----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:44:03]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.808883520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.856851440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.964872489999999 Atomic positions (fractional): *1 S 0.97225913120464 0.25000000000000 0.61721020267958 32.065 2 S 0.02774086879536 0.75000000000000 0.38278979732042 32.065 3 S 0.47225913120464 0.25000000000000 0.88278979732042 32.065 4 S 0.52774086879536 0.75000000000000 0.11721020267958 32.065 *5 S 0.74272647343098 0.75000000000000 0.52540029616592 32.065 6 S 0.25727352656902 0.25000000000000 0.47459970383408 32.065 7 S 0.24272647343098 0.75000000000000 0.97459970383408 32.065 8 S 0.75727352656902 0.25000000000000 0.02540029616592 32.065 *9 S 0.53561763599619 0.25000000000000 0.38345454538391 32.065 10 S 0.46438236400381 0.75000000000000 0.61654545461609 32.065 11 S 0.03561763599619 0.25000000000000 0.11654545461609 32.065 12 S 0.96438236400381 0.75000000000000 0.88345454538391 32.065 *13 S 0.78173656088506 0.75000000000000 0.26498458024185 32.065 14 S 0.21826343911494 0.25000000000000 0.73501541975815 32.065 15 S 0.28173656088506 0.75000000000000 0.23501541975815 32.065 16 S 0.71826343911494 0.25000000000000 0.76498458024185 32.065 *17 Ca 0.63141833674816 0.75000000000000 0.91853022562944 40.078 18 Ca 0.36858166325184 0.25000000000000 0.08146977437056 40.078 19 Ca 0.13141833674816 0.75000000000000 0.58146977437056 40.078 20 Ca 0.86858166325184 0.25000000000000 0.41853022562944 40.078 *21 Y 0.89303221136843 0.75000000000000 0.08541807747847 88.906 22 Y 0.10696778863157 0.25000000000000 0.91458192252153 88.906 23 Y 0.39303221136842 0.75000000000000 0.41458192252153 88.906 24 Y 0.60696778863157 0.25000000000000 0.58541807747847 88.906 *25 Y 0.64589860659498 0.25000000000000 0.20266924893813 88.906 26 Y 0.35410139340502 0.75000000000000 0.79733075106187 88.906 27 Y 0.14589860659498 0.25000000000000 0.29733075106187 88.906 28 Y 0.85410139340502 0.75000000000000 0.70266924893813 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.808883520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.856851440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.964872489999999 Atomic positions (fractional): *1 S 0.97225913120464 0.25000000000000 0.61721020267958 32.065 > 1 2 S 0.02774086879536 0.75000000000000 0.38278979732042 32.065 > 2 3 S 0.47225913120464 0.25000000000000 0.88278979732042 32.065 > 3 4 S 0.52774086879536 0.75000000000000 0.11721020267958 32.065 > 4 *5 S 0.74272647343098 0.75000000000000 0.52540029616592 32.065 > 5 6 S 0.25727352656902 0.25000000000000 0.47459970383408 32.065 > 6 7 S 0.24272647343098 0.75000000000000 0.97459970383408 32.065 > 7 8 S 0.75727352656902 0.25000000000000 0.02540029616592 32.065 > 8 *9 S 0.53561763599619 0.25000000000000 0.38345454538391 32.065 > 9 10 S 0.46438236400381 0.75000000000000 0.61654545461609 32.065 > 10 11 S 0.03561763599619 0.25000000000000 0.11654545461609 32.065 > 11 12 S 0.96438236400381 0.75000000000000 0.88345454538391 32.065 > 12 *13 S 0.78173656088506 0.75000000000000 0.26498458024185 32.065 > 13 14 S 0.21826343911494 0.25000000000000 0.73501541975815 32.065 > 14 15 S 0.28173656088506 0.75000000000000 0.23501541975815 32.065 > 15 16 S 0.71826343911494 0.25000000000000 0.76498458024185 32.065 > 16 *17 Ca 0.63141833674816 0.75000000000000 0.91853022562944 40.078 > 17 18 Ca 0.36858166325184 0.25000000000000 0.08146977437056 40.078 > 18 19 Ca 0.13141833674816 0.75000000000000 0.58146977437056 40.078 > 19 20 Ca 0.86858166325184 0.25000000000000 0.41853022562944 40.078 > 20 *21 Y 0.89303221136843 0.75000000000000 0.08541807747847 88.906 > 21 22 Y 0.10696778863157 0.25000000000000 0.91458192252153 88.906 > 22 23 Y 0.39303221136842 0.75000000000000 0.41458192252153 88.906 > 23 24 Y 0.60696778863157 0.25000000000000 0.58541807747847 88.906 > 24 *25 Y 0.64589860659498 0.25000000000000 0.20266924893813 88.906 > 25 26 Y 0.35410139340502 0.75000000000000 0.79733075106187 88.906 > 26 27 Y 0.14589860659498 0.25000000000000 0.29733075106187 88.906 > 27 28 Y 0.85410139340502 0.75000000000000 0.70266924893813 88.906 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.808883520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.427405759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.964872489999999 Atomic positions (fractional): *1 S 0.97225913120464 0.06250000000000 0.61721020267958 32.065 > 1 2 S 0.97225913120464 0.31250000000000 0.61721020267958 32.065 > 1 3 S 0.97225913120464 0.56250000000000 0.61721020267958 32.065 > 1 4 S 0.97225913120464 0.81250000000000 0.61721020267958 32.065 > 1 5 S 0.02774086879536 0.18750000000000 0.38278979732042 32.065 > 2 6 S 0.02774086879536 0.43750000000000 0.38278979732042 32.065 > 2 7 S 0.02774086879536 0.68750000000000 0.38278979732042 32.065 > 2 8 S 0.02774086879536 0.93750000000000 0.38278979732042 32.065 > 2 9 S 0.47225913120464 0.06250000000000 0.88278979732042 32.065 > 3 10 S 0.47225913120464 0.31250000000000 0.88278979732042 32.065 > 3 11 S 0.47225913120464 0.56250000000000 0.88278979732042 32.065 > 3 12 S 0.47225913120464 0.81250000000000 0.88278979732042 32.065 > 3 13 S 0.52774086879536 0.18750000000000 0.11721020267958 32.065 > 4 14 S 0.52774086879536 0.43750000000000 0.11721020267958 32.065 > 4 15 S 0.52774086879536 0.68750000000000 0.11721020267958 32.065 > 4 16 S 0.52774086879536 0.93750000000000 0.11721020267958 32.065 > 4 *17 S 0.74272647343098 0.18750000000000 0.52540029616592 32.065 > 5 18 S 0.74272647343098 0.43750000000000 0.52540029616592 32.065 > 5 19 S 0.74272647343098 0.68750000000000 0.52540029616592 32.065 > 5 20 S 0.74272647343098 0.93750000000000 0.52540029616592 32.065 > 5 21 S 0.25727352656902 0.06250000000000 0.47459970383408 32.065 > 6 22 S 0.25727352656902 0.31250000000000 0.47459970383408 32.065 > 6 23 S 0.25727352656902 0.56250000000000 0.47459970383408 32.065 > 6 24 S 0.25727352656902 0.81250000000000 0.47459970383408 32.065 > 6 25 S 0.24272647343098 0.18750000000000 0.97459970383408 32.065 > 7 26 S 0.24272647343098 0.43750000000000 0.97459970383408 32.065 > 7 27 S 0.24272647343098 0.68750000000000 0.97459970383408 32.065 > 7 28 S 0.24272647343098 0.93750000000000 0.97459970383408 32.065 > 7 29 S 0.75727352656902 0.06250000000000 0.02540029616592 32.065 > 8 30 S 0.75727352656902 0.31250000000000 0.02540029616592 32.065 > 8 31 S 0.75727352656902 0.56250000000000 0.02540029616592 32.065 > 8 32 S 0.75727352656902 0.81250000000000 0.02540029616592 32.065 > 8 *33 S 0.53561763599619 0.06250000000000 0.38345454538391 32.065 > 9 34 S 0.53561763599619 0.31250000000000 0.38345454538391 32.065 > 9 35 S 0.53561763599619 0.56250000000000 0.38345454538391 32.065 > 9 36 S 0.53561763599619 0.81250000000000 0.38345454538391 32.065 > 9 37 S 0.46438236400381 0.18750000000000 0.61654545461609 32.065 > 10 38 S 0.46438236400381 0.43750000000000 0.61654545461609 32.065 > 10 39 S 0.46438236400381 0.68750000000000 0.61654545461609 32.065 > 10 40 S 0.46438236400381 0.93750000000000 0.61654545461609 32.065 > 10 41 S 0.03561763599619 0.06250000000000 0.11654545461609 32.065 > 11 42 S 0.03561763599619 0.31250000000000 0.11654545461609 32.065 > 11 43 S 0.03561763599619 0.56250000000000 0.11654545461609 32.065 > 11 44 S 0.03561763599619 0.81250000000000 0.11654545461609 32.065 > 11 45 S 0.96438236400381 0.18750000000000 0.88345454538391 32.065 > 12 46 S 0.96438236400381 0.43750000000000 0.88345454538391 32.065 > 12 47 S 0.96438236400381 0.68750000000000 0.88345454538391 32.065 > 12 48 S 0.96438236400381 0.93750000000000 0.88345454538391 32.065 > 12 *49 S 0.78173656088506 0.18750000000000 0.26498458024185 32.065 > 13 50 S 0.78173656088506 0.43750000000000 0.26498458024185 32.065 > 13 51 S 0.78173656088506 0.68750000000000 0.26498458024185 32.065 > 13 52 S 0.78173656088506 0.93750000000000 0.26498458024185 32.065 > 13 53 S 0.21826343911494 0.06250000000000 0.73501541975815 32.065 > 14 54 S 0.21826343911494 0.31250000000000 0.73501541975815 32.065 > 14 55 S 0.21826343911494 0.56250000000000 0.73501541975815 32.065 > 14 56 S 0.21826343911494 0.81250000000000 0.73501541975815 32.065 > 14 57 S 0.28173656088506 0.18750000000000 0.23501541975815 32.065 > 15 58 S 0.28173656088506 0.43750000000000 0.23501541975815 32.065 > 15 59 S 0.28173656088506 0.68750000000000 0.23501541975815 32.065 > 15 60 S 0.28173656088506 0.93750000000000 0.23501541975815 32.065 > 15 61 S 0.71826343911494 0.06250000000000 0.76498458024185 32.065 > 16 62 S 0.71826343911494 0.31250000000000 0.76498458024185 32.065 > 16 63 S 0.71826343911494 0.56250000000000 0.76498458024185 32.065 > 16 64 S 0.71826343911494 0.81250000000000 0.76498458024185 32.065 > 16 *65 Ca 0.63141833674816 0.18750000000000 0.91853022562944 40.078 > 17 66 Ca 0.63141833674816 0.43750000000000 0.91853022562944 40.078 > 17 67 Ca 0.63141833674816 0.68750000000000 0.91853022562944 40.078 > 17 68 Ca 0.63141833674816 0.93750000000000 0.91853022562944 40.078 > 17 69 Ca 0.36858166325184 0.06250000000000 0.08146977437056 40.078 > 18 70 Ca 0.36858166325184 0.31250000000000 0.08146977437056 40.078 > 18 71 Ca 0.36858166325184 0.56250000000000 0.08146977437056 40.078 > 18 72 Ca 0.36858166325184 0.81250000000000 0.08146977437056 40.078 > 18 73 Ca 0.13141833674816 0.18750000000000 0.58146977437056 40.078 > 19 74 Ca 0.13141833674816 0.43750000000000 0.58146977437056 40.078 > 19 75 Ca 0.13141833674816 0.68750000000000 0.58146977437056 40.078 > 19 76 Ca 0.13141833674816 0.93750000000000 0.58146977437056 40.078 > 19 77 Ca 0.86858166325184 0.06250000000000 0.41853022562944 40.078 > 20 78 Ca 0.86858166325184 0.31250000000000 0.41853022562944 40.078 > 20 79 Ca 0.86858166325184 0.56250000000000 0.41853022562944 40.078 > 20 80 Ca 0.86858166325184 0.81250000000000 0.41853022562944 40.078 > 20 *81 Y 0.89303221136843 0.18750000000000 0.08541807747847 88.906 > 21 82 Y 0.89303221136843 0.43750000000000 0.08541807747847 88.906 > 21 83 Y 0.89303221136843 0.68750000000000 0.08541807747847 88.906 > 21 84 Y 0.89303221136843 0.93750000000000 0.08541807747847 88.906 > 21 85 Y 0.10696778863157 0.06250000000000 0.91458192252153 88.906 > 22 86 Y 0.10696778863157 0.31250000000000 0.91458192252153 88.906 > 22 87 Y 0.10696778863157 0.56250000000000 0.91458192252153 88.906 > 22 88 Y 0.10696778863157 0.81250000000000 0.91458192252153 88.906 > 22 89 Y 0.39303221136842 0.18750000000000 0.41458192252153 88.906 > 23 90 Y 0.39303221136842 0.43750000000000 0.41458192252153 88.906 > 23 91 Y 0.39303221136842 0.68750000000000 0.41458192252153 88.906 > 23 92 Y 0.39303221136842 0.93750000000000 0.41458192252153 88.906 > 23 93 Y 0.60696778863157 0.06250000000000 0.58541807747847 88.906 > 24 94 Y 0.60696778863157 0.31250000000000 0.58541807747847 88.906 > 24 95 Y 0.60696778863157 0.56250000000000 0.58541807747847 88.906 > 24 96 Y 0.60696778863157 0.81250000000000 0.58541807747847 88.906 > 24 *97 Y 0.64589860659498 0.06250000000000 0.20266924893813 88.906 > 25 98 Y 0.64589860659498 0.31250000000000 0.20266924893813 88.906 > 25 99 Y 0.64589860659498 0.56250000000000 0.20266924893813 88.906 > 25 100 Y 0.64589860659498 0.81250000000000 0.20266924893813 88.906 > 25 101 Y 0.35410139340502 0.18750000000000 0.79733075106187 88.906 > 26 102 Y 0.35410139340502 0.43750000000000 0.79733075106187 88.906 > 26 103 Y 0.35410139340502 0.68750000000000 0.79733075106187 88.906 > 26 104 Y 0.35410139340502 0.93750000000000 0.79733075106187 88.906 > 26 105 Y 0.14589860659498 0.06250000000000 0.29733075106187 88.906 > 27 106 Y 0.14589860659498 0.31250000000000 0.29733075106187 88.906 > 27 107 Y 0.14589860659498 0.56250000000000 0.29733075106187 88.906 > 27 108 Y 0.14589860659498 0.81250000000000 0.29733075106187 88.906 > 27 109 Y 0.85410139340502 0.18750000000000 0.70266924893813 88.906 > 28 110 Y 0.85410139340502 0.43750000000000 0.70266924893813 88.906 > 28 111 Y 0.85410139340502 0.68750000000000 0.70266924893813 88.906 > 28 112 Y 0.85410139340502 0.93750000000000 0.70266924893813 88.906 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5193029 0.0000000 0.0000000 0.0000000 7.0504646 0.0000000 0.0000000 0.0000000 6.2213828 -------------------------- Born effective charges -------------------------- 1 S -2.6553845 0.0000000 0.5156538 0.0000000 -3.1739772 0.0000000 0.2985536 0.0000000 -2.0367861 2 S -2.6553845 0.0000000 0.5156538 0.0000000 -3.1739772 0.0000000 0.2985536 0.0000000 -2.0367861 3 S -2.6553845 0.0000000 -0.5156538 0.0000000 -3.1739772 0.0000000 -0.2985536 0.0000000 -2.0367861 4 S -2.6553845 0.0000000 -0.5156538 0.0000000 -3.1739772 0.0000000 -0.2985536 0.0000000 -2.0367861 5 S -2.6439705 0.0000000 0.0281279 0.0000000 -2.9196751 0.0000000 0.1359569 0.0000000 -2.0116179 6 S -2.6439705 0.0000000 0.0281279 0.0000000 -2.9196751 0.0000000 0.1359569 0.0000000 -2.0116179 7 S -2.6439705 0.0000000 -0.0281279 0.0000000 -2.9196751 0.0000000 -0.1359569 0.0000000 -2.0116179 8 S -2.6439705 0.0000000 -0.0281279 0.0000000 -2.9196751 0.0000000 -0.1359569 0.0000000 -2.0116179 9 S -2.6300918 0.0000000 0.3030805 0.0000000 -2.3979284 0.0000000 0.3655437 0.0000000 -2.8893893 10 S -2.6300918 0.0000000 0.3030805 0.0000000 -2.3979284 0.0000000 0.3655437 0.0000000 -2.8893893 11 S -2.6300918 0.0000000 -0.3030805 0.0000000 -2.3979284 0.0000000 -0.3655437 0.0000000 -2.8893893 12 S -2.6300918 0.0000000 -0.3030805 0.0000000 -2.3979284 0.0000000 -0.3655437 0.0000000 -2.8893893 13 S -2.4358158 0.0000000 -0.0275534 0.0000000 -2.8799625 0.0000000 -0.0760469 0.0000000 -2.3520739 14 S -2.4358158 0.0000000 -0.0275534 0.0000000 -2.8799625 0.0000000 -0.0760469 0.0000000 -2.3520739 15 S -2.4358158 0.0000000 0.0275534 0.0000000 -2.8799625 0.0000000 0.0760469 0.0000000 -2.3520739 16 S -2.4358158 0.0000000 0.0275534 0.0000000 -2.8799625 0.0000000 0.0760469 0.0000000 -2.3520739 17 Ca 2.7587260 0.0000000 0.1213952 0.0000000 2.6289144 0.0000000 0.1142883 0.0000000 2.8252689 18 Ca 2.7587260 0.0000000 0.1213952 0.0000000 2.6289144 0.0000000 0.1142883 0.0000000 2.8252689 19 Ca 2.7587260 0.0000000 -0.1213952 0.0000000 2.6289144 0.0000000 -0.1142883 0.0000000 2.8252689 20 Ca 2.7587260 0.0000000 -0.1213952 0.0000000 2.6289144 0.0000000 -0.1142883 0.0000000 2.8252689 21 Y 3.9791669 0.0000000 -0.5695160 0.0000000 4.3100330 0.0000000 -0.5258948 0.0000000 3.0511051 22 Y 3.9791669 0.0000000 -0.5695160 0.0000000 4.3100330 0.0000000 -0.5258948 0.0000000 3.0511051 23 Y 3.9791669 0.0000000 0.5695160 0.0000000 4.3100330 0.0000000 0.5258948 0.0000000 3.0511051 24 Y 3.9791669 0.0000000 0.5695160 0.0000000 4.3100330 0.0000000 0.5258948 0.0000000 3.0511051 25 Y 3.6273697 0.0000000 -0.4802484 0.0000000 4.4325958 0.0000000 -0.4638378 0.0000000 3.4134933 26 Y 3.6273697 0.0000000 -0.4802484 0.0000000 4.4325958 0.0000000 -0.4638378 0.0000000 3.4134933 27 Y 3.6273697 0.0000000 0.4802484 0.0000000 4.4325958 0.0000000 0.4638378 0.0000000 3.4134933 28 Y 3.6273697 0.0000000 0.4802484 0.0000000 4.4325958 0.0000000 0.4638378 0.0000000 3.4134933 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 480 - Time: 3.114 Solver_block: 200 / 480 - Time: 3.071 Solver_block: 300 / 480 - Time: 3.111 Solver_block: 400 / 480 - Time: 3.074 Solver_block: 480 / 480 - Time: 2.521 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.193 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), 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 04:44:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:44:46]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.808883520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.856851440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.964872489999999 Atomic positions (fractional): 1 S 0.97225913120464 0.25000000000000 0.61721020267958 32.065 2 S 0.02774086879536 0.75000000000000 0.38278979732042 32.065 3 S 0.47225913120464 0.25000000000000 0.88278979732042 32.065 4 S 0.52774086879536 0.75000000000000 0.11721020267958 32.065 5 S 0.74272647343098 0.75000000000000 0.52540029616592 32.065 6 S 0.25727352656902 0.25000000000000 0.47459970383408 32.065 7 S 0.24272647343098 0.75000000000000 0.97459970383408 32.065 8 S 0.75727352656902 0.25000000000000 0.02540029616592 32.065 9 S 0.53561763599619 0.25000000000000 0.38345454538391 32.065 10 S 0.46438236400381 0.75000000000000 0.61654545461609 32.065 11 S 0.03561763599619 0.25000000000000 0.11654545461609 32.065 12 S 0.96438236400381 0.75000000000000 0.88345454538391 32.065 13 S 0.78173656088506 0.75000000000000 0.26498458024185 32.065 14 S 0.21826343911494 0.25000000000000 0.73501541975815 32.065 15 S 0.28173656088506 0.75000000000000 0.23501541975815 32.065 16 S 0.71826343911494 0.25000000000000 0.76498458024185 32.065 17 Ca 0.63141833674816 0.75000000000000 0.91853022562944 40.078 18 Ca 0.36858166325184 0.25000000000000 0.08146977437056 40.078 19 Ca 0.13141833674816 0.75000000000000 0.58146977437056 40.078 20 Ca 0.86858166325184 0.25000000000000 0.41853022562944 40.078 21 Y 0.89303221136843 0.75000000000000 0.08541807747847 88.906 22 Y 0.10696778863157 0.25000000000000 0.91458192252153 88.906 23 Y 0.39303221136842 0.75000000000000 0.41458192252153 88.906 24 Y 0.60696778863157 0.25000000000000 0.58541807747847 88.906 25 Y 0.64589860659498 0.25000000000000 0.20266924893813 88.906 26 Y 0.35410139340502 0.75000000000000 0.79733075106187 88.906 27 Y 0.14589860659498 0.25000000000000 0.29733075106187 88.906 28 Y 0.85410139340502 0.75000000000000 0.70266924893813 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.808883520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.427405759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.964872489999999 Atomic positions (fractional): 1 S 0.97225913120464 0.06250000000000 0.61721020267958 32.065 > 1 2 S 0.97225913120464 0.31250000000000 0.61721020267958 32.065 > 1 3 S 0.97225913120464 0.56250000000000 0.61721020267958 32.065 > 1 4 S 0.97225913120464 0.81250000000000 0.61721020267958 32.065 > 1 5 S 0.02774086879536 0.18750000000000 0.38278979732042 32.065 > 5 6 S 0.02774086879536 0.43750000000000 0.38278979732042 32.065 > 5 7 S 0.02774086879536 0.68750000000000 0.38278979732042 32.065 > 5 8 S 0.02774086879536 0.93750000000000 0.38278979732042 32.065 > 5 9 S 0.47225913120464 0.06250000000000 0.88278979732042 32.065 > 9 10 S 0.47225913120464 0.31250000000000 0.88278979732042 32.065 > 9 11 S 0.47225913120464 0.56250000000000 0.88278979732042 32.065 > 9 12 S 0.47225913120464 0.81250000000000 0.88278979732042 32.065 > 9 13 S 0.52774086879536 0.18750000000000 0.11721020267958 32.065 > 13 14 S 0.52774086879536 0.43750000000000 0.11721020267958 32.065 > 13 15 S 0.52774086879536 0.68750000000000 0.11721020267958 32.065 > 13 16 S 0.52774086879536 0.93750000000000 0.11721020267958 32.065 > 13 17 S 0.74272647343098 0.18750000000000 0.52540029616592 32.065 > 17 18 S 0.74272647343098 0.43750000000000 0.52540029616592 32.065 > 17 19 S 0.74272647343098 0.68750000000000 0.52540029616592 32.065 > 17 20 S 0.74272647343098 0.93750000000000 0.52540029616592 32.065 > 17 21 S 0.25727352656902 0.06250000000000 0.47459970383408 32.065 > 21 22 S 0.25727352656902 0.31250000000000 0.47459970383408 32.065 > 21 23 S 0.25727352656902 0.56250000000000 0.47459970383408 32.065 > 21 24 S 0.25727352656902 0.81250000000000 0.47459970383408 32.065 > 21 25 S 0.24272647343098 0.18750000000000 0.97459970383408 32.065 > 25 26 S 0.24272647343098 0.43750000000000 0.97459970383408 32.065 > 25 27 S 0.24272647343098 0.68750000000000 0.97459970383408 32.065 > 25 28 S 0.24272647343098 0.93750000000000 0.97459970383408 32.065 > 25 29 S 0.75727352656902 0.06250000000000 0.02540029616592 32.065 > 29 30 S 0.75727352656902 0.31250000000000 0.02540029616592 32.065 > 29 31 S 0.75727352656902 0.56250000000000 0.02540029616592 32.065 > 29 32 S 0.75727352656902 0.81250000000000 0.02540029616592 32.065 > 29 33 S 0.53561763599619 0.06250000000000 0.38345454538391 32.065 > 33 34 S 0.53561763599619 0.31250000000000 0.38345454538391 32.065 > 33 35 S 0.53561763599619 0.56250000000000 0.38345454538391 32.065 > 33 36 S 0.53561763599619 0.81250000000000 0.38345454538391 32.065 > 33 37 S 0.46438236400381 0.18750000000000 0.61654545461609 32.065 > 37 38 S 0.46438236400381 0.43750000000000 0.61654545461609 32.065 > 37 39 S 0.46438236400381 0.68750000000000 0.61654545461609 32.065 > 37 40 S 0.46438236400381 0.93750000000000 0.61654545461609 32.065 > 37 41 S 0.03561763599619 0.06250000000000 0.11654545461609 32.065 > 41 42 S 0.03561763599619 0.31250000000000 0.11654545461609 32.065 > 41 43 S 0.03561763599619 0.56250000000000 0.11654545461609 32.065 > 41 44 S 0.03561763599619 0.81250000000000 0.11654545461609 32.065 > 41 45 S 0.96438236400381 0.18750000000000 0.88345454538391 32.065 > 45 46 S 0.96438236400381 0.43750000000000 0.88345454538391 32.065 > 45 47 S 0.96438236400381 0.68750000000000 0.88345454538391 32.065 > 45 48 S 0.96438236400381 0.93750000000000 0.88345454538391 32.065 > 45 49 S 0.78173656088506 0.18750000000000 0.26498458024185 32.065 > 49 50 S 0.78173656088506 0.43750000000000 0.26498458024185 32.065 > 49 51 S 0.78173656088506 0.68750000000000 0.26498458024185 32.065 > 49 52 S 0.78173656088506 0.93750000000000 0.26498458024185 32.065 > 49 53 S 0.21826343911494 0.06250000000000 0.73501541975815 32.065 > 53 54 S 0.21826343911494 0.31250000000000 0.73501541975815 32.065 > 53 55 S 0.21826343911494 0.56250000000000 0.73501541975815 32.065 > 53 56 S 0.21826343911494 0.81250000000000 0.73501541975815 32.065 > 53 57 S 0.28173656088506 0.18750000000000 0.23501541975815 32.065 > 57 58 S 0.28173656088506 0.43750000000000 0.23501541975815 32.065 > 57 59 S 0.28173656088506 0.68750000000000 0.23501541975815 32.065 > 57 60 S 0.28173656088506 0.93750000000000 0.23501541975815 32.065 > 57 61 S 0.71826343911494 0.06250000000000 0.76498458024185 32.065 > 61 62 S 0.71826343911494 0.31250000000000 0.76498458024185 32.065 > 61 63 S 0.71826343911494 0.56250000000000 0.76498458024185 32.065 > 61 64 S 0.71826343911494 0.81250000000000 0.76498458024185 32.065 > 61 65 Ca 0.63141833674816 0.18750000000000 0.91853022562944 40.078 > 65 66 Ca 0.63141833674816 0.43750000000000 0.91853022562944 40.078 > 65 67 Ca 0.63141833674816 0.68750000000000 0.91853022562944 40.078 > 65 68 Ca 0.63141833674816 0.93750000000000 0.91853022562944 40.078 > 65 69 Ca 0.36858166325184 0.06250000000000 0.08146977437056 40.078 > 69 70 Ca 0.36858166325184 0.31250000000000 0.08146977437056 40.078 > 69 71 Ca 0.36858166325184 0.56250000000000 0.08146977437056 40.078 > 69 72 Ca 0.36858166325184 0.81250000000000 0.08146977437056 40.078 > 69 73 Ca 0.13141833674816 0.18750000000000 0.58146977437056 40.078 > 73 74 Ca 0.13141833674816 0.43750000000000 0.58146977437056 40.078 > 73 75 Ca 0.13141833674816 0.68750000000000 0.58146977437056 40.078 > 73 76 Ca 0.13141833674816 0.93750000000000 0.58146977437056 40.078 > 73 77 Ca 0.86858166325184 0.06250000000000 0.41853022562944 40.078 > 77 78 Ca 0.86858166325184 0.31250000000000 0.41853022562944 40.078 > 77 79 Ca 0.86858166325184 0.56250000000000 0.41853022562944 40.078 > 77 80 Ca 0.86858166325184 0.81250000000000 0.41853022562944 40.078 > 77 81 Y 0.89303221136843 0.18750000000000 0.08541807747847 88.906 > 81 82 Y 0.89303221136843 0.43750000000000 0.08541807747847 88.906 > 81 83 Y 0.89303221136843 0.68750000000000 0.08541807747847 88.906 > 81 84 Y 0.89303221136843 0.93750000000000 0.08541807747847 88.906 > 81 85 Y 0.10696778863157 0.06250000000000 0.91458192252153 88.906 > 85 86 Y 0.10696778863157 0.31250000000000 0.91458192252153 88.906 > 85 87 Y 0.10696778863157 0.56250000000000 0.91458192252153 88.906 > 85 88 Y 0.10696778863157 0.81250000000000 0.91458192252153 88.906 > 85 89 Y 0.39303221136842 0.18750000000000 0.41458192252153 88.906 > 89 90 Y 0.39303221136842 0.43750000000000 0.41458192252153 88.906 > 89 91 Y 0.39303221136842 0.68750000000000 0.41458192252153 88.906 > 89 92 Y 0.39303221136842 0.93750000000000 0.41458192252153 88.906 > 89 93 Y 0.60696778863157 0.06250000000000 0.58541807747847 88.906 > 93 94 Y 0.60696778863157 0.31250000000000 0.58541807747847 88.906 > 93 95 Y 0.60696778863157 0.56250000000000 0.58541807747847 88.906 > 93 96 Y 0.60696778863157 0.81250000000000 0.58541807747847 88.906 > 93 97 Y 0.64589860659498 0.06250000000000 0.20266924893813 88.906 > 97 98 Y 0.64589860659498 0.31250000000000 0.20266924893813 88.906 > 97 99 Y 0.64589860659498 0.56250000000000 0.20266924893813 88.906 > 97 100 Y 0.64589860659498 0.81250000000000 0.20266924893813 88.906 > 97 101 Y 0.35410139340502 0.18750000000000 0.79733075106187 88.906 > 101 102 Y 0.35410139340502 0.43750000000000 0.79733075106187 88.906 > 101 103 Y 0.35410139340502 0.68750000000000 0.79733075106187 88.906 > 101 104 Y 0.35410139340502 0.93750000000000 0.79733075106187 88.906 > 101 105 Y 0.14589860659498 0.06250000000000 0.29733075106187 88.906 > 105 106 Y 0.14589860659498 0.31250000000000 0.29733075106187 88.906 > 105 107 Y 0.14589860659498 0.56250000000000 0.29733075106187 88.906 > 105 108 Y 0.14589860659498 0.81250000000000 0.29733075106187 88.906 > 105 109 Y 0.85410139340502 0.18750000000000 0.70266924893813 88.906 > 109 110 Y 0.85410139340502 0.43750000000000 0.70266924893813 88.906 > 109 111 Y 0.85410139340502 0.68750000000000 0.70266924893813 88.906 > 109 112 Y 0.85410139340502 0.93750000000000 0.70266924893813 88.906 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5193029 0.0000000 0.0000000 0.0000000 7.0504646 0.0000000 0.0000000 0.0000000 6.2213828 -------------------------- Born effective charges -------------------------- 1 S -2.6553845 0.0000000 0.5156538 0.0000000 -3.1739772 0.0000000 0.2985536 0.0000000 -2.0367861 2 S -2.6553845 0.0000000 0.5156538 0.0000000 -3.1739772 0.0000000 0.2985536 0.0000000 -2.0367861 3 S -2.6553845 0.0000000 -0.5156538 0.0000000 -3.1739772 0.0000000 -0.2985536 0.0000000 -2.0367861 4 S -2.6553845 0.0000000 -0.5156538 0.0000000 -3.1739772 0.0000000 -0.2985536 0.0000000 -2.0367861 5 S -2.6439705 0.0000000 0.0281279 0.0000000 -2.9196751 0.0000000 0.1359569 0.0000000 -2.0116179 6 S -2.6439705 0.0000000 0.0281279 0.0000000 -2.9196751 0.0000000 0.1359569 0.0000000 -2.0116179 7 S -2.6439705 0.0000000 -0.0281279 0.0000000 -2.9196751 0.0000000 -0.1359569 0.0000000 -2.0116179 8 S -2.6439705 0.0000000 -0.0281279 0.0000000 -2.9196751 0.0000000 -0.1359569 0.0000000 -2.0116179 9 S -2.6300918 0.0000000 0.3030805 0.0000000 -2.3979284 0.0000000 0.3655437 0.0000000 -2.8893893 10 S -2.6300918 0.0000000 0.3030805 0.0000000 -2.3979284 0.0000000 0.3655437 0.0000000 -2.8893893 11 S -2.6300918 0.0000000 -0.3030805 0.0000000 -2.3979284 0.0000000 -0.3655437 0.0000000 -2.8893893 12 S -2.6300918 0.0000000 -0.3030805 0.0000000 -2.3979284 0.0000000 -0.3655437 0.0000000 -2.8893893 13 S -2.4358158 0.0000000 -0.0275534 0.0000000 -2.8799625 0.0000000 -0.0760469 0.0000000 -2.3520739 14 S -2.4358158 0.0000000 -0.0275534 0.0000000 -2.8799625 0.0000000 -0.0760469 0.0000000 -2.3520739 15 S -2.4358158 0.0000000 0.0275534 0.0000000 -2.8799625 0.0000000 0.0760469 0.0000000 -2.3520739 16 S -2.4358158 0.0000000 0.0275534 0.0000000 -2.8799625 0.0000000 0.0760469 0.0000000 -2.3520739 17 Ca 2.7587260 0.0000000 0.1213952 0.0000000 2.6289144 0.0000000 0.1142883 0.0000000 2.8252689 18 Ca 2.7587260 0.0000000 0.1213952 0.0000000 2.6289144 0.0000000 0.1142883 0.0000000 2.8252689 19 Ca 2.7587260 0.0000000 -0.1213952 0.0000000 2.6289144 0.0000000 -0.1142883 0.0000000 2.8252689 20 Ca 2.7587260 0.0000000 -0.1213952 0.0000000 2.6289144 0.0000000 -0.1142883 0.0000000 2.8252689 21 Y 3.9791669 0.0000000 -0.5695160 0.0000000 4.3100330 0.0000000 -0.5258948 0.0000000 3.0511051 22 Y 3.9791669 0.0000000 -0.5695160 0.0000000 4.3100330 0.0000000 -0.5258948 0.0000000 3.0511051 23 Y 3.9791669 0.0000000 0.5695160 0.0000000 4.3100330 0.0000000 0.5258948 0.0000000 3.0511051 24 Y 3.9791669 0.0000000 0.5695160 0.0000000 4.3100330 0.0000000 0.5258948 0.0000000 3.0511051 25 Y 3.6273697 0.0000000 -0.4802484 0.0000000 4.4325958 0.0000000 -0.4638378 0.0000000 3.4134933 26 Y 3.6273697 0.0000000 -0.4802484 0.0000000 4.4325958 0.0000000 -0.4638378 0.0000000 3.4134933 27 Y 3.6273697 0.0000000 0.4802484 0.0000000 4.4325958 0.0000000 0.4638378 0.0000000 3.4134933 28 Y 3.6273697 0.0000000 0.4802484 0.0000000 4.4325958 0.0000000 0.4638378 0.0000000 3.4134933 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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 (yxx) -0.00000000 (yxx) -0.00000000 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 04:45:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:45:12]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.808883520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.856851440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.964872489999999 Atomic positions (fractional): 1 S 0.97225913120464 0.25000000000000 0.61721020267958 32.065 2 S 0.02774086879536 0.75000000000000 0.38278979732042 32.065 3 S 0.47225913120464 0.25000000000000 0.88278979732042 32.065 4 S 0.52774086879536 0.75000000000000 0.11721020267958 32.065 5 S 0.74272647343098 0.75000000000000 0.52540029616592 32.065 6 S 0.25727352656902 0.25000000000000 0.47459970383408 32.065 7 S 0.24272647343098 0.75000000000000 0.97459970383408 32.065 8 S 0.75727352656902 0.25000000000000 0.02540029616592 32.065 9 S 0.53561763599619 0.25000000000000 0.38345454538391 32.065 10 S 0.46438236400381 0.75000000000000 0.61654545461609 32.065 11 S 0.03561763599619 0.25000000000000 0.11654545461609 32.065 12 S 0.96438236400381 0.75000000000000 0.88345454538391 32.065 13 S 0.78173656088506 0.75000000000000 0.26498458024185 32.065 14 S 0.21826343911494 0.25000000000000 0.73501541975815 32.065 15 S 0.28173656088506 0.75000000000000 0.23501541975815 32.065 16 S 0.71826343911494 0.25000000000000 0.76498458024185 32.065 17 Ca 0.63141833674816 0.75000000000000 0.91853022562944 40.078 18 Ca 0.36858166325184 0.25000000000000 0.08146977437056 40.078 19 Ca 0.13141833674816 0.75000000000000 0.58146977437056 40.078 20 Ca 0.86858166325184 0.25000000000000 0.41853022562944 40.078 21 Y 0.89303221136843 0.75000000000000 0.08541807747847 88.906 22 Y 0.10696778863157 0.25000000000000 0.91458192252153 88.906 23 Y 0.39303221136842 0.75000000000000 0.41458192252153 88.906 24 Y 0.60696778863157 0.25000000000000 0.58541807747847 88.906 25 Y 0.64589860659498 0.25000000000000 0.20266924893813 88.906 26 Y 0.35410139340502 0.75000000000000 0.79733075106187 88.906 27 Y 0.14589860659498 0.25000000000000 0.29733075106187 88.906 28 Y 0.85410139340502 0.75000000000000 0.70266924893813 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.808883520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.427405759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.964872489999999 Atomic positions (fractional): 1 S 0.97225913120464 0.06250000000000 0.61721020267958 32.065 > 1 2 S 0.97225913120464 0.31250000000000 0.61721020267958 32.065 > 1 3 S 0.97225913120464 0.56250000000000 0.61721020267958 32.065 > 1 4 S 0.97225913120464 0.81250000000000 0.61721020267958 32.065 > 1 5 S 0.02774086879536 0.18750000000000 0.38278979732042 32.065 > 5 6 S 0.02774086879536 0.43750000000000 0.38278979732042 32.065 > 5 7 S 0.02774086879536 0.68750000000000 0.38278979732042 32.065 > 5 8 S 0.02774086879536 0.93750000000000 0.38278979732042 32.065 > 5 9 S 0.47225913120464 0.06250000000000 0.88278979732042 32.065 > 9 10 S 0.47225913120464 0.31250000000000 0.88278979732042 32.065 > 9 11 S 0.47225913120464 0.56250000000000 0.88278979732042 32.065 > 9 12 S 0.47225913120464 0.81250000000000 0.88278979732042 32.065 > 9 13 S 0.52774086879536 0.18750000000000 0.11721020267958 32.065 > 13 14 S 0.52774086879536 0.43750000000000 0.11721020267958 32.065 > 13 15 S 0.52774086879536 0.68750000000000 0.11721020267958 32.065 > 13 16 S 0.52774086879536 0.93750000000000 0.11721020267958 32.065 > 13 17 S 0.74272647343098 0.18750000000000 0.52540029616592 32.065 > 17 18 S 0.74272647343098 0.43750000000000 0.52540029616592 32.065 > 17 19 S 0.74272647343098 0.68750000000000 0.52540029616592 32.065 > 17 20 S 0.74272647343098 0.93750000000000 0.52540029616592 32.065 > 17 21 S 0.25727352656902 0.06250000000000 0.47459970383408 32.065 > 21 22 S 0.25727352656902 0.31250000000000 0.47459970383408 32.065 > 21 23 S 0.25727352656902 0.56250000000000 0.47459970383408 32.065 > 21 24 S 0.25727352656902 0.81250000000000 0.47459970383408 32.065 > 21 25 S 0.24272647343098 0.18750000000000 0.97459970383408 32.065 > 25 26 S 0.24272647343098 0.43750000000000 0.97459970383408 32.065 > 25 27 S 0.24272647343098 0.68750000000000 0.97459970383408 32.065 > 25 28 S 0.24272647343098 0.93750000000000 0.97459970383408 32.065 > 25 29 S 0.75727352656902 0.06250000000000 0.02540029616592 32.065 > 29 30 S 0.75727352656902 0.31250000000000 0.02540029616592 32.065 > 29 31 S 0.75727352656902 0.56250000000000 0.02540029616592 32.065 > 29 32 S 0.75727352656902 0.81250000000000 0.02540029616592 32.065 > 29 33 S 0.53561763599619 0.06250000000000 0.38345454538391 32.065 > 33 34 S 0.53561763599619 0.31250000000000 0.38345454538391 32.065 > 33 35 S 0.53561763599619 0.56250000000000 0.38345454538391 32.065 > 33 36 S 0.53561763599619 0.81250000000000 0.38345454538391 32.065 > 33 37 S 0.46438236400381 0.18750000000000 0.61654545461609 32.065 > 37 38 S 0.46438236400381 0.43750000000000 0.61654545461609 32.065 > 37 39 S 0.46438236400381 0.68750000000000 0.61654545461609 32.065 > 37 40 S 0.46438236400381 0.93750000000000 0.61654545461609 32.065 > 37 41 S 0.03561763599619 0.06250000000000 0.11654545461609 32.065 > 41 42 S 0.03561763599619 0.31250000000000 0.11654545461609 32.065 > 41 43 S 0.03561763599619 0.56250000000000 0.11654545461609 32.065 > 41 44 S 0.03561763599619 0.81250000000000 0.11654545461609 32.065 > 41 45 S 0.96438236400381 0.18750000000000 0.88345454538391 32.065 > 45 46 S 0.96438236400381 0.43750000000000 0.88345454538391 32.065 > 45 47 S 0.96438236400381 0.68750000000000 0.88345454538391 32.065 > 45 48 S 0.96438236400381 0.93750000000000 0.88345454538391 32.065 > 45 49 S 0.78173656088506 0.18750000000000 0.26498458024185 32.065 > 49 50 S 0.78173656088506 0.43750000000000 0.26498458024185 32.065 > 49 51 S 0.78173656088506 0.68750000000000 0.26498458024185 32.065 > 49 52 S 0.78173656088506 0.93750000000000 0.26498458024185 32.065 > 49 53 S 0.21826343911494 0.06250000000000 0.73501541975815 32.065 > 53 54 S 0.21826343911494 0.31250000000000 0.73501541975815 32.065 > 53 55 S 0.21826343911494 0.56250000000000 0.73501541975815 32.065 > 53 56 S 0.21826343911494 0.81250000000000 0.73501541975815 32.065 > 53 57 S 0.28173656088506 0.18750000000000 0.23501541975815 32.065 > 57 58 S 0.28173656088506 0.43750000000000 0.23501541975815 32.065 > 57 59 S 0.28173656088506 0.68750000000000 0.23501541975815 32.065 > 57 60 S 0.28173656088506 0.93750000000000 0.23501541975815 32.065 > 57 61 S 0.71826343911494 0.06250000000000 0.76498458024185 32.065 > 61 62 S 0.71826343911494 0.31250000000000 0.76498458024185 32.065 > 61 63 S 0.71826343911494 0.56250000000000 0.76498458024185 32.065 > 61 64 S 0.71826343911494 0.81250000000000 0.76498458024185 32.065 > 61 65 Ca 0.63141833674816 0.18750000000000 0.91853022562944 40.078 > 65 66 Ca 0.63141833674816 0.43750000000000 0.91853022562944 40.078 > 65 67 Ca 0.63141833674816 0.68750000000000 0.91853022562944 40.078 > 65 68 Ca 0.63141833674816 0.93750000000000 0.91853022562944 40.078 > 65 69 Ca 0.36858166325184 0.06250000000000 0.08146977437056 40.078 > 69 70 Ca 0.36858166325184 0.31250000000000 0.08146977437056 40.078 > 69 71 Ca 0.36858166325184 0.56250000000000 0.08146977437056 40.078 > 69 72 Ca 0.36858166325184 0.81250000000000 0.08146977437056 40.078 > 69 73 Ca 0.13141833674816 0.18750000000000 0.58146977437056 40.078 > 73 74 Ca 0.13141833674816 0.43750000000000 0.58146977437056 40.078 > 73 75 Ca 0.13141833674816 0.68750000000000 0.58146977437056 40.078 > 73 76 Ca 0.13141833674816 0.93750000000000 0.58146977437056 40.078 > 73 77 Ca 0.86858166325184 0.06250000000000 0.41853022562944 40.078 > 77 78 Ca 0.86858166325184 0.31250000000000 0.41853022562944 40.078 > 77 79 Ca 0.86858166325184 0.56250000000000 0.41853022562944 40.078 > 77 80 Ca 0.86858166325184 0.81250000000000 0.41853022562944 40.078 > 77 81 Y 0.89303221136843 0.18750000000000 0.08541807747847 88.906 > 81 82 Y 0.89303221136843 0.43750000000000 0.08541807747847 88.906 > 81 83 Y 0.89303221136843 0.68750000000000 0.08541807747847 88.906 > 81 84 Y 0.89303221136843 0.93750000000000 0.08541807747847 88.906 > 81 85 Y 0.10696778863157 0.06250000000000 0.91458192252153 88.906 > 85 86 Y 0.10696778863157 0.31250000000000 0.91458192252153 88.906 > 85 87 Y 0.10696778863157 0.56250000000000 0.91458192252153 88.906 > 85 88 Y 0.10696778863157 0.81250000000000 0.91458192252153 88.906 > 85 89 Y 0.39303221136842 0.18750000000000 0.41458192252153 88.906 > 89 90 Y 0.39303221136842 0.43750000000000 0.41458192252153 88.906 > 89 91 Y 0.39303221136842 0.68750000000000 0.41458192252153 88.906 > 89 92 Y 0.39303221136842 0.93750000000000 0.41458192252153 88.906 > 89 93 Y 0.60696778863157 0.06250000000000 0.58541807747847 88.906 > 93 94 Y 0.60696778863157 0.31250000000000 0.58541807747847 88.906 > 93 95 Y 0.60696778863157 0.56250000000000 0.58541807747847 88.906 > 93 96 Y 0.60696778863157 0.81250000000000 0.58541807747847 88.906 > 93 97 Y 0.64589860659498 0.06250000000000 0.20266924893813 88.906 > 97 98 Y 0.64589860659498 0.31250000000000 0.20266924893813 88.906 > 97 99 Y 0.64589860659498 0.56250000000000 0.20266924893813 88.906 > 97 100 Y 0.64589860659498 0.81250000000000 0.20266924893813 88.906 > 97 101 Y 0.35410139340502 0.18750000000000 0.79733075106187 88.906 > 101 102 Y 0.35410139340502 0.43750000000000 0.79733075106187 88.906 > 101 103 Y 0.35410139340502 0.68750000000000 0.79733075106187 88.906 > 101 104 Y 0.35410139340502 0.93750000000000 0.79733075106187 88.906 > 101 105 Y 0.14589860659498 0.06250000000000 0.29733075106187 88.906 > 105 106 Y 0.14589860659498 0.31250000000000 0.29733075106187 88.906 > 105 107 Y 0.14589860659498 0.56250000000000 0.29733075106187 88.906 > 105 108 Y 0.14589860659498 0.81250000000000 0.29733075106187 88.906 > 105 109 Y 0.85410139340502 0.18750000000000 0.70266924893813 88.906 > 109 110 Y 0.85410139340502 0.43750000000000 0.70266924893813 88.906 > 109 111 Y 0.85410139340502 0.68750000000000 0.70266924893813 88.906 > 109 112 Y 0.85410139340502 0.93750000000000 0.70266924893813 88.906 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5193029 0.0000000 0.0000000 0.0000000 7.0504646 0.0000000 0.0000000 0.0000000 6.2213828 -------------------------- Born effective charges -------------------------- 1 S -2.6553845 0.0000000 0.5156538 0.0000000 -3.1739772 0.0000000 0.2985536 0.0000000 -2.0367861 2 S -2.6553845 0.0000000 0.5156538 0.0000000 -3.1739772 0.0000000 0.2985536 0.0000000 -2.0367861 3 S -2.6553845 0.0000000 -0.5156538 0.0000000 -3.1739772 0.0000000 -0.2985536 0.0000000 -2.0367861 4 S -2.6553845 0.0000000 -0.5156538 0.0000000 -3.1739772 0.0000000 -0.2985536 0.0000000 -2.0367861 5 S -2.6439705 0.0000000 0.0281279 0.0000000 -2.9196751 0.0000000 0.1359569 0.0000000 -2.0116179 6 S -2.6439705 0.0000000 0.0281279 0.0000000 -2.9196751 0.0000000 0.1359569 0.0000000 -2.0116179 7 S -2.6439705 0.0000000 -0.0281279 0.0000000 -2.9196751 0.0000000 -0.1359569 0.0000000 -2.0116179 8 S -2.6439705 0.0000000 -0.0281279 0.0000000 -2.9196751 0.0000000 -0.1359569 0.0000000 -2.0116179 9 S -2.6300918 0.0000000 0.3030805 0.0000000 -2.3979284 0.0000000 0.3655437 0.0000000 -2.8893893 10 S -2.6300918 0.0000000 0.3030805 0.0000000 -2.3979284 0.0000000 0.3655437 0.0000000 -2.8893893 11 S -2.6300918 0.0000000 -0.3030805 0.0000000 -2.3979284 0.0000000 -0.3655437 0.0000000 -2.8893893 12 S -2.6300918 0.0000000 -0.3030805 0.0000000 -2.3979284 0.0000000 -0.3655437 0.0000000 -2.8893893 13 S -2.4358158 0.0000000 -0.0275534 0.0000000 -2.8799625 0.0000000 -0.0760469 0.0000000 -2.3520739 14 S -2.4358158 0.0000000 -0.0275534 0.0000000 -2.8799625 0.0000000 -0.0760469 0.0000000 -2.3520739 15 S -2.4358158 0.0000000 0.0275534 0.0000000 -2.8799625 0.0000000 0.0760469 0.0000000 -2.3520739 16 S -2.4358158 0.0000000 0.0275534 0.0000000 -2.8799625 0.0000000 0.0760469 0.0000000 -2.3520739 17 Ca 2.7587260 0.0000000 0.1213952 0.0000000 2.6289144 0.0000000 0.1142883 0.0000000 2.8252689 18 Ca 2.7587260 0.0000000 0.1213952 0.0000000 2.6289144 0.0000000 0.1142883 0.0000000 2.8252689 19 Ca 2.7587260 0.0000000 -0.1213952 0.0000000 2.6289144 0.0000000 -0.1142883 0.0000000 2.8252689 20 Ca 2.7587260 0.0000000 -0.1213952 0.0000000 2.6289144 0.0000000 -0.1142883 0.0000000 2.8252689 21 Y 3.9791669 0.0000000 -0.5695160 0.0000000 4.3100330 0.0000000 -0.5258948 0.0000000 3.0511051 22 Y 3.9791669 0.0000000 -0.5695160 0.0000000 4.3100330 0.0000000 -0.5258948 0.0000000 3.0511051 23 Y 3.9791669 0.0000000 0.5695160 0.0000000 4.3100330 0.0000000 0.5258948 0.0000000 3.0511051 24 Y 3.9791669 0.0000000 0.5695160 0.0000000 4.3100330 0.0000000 0.5258948 0.0000000 3.0511051 25 Y 3.6273697 0.0000000 -0.4802484 0.0000000 4.4325958 0.0000000 -0.4638378 0.0000000 3.4134933 26 Y 3.6273697 0.0000000 -0.4802484 0.0000000 4.4325958 0.0000000 -0.4638378 0.0000000 3.4134933 27 Y 3.6273697 0.0000000 0.4802484 0.0000000 4.4325958 0.0000000 0.4638378 0.0000000 3.4134933 28 Y 3.6273697 0.0000000 0.4802484 0.0000000 4.4325958 0.0000000 0.4638378 0.0000000 3.4134933 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxx) -0.00000000 (yxx) -0.00000000 (yxx) 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 13 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: 0.48, Number of G-points: 299, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.172 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 0.000 0.000) 0.000 6.131 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.263 ( 0.000 0.000 0.000) 0.000 6.384 ( 0.000 0.000 0.000) 0.000 6.422 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.564 ( 0.000 0.000 0.000) 0.000 6.599 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.809 ( 0.000 0.000 0.000) 0.000 6.816 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.870 ( 0.000 0.000 0.000) 0.000 6.905 ( 0.000 0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 6.988 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.104 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.201 ( 0.000 0.000 0.000) 0.000 7.360 ( 0.000 0.000 0.000) 0.000 7.519 ( 0.000 0.000 0.000) 0.000 7.541 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.892 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 0.000 0.000) 0.000 8.159 ( 0.000 0.000 0.000) 0.000 8.407 ( 0.000 0.000 0.000) 0.000 8.681 ( 0.000 0.000 0.000) 0.000 8.860 ( 0.000 0.000 0.000) 0.000 8.966 ( 0.000 0.000 0.000) 0.000 8.991 ( 0.000 0.000 0.000) 0.000 9.245 ( 0.000 0.000 0.000) 0.000 9.278 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.603 ( 0.000 0.000 0.000) 0.000 9.702 ( 0.000 0.000 0.000) 0.000 10.042 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 30.413 0.000 0.000) 30.413 0.671 ( 33.581 0.000 0.000) 33.581 0.995 ( 49.204 0.000 0.000) 49.204 1.417 ( 10.406 0.000 0.000) 10.406 1.587 ( -12.439 0.000 0.000) 12.439 1.770 ( -9.069 0.000 0.000) 9.069 1.827 ( -22.522 0.000 0.000) 22.522 1.921 ( -8.899 0.000 0.000) 8.899 2.054 ( -20.203 0.000 0.000) 20.203 2.198 ( 3.291 0.000 0.000) 3.291 2.413 ( -2.803 0.000 0.000) 2.803 2.426 ( 0.237 0.000 0.000) 0.237 2.436 ( 2.444 0.000 0.000) 2.444 2.493 ( 7.638 0.000 0.000) 7.638 2.553 ( -5.849 0.000 0.000) 5.849 2.826 ( 5.633 0.000 0.000) 5.633 2.839 ( 4.881 0.000 0.000) 4.881 3.030 ( -32.208 0.000 0.000) 32.208 3.110 ( 23.773 0.000 0.000) 23.773 3.246 ( 5.458 0.000 0.000) 5.458 3.590 ( 10.892 0.000 0.000) 10.892 3.803 ( 3.324 0.000 0.000) 3.324 3.960 ( -2.697 0.000 0.000) 2.697 3.987 ( 0.877 0.000 0.000) 0.877 3.995 ( -3.253 0.000 0.000) 3.253 4.057 ( -2.102 0.000 0.000) 2.102 4.251 ( -11.032 0.000 0.000) 11.032 4.355 ( -16.951 0.000 0.000) 16.951 4.600 ( 10.403 0.000 0.000) 10.403 4.768 ( 5.339 0.000 0.000) 5.339 4.888 ( -3.950 0.000 0.000) 3.950 5.072 ( -7.565 0.000 0.000) 7.565 5.174 ( 1.302 0.000 0.000) 1.302 5.250 ( -4.304 0.000 0.000) 4.304 5.349 ( 13.480 0.000 0.000) 13.480 5.435 ( 9.964 0.000 0.000) 9.964 5.775 ( 3.121 0.000 0.000) 3.121 5.882 ( 4.111 0.000 0.000) 4.111 5.911 ( 0.974 0.000 0.000) 0.974 5.970 ( -1.471 0.000 0.000) 1.471 6.020 ( -7.049 0.000 0.000) 7.049 6.063 ( 1.119 0.000 0.000) 1.119 6.120 ( -1.134 0.000 0.000) 1.134 6.212 ( -6.640 0.000 0.000) 6.640 6.350 ( 6.434 0.000 0.000) 6.434 6.389 ( 0.461 0.000 0.000) 0.461 6.415 ( -0.600 0.000 0.000) 0.600 6.477 ( 0.553 0.000 0.000) 0.553 6.480 ( -1.061 0.000 0.000) 1.061 6.499 ( -0.357 0.000 0.000) 0.357 6.549 ( -0.640 0.000 0.000) 0.640 6.693 ( -1.292 0.000 0.000) 1.292 6.725 ( 7.370 0.000 0.000) 7.370 6.773 ( -2.395 0.000 0.000) 2.395 6.827 ( 1.014 0.000 0.000) 1.014 6.841 ( -0.917 0.000 0.000) 0.917 6.867 ( -0.399 0.000 0.000) 0.399 6.905 ( 0.115 0.000 0.000) 0.115 6.920 ( -0.304 0.000 0.000) 0.304 7.025 ( 2.705 0.000 0.000) 2.705 7.036 ( 1.814 0.000 0.000) 1.814 7.064 ( -1.870 0.000 0.000) 1.870 7.129 ( -2.058 0.000 0.000) 2.058 7.183 ( 0.444 0.000 0.000) 0.444 7.201 ( -0.122 0.000 0.000) 0.122 7.258 ( -8.894 0.000 0.000) 8.894 7.518 ( 4.064 0.000 0.000) 4.064 7.552 ( 1.111 0.000 0.000) 1.111 7.812 ( -5.216 0.000 0.000) 5.216 7.827 ( -1.424 0.000 0.000) 1.424 8.043 ( -1.595 0.000 0.000) 1.595 8.115 ( -3.912 0.000 0.000) 3.912 8.450 ( 4.409 0.000 0.000) 4.409 8.636 ( -0.433 0.000 0.000) 0.433 8.811 ( -4.188 0.000 0.000) 4.188 8.826 ( -3.018 0.000 0.000) 3.018 9.016 ( 9.247 0.000 0.000) 9.247 9.106 ( 8.713 0.000 0.000) 8.713 9.272 ( -1.150 0.000 0.000) 1.150 9.412 ( 5.914 0.000 0.000) 5.914 9.562 ( -9.591 0.000 0.000) 9.591 9.590 ( -3.857 0.000 0.000) 3.857 10.134 ( 7.076 0.000 0.000) 7.076 10.363 ( -3.428 0.000 0.000) 3.428 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -24.682 0.000 0.000) 24.682 1.163 ( 24.682 0.000 0.000) 24.682 1.293 ( -29.476 0.000 0.000) 29.476 1.293 ( 29.476 0.000 0.000) 29.476 1.684 ( -13.732 0.000 0.000) 13.732 1.684 ( 13.732 0.000 0.000) 13.732 1.748 ( -5.382 0.000 0.000) 5.382 1.748 ( 5.382 0.000 0.000) 5.382 1.966 ( -38.756 0.000 0.000) 38.756 1.966 ( 38.756 0.000 0.000) 38.756 2.405 ( -1.314 0.000 0.000) 1.314 2.405 ( 1.314 0.000 0.000) 1.314 2.420 ( -18.130 0.000 0.000) 18.130 2.420 ( 18.130 0.000 0.000) 18.130 2.603 ( -3.956 0.000 0.000) 3.956 2.603 ( 3.956 0.000 0.000) 3.956 2.891 ( -0.387 0.000 0.000) 0.387 2.891 ( 0.387 0.000 0.000) 0.387 3.395 ( -0.439 0.000 0.000) 0.439 3.395 ( 0.439 0.000 0.000) 0.439 3.834 ( -13.961 0.000 0.000) 13.961 3.834 ( 13.961 0.000 0.000) 13.961 3.885 ( -4.572 0.000 0.000) 4.572 3.885 ( 4.572 0.000 0.000) 4.572 4.014 ( -1.925 0.000 0.000) 1.925 4.014 ( 1.925 0.000 0.000) 1.925 4.115 ( -2.893 0.000 0.000) 2.893 4.115 ( 2.893 0.000 0.000) 2.893 4.760 ( -7.838 0.000 0.000) 7.838 4.760 ( 7.838 0.000 0.000) 7.838 4.906 ( -7.860 0.000 0.000) 7.860 4.906 ( 7.860 0.000 0.000) 7.860 5.185 ( -1.202 0.000 0.000) 1.202 5.185 ( 1.202 0.000 0.000) 1.202 5.549 ( -1.184 0.000 0.000) 1.184 5.549 ( 1.184 0.000 0.000) 1.184 5.932 ( -2.103 0.000 0.000) 2.103 5.932 ( 2.103 0.000 0.000) 2.103 5.937 ( -1.667 0.000 0.000) 1.667 5.937 ( 1.667 0.000 0.000) 1.667 5.977 ( -15.690 0.000 0.000) 15.690 5.977 ( 15.690 0.000 0.000) 15.690 6.091 ( -1.619 0.000 0.000) 1.619 6.091 ( 1.619 0.000 0.000) 1.619 6.401 ( -0.759 0.000 0.000) 0.759 6.401 ( 0.759 0.000 0.000) 0.759 6.441 ( -3.063 0.000 0.000) 3.063 6.441 ( 3.063 0.000 0.000) 3.063 6.489 ( -0.612 0.000 0.000) 0.612 6.489 ( 0.612 0.000 0.000) 0.612 6.588 ( -5.131 0.000 0.000) 5.131 6.588 ( 5.131 0.000 0.000) 5.131 6.791 ( -1.914 0.000 0.000) 1.914 6.791 ( 1.914 0.000 0.000) 1.914 6.850 ( -1.212 0.000 0.000) 1.212 6.850 ( 1.212 0.000 0.000) 1.212 6.912 ( -0.491 0.000 0.000) 0.491 6.912 ( 0.491 0.000 0.000) 0.491 6.980 ( -14.210 0.000 0.000) 14.210 6.980 ( 14.210 0.000 0.000) 14.210 7.062 ( -1.756 0.000 0.000) 1.756 7.062 ( 1.756 0.000 0.000) 1.756 7.081 ( -2.609 0.000 0.000) 2.609 7.081 ( 2.609 0.000 0.000) 2.609 7.194 ( -0.536 0.000 0.000) 0.536 7.194 ( 0.536 0.000 0.000) 0.536 7.570 ( -0.146 0.000 0.000) 0.146 7.570 ( 0.146 0.000 0.000) 0.146 7.785 ( -2.109 0.000 0.000) 2.109 7.785 ( 2.109 0.000 0.000) 2.109 8.048 ( -2.102 0.000 0.000) 2.102 8.048 ( 2.102 0.000 0.000) 2.102 8.564 ( -6.369 0.000 0.000) 6.369 8.564 ( 6.369 0.000 0.000) 6.369 8.771 ( -1.485 0.000 0.000) 1.485 8.771 ( 1.485 0.000 0.000) 1.485 9.207 ( -6.290 0.000 0.000) 6.290 9.207 ( 6.290 0.000 0.000) 6.290 9.313 ( -13.307 0.000 0.000) 13.307 9.313 ( 13.307 0.000 0.000) 13.307 9.521 ( -4.655 0.000 0.000) 4.655 9.521 ( 4.655 0.000 0.000) 4.655 10.268 ( -6.163 0.000 0.000) 6.163 10.268 ( 6.163 0.000 0.000) 6.163 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.000 25.380 0.000) 25.380 0.675 ( 0.000 33.965 0.000) 33.965 1.260 ( 0.000 61.390 0.000) 61.390 1.695 ( 0.000 32.462 0.000) 32.462 1.725 ( 0.000 2.938 0.000) 2.938 2.038 ( 0.000 5.317 0.000) 5.317 2.139 ( 0.000 11.012 0.000) 11.012 2.212 ( 0.000 1.382 0.000) 1.382 2.298 ( 0.000 17.016 0.000) 17.016 2.302 ( 0.000 4.359 0.000) 4.359 2.346 ( 0.000 1.066 0.000) 1.066 2.356 ( 0.000 -0.442 0.000) 0.442 2.533 ( 0.000 11.670 0.000) 11.670 2.671 ( 0.000 0.886 0.000) 0.886 2.728 ( 0.000 5.725 0.000) 5.725 2.733 ( 0.000 19.422 0.000) 19.422 2.958 ( 0.000 16.878 0.000) 16.878 3.058 ( 0.000 24.813 0.000) 24.813 3.130 ( 0.000 -4.098 0.000) 4.098 3.296 ( 0.000 -5.639 0.000) 5.639 3.491 ( 0.000 3.250 0.000) 3.250 3.917 ( 0.000 -2.982 0.000) 2.982 4.031 ( 0.000 3.190 0.000) 3.190 4.074 ( 0.000 21.405 0.000) 21.405 4.150 ( 0.000 6.713 0.000) 6.713 4.287 ( 0.000 4.208 0.000) 4.208 4.356 ( 0.000 9.206 0.000) 9.206 4.400 ( 0.000 6.154 0.000) 6.154 4.574 ( 0.000 1.202 0.000) 1.202 4.727 ( 0.000 1.328 0.000) 1.328 4.934 ( 0.000 1.981 0.000) 1.981 5.008 ( 0.000 -11.050 0.000) 11.050 5.169 ( 0.000 -0.187 0.000) 0.187 5.194 ( 0.000 -1.395 0.000) 1.395 5.273 ( 0.000 -2.390 0.000) 2.390 5.274 ( 0.000 -1.737 0.000) 1.737 5.734 ( 0.000 -4.044 0.000) 4.044 5.741 ( 0.000 -4.757 0.000) 4.757 5.743 ( 0.000 -5.489 0.000) 5.489 6.047 ( 0.000 4.248 0.000) 4.248 6.124 ( 0.000 16.377 0.000) 16.377 6.130 ( 0.000 4.397 0.000) 4.397 6.157 ( 0.000 -5.038 0.000) 5.038 6.290 ( 0.000 3.885 0.000) 3.885 6.364 ( 0.000 3.381 0.000) 3.381 6.437 ( 0.000 -1.119 0.000) 1.119 6.460 ( 0.000 0.566 0.000) 0.566 6.502 ( 0.000 3.266 0.000) 3.266 6.513 ( 0.000 1.965 0.000) 1.965 6.539 ( 0.000 0.761 0.000) 0.761 6.584 ( 0.000 -1.436 0.000) 1.436 6.710 ( 0.000 6.241 0.000) 6.241 6.716 ( 0.000 -5.743 0.000) 5.743 6.790 ( 0.000 3.251 0.000) 3.251 6.809 ( 0.000 5.627 0.000) 5.627 6.860 ( 0.000 0.757 0.000) 0.757 6.918 ( 0.000 3.444 0.000) 3.444 6.957 ( 0.000 2.127 0.000) 2.127 6.965 ( 0.000 8.430 0.000) 8.430 6.978 ( 0.000 4.899 0.000) 4.899 7.019 ( 0.000 8.038 0.000) 8.038 7.187 ( 0.000 8.844 0.000) 8.844 7.230 ( 0.000 0.415 0.000) 0.415 7.242 ( 0.000 8.229 0.000) 8.229 7.292 ( 0.000 7.827 0.000) 7.827 7.390 ( 0.000 6.304 0.000) 6.304 7.523 ( 0.000 -1.591 0.000) 1.591 7.545 ( 0.000 2.800 0.000) 2.800 7.842 ( 0.000 -4.823 0.000) 4.823 7.882 ( 0.000 3.901 0.000) 3.901 8.031 ( 0.000 -4.559 0.000) 4.559 8.129 ( 0.000 -2.813 0.000) 2.813 8.381 ( 0.000 -2.180 0.000) 2.180 8.623 ( 0.000 -5.681 0.000) 5.681 8.798 ( 0.000 -5.871 0.000) 5.871 8.896 ( 0.000 -6.529 0.000) 6.529 8.946 ( 0.000 -4.358 0.000) 4.358 9.219 ( 0.000 -5.633 0.000) 5.633 9.228 ( 0.000 -1.437 0.000) 1.437 9.276 ( 0.000 -5.874 0.000) 5.874 9.555 ( 0.000 -4.998 0.000) 4.998 9.572 ( 0.000 -12.197 0.000) 12.197 9.902 ( 0.000 -13.473 0.000) 13.473 10.302 ( 0.000 -1.799 0.000) 1.799 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 22.774 14.388 0.000) 26.938 0.951 ( 23.365 22.406 0.000) 32.372 1.557 ( 12.196 31.684 0.000) 33.950 1.628 ( 3.441 18.017 0.000) 18.343 1.760 ( 1.860 25.733 0.000) 25.800 1.856 ( -2.963 12.042 0.000) 12.401 1.944 ( -13.317 4.092 0.000) 13.932 1.980 ( -22.198 11.715 0.000) 25.100 2.224 ( -1.060 6.450 0.000) 6.536 2.313 ( -4.554 17.883 0.000) 18.454 2.440 ( 3.895 1.310 0.000) 4.110 2.485 ( 6.395 -0.018 0.000) 6.395 2.545 ( -2.430 4.000 0.000) 4.680 2.626 ( -1.889 17.819 0.000) 17.919 2.643 ( 0.128 15.815 0.000) 15.816 2.937 ( 10.264 7.688 0.000) 12.824 3.005 ( 3.286 14.321 0.000) 14.693 3.025 ( -19.170 0.294 0.000) 19.172 3.206 ( 12.468 12.430 0.000) 17.605 3.280 ( 4.070 3.745 0.000) 5.530 3.562 ( 5.790 -0.617 0.000) 5.823 3.744 ( -7.983 -1.301 0.000) 8.089 4.013 ( -2.377 2.877 0.000) 3.731 4.043 ( 1.556 5.889 0.000) 6.091 4.142 ( -0.396 8.874 0.000) 8.882 4.197 ( -0.112 14.700 0.000) 14.701 4.317 ( -7.342 7.268 0.000) 10.331 4.371 ( -16.179 1.849 0.000) 16.284 4.630 ( 8.178 3.135 0.000) 8.758 4.770 ( 4.224 0.605 0.000) 4.267 4.902 ( -4.153 1.540 0.000) 4.429 4.967 ( -4.579 -8.316 0.000) 9.494 5.174 ( 2.299 0.422 0.000) 2.337 5.229 ( -3.639 -1.561 0.000) 3.960 5.338 ( 13.096 -0.795 0.000) 13.120 5.396 ( 9.075 -3.038 0.000) 9.570 5.700 ( 0.975 -5.392 0.000) 5.479 5.807 ( 2.957 -5.964 0.000) 6.656 5.828 ( 3.070 -8.773 0.000) 9.295 6.022 ( -2.709 1.763 0.000) 3.232 6.088 ( -1.168 9.648 0.000) 9.719 6.121 ( -3.260 -1.888 0.000) 3.767 6.179 ( 2.809 9.227 0.000) 9.645 6.335 ( -4.034 3.859 0.000) 5.583 6.364 ( 5.447 3.697 0.000) 6.584 6.421 ( -0.001 -0.705 0.000) 0.705 6.459 ( -0.197 -0.116 0.000) 0.229 6.486 ( -1.851 3.300 0.000) 3.784 6.520 ( 0.679 1.229 0.000) 1.404 6.531 ( 0.115 3.067 0.000) 3.069 6.549 ( -1.458 5.521 0.000) 5.710 6.678 ( -3.010 -2.630 0.000) 3.997 6.744 ( 3.478 4.602 0.000) 5.769 6.777 ( 0.067 4.026 0.000) 4.026 6.828 ( -1.994 1.606 0.000) 2.560 6.862 ( 0.211 -1.874 0.000) 1.886 6.934 ( 0.143 0.266 0.000) 0.302 6.952 ( -1.009 5.867 0.000) 5.953 6.975 ( 0.748 9.062 0.000) 9.093 6.980 ( 2.095 3.087 0.000) 3.731 7.065 ( 3.411 5.839 0.000) 6.762 7.147 ( -2.276 9.088 0.000) 9.369 7.229 ( -0.306 3.611 0.000) 3.624 7.240 ( -0.314 7.390 0.000) 7.396 7.297 ( 0.724 9.642 0.000) 9.669 7.386 ( -1.459 3.866 0.000) 4.132 7.535 ( 1.434 -1.336 0.000) 1.960 7.585 ( 3.583 5.665 0.000) 6.703 7.785 ( -4.942 -3.914 0.000) 6.304 7.859 ( -2.525 3.070 0.000) 3.975 8.011 ( -0.764 -3.145 0.000) 3.237 8.088 ( -3.645 -2.522 0.000) 4.433 8.417 ( 3.755 -2.908 0.000) 4.749 8.628 ( -2.932 -5.230 0.000) 5.996 8.777 ( -1.791 -4.682 0.000) 5.013 8.815 ( -5.884 -2.276 0.000) 6.309 8.988 ( 7.150 -4.413 0.000) 8.403 9.165 ( 0.244 3.837 0.000) 3.844 9.219 ( -0.316 -4.902 0.000) 4.912 9.353 ( 5.821 -5.555 0.000) 8.047 9.449 ( -10.270 -11.361 0.000) 15.315 9.534 ( -2.350 -4.868 0.000) 5.405 9.988 ( 6.803 -13.717 0.000) 15.312 10.233 ( -5.060 -7.990 0.000) 9.458 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -20.051 7.194 0.000) 21.302 1.212 ( 20.051 7.194 0.000) 21.302 1.484 ( -24.543 13.155 0.000) 27.847 1.484 ( 24.543 13.155 0.000) 27.847 1.750 ( -3.928 7.596 0.000) 8.551 1.750 ( 3.928 7.596 0.000) 8.551 2.044 ( -13.038 24.932 0.000) 28.135 2.044 ( 13.038 24.932 0.000) 28.135 2.184 ( -24.508 18.702 0.000) 30.829 2.184 ( 24.508 18.702 0.000) 30.829 2.482 ( -19.964 10.292 0.000) 22.461 2.482 ( 19.964 10.292 0.000) 22.461 2.574 ( -3.622 2.065 0.000) 4.169 2.574 ( 3.622 2.065 0.000) 4.169 2.647 ( -2.776 16.454 0.000) 16.687 2.647 ( 2.776 16.454 0.000) 16.687 3.043 ( -0.795 13.336 0.000) 13.360 3.043 ( 0.795 13.336 0.000) 13.360 3.374 ( -0.301 -1.163 0.000) 1.201 3.374 ( 0.301 -1.163 0.000) 1.201 3.673 ( -4.449 -6.299 0.000) 7.712 3.673 ( 4.449 -6.299 0.000) 7.712 4.038 ( -6.391 5.440 0.000) 8.393 4.038 ( 6.391 5.440 0.000) 8.393 4.109 ( -3.664 8.929 0.000) 9.652 4.109 ( 3.664 8.929 0.000) 9.652 4.224 ( -3.027 11.694 0.000) 12.079 4.224 ( 3.027 11.694 0.000) 12.079 4.774 ( -7.905 1.493 0.000) 8.045 4.774 ( 7.905 1.493 0.000) 8.045 4.864 ( -5.029 -3.057 0.000) 5.885 4.864 ( 5.029 -3.057 0.000) 5.885 5.181 ( -0.338 -0.117 0.000) 0.358 5.181 ( 0.338 -0.117 0.000) 0.358 5.512 ( -0.353 -3.241 0.000) 3.260 5.512 ( 0.353 -3.241 0.000) 3.260 5.835 ( -2.209 -6.509 0.000) 6.874 5.835 ( 2.209 -6.509 0.000) 6.874 5.865 ( -11.964 -5.985 0.000) 13.377 5.865 ( 11.964 -5.985 0.000) 13.377 6.080 ( -0.448 6.297 0.000) 6.313 6.080 ( 0.448 6.297 0.000) 6.313 6.244 ( -4.034 8.087 0.000) 9.037 6.244 ( 4.034 8.087 0.000) 9.037 6.426 ( -0.602 1.621 0.000) 1.729 6.426 ( 0.602 1.621 0.000) 1.729 6.457 ( -0.630 2.117 0.000) 2.209 6.457 ( 0.630 2.117 0.000) 2.209 6.534 ( -0.495 4.672 0.000) 4.698 6.534 ( 0.495 4.672 0.000) 4.698 6.584 ( -5.182 0.605 0.000) 5.217 6.584 ( 5.182 0.605 0.000) 5.217 6.794 ( -1.195 1.987 0.000) 2.319 6.794 ( 1.195 1.987 0.000) 2.319 6.826 ( -3.480 -0.256 0.000) 3.489 6.826 ( 3.480 -0.256 0.000) 3.489 6.935 ( -0.445 3.004 0.000) 3.036 6.935 ( 0.445 3.004 0.000) 3.036 6.993 ( -0.619 5.832 0.000) 5.864 6.993 ( 0.619 5.832 0.000) 5.864 7.120 ( -1.646 7.316 0.000) 7.499 7.120 ( 1.646 7.316 0.000) 7.499 7.229 ( -0.543 4.889 0.000) 4.919 7.229 ( 0.543 4.889 0.000) 4.919 7.333 ( -3.043 9.588 0.000) 10.059 7.333 ( 3.043 9.588 0.000) 10.059 7.586 ( -3.438 2.523 0.000) 4.265 7.586 ( 3.438 2.523 0.000) 4.265 7.780 ( -4.667 -0.129 0.000) 4.669 7.780 ( 4.667 -0.129 0.000) 4.669 8.024 ( -2.145 -2.234 0.000) 3.097 8.024 ( 2.145 -2.234 0.000) 3.097 8.521 ( -6.388 -4.256 0.000) 7.676 8.521 ( 6.388 -4.256 0.000) 7.676 8.753 ( -0.225 -1.955 0.000) 1.968 8.753 ( 0.225 -1.955 0.000) 1.968 9.182 ( -6.106 -3.318 0.000) 6.949 9.182 ( 6.106 -3.318 0.000) 6.949 9.230 ( -8.904 -7.190 0.000) 11.445 9.230 ( 8.904 -7.190 0.000) 11.445 9.463 ( -4.888 -5.394 0.000) 7.279 9.463 ( 4.888 -5.394 0.000) 7.279 10.122 ( -6.445 -12.711 0.000) 14.252 10.122 ( 6.445 -12.711 0.000) 14.252 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.000 26.056 0.000) 26.056 1.342 ( 0.000 32.392 0.000) 32.392 1.802 ( 0.000 5.104 0.000) 5.104 2.190 ( 0.000 9.517 0.000) 9.517 2.213 ( 0.000 6.879 0.000) 6.879 2.328 ( 0.000 4.069 0.000) 4.069 2.370 ( 0.000 20.964 0.000) 20.964 2.416 ( 0.000 26.755 0.000) 26.755 2.421 ( 0.000 16.397 0.000) 16.397 2.421 ( 0.000 10.091 0.000) 10.091 2.467 ( 0.000 29.834 0.000) 29.834 2.650 ( 0.000 15.205 0.000) 15.205 2.733 ( 0.000 6.355 0.000) 6.355 2.753 ( 0.000 7.820 0.000) 7.820 2.864 ( 0.000 5.875 0.000) 5.875 3.065 ( 0.000 2.831 0.000) 2.831 3.178 ( 0.000 23.707 0.000) 23.707 3.322 ( 0.000 6.097 0.000) 6.097 3.357 ( 0.000 20.796 0.000) 20.796 3.626 ( 0.000 11.511 0.000) 11.511 3.651 ( 0.000 29.782 0.000) 29.782 3.903 ( 0.000 1.698 0.000) 1.698 4.099 ( 0.000 2.941 0.000) 2.941 4.330 ( 0.000 10.284 0.000) 10.284 4.372 ( 0.000 6.551 0.000) 6.551 4.437 ( 0.000 6.012 0.000) 6.012 4.550 ( 0.000 22.567 0.000) 22.567 4.621 ( 0.000 3.718 0.000) 3.718 4.736 ( 0.000 20.755 0.000) 20.755 4.796 ( 0.000 -8.830 0.000) 8.830 4.797 ( 0.000 7.575 0.000) 7.575 5.003 ( 0.000 5.047 0.000) 5.047 5.170 ( 0.000 0.287 0.000) 0.287 5.195 ( 0.000 1.915 0.000) 1.915 5.219 ( 0.000 -2.398 0.000) 2.398 5.239 ( 0.000 -1.450 0.000) 1.450 5.608 ( 0.000 -7.344 0.000) 7.344 5.625 ( 0.000 -6.540 0.000) 6.540 5.634 ( 0.000 -5.771 0.000) 5.771 6.025 ( 0.000 -9.090 0.000) 9.090 6.072 ( 0.000 -2.003 0.000) 2.003 6.169 ( 0.000 0.602 0.000) 0.602 6.287 ( 0.000 -3.547 0.000) 3.547 6.333 ( 0.000 -0.753 0.000) 0.753 6.361 ( 0.000 -1.818 0.000) 1.818 6.493 ( 0.000 4.903 0.000) 4.903 6.537 ( 0.000 11.704 0.000) 11.704 6.550 ( 0.000 -7.134 0.000) 7.134 6.561 ( 0.000 0.989 0.000) 0.989 6.608 ( 0.000 3.096 0.000) 3.096 6.661 ( 0.000 11.305 0.000) 11.305 6.662 ( 0.000 7.379 0.000) 7.379 6.865 ( 0.000 4.511 0.000) 4.511 6.866 ( 0.000 3.451 0.000) 3.451 6.896 ( 0.000 2.822 0.000) 2.822 6.931 ( 0.000 5.834 0.000) 5.834 6.933 ( 0.000 4.587 0.000) 4.587 6.984 ( 0.000 1.213 0.000) 1.213 7.084 ( 0.000 4.968 0.000) 4.968 7.113 ( 0.000 1.508 0.000) 1.508 7.185 ( 0.000 0.460 0.000) 0.460 7.294 ( 0.000 15.660 0.000) 15.660 7.396 ( 0.000 8.337 0.000) 8.337 7.432 ( 0.000 7.651 0.000) 7.651 7.439 ( 0.000 4.994 0.000) 4.994 7.500 ( 0.000 1.819 0.000) 1.819 7.573 ( 0.000 7.635 0.000) 7.635 7.648 ( 0.000 8.537 0.000) 8.537 7.742 ( 0.000 -2.436 0.000) 2.436 7.923 ( 0.000 -5.504 0.000) 5.504 7.968 ( 0.000 3.647 0.000) 3.647 8.062 ( 0.000 -3.401 0.000) 3.401 8.348 ( 0.000 -0.286 0.000) 0.286 8.472 ( 0.000 -8.687 0.000) 8.687 8.647 ( 0.000 -8.440 0.000) 8.440 8.736 ( 0.000 -8.643 0.000) 8.643 8.826 ( 0.000 -7.377 0.000) 7.377 9.079 ( 0.000 -7.515 0.000) 7.515 9.124 ( 0.000 -8.766 0.000) 8.766 9.205 ( 0.000 -0.586 0.000) 0.586 9.228 ( 0.000 -20.386 0.000) 20.386 9.444 ( 0.000 -6.225 0.000) 6.225 9.548 ( 0.000 -20.583 0.000) 20.583 10.237 ( 0.000 -4.966 0.000) 4.966 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 12.632 21.208 0.000) 24.685 1.460 ( 11.476 26.942 0.000) 29.284 1.699 ( -10.333 6.986 0.000) 12.473 2.036 ( -7.718 12.312 0.000) 14.532 2.082 ( -10.893 9.466 0.000) 14.431 2.170 ( -17.029 7.532 0.000) 18.620 2.345 ( -0.833 11.144 0.000) 11.175 2.378 ( 0.827 19.058 0.000) 19.076 2.497 ( 4.200 1.837 0.000) 4.584 2.552 ( 3.111 12.832 0.000) 13.204 2.582 ( 14.727 40.809 0.000) 43.385 2.654 ( -3.413 10.360 0.000) 10.908 2.695 ( 10.631 19.508 0.000) 22.216 2.970 ( 7.324 10.626 0.000) 12.906 3.011 ( 3.097 14.548 0.000) 14.874 3.082 ( 6.418 7.903 0.000) 10.181 3.102 ( -1.908 15.230 0.000) 15.349 3.325 ( 0.398 15.658 0.000) 15.663 3.391 ( 1.633 7.534 0.000) 7.709 3.588 ( -4.294 15.281 0.000) 15.872 3.656 ( -0.448 16.510 0.000) 16.516 3.801 ( -10.783 6.297 0.000) 12.487 4.143 ( -8.285 11.648 0.000) 14.294 4.161 ( 5.336 6.170 0.000) 8.158 4.361 ( 3.185 9.337 0.000) 9.865 4.440 ( -4.850 10.138 0.000) 11.239 4.466 ( -11.862 10.122 0.000) 15.594 4.594 ( 3.012 18.064 0.000) 18.314 4.701 ( -1.124 0.526 0.000) 1.241 4.819 ( 1.923 5.766 0.000) 6.078 4.860 ( 0.648 3.105 0.000) 3.172 4.960 ( -4.513 4.597 0.000) 6.442 5.194 ( 2.846 1.591 0.000) 3.261 5.202 ( -2.116 -0.827 0.000) 2.272 5.329 ( 10.485 0.006 0.000) 10.485 5.332 ( 7.533 -3.169 0.000) 8.172 5.586 ( 0.226 -5.628 0.000) 5.633 5.658 ( 1.678 -8.286 0.000) 8.454 5.659 ( 1.988 -8.390 0.000) 8.623 5.949 ( -7.618 -8.776 0.000) 11.621 6.079 ( 0.910 -2.213 0.000) 2.393 6.146 ( -1.831 -0.383 0.000) 1.871 6.312 ( 1.805 -0.366 0.000) 1.842 6.357 ( -0.412 -0.956 0.000) 1.042 6.367 ( 2.918 -4.143 0.000) 5.067 6.456 ( -2.478 1.430 0.000) 2.861 6.536 ( 0.118 10.956 0.000) 10.957 6.554 ( 1.180 -0.588 0.000) 1.319 6.582 ( 0.084 0.709 0.000) 0.714 6.610 ( -0.161 2.851 0.000) 2.856 6.657 ( -0.004 10.019 0.000) 10.019 6.670 ( 0.502 6.738 0.000) 6.757 6.852 ( -0.504 2.582 0.000) 2.631 6.872 ( 0.252 3.714 0.000) 3.723 6.916 ( -1.236 4.704 0.000) 4.864 6.926 ( 1.007 8.497 0.000) 8.557 6.940 ( 2.016 2.547 0.000) 3.248 7.000 ( 1.412 2.262 0.000) 2.667 7.111 ( 1.894 4.704 0.000) 5.071 7.130 ( 0.910 6.476 0.000) 6.540 7.209 ( 2.729 -3.302 0.000) 4.284 7.293 ( 0.302 13.154 0.000) 13.157 7.373 ( -1.557 9.313 0.000) 9.443 7.382 ( -3.061 6.628 0.000) 7.300 7.452 ( -0.416 3.615 0.000) 3.639 7.524 ( -4.518 9.372 0.000) 10.405 7.539 ( 3.601 3.168 0.000) 4.797 7.672 ( 0.046 -2.446 0.000) 2.447 7.746 ( 2.560 7.555 0.000) 7.977 7.929 ( 0.921 -4.545 0.000) 4.637 7.941 ( -2.898 4.442 0.000) 5.304 8.028 ( -3.196 -3.019 0.000) 4.396 8.360 ( 1.516 -1.998 0.000) 2.508 8.471 ( -1.371 -9.030 0.000) 9.133 8.653 ( 0.677 -7.447 0.000) 7.478 8.710 ( -1.834 -7.367 0.000) 7.591 8.857 ( 3.854 -8.173 0.000) 9.036 9.104 ( 2.275 -5.756 0.000) 6.189 9.142 ( -7.340 -18.243 0.000) 19.664 9.161 ( 1.636 -4.823 0.000) 5.093 9.225 ( 3.148 -5.240 0.000) 6.113 9.410 ( -3.273 -7.366 0.000) 8.060 9.646 ( 8.510 -18.712 0.000) 20.556 10.100 ( -12.006 -6.118 0.000) 13.475 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -15.889 13.273 0.000) 20.703 1.428 ( 15.889 13.273 0.000) 20.703 1.768 ( -18.995 15.825 0.000) 24.723 1.768 ( 18.995 15.825 0.000) 24.723 1.971 ( -0.256 13.599 0.000) 13.601 1.971 ( 0.256 13.599 0.000) 13.601 2.375 ( -2.588 8.602 0.000) 8.983 2.375 ( 2.588 8.602 0.000) 8.983 2.568 ( -2.474 1.884 0.000) 3.110 2.568 ( 2.474 1.884 0.000) 3.110 2.680 ( -5.817 28.414 0.000) 29.004 2.680 ( 5.817 28.414 0.000) 29.004 2.915 ( -11.758 19.687 0.000) 22.931 2.915 ( 11.758 19.687 0.000) 22.931 3.072 ( -7.881 26.626 0.000) 27.768 3.072 ( 7.881 26.626 0.000) 27.768 3.268 ( -10.324 3.871 0.000) 11.025 3.268 ( 10.324 3.871 0.000) 11.025 3.456 ( -8.220 12.971 0.000) 15.356 3.456 ( 8.220 12.971 0.000) 15.356 3.645 ( -1.636 4.725 0.000) 5.000 3.645 ( 1.636 4.725 0.000) 5.000 4.173 ( -7.734 9.092 0.000) 11.937 4.173 ( 7.734 9.092 0.000) 11.937 4.324 ( -4.952 12.405 0.000) 13.357 4.324 ( 4.952 12.405 0.000) 13.357 4.501 ( -7.932 12.754 0.000) 15.019 4.501 ( 7.932 12.754 0.000) 15.019 4.821 ( -7.489 4.591 0.000) 8.784 4.821 ( 7.489 4.591 0.000) 8.784 4.854 ( -0.362 3.877 0.000) 3.893 4.854 ( 0.362 3.877 0.000) 3.893 5.190 ( -1.268 1.225 0.000) 1.763 5.190 ( 1.268 1.225 0.000) 1.763 5.435 ( -1.647 -4.287 0.000) 4.593 5.435 ( 1.647 -4.287 0.000) 4.593 5.668 ( -1.522 -9.557 0.000) 9.678 5.668 ( 1.522 -9.557 0.000) 9.678 5.743 ( -11.644 -6.495 0.000) 13.333 5.743 ( 11.644 -6.495 0.000) 13.333 6.109 ( -1.902 -1.386 0.000) 2.354 6.109 ( 1.902 -1.386 0.000) 2.354 6.343 ( -1.152 0.368 0.000) 1.210 6.343 ( 1.152 0.368 0.000) 1.210 6.416 ( -1.928 -3.031 0.000) 3.593 6.416 ( 1.928 -3.031 0.000) 3.593 6.554 ( -1.622 6.971 0.000) 7.157 6.554 ( 1.622 6.971 0.000) 7.157 6.589 ( -1.530 1.875 0.000) 2.420 6.589 ( 1.530 1.875 0.000) 2.420 6.669 ( -0.665 7.313 0.000) 7.343 6.669 ( 0.665 7.313 0.000) 7.343 6.856 ( -0.968 2.218 0.000) 2.420 6.856 ( 0.968 2.218 0.000) 2.420 6.923 ( -0.990 7.370 0.000) 7.436 6.923 ( 0.990 7.370 0.000) 7.436 6.993 ( -2.276 3.942 0.000) 4.552 6.993 ( 2.276 3.942 0.000) 4.552 7.134 ( -0.439 6.582 0.000) 6.597 7.134 ( 0.439 6.582 0.000) 6.597 7.277 ( -3.186 -0.460 0.000) 3.219 7.277 ( 3.186 -0.460 0.000) 3.219 7.354 ( -0.619 12.138 0.000) 12.154 7.354 ( 0.619 12.138 0.000) 12.154 7.449 ( -1.631 5.570 0.000) 5.804 7.449 ( 1.631 5.570 0.000) 5.804 7.619 ( -4.108 -0.099 0.000) 4.109 7.619 ( 4.108 -0.099 0.000) 4.109 7.849 ( -6.107 7.262 0.000) 9.488 7.849 ( 6.107 7.262 0.000) 9.488 7.964 ( -2.704 -3.521 0.000) 4.439 7.964 ( 2.704 -3.521 0.000) 4.439 8.413 ( -3.597 -5.679 0.000) 6.722 8.413 ( 3.597 -5.679 0.000) 6.722 8.676 ( -1.579 -6.260 0.000) 6.456 8.676 ( 1.579 -6.260 0.000) 6.456 8.983 ( -8.200 -13.396 0.000) 15.707 8.983 ( 8.200 -13.396 0.000) 15.707 9.150 ( -1.943 -2.920 0.000) 3.508 9.150 ( 1.943 -2.920 0.000) 3.508 9.322 ( -5.435 -8.402 0.000) 10.007 9.322 ( 5.435 -8.402 0.000) 10.007 9.851 ( -12.229 -12.725 0.000) 17.649 9.851 ( 12.229 -12.725 0.000) 17.649 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 0.000 23.175 0.000) 23.175 1.920 ( 0.000 6.506 0.000) 6.506 1.943 ( 0.000 27.231 0.000) 27.231 2.299 ( 0.000 3.612 0.000) 3.612 2.365 ( 0.000 1.234 0.000) 1.234 2.404 ( 0.000 11.542 0.000) 11.542 2.513 ( 0.000 7.843 0.000) 7.843 2.649 ( 0.000 11.485 0.000) 11.485 2.694 ( 0.000 15.708 0.000) 15.708 2.798 ( 0.000 8.782 0.000) 8.782 2.831 ( 0.000 6.524 0.000) 6.524 2.854 ( 0.000 6.075 0.000) 6.075 2.953 ( 0.000 3.998 0.000) 3.998 2.956 ( 0.000 12.372 0.000) 12.372 3.300 ( 0.000 16.369 0.000) 16.369 3.361 ( 0.000 37.150 0.000) 37.150 3.492 ( 0.000 9.876 0.000) 9.876 3.642 ( 0.000 23.186 0.000) 23.186 3.687 ( 0.000 9.902 0.000) 9.902 3.804 ( 0.000 5.912 0.000) 5.912 4.000 ( 0.000 9.047 0.000) 9.047 4.130 ( 0.000 -0.005 0.000) 0.005 4.190 ( 0.000 21.042 0.000) 21.042 4.460 ( 0.000 1.774 0.000) 1.774 4.465 ( 0.000 2.057 0.000) 2.057 4.617 ( 0.000 10.977 0.000) 10.977 4.685 ( 0.000 -2.254 0.000) 2.254 4.728 ( 0.000 7.002 0.000) 7.002 4.981 ( 0.000 18.698 0.000) 18.698 5.082 ( 0.000 0.047 0.000) 0.047 5.143 ( 0.000 25.514 0.000) 25.514 5.157 ( 0.000 18.009 0.000) 18.009 5.176 ( 0.000 0.256 0.000) 0.256 5.232 ( 0.000 2.597 0.000) 2.597 5.252 ( 0.000 8.914 0.000) 8.914 5.292 ( 0.000 8.301 0.000) 8.301 5.491 ( 0.000 -6.715 0.000) 6.715 5.502 ( 0.000 -0.167 0.000) 0.167 5.524 ( 0.000 -4.144 0.000) 4.144 5.765 ( 0.000 -17.044 0.000) 17.044 6.015 ( 0.000 -2.419 0.000) 2.419 6.169 ( 0.000 -0.552 0.000) 0.552 6.188 ( 0.000 -4.188 0.000) 4.188 6.311 ( 0.000 -0.539 0.000) 0.539 6.325 ( 0.000 -1.747 0.000) 1.747 6.410 ( 0.000 -5.055 0.000) 5.055 6.497 ( 0.000 -1.459 0.000) 1.459 6.633 ( 0.000 -0.376 0.000) 0.376 6.695 ( 0.000 7.863 0.000) 7.863 6.746 ( 0.000 7.904 0.000) 7.904 6.773 ( 0.000 1.235 0.000) 1.235 6.848 ( 0.000 -1.849 0.000) 1.849 6.873 ( 0.000 9.370 0.000) 9.370 6.930 ( 0.000 2.601 0.000) 2.601 6.953 ( 0.000 2.295 0.000) 2.295 6.990 ( 0.000 -1.430 0.000) 1.430 7.007 ( 0.000 1.983 0.000) 1.983 7.086 ( 0.000 2.248 0.000) 2.248 7.124 ( 0.000 9.173 0.000) 9.173 7.168 ( 0.000 3.823 0.000) 3.823 7.248 ( 0.000 2.116 0.000) 2.116 7.431 ( 0.000 -1.007 0.000) 1.007 7.456 ( 0.000 -1.922 0.000) 1.922 7.461 ( 0.000 0.622 0.000) 0.622 7.563 ( 0.000 9.494 0.000) 9.494 7.641 ( 0.000 5.661 0.000) 5.661 7.652 ( 0.000 1.443 0.000) 1.443 7.741 ( 0.000 -3.502 0.000) 3.502 7.833 ( 0.000 7.582 0.000) 7.582 7.917 ( 0.000 7.491 0.000) 7.491 7.993 ( 0.000 -1.377 0.000) 1.377 8.014 ( 0.000 -0.907 0.000) 0.907 8.315 ( 0.000 -6.311 0.000) 6.311 8.346 ( 0.000 -2.927 0.000) 2.927 8.522 ( 0.000 -1.677 0.000) 1.677 8.583 ( 0.000 -6.028 0.000) 6.028 8.667 ( 0.000 -8.161 0.000) 8.161 8.814 ( 0.000 -19.645 0.000) 19.645 8.948 ( 0.000 -8.439 0.000) 8.439 8.950 ( 0.000 -4.993 0.000) 4.993 9.142 ( 0.000 -18.578 0.000) 18.578 9.202 ( 0.000 -0.136 0.000) 0.136 9.318 ( 0.000 -6.504 0.000) 6.504 10.094 ( 0.000 -9.560 0.000) 9.560 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 6.118 20.441 0.000) 21.337 1.858 ( -5.895 8.866 0.000) 10.647 1.985 ( 4.020 24.502 0.000) 24.829 2.265 ( -2.630 7.445 0.000) 7.896 2.268 ( -5.071 7.748 0.000) 9.260 2.317 ( -9.779 10.492 0.000) 14.342 2.552 ( 2.705 8.236 0.000) 8.669 2.592 ( -2.037 10.606 0.000) 10.800 2.614 ( -5.682 11.175 0.000) 12.537 2.743 ( -5.335 7.655 0.000) 9.331 2.894 ( 14.150 9.603 0.000) 17.100 2.965 ( 7.983 11.022 0.000) 13.609 3.063 ( 9.225 2.930 0.000) 9.679 3.215 ( 6.186 7.867 0.000) 10.008 3.301 ( 6.141 12.496 0.000) 13.923 3.353 ( -4.374 23.968 0.000) 24.364 3.515 ( 0.194 7.026 0.000) 7.029 3.589 ( 0.066 30.129 0.000) 30.129 3.633 ( -2.049 11.365 0.000) 11.548 3.780 ( -3.180 8.147 0.000) 8.745 3.984 ( -2.741 11.910 0.000) 12.221 4.012 ( -8.566 11.084 0.000) 14.008 4.310 ( 7.856 9.014 0.000) 11.957 4.425 ( -3.137 12.234 0.000) 12.630 4.465 ( -0.063 2.406 0.000) 2.407 4.592 ( -2.440 4.377 0.000) 5.011 4.668 ( -1.265 0.802 0.000) 1.497 4.693 ( -2.935 9.061 0.000) 9.524 4.950 ( -0.181 17.536 0.000) 17.537 5.051 ( -2.133 7.283 0.000) 7.589 5.120 ( -2.610 14.020 0.000) 14.260 5.139 ( -1.444 18.891 0.000) 18.946 5.228 ( 0.494 7.259 0.000) 7.276 5.240 ( 3.950 4.647 0.000) 6.099 5.295 ( 3.272 1.670 0.000) 3.673 5.339 ( 2.850 1.518 0.000) 3.228 5.494 ( -2.090 -3.596 0.000) 4.159 5.500 ( 0.517 -7.197 0.000) 7.216 5.536 ( 3.075 -0.339 0.000) 3.094 5.713 ( -4.620 -13.933 0.000) 14.679 6.042 ( 2.195 -1.312 0.000) 2.557 6.128 ( -2.254 -1.166 0.000) 2.538 6.239 ( 3.210 -3.969 0.000) 5.105 6.323 ( 1.002 -0.919 0.000) 1.360 6.324 ( -0.392 -2.268 0.000) 2.301 6.386 ( -2.069 -4.213 0.000) 4.694 6.522 ( 2.421 -1.598 0.000) 2.900 6.621 ( -1.381 -0.942 0.000) 1.672 6.701 ( 0.435 6.463 0.000) 6.478 6.735 ( -0.991 7.544 0.000) 7.609 6.779 ( 0.742 2.219 0.000) 2.340 6.837 ( -1.893 4.211 0.000) 4.617 6.860 ( 1.116 3.166 0.000) 3.357 6.947 ( 0.836 4.303 0.000) 4.384 6.978 ( -0.863 1.078 0.000) 1.381 7.014 ( 4.086 3.609 0.000) 5.452 7.042 ( 3.550 0.462 0.000) 3.580 7.103 ( -2.104 6.602 0.000) 6.929 7.122 ( 3.416 -0.159 0.000) 3.419 7.182 ( 1.102 2.964 0.000) 3.163 7.245 ( -0.318 2.280 0.000) 2.302 7.377 ( -5.471 0.001 0.000) 5.471 7.407 ( -1.831 -1.404 0.000) 2.308 7.434 ( -3.332 -1.748 0.000) 3.763 7.600 ( 2.857 6.420 0.000) 7.027 7.658 ( 0.257 2.392 0.000) 2.406 7.668 ( 2.149 9.990 0.000) 10.219 7.734 ( -0.886 2.778 0.000) 2.916 7.852 ( 1.741 3.439 0.000) 3.855 7.928 ( 1.318 6.160 0.000) 6.299 7.943 ( -3.262 -3.565 0.000) 4.832 8.017 ( -1.092 0.559 0.000) 1.227 8.316 ( 0.314 -5.917 0.000) 5.926 8.358 ( 0.102 1.060 0.000) 1.065 8.486 ( -1.325 -9.054 0.000) 9.151 8.560 ( -2.105 -6.501 0.000) 6.834 8.682 ( 1.570 -8.808 0.000) 8.947 8.784 ( -2.718 -15.791 0.000) 16.023 9.004 ( 4.220 -4.777 0.000) 6.375 9.008 ( 5.486 -8.495 0.000) 10.112 9.170 ( -3.057 -1.707 0.000) 3.501 9.216 ( 1.088 -12.431 0.000) 12.479 9.344 ( 8.305 -9.634 0.000) 12.719 9.958 ( -13.061 -8.693 0.000) 15.690 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( -8.620 14.291 0.000) 16.690 1.708 ( 8.620 14.291 0.000) 16.690 2.111 ( -9.138 17.868 0.000) 20.069 2.111 ( 9.138 17.868 0.000) 20.069 2.227 ( -0.596 10.319 0.000) 10.336 2.227 ( 0.596 10.319 0.000) 10.336 2.565 ( -0.729 11.925 0.000) 11.948 2.565 ( 0.729 11.925 0.000) 11.948 2.643 ( -4.767 5.847 0.000) 7.544 2.643 ( 4.767 5.847 0.000) 7.544 3.105 ( -2.235 4.712 0.000) 5.215 3.105 ( 2.235 4.712 0.000) 5.215 3.179 ( -3.099 18.394 0.000) 18.653 3.179 ( 3.099 18.394 0.000) 18.653 3.300 ( -10.102 2.900 0.000) 10.510 3.300 ( 10.102 2.900 0.000) 10.510 3.572 ( -6.776 14.390 0.000) 15.906 3.572 ( 6.776 14.390 0.000) 15.906 3.729 ( -5.456 13.812 0.000) 14.850 3.729 ( 5.456 13.812 0.000) 14.850 3.887 ( -2.296 17.869 0.000) 18.016 3.887 ( 2.296 17.869 0.000) 18.016 4.398 ( -0.066 12.611 0.000) 12.611 4.398 ( 0.066 12.611 0.000) 12.611 4.508 ( -5.469 2.433 0.000) 5.986 4.508 ( 5.469 2.433 0.000) 5.986 4.655 ( -0.404 6.163 0.000) 6.176 4.655 ( 0.404 6.163 0.000) 6.176 4.994 ( -3.541 10.636 0.000) 11.210 4.994 ( 3.541 10.636 0.000) 11.210 5.105 ( -1.076 17.366 0.000) 17.400 5.105 ( 1.076 17.366 0.000) 17.400 5.257 ( -1.587 8.239 0.000) 8.390 5.257 ( 1.587 8.239 0.000) 8.390 5.350 ( -1.934 -3.013 0.000) 3.581 5.350 ( 1.934 -3.013 0.000) 3.581 5.493 ( -1.347 -6.780 0.000) 6.913 5.493 ( 1.347 -6.780 0.000) 6.913 5.613 ( -4.923 -5.731 0.000) 7.555 5.613 ( 4.923 -5.731 0.000) 7.555 6.086 ( -2.171 -0.603 0.000) 2.253 6.086 ( 2.171 -0.603 0.000) 2.253 6.298 ( -2.433 -3.970 0.000) 4.656 6.298 ( 2.433 -3.970 0.000) 4.656 6.347 ( -1.578 -2.166 0.000) 2.680 6.347 ( 1.578 -2.166 0.000) 2.680 6.578 ( -2.832 -1.567 0.000) 3.236 6.578 ( 2.832 -1.567 0.000) 3.236 6.714 ( -0.977 6.290 0.000) 6.366 6.714 ( 0.977 6.290 0.000) 6.366 6.803 ( -1.568 3.819 0.000) 4.129 6.803 ( 1.568 3.819 0.000) 4.129 6.905 ( -3.080 4.666 0.000) 5.591 6.905 ( 3.080 4.666 0.000) 5.591 7.028 ( -3.622 1.551 0.000) 3.940 7.028 ( 3.622 1.551 0.000) 3.940 7.080 ( -0.347 4.621 0.000) 4.634 7.080 ( 0.347 4.621 0.000) 4.634 7.192 ( -1.268 -2.016 0.000) 2.382 7.192 ( 1.268 -2.016 0.000) 2.382 7.264 ( -4.421 1.917 0.000) 4.819 7.264 ( 4.421 1.917 0.000) 4.819 7.389 ( -0.616 -1.959 0.000) 2.053 7.389 ( 0.616 -1.959 0.000) 2.053 7.646 ( -1.635 4.901 0.000) 5.166 7.646 ( 1.635 4.901 0.000) 5.166 7.709 ( -1.736 10.223 0.000) 10.369 7.709 ( 1.736 10.223 0.000) 10.369 7.888 ( -2.130 -2.437 0.000) 3.237 7.888 ( 2.130 -2.437 0.000) 3.237 7.973 ( -2.903 2.963 0.000) 4.148 7.973 ( 2.903 2.963 0.000) 4.148 8.334 ( -1.556 -2.236 0.000) 2.724 8.334 ( 1.556 -2.236 0.000) 2.724 8.510 ( -2.711 -9.012 0.000) 9.411 8.510 ( 2.711 -9.012 0.000) 9.411 8.726 ( -2.839 -11.334 0.000) 11.684 8.726 ( 2.839 -11.334 0.000) 11.684 9.086 ( -3.431 -3.395 0.000) 4.827 9.086 ( 3.431 -3.395 0.000) 4.827 9.139 ( -5.417 -9.561 0.000) 10.989 9.139 ( 5.417 -9.561 0.000) 10.989 9.640 ( -17.897 -8.915 0.000) 19.994 9.640 ( 17.897 -8.915 0.000) 19.994 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 0.000 18.704 0.000) 18.704 2.050 ( 0.000 6.186 0.000) 6.186 2.319 ( 0.000 3.794 0.000) 3.794 2.361 ( 0.000 2.523 0.000) 2.523 2.490 ( 0.000 18.194 0.000) 18.194 2.630 ( 0.000 10.709 0.000) 10.709 2.694 ( 0.000 9.995 0.000) 9.995 2.873 ( 0.000 10.735 0.000) 10.735 2.922 ( 0.000 6.546 0.000) 6.546 2.957 ( 0.000 6.323 0.000) 6.323 2.987 ( 0.000 6.167 0.000) 6.167 3.000 ( 0.000 11.961 0.000) 11.961 3.069 ( 0.000 9.978 0.000) 9.978 3.176 ( 0.000 9.032 0.000) 9.032 3.541 ( 0.000 6.463 0.000) 6.463 3.669 ( 0.000 6.373 0.000) 6.373 3.770 ( 0.000 0.532 0.000) 0.532 3.842 ( 0.000 -1.667 0.000) 1.667 3.848 ( 0.000 14.238 0.000) 14.238 4.057 ( 0.000 4.644 0.000) 4.644 4.138 ( 0.000 10.842 0.000) 10.842 4.222 ( 0.000 11.132 0.000) 11.132 4.383 ( 0.000 -1.876 0.000) 1.876 4.478 ( 0.000 1.186 0.000) 1.186 4.550 ( 0.000 8.455 0.000) 8.455 4.658 ( 0.000 -0.876 0.000) 0.876 4.823 ( 0.000 8.755 0.000) 8.755 4.878 ( 0.000 5.920 0.000) 5.920 5.049 ( 0.000 -1.120 0.000) 1.120 5.159 ( 0.000 -1.321 0.000) 1.321 5.227 ( 0.000 5.610 0.000) 5.610 5.242 ( 0.000 0.977 0.000) 0.977 5.300 ( 0.000 0.432 0.000) 0.432 5.366 ( 0.000 -4.958 0.000) 4.958 5.386 ( 0.000 -18.792 0.000) 18.792 5.404 ( 0.000 0.661 0.000) 0.661 5.548 ( 0.000 19.310 0.000) 19.310 5.644 ( 0.000 17.594 0.000) 17.594 5.730 ( 0.000 16.100 0.000) 16.100 5.742 ( 0.000 23.821 0.000) 23.821 6.035 ( 0.000 7.836 0.000) 7.836 6.147 ( 0.000 -0.045 0.000) 0.045 6.174 ( 0.000 2.355 0.000) 2.355 6.267 ( 0.000 -3.832 0.000) 3.832 6.318 ( 0.000 0.983 0.000) 0.983 6.387 ( 0.000 2.130 0.000) 2.130 6.477 ( 0.000 -0.162 0.000) 0.162 6.599 ( 0.000 -2.971 0.000) 2.971 6.711 ( 0.000 -5.499 0.000) 5.499 6.785 ( 0.000 0.948 0.000) 0.948 6.828 ( 0.000 0.507 0.000) 0.507 6.852 ( 0.000 3.122 0.000) 3.122 6.946 ( 0.000 0.767 0.000) 0.767 6.976 ( 0.000 0.116 0.000) 0.116 6.986 ( 0.000 2.423 0.000) 2.423 7.043 ( 0.000 7.671 0.000) 7.671 7.093 ( 0.000 4.300 0.000) 4.300 7.164 ( 0.000 4.476 0.000) 4.476 7.196 ( 0.000 -2.428 0.000) 2.428 7.253 ( 0.000 4.730 0.000) 4.730 7.253 ( 0.000 -1.296 0.000) 1.296 7.450 ( 0.000 2.589 0.000) 2.589 7.468 ( 0.000 4.350 0.000) 4.350 7.489 ( 0.000 1.808 0.000) 1.808 7.653 ( 0.000 0.618 0.000) 0.618 7.657 ( 0.000 -3.408 0.000) 3.408 7.658 ( 0.000 -0.221 0.000) 0.221 7.669 ( 0.000 -1.804 0.000) 1.804 7.930 ( 0.000 2.978 0.000) 2.978 7.933 ( 0.000 -3.750 0.000) 3.750 8.025 ( 0.000 1.093 0.000) 1.093 8.059 ( 0.000 4.704 0.000) 4.704 8.220 ( 0.000 -3.460 0.000) 3.460 8.231 ( 0.000 -6.268 0.000) 6.268 8.490 ( 0.000 -12.343 0.000) 12.343 8.508 ( 0.000 -1.865 0.000) 1.865 8.516 ( 0.000 -6.560 0.000) 6.560 8.529 ( 0.000 -0.912 0.000) 0.912 8.797 ( 0.000 -6.685 0.000) 6.685 8.863 ( 0.000 -8.487 0.000) 8.487 8.874 ( 0.000 -3.243 0.000) 3.243 9.172 ( 0.000 -8.589 0.000) 8.589 9.176 ( 0.000 -2.853 0.000) 2.853 9.853 ( 0.000 -14.595 0.000) 14.595 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 1.810 16.809 0.000) 16.906 2.029 ( -2.055 7.912 0.000) 8.174 2.319 ( 0.212 3.885 0.000) 3.891 2.353 ( -0.817 2.817 0.000) 2.933 2.483 ( -0.292 19.409 0.000) 19.411 2.569 ( -4.786 13.318 0.000) 14.152 2.715 ( 2.140 8.971 0.000) 9.223 2.844 ( -3.532 10.374 0.000) 10.959 2.847 ( -1.342 12.395 0.000) 12.467 2.898 ( -3.908 8.499 0.000) 9.354 3.095 ( 7.935 10.042 0.000) 12.799 3.111 ( 6.499 5.227 0.000) 8.341 3.138 ( 5.784 5.418 0.000) 7.926 3.284 ( 7.780 1.509 0.000) 7.925 3.504 ( -3.620 4.278 0.000) 5.604 3.655 ( -9.847 7.971 0.000) 12.669 3.658 ( -0.461 7.682 0.000) 7.696 3.809 ( 4.733 5.719 0.000) 7.423 3.895 ( -5.535 4.008 0.000) 6.834 4.022 ( -1.739 5.385 0.000) 5.659 4.150 ( 0.976 8.158 0.000) 8.217 4.191 ( -1.814 7.389 0.000) 7.608 4.428 ( 3.774 0.292 0.000) 3.786 4.529 ( 1.809 3.401 0.000) 3.852 4.535 ( 0.676 7.484 0.000) 7.514 4.669 ( 2.324 -1.242 0.000) 2.635 4.766 ( -5.314 9.746 0.000) 11.101 4.863 ( -2.773 8.122 0.000) 8.582 5.070 ( 2.616 -2.203 0.000) 3.420 5.159 ( -0.202 -2.635 0.000) 2.643 5.212 ( -1.110 5.991 0.000) 6.093 5.236 ( -0.721 0.472 0.000) 0.862 5.295 ( 0.384 -0.793 0.000) 0.881 5.363 ( -0.843 -4.655 0.000) 4.731 5.400 ( 1.420 -12.635 0.000) 12.715 5.431 ( 1.724 2.684 0.000) 3.190 5.535 ( -0.763 18.216 0.000) 18.232 5.588 ( -3.954 12.384 0.000) 13.000 5.752 ( 0.920 24.543 0.000) 24.560 5.761 ( 1.591 21.073 0.000) 21.133 6.055 ( 1.742 4.503 0.000) 4.828 6.120 ( -1.687 1.136 0.000) 2.034 6.197 ( 1.551 -0.157 0.000) 1.559 6.260 ( -0.822 -3.071 0.000) 3.180 6.321 ( 0.285 0.706 0.000) 0.762 6.365 ( -1.983 1.440 0.000) 2.450 6.499 ( 2.055 -0.488 0.000) 2.112 6.584 ( -1.449 -2.615 0.000) 2.989 6.726 ( 1.357 -3.377 0.000) 3.640 6.798 ( 1.796 0.372 0.000) 1.834 6.799 ( -1.924 0.345 0.000) 1.954 6.884 ( 1.259 3.094 0.000) 3.341 6.952 ( -0.575 1.983 0.000) 2.065 6.966 ( 1.196 0.969 0.000) 1.539 7.021 ( 3.817 0.927 0.000) 3.928 7.076 ( -1.223 3.981 0.000) 4.165 7.082 ( 1.137 3.819 0.000) 3.985 7.149 ( -2.258 -0.995 0.000) 2.467 7.178 ( 1.050 4.080 0.000) 4.213 7.234 ( -2.499 2.652 0.000) 3.644 7.251 ( 0.100 -0.616 0.000) 0.624 7.383 ( -6.431 1.330 0.000) 6.567 7.430 ( -1.352 2.936 0.000) 3.233 7.458 ( -2.656 3.335 0.000) 4.263 7.650 ( 2.759 0.674 0.000) 2.840 7.680 ( 1.933 0.084 0.000) 1.935 7.687 ( 2.433 -2.967 0.000) 3.836 7.802 ( 6.971 1.935 0.000) 7.235 7.866 ( -4.491 -3.554 0.000) 5.728 7.945 ( 1.340 3.064 0.000) 3.345 8.024 ( -0.952 0.911 0.000) 1.317 8.039 ( -2.251 4.046 0.000) 4.630 8.219 ( 0.218 -4.170 0.000) 4.176 8.266 ( 1.784 -8.708 0.000) 8.889 8.390 ( -3.782 -2.122 0.000) 4.337 8.476 ( -2.623 -2.887 0.000) 3.901 8.529 ( 0.697 -5.609 0.000) 5.652 8.558 ( -0.008 -7.111 0.000) 7.111 8.847 ( 4.796 -7.542 0.000) 8.938 8.892 ( 3.979 -5.747 0.000) 6.990 9.013 ( 5.541 -7.846 0.000) 9.605 9.126 ( -4.827 -3.171 0.000) 5.775 9.187 ( 6.200 -7.599 0.000) 9.807 9.742 ( -10.905 -13.075 0.000) 17.026 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -2.794 12.327 0.000) 12.640 1.978 ( 2.794 12.327 0.000) 12.640 2.333 ( -1.089 3.577 0.000) 3.739 2.333 ( 1.089 3.577 0.000) 3.739 2.497 ( -2.079 18.002 0.000) 18.122 2.497 ( 2.079 18.002 0.000) 18.122 2.776 ( -3.734 7.913 0.000) 8.749 2.776 ( 3.734 7.913 0.000) 8.749 2.844 ( -1.221 13.475 0.000) 13.530 2.844 ( 1.221 13.475 0.000) 13.530 3.186 ( -0.048 4.084 0.000) 4.084 3.186 ( 0.048 4.084 0.000) 4.084 3.293 ( -7.865 1.612 0.000) 8.029 3.293 ( 7.865 1.612 0.000) 8.029 3.499 ( -5.162 7.971 0.000) 9.496 3.499 ( 5.162 7.971 0.000) 9.496 3.731 ( -8.260 5.111 0.000) 9.714 3.731 ( 8.260 5.111 0.000) 9.714 3.935 ( -6.906 6.043 0.000) 9.176 3.935 ( 6.906 6.043 0.000) 9.176 4.167 ( -0.850 6.766 0.000) 6.819 4.167 ( 0.850 6.766 0.000) 6.819 4.503 ( -3.284 1.031 0.000) 3.442 4.503 ( 3.284 1.031 0.000) 3.442 4.617 ( -6.897 6.699 0.000) 9.615 4.617 ( 6.897 6.699 0.000) 9.615 4.777 ( -5.304 7.278 0.000) 9.006 4.777 ( 5.304 7.278 0.000) 9.006 5.129 ( -2.731 -1.425 0.000) 3.080 5.129 ( 2.731 -1.425 0.000) 3.080 5.215 ( -1.174 1.771 0.000) 2.124 5.215 ( 1.174 1.771 0.000) 2.124 5.325 ( -2.418 -2.494 0.000) 3.474 5.325 ( 2.418 -2.494 0.000) 3.474 5.435 ( -1.566 -1.787 0.000) 2.376 5.435 ( 1.566 -1.787 0.000) 2.376 5.535 ( -1.030 13.558 0.000) 13.597 5.535 ( 1.030 13.558 0.000) 13.597 5.770 ( -0.574 24.026 0.000) 24.033 5.770 ( 0.574 24.026 0.000) 24.033 6.090 ( -1.598 1.313 0.000) 2.068 6.090 ( 1.598 1.313 0.000) 2.068 6.232 ( -1.932 -1.559 0.000) 2.483 6.232 ( 1.932 -1.559 0.000) 2.483 6.332 ( -1.012 0.402 0.000) 1.089 6.332 ( 1.012 0.402 0.000) 1.089 6.545 ( -2.409 -1.559 0.000) 2.869 6.545 ( 2.409 -1.559 0.000) 2.869 6.759 ( -2.002 -0.500 0.000) 2.064 6.759 ( 2.002 -0.500 0.000) 2.064 6.855 ( -3.311 1.228 0.000) 3.531 6.855 ( 3.311 1.228 0.000) 3.531 6.974 ( -0.953 0.028 0.000) 0.954 6.974 ( 0.953 0.028 0.000) 0.954 7.052 ( -0.780 3.492 0.000) 3.578 7.052 ( 0.780 3.492 0.000) 3.578 7.130 ( -4.830 -0.246 0.000) 4.836 7.130 ( 4.830 -0.246 0.000) 4.836 7.183 ( -0.264 2.990 0.000) 3.002 7.183 ( 0.264 2.990 0.000) 3.002 7.281 ( -3.373 0.564 0.000) 3.420 7.281 ( 3.373 0.564 0.000) 3.420 7.422 ( -0.747 3.603 0.000) 3.679 7.422 ( 0.747 3.603 0.000) 3.679 7.693 ( -0.909 1.015 0.000) 1.363 7.693 ( 0.909 1.015 0.000) 1.363 7.759 ( -4.619 -2.509 0.000) 5.256 7.759 ( 4.619 -2.509 0.000) 5.256 7.940 ( -4.573 4.116 0.000) 6.153 7.940 ( 4.573 4.116 0.000) 6.153 7.998 ( -0.690 0.686 0.000) 0.973 7.998 ( 0.690 0.686 0.000) 0.973 8.242 ( -2.231 -6.744 0.000) 7.103 8.242 ( 2.231 -6.744 0.000) 7.103 8.412 ( -3.633 -1.519 0.000) 3.938 8.412 ( 3.633 -1.519 0.000) 3.938 8.545 ( -0.910 -6.581 0.000) 6.644 8.545 ( 0.910 -6.581 0.000) 6.644 8.953 ( -3.928 -9.021 0.000) 9.839 8.953 ( 3.928 -9.021 0.000) 9.839 9.015 ( -4.553 -3.935 0.000) 6.017 9.015 ( 4.553 -3.935 0.000) 6.017 9.461 ( -16.621 -9.737 0.000) 19.263 9.461 ( 16.621 -9.737 0.000) 19.263 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 0.000 4.535 0.000) 4.535 2.228 ( 0.000 12.399 0.000) 12.399 2.319 ( 0.000 -1.381 0.000) 1.381 2.400 ( 0.000 1.456 0.000) 1.456 2.834 ( 0.000 10.296 0.000) 10.296 2.877 ( 0.000 18.144 0.000) 18.144 2.900 ( 0.000 10.335 0.000) 10.335 3.062 ( 0.000 6.883 0.000) 6.883 3.071 ( 0.000 9.041 0.000) 9.041 3.082 ( 0.000 5.917 0.000) 5.917 3.105 ( 0.000 5.590 0.000) 5.590 3.177 ( 0.000 8.366 0.000) 8.366 3.297 ( 0.000 9.012 0.000) 9.012 3.297 ( 0.000 3.112 0.000) 3.112 3.571 ( 0.000 -3.130 0.000) 3.130 3.703 ( 0.000 -2.579 0.000) 2.579 3.746 ( 0.000 -2.698 0.000) 2.698 3.760 ( 0.000 -5.694 0.000) 5.694 3.913 ( 0.000 -7.875 0.000) 7.875 4.035 ( 0.000 -1.514 0.000) 1.514 4.350 ( 0.000 0.850 0.000) 0.850 4.372 ( 0.000 8.181 0.000) 8.181 4.420 ( 0.000 8.654 0.000) 8.654 4.508 ( 0.000 1.804 0.000) 1.804 4.655 ( 0.000 2.162 0.000) 2.162 4.694 ( 0.000 5.163 0.000) 5.163 4.824 ( 0.000 -8.997 0.000) 8.997 4.947 ( 0.000 3.477 0.000) 3.477 5.082 ( 0.000 -0.896 0.000) 0.896 5.147 ( 0.000 0.282 0.000) 0.282 5.159 ( 0.000 0.629 0.000) 0.629 5.206 ( 0.000 -4.361 0.000) 4.361 5.239 ( 0.000 -2.345 0.000) 2.345 5.290 ( 0.000 -0.908 0.000) 0.908 5.325 ( 0.000 0.089 0.000) 0.089 5.431 ( 0.000 0.622 0.000) 0.622 5.941 ( 0.000 5.775 0.000) 5.775 5.951 ( 0.000 4.337 0.000) 4.337 5.975 ( 0.000 21.503 0.000) 21.503 6.002 ( 0.000 15.110 0.000) 15.110 6.168 ( 0.000 2.099 0.000) 2.099 6.189 ( 0.000 -3.937 0.000) 3.937 6.281 ( 0.000 6.318 0.000) 6.318 6.313 ( 0.000 8.746 0.000) 8.746 6.344 ( 0.000 1.651 0.000) 1.651 6.441 ( 0.000 1.958 0.000) 1.958 6.518 ( 0.000 -4.800 0.000) 4.800 6.525 ( 0.000 5.316 0.000) 5.316 6.648 ( 0.000 0.939 0.000) 0.939 6.808 ( 0.000 3.031 0.000) 3.031 6.886 ( 0.000 4.934 0.000) 4.934 6.892 ( 0.000 1.548 0.000) 1.548 6.974 ( 0.000 0.046 0.000) 0.046 6.980 ( 0.000 2.521 0.000) 2.521 7.044 ( 0.000 2.444 0.000) 2.444 7.111 ( 0.000 -4.621 0.000) 4.621 7.135 ( 0.000 0.062 0.000) 0.062 7.189 ( 0.000 7.363 0.000) 7.363 7.190 ( 0.000 -2.732 0.000) 2.732 7.284 ( 0.000 5.896 0.000) 5.896 7.349 ( 0.000 4.678 0.000) 4.678 7.503 ( 0.000 1.856 0.000) 1.856 7.515 ( 0.000 0.380 0.000) 0.380 7.539 ( 0.000 0.627 0.000) 0.627 7.626 ( 0.000 0.290 0.000) 0.290 7.637 ( 0.000 -0.103 0.000) 0.103 7.658 ( 0.000 0.323 0.000) 0.323 7.663 ( 0.000 1.912 0.000) 1.912 7.872 ( 0.000 -1.904 0.000) 1.904 7.981 ( 0.000 2.358 0.000) 2.358 8.011 ( 0.000 -3.136 0.000) 3.136 8.095 ( 0.000 -0.510 0.000) 0.510 8.154 ( 0.000 -0.699 0.000) 0.699 8.196 ( 0.000 1.978 0.000) 1.978 8.310 ( 0.000 -6.283 0.000) 6.283 8.414 ( 0.000 -3.652 0.000) 3.652 8.473 ( 0.000 -3.030 0.000) 3.030 8.478 ( 0.000 -1.616 0.000) 1.616 8.677 ( 0.000 -5.563 0.000) 5.563 8.776 ( 0.000 -1.921 0.000) 1.921 8.793 ( 0.000 -5.558 0.000) 5.558 8.976 ( 0.000 -10.350 0.000) 10.350 9.091 ( 0.000 -4.988 0.000) 4.988 9.523 ( 0.000 -17.935 0.000) 17.935 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 0.726 5.571 0.000) 5.618 2.214 ( -1.283 11.155 0.000) 11.229 2.335 ( 1.453 -0.769 0.000) 1.644 2.392 ( -0.830 1.246 0.000) 1.497 2.834 ( -0.005 12.975 0.000) 12.975 2.857 ( -1.387 15.664 0.000) 15.725 2.915 ( 1.185 11.852 0.000) 11.911 3.004 ( -3.888 6.685 0.000) 7.734 3.062 ( -0.279 9.264 0.000) 9.268 3.069 ( 0.196 6.991 0.000) 6.994 3.199 ( 5.432 4.028 0.000) 6.762 3.240 ( 4.872 5.850 0.000) 7.613 3.293 ( -0.290 7.340 0.000) 7.346 3.303 ( 1.432 0.500 0.000) 1.517 3.537 ( -2.666 0.241 0.000) 2.676 3.692 ( -5.843 -3.296 0.000) 6.709 3.726 ( 1.909 -2.123 0.000) 2.855 3.813 ( 5.824 -4.973 0.000) 7.659 3.903 ( -9.744 -4.203 0.000) 10.611 3.948 ( 1.245 -8.461 0.000) 8.552 4.299 ( -1.773 7.181 0.000) 7.397 4.337 ( -4.372 8.937 0.000) 9.950 4.480 ( 6.110 5.737 0.000) 8.381 4.621 ( 6.759 1.820 0.000) 7.000 4.649 ( 0.905 3.094 0.000) 3.224 4.664 ( -2.839 5.135 0.000) 5.867 4.915 ( -2.361 4.795 0.000) 5.344 4.916 ( 5.617 -5.272 0.000) 7.703 5.048 ( -2.559 0.171 0.000) 2.565 5.120 ( -1.942 -0.765 0.000) 2.087 5.156 ( -0.075 -4.552 0.000) 4.553 5.224 ( 2.068 -3.659 0.000) 4.203 5.226 ( -3.675 -2.677 0.000) 4.547 5.279 ( 0.828 -0.728 0.000) 1.102 5.351 ( 2.295 0.948 0.000) 2.483 5.441 ( 0.087 -1.913 0.000) 1.915 5.827 ( -4.485 9.184 0.000) 10.220 5.876 ( -3.894 10.194 0.000) 10.912 6.061 ( 4.609 14.341 0.000) 15.063 6.089 ( 0.840 4.649 0.000) 4.724 6.147 ( -3.040 -2.306 0.000) 3.815 6.217 ( 5.740 11.215 0.000) 12.598 6.251 ( -2.176 6.162 0.000) 6.534 6.323 ( 0.831 6.703 0.000) 6.754 6.348 ( 0.218 1.969 0.000) 1.981 6.430 ( -1.384 4.852 0.000) 5.046 6.517 ( -0.527 3.532 0.000) 3.571 6.520 ( 0.075 -3.510 0.000) 3.511 6.676 ( 2.810 -0.022 0.000) 2.810 6.813 ( 0.655 1.924 0.000) 2.033 6.814 ( -3.872 1.259 0.000) 4.072 6.910 ( -1.206 -0.797 0.000) 1.446 6.988 ( 0.083 3.403 0.000) 3.404 7.002 ( 1.694 2.623 0.000) 3.122 7.048 ( 0.537 1.301 0.000) 1.407 7.087 ( -0.803 -1.372 0.000) 1.589 7.121 ( -0.366 0.435 0.000) 0.569 7.202 ( 1.024 4.929 0.000) 5.034 7.219 ( 2.579 -0.723 0.000) 2.678 7.299 ( 0.883 6.231 0.000) 6.294 7.299 ( -4.560 3.680 0.000) 5.860 7.419 ( -6.052 2.308 0.000) 6.477 7.485 ( -1.342 1.940 0.000) 2.359 7.504 ( -2.391 0.386 0.000) 2.422 7.653 ( 2.575 0.137 0.000) 2.579 7.674 ( 3.175 2.142 0.000) 3.830 7.688 ( 2.563 0.388 0.000) 2.593 7.797 ( 8.245 -1.175 0.000) 8.328 7.823 ( -3.406 -0.224 0.000) 3.413 7.991 ( 0.885 1.834 0.000) 2.037 8.027 ( 0.531 -1.882 0.000) 1.955 8.073 ( -2.671 -0.002 0.000) 2.671 8.148 ( -0.549 -2.090 0.000) 2.161 8.170 ( -2.096 0.102 0.000) 2.099 8.316 ( 1.203 -4.633 0.000) 4.786 8.400 ( -1.445 -3.620 0.000) 3.898 8.469 ( -0.075 -2.348 0.000) 2.349 8.475 ( -0.176 -1.381 0.000) 1.392 8.703 ( 2.677 -6.953 0.000) 7.450 8.798 ( 1.575 -5.108 0.000) 5.345 8.854 ( 2.825 -7.346 0.000) 7.871 9.025 ( 7.528 -8.358 0.000) 11.249 9.043 ( -4.613 -4.527 0.000) 6.464 9.444 ( -7.772 -16.251 0.000) 18.014 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( -1.415 8.266 0.000) 8.386 2.186 ( 1.415 8.266 0.000) 8.386 2.367 ( -1.625 0.433 0.000) 1.682 2.367 ( 1.625 0.433 0.000) 1.682 2.837 ( -0.503 15.059 0.000) 15.067 2.837 ( 0.503 15.059 0.000) 15.067 2.946 ( -2.129 9.446 0.000) 9.682 2.946 ( 2.129 9.446 0.000) 9.682 3.065 ( -0.412 8.236 0.000) 8.247 3.065 ( 0.412 8.236 0.000) 8.247 3.266 ( -1.581 2.963 0.000) 3.358 3.266 ( 1.581 2.963 0.000) 3.358 3.333 ( -1.752 3.051 0.000) 3.518 3.333 ( 1.752 3.051 0.000) 3.518 3.548 ( -6.327 -1.222 0.000) 6.444 3.548 ( 6.327 -1.222 0.000) 6.444 3.772 ( -3.423 -2.364 0.000) 4.161 3.772 ( 3.423 -2.364 0.000) 4.161 3.921 ( -4.075 -7.694 0.000) 8.707 3.921 ( 4.075 -7.694 0.000) 8.707 4.286 ( -0.787 9.496 0.000) 9.529 4.286 ( 0.787 9.496 0.000) 9.529 4.587 ( -4.736 6.684 0.000) 8.192 4.587 ( 4.736 6.684 0.000) 8.192 4.686 ( -1.129 1.632 0.000) 1.984 4.686 ( 1.129 1.632 0.000) 1.984 4.919 ( -3.244 4.957 0.000) 5.924 4.919 ( 3.244 4.957 0.000) 5.924 5.066 ( -3.617 -3.395 0.000) 4.961 5.066 ( 3.617 -3.395 0.000) 4.961 5.166 ( -1.523 -5.391 0.000) 5.602 5.166 ( 1.523 -5.391 0.000) 5.602 5.273 ( -1.868 -2.269 0.000) 2.939 5.273 ( 1.868 -2.269 0.000) 2.939 5.408 ( -3.131 -1.199 0.000) 3.353 5.408 ( 3.131 -1.199 0.000) 3.353 5.811 ( -2.263 9.586 0.000) 9.849 5.811 ( 2.263 9.586 0.000) 9.849 6.086 ( -0.423 1.032 0.000) 1.115 6.086 ( 0.423 1.032 0.000) 1.115 6.170 ( -4.307 10.172 0.000) 11.046 6.170 ( 4.307 10.172 0.000) 11.046 6.332 ( -0.989 8.167 0.000) 8.227 6.332 ( 0.989 8.167 0.000) 8.227 6.370 ( -4.126 6.791 0.000) 7.946 6.370 ( 4.126 6.791 0.000) 7.946 6.517 ( -0.363 -1.011 0.000) 1.074 6.517 ( 0.363 -1.011 0.000) 1.074 6.744 ( -3.572 -0.339 0.000) 3.588 6.744 ( 3.572 -0.339 0.000) 3.588 6.850 ( -3.425 -0.978 0.000) 3.562 6.850 ( 3.425 -0.978 0.000) 3.562 6.995 ( -1.280 2.874 0.000) 3.146 6.995 ( 1.280 2.874 0.000) 3.146 7.089 ( -1.003 -0.027 0.000) 1.003 7.089 ( 1.003 -0.027 0.000) 1.003 7.148 ( -4.347 2.384 0.000) 4.958 7.148 ( 4.347 2.384 0.000) 4.958 7.265 ( -0.513 2.995 0.000) 3.039 7.265 ( 0.513 2.995 0.000) 3.039 7.322 ( -3.160 4.852 0.000) 5.791 7.322 ( 3.160 4.852 0.000) 5.791 7.472 ( -0.449 1.117 0.000) 1.204 7.472 ( 0.449 1.117 0.000) 1.204 7.702 ( -1.048 0.555 0.000) 1.186 7.702 ( 1.048 0.555 0.000) 1.186 7.743 ( -3.399 0.863 0.000) 3.507 7.743 ( 3.399 0.863 0.000) 3.507 7.963 ( -7.026 -0.494 0.000) 7.044 7.963 ( 7.026 -0.494 0.000) 7.044 8.020 ( -0.537 0.913 0.000) 1.059 8.020 ( 0.537 0.913 0.000) 1.059 8.143 ( -0.413 -2.371 0.000) 2.406 8.143 ( 0.413 -2.371 0.000) 2.406 8.359 ( -2.627 -3.931 0.000) 4.728 8.359 ( 2.627 -3.931 0.000) 4.728 8.472 ( -0.211 -1.405 0.000) 1.421 8.472 ( 0.211 -1.405 0.000) 1.421 8.771 ( -3.614 -9.394 0.000) 10.065 8.771 ( 3.614 -9.394 0.000) 10.065 8.934 ( -5.762 -3.687 0.000) 6.841 8.934 ( 5.762 -3.687 0.000) 6.841 9.241 ( -12.157 -12.014 0.000) 17.092 9.241 ( 12.157 -12.014 0.000) 17.092 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 0.000 3.016 0.000) 3.016 2.283 ( 0.000 -2.188 0.000) 2.188 2.391 ( 0.000 4.109 0.000) 4.109 2.420 ( 0.000 0.370 0.000) 0.370 3.055 ( 0.000 11.235 0.000) 11.235 3.091 ( 0.000 8.109 0.000) 8.109 3.147 ( 0.000 5.867 0.000) 5.867 3.167 ( 0.000 2.421 0.000) 2.421 3.178 ( 0.000 3.184 0.000) 3.184 3.187 ( 0.000 1.645 0.000) 1.645 3.227 ( 0.000 6.227 0.000) 6.227 3.286 ( 0.000 0.862 0.000) 0.862 3.324 ( 0.000 0.845 0.000) 0.845 3.426 ( 0.000 -9.539 0.000) 9.539 3.469 ( 0.000 10.688 0.000) 10.688 3.650 ( 0.000 -0.936 0.000) 0.936 3.679 ( 0.000 -3.266 0.000) 3.266 3.687 ( 0.000 1.690 0.000) 1.690 3.701 ( 0.000 -11.997 0.000) 11.997 3.873 ( 0.000 -12.800 0.000) 12.800 4.423 ( 0.000 4.967 0.000) 4.967 4.472 ( 0.000 1.335 0.000) 1.335 4.545 ( 0.000 3.175 0.000) 3.175 4.551 ( 0.000 1.827 0.000) 1.827 4.668 ( 0.000 -0.012 0.000) 0.012 4.691 ( 0.000 -3.305 0.000) 3.305 4.834 ( 0.000 7.675 0.000) 7.675 4.953 ( 0.000 -3.178 0.000) 3.178 5.062 ( 0.000 0.767 0.000) 0.767 5.115 ( 0.000 -4.117 0.000) 4.117 5.159 ( 0.000 0.694 0.000) 0.694 5.187 ( 0.000 -2.270 0.000) 2.270 5.239 ( 0.000 4.309 0.000) 4.309 5.302 ( 0.000 3.132 0.000) 3.132 5.308 ( 0.000 -2.281 0.000) 2.281 5.392 ( 0.000 -4.291 0.000) 4.291 6.029 ( 0.000 3.833 0.000) 3.833 6.035 ( 0.000 4.381 0.000) 4.381 6.107 ( 0.000 -3.949 0.000) 3.949 6.108 ( 0.000 -1.987 0.000) 1.987 6.292 ( 0.000 6.961 0.000) 6.961 6.310 ( 0.000 9.105 0.000) 9.105 6.350 ( 0.000 0.693 0.000) 0.693 6.371 ( 0.000 0.091 0.000) 0.091 6.383 ( 0.000 1.727 0.000) 1.727 6.430 ( 0.000 -3.507 0.000) 3.507 6.480 ( 0.000 3.929 0.000) 3.929 6.565 ( 0.000 -2.079 0.000) 2.079 6.741 ( 0.000 6.803 0.000) 6.803 6.848 ( 0.000 -1.939 0.000) 1.939 6.933 ( 0.000 2.518 0.000) 2.518 6.960 ( 0.000 1.008 0.000) 1.008 6.987 ( 0.000 1.406 0.000) 1.406 7.031 ( 0.000 -3.149 0.000) 3.149 7.034 ( 0.000 2.369 0.000) 2.369 7.064 ( 0.000 -0.600 0.000) 0.600 7.127 ( 0.000 0.072 0.000) 0.072 7.145 ( 0.000 -1.416 0.000) 1.416 7.348 ( 0.000 8.071 0.000) 8.071 7.413 ( 0.000 6.080 0.000) 6.080 7.429 ( 0.000 2.763 0.000) 2.763 7.487 ( 0.000 -3.106 0.000) 3.106 7.499 ( 0.000 -2.321 0.000) 2.321 7.506 ( 0.000 -2.791 0.000) 2.791 7.654 ( 0.000 1.643 0.000) 1.643 7.668 ( 0.000 0.258 0.000) 0.258 7.676 ( 0.000 3.123 0.000) 3.123 7.705 ( 0.000 0.901 0.000) 0.901 7.864 ( 0.000 1.192 0.000) 1.192 7.925 ( 0.000 -4.565 0.000) 4.565 8.025 ( 0.000 2.026 0.000) 2.026 8.065 ( 0.000 -2.024 0.000) 2.024 8.174 ( 0.000 1.779 0.000) 1.779 8.220 ( 0.000 -3.145 0.000) 3.145 8.299 ( 0.000 6.286 0.000) 6.286 8.365 ( 0.000 -1.686 0.000) 1.686 8.464 ( 0.000 1.782 0.000) 1.782 8.473 ( 0.000 4.172 0.000) 4.172 8.565 ( 0.000 -6.002 0.000) 6.002 8.631 ( 0.000 -9.986 0.000) 9.986 8.761 ( 0.000 0.683 0.000) 0.683 8.815 ( 0.000 -5.029 0.000) 5.029 9.030 ( 0.000 0.754 0.000) 0.754 9.183 ( 0.000 -14.255 0.000) 14.255 ======================= Grid point 31 (20/63) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 2.072 3.392 0.000) 3.975 2.306 ( 2.186 -2.048 0.000) 2.996 2.366 ( -2.447 4.240 0.000) 4.896 2.404 ( -1.659 -0.196 0.000) 1.671 3.054 ( 0.373 7.680 0.000) 7.689 3.081 ( -0.897 8.643 0.000) 8.690 3.108 ( -2.107 2.255 0.000) 3.086 3.143 ( -0.496 5.859 0.000) 5.880 3.177 ( 0.048 5.033 0.000) 5.033 3.213 ( -1.440 5.489 0.000) 5.675 3.245 ( 1.889 -0.777 0.000) 2.042 3.283 ( -0.703 -1.489 0.000) 1.646 3.342 ( 3.457 5.177 0.000) 6.225 3.469 ( 0.265 10.963 0.000) 10.966 3.498 ( 4.551 -6.750 0.000) 8.141 3.614 ( -4.789 -1.585 0.000) 5.044 3.633 ( -0.791 -1.709 0.000) 1.883 3.695 ( 1.145 -5.632 0.000) 5.747 3.726 ( -0.274 -10.257 0.000) 10.261 3.764 ( -7.204 -9.892 0.000) 12.237 4.481 ( 3.827 9.892 0.000) 10.607 4.517 ( -0.581 7.651 0.000) 7.673 4.590 ( 9.035 2.433 0.000) 9.357 4.613 ( 3.677 -2.055 0.000) 4.212 4.670 ( 0.441 0.591 0.000) 0.737 4.767 ( 7.743 -7.587 0.000) 10.841 4.822 ( -1.366 8.176 0.000) 8.289 4.942 ( -0.819 -2.715 0.000) 2.836 5.028 ( -2.294 -0.037 0.000) 2.294 5.072 ( -3.281 -4.149 0.000) 5.290 5.128 ( -3.248 1.396 0.000) 3.535 5.167 ( -4.809 -2.485 0.000) 5.413 5.255 ( 1.071 4.439 0.000) 4.567 5.277 ( -0.281 1.722 0.000) 1.745 5.335 ( 1.769 -2.830 0.000) 3.338 5.361 ( -2.222 -5.429 0.000) 5.866 5.964 ( -3.840 5.626 0.000) 6.812 5.988 ( -3.302 4.193 0.000) 5.337 6.064 ( -3.188 -4.049 0.000) 5.154 6.072 ( -2.950 -4.202 0.000) 5.134 6.325 ( 1.025 7.020 0.000) 7.094 6.351 ( -0.005 3.231 0.000) 3.231 6.374 ( 0.494 0.229 0.000) 0.544 6.381 ( 2.347 1.235 0.000) 2.652 6.420 ( 5.688 4.862 0.000) 7.483 6.465 ( 3.563 -1.479 0.000) 3.858 6.491 ( 1.009 4.450 0.000) 4.563 6.571 ( 0.358 -1.314 0.000) 1.362 6.747 ( 0.481 5.907 0.000) 5.927 6.835 ( -1.132 -1.563 0.000) 1.930 6.845 ( -5.248 1.807 0.000) 5.550 6.881 ( -4.350 -1.713 0.000) 4.675 7.053 ( 1.754 1.647 0.000) 2.406 7.057 ( 1.493 2.290 0.000) 2.734 7.072 ( -0.012 0.582 0.000) 0.582 7.080 ( 3.055 0.005 0.000) 3.055 7.127 ( 1.792 1.797 0.000) 2.538 7.187 ( 3.580 -2.707 0.000) 4.489 7.307 ( -3.751 5.357 0.000) 6.540 7.355 ( -5.246 1.071 0.000) 5.354 7.430 ( 1.057 5.630 0.000) 5.729 7.460 ( -1.573 1.111 0.000) 1.926 7.484 ( -1.881 -1.633 0.000) 2.491 7.496 ( -0.569 -1.058 0.000) 1.201 7.676 ( 2.228 1.412 0.000) 2.638 7.692 ( 2.527 -0.171 0.000) 2.533 7.727 ( 2.653 2.804 0.000) 3.860 7.770 ( 3.496 -1.529 0.000) 3.816 7.861 ( 1.829 3.806 0.000) 4.222 7.954 ( 2.668 -4.697 0.000) 5.401 8.023 ( -0.427 1.510 0.000) 1.569 8.054 ( -1.308 -1.560 0.000) 2.036 8.162 ( -0.853 2.332 0.000) 2.483 8.226 ( 0.865 -4.072 0.000) 4.163 8.241 ( -4.923 5.821 0.000) 7.624 8.337 ( -2.988 -3.468 0.000) 4.578 8.471 ( 0.562 2.176 0.000) 2.248 8.475 ( 0.192 3.653 0.000) 3.658 8.570 ( 0.554 -6.432 0.000) 6.455 8.619 ( -1.260 -9.916 0.000) 9.996 8.806 ( 4.139 0.953 0.000) 4.247 8.876 ( 5.906 -5.943 0.000) 8.379 8.993 ( -3.588 1.144 0.000) 3.766 9.136 ( -4.614 -12.904 0.000) 13.704 ======================= Grid point 32 (21/63) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( -3.254 4.042 0.000) 5.189 2.307 ( 3.254 4.042 0.000) 5.189 2.358 ( -2.855 -1.355 0.000) 3.160 2.358 ( 2.855 -1.355 0.000) 3.160 3.062 ( -0.774 7.809 0.000) 7.847 3.062 ( 0.775 7.809 0.000) 7.847 3.121 ( -1.931 4.190 0.000) 4.614 3.121 ( 1.931 4.190 0.000) 4.614 3.182 ( -1.019 4.680 0.000) 4.790 3.182 ( 1.019 4.680 0.000) 4.790 3.265 ( -0.775 -2.701 0.000) 2.810 3.265 ( 0.775 -2.701 0.000) 2.810 3.441 ( -4.901 7.531 0.000) 8.985 3.441 ( 4.901 7.531 0.000) 8.985 3.539 ( -0.975 1.716 0.000) 1.974 3.539 ( 0.975 1.716 0.000) 1.974 3.656 ( -3.106 -7.234 0.000) 7.873 3.656 ( 3.106 -7.234 0.000) 7.873 3.719 ( -1.224 -10.236 0.000) 10.309 3.719 ( 1.224 -10.236 0.000) 10.309 4.515 ( -0.154 11.157 0.000) 11.158 4.515 ( 0.154 11.157 0.000) 11.158 4.665 ( -1.122 -3.152 0.000) 3.346 4.665 ( 1.122 -3.152 0.000) 3.346 4.760 ( -6.129 8.663 0.000) 10.612 4.760 ( 6.129 8.663 0.000) 10.612 4.919 ( -3.804 -5.588 0.000) 6.760 4.919 ( 3.804 -5.588 0.000) 6.760 5.020 ( -3.787 -0.157 0.000) 3.790 5.020 ( 3.787 -0.157 0.000) 3.790 5.062 ( -3.903 -4.180 0.000) 5.719 5.062 ( 3.903 -4.180 0.000) 5.719 5.271 ( -0.665 2.520 0.000) 2.606 5.271 ( 0.665 2.520 0.000) 2.606 5.349 ( -0.321 -4.327 0.000) 4.339 5.349 ( 0.321 -4.327 0.000) 4.339 5.937 ( -1.102 4.959 0.000) 5.080 5.937 ( 1.102 4.959 0.000) 5.080 6.031 ( -0.391 -4.303 0.000) 4.320 6.031 ( 0.391 -4.303 0.000) 4.321 6.342 ( -0.717 4.503 0.000) 4.560 6.342 ( 0.717 4.503 0.000) 4.560 6.386 ( -0.505 0.099 0.000) 0.515 6.386 ( 0.505 0.099 0.000) 0.515 6.500 ( -0.951 4.146 0.000) 4.253 6.500 ( 0.951 4.146 0.000) 4.253 6.549 ( -3.526 1.218 0.000) 3.730 6.549 ( 3.526 1.218 0.000) 3.730 6.769 ( -2.339 2.915 0.000) 3.738 6.769 ( 2.339 2.915 0.000) 3.738 6.823 ( -0.866 -1.937 0.000) 2.121 6.823 ( 0.866 -1.937 0.000) 2.121 7.062 ( -0.053 2.860 0.000) 2.860 7.062 ( 0.053 2.860 0.000) 2.860 7.096 ( -1.331 -0.088 0.000) 1.334 7.096 ( 1.331 -0.088 0.000) 1.334 7.203 ( -5.473 3.758 0.000) 6.639 7.203 ( 5.473 3.758 0.000) 6.639 7.272 ( -4.495 -1.929 0.000) 4.892 7.272 ( 4.495 -1.929 0.000) 4.892 7.438 ( -0.136 4.435 0.000) 4.437 7.438 ( 0.136 4.435 0.000) 4.437 7.478 ( -0.870 -0.305 0.000) 0.921 7.478 ( 0.870 -0.305 0.000) 0.921 7.728 ( -2.285 1.648 0.000) 2.818 7.728 ( 2.285 1.648 0.000) 2.818 7.753 ( -3.074 -0.466 0.000) 3.109 7.753 ( 3.074 -0.466 0.000) 3.109 7.972 ( -5.933 1.785 0.000) 6.196 7.972 ( 5.933 1.785 0.000) 6.196 8.012 ( -2.632 -1.643 0.000) 3.102 8.012 ( 2.632 -1.643 0.000) 3.102 8.163 ( -1.806 4.019 0.000) 4.406 8.163 ( 1.806 4.019 0.000) 4.406 8.267 ( -3.381 -5.333 0.000) 6.314 8.267 ( 3.381 -5.333 0.000) 6.314 8.478 ( -0.033 2.634 0.000) 2.634 8.478 ( 0.033 2.634 0.000) 2.634 8.589 ( -1.445 -8.112 0.000) 8.239 8.589 ( 1.445 -8.112 0.000) 8.239 8.903 ( -5.265 1.479 0.000) 5.469 8.903 ( 5.265 1.479 0.000) 5.469 9.014 ( -7.365 -9.485 0.000) 12.009 9.014 ( 7.365 -9.485 0.000) 12.009 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.000 0.000 22.623) 22.623 0.574 ( 0.000 0.000 29.553) 29.553 1.006 ( 0.000 0.000 51.057) 51.057 1.174 ( 0.000 0.000 -12.632) 12.632 1.597 ( 0.000 0.000 -16.645) 16.645 1.916 ( 0.000 0.000 0.113) 0.113 2.039 ( 0.000 0.000 2.660) 2.660 2.098 ( 0.000 0.000 -0.387) 0.387 2.135 ( 0.000 0.000 -6.999) 6.999 2.230 ( 0.000 0.000 2.614) 2.614 2.341 ( 0.000 0.000 -0.094) 0.094 2.386 ( 0.000 0.000 1.620) 1.620 2.401 ( 0.000 0.000 0.998) 0.998 2.459 ( 0.000 0.000 -1.309) 1.309 2.625 ( 0.000 0.000 -10.781) 10.781 2.746 ( 0.000 0.000 0.529) 0.529 2.769 ( 0.000 0.000 -0.396) 0.396 2.803 ( 0.000 0.000 -31.566) 31.566 3.047 ( 0.000 0.000 26.552) 26.552 3.436 ( 0.000 0.000 10.137) 10.137 3.694 ( 0.000 0.000 7.991) 7.991 3.793 ( 0.000 0.000 2.372) 2.372 3.922 ( 0.000 0.000 -3.464) 3.464 4.027 ( 0.000 0.000 1.903) 1.903 4.074 ( 0.000 0.000 -0.602) 0.602 4.105 ( 0.000 0.000 -14.435) 14.435 4.173 ( 0.000 0.000 -11.120) 11.120 4.196 ( 0.000 0.000 -8.049) 8.049 4.636 ( 0.000 0.000 -0.463) 0.463 4.722 ( 0.000 0.000 5.696) 5.696 4.867 ( 0.000 0.000 -1.934) 1.934 5.020 ( 0.000 0.000 -6.578) 6.578 5.270 ( 0.000 0.000 -1.579) 1.579 5.325 ( 0.000 0.000 2.888) 2.888 5.461 ( 0.000 0.000 11.461) 11.461 5.630 ( 0.000 0.000 4.146) 4.146 5.798 ( 0.000 0.000 3.068) 3.068 5.807 ( 0.000 0.000 1.673) 1.673 5.881 ( 0.000 0.000 -6.258) 6.258 5.920 ( 0.000 0.000 1.856) 1.856 6.008 ( 0.000 0.000 2.158) 2.158 6.024 ( 0.000 0.000 -2.546) 2.546 6.112 ( 0.000 0.000 -1.985) 1.985 6.190 ( 0.000 0.000 -7.328) 7.328 6.389 ( 0.000 0.000 0.462) 0.462 6.414 ( 0.000 0.000 -0.643) 0.643 6.478 ( 0.000 0.000 0.590) 0.590 6.482 ( 0.000 0.000 1.949) 1.949 6.499 ( 0.000 0.000 -0.347) 0.347 6.557 ( 0.000 0.000 -0.560) 0.560 6.627 ( 0.000 0.000 2.273) 2.273 6.645 ( 0.000 0.000 5.643) 5.643 6.746 ( 0.000 0.000 0.076) 0.076 6.761 ( 0.000 0.000 -3.606) 3.606 6.823 ( 0.000 0.000 0.676) 0.676 6.861 ( 0.000 0.000 -0.847) 0.847 6.909 ( 0.000 0.000 0.356) 0.356 6.915 ( 0.000 0.000 5.821) 5.821 6.921 ( 0.000 0.000 -0.169) 0.169 7.038 ( 0.000 0.000 1.962) 1.962 7.068 ( 0.000 0.000 6.898) 6.898 7.098 ( 0.000 0.000 -0.744) 0.744 7.128 ( 0.000 0.000 -1.967) 1.967 7.188 ( 0.000 0.000 0.550) 0.550 7.200 ( 0.000 0.000 -0.110) 0.110 7.361 ( 0.000 0.000 0.856) 0.856 7.401 ( 0.000 0.000 -7.673) 7.673 7.526 ( 0.000 0.000 -6.482) 6.482 7.688 ( 0.000 0.000 9.896) 9.896 7.876 ( 0.000 0.000 2.975) 2.975 7.918 ( 0.000 0.000 1.090) 1.090 8.036 ( 0.000 0.000 -4.525) 4.525 8.446 ( 0.000 0.000 4.292) 4.292 8.654 ( 0.000 0.000 -2.991) 2.991 8.696 ( 0.000 0.000 -0.357) 0.357 8.853 ( 0.000 0.000 -8.439) 8.439 9.038 ( 0.000 0.000 4.169) 4.169 9.199 ( 0.000 0.000 -3.813) 3.813 9.346 ( 0.000 0.000 1.089) 1.089 9.358 ( 0.000 0.000 4.785) 4.785 9.667 ( 0.000 0.000 -1.454) 1.454 9.692 ( 0.000 0.000 7.077) 7.077 9.723 ( 0.000 0.000 -2.368) 2.368 10.037 ( 0.000 0.000 -6.748) 6.748 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 20.802 0.000 15.943) 26.209 0.798 ( 27.248 0.000 11.741) 29.670 1.309 ( 12.623 0.000 -10.252) 16.262 1.423 ( 28.731 0.000 33.726) 44.305 1.550 ( -0.571 0.000 -12.750) 12.763 1.735 ( -15.476 0.000 4.417) 16.094 1.846 ( -21.157 0.000 1.866) 21.239 1.919 ( -11.871 0.000 -0.646) 11.889 1.947 ( -17.845 0.000 -5.074) 18.553 2.154 ( 1.135 0.000 0.146) 1.145 2.385 ( 9.447 0.000 -5.435) 10.899 2.413 ( -1.158 0.000 0.392) 1.222 2.431 ( -0.165 0.000 0.179) 0.243 2.515 ( 7.191 0.000 1.747) 7.400 2.761 ( -4.923 0.000 4.696) 6.803 2.828 ( 5.474 0.000 0.205) 5.478 2.838 ( 4.946 0.000 -0.178) 4.949 2.958 ( 8.681 0.000 -15.027) 17.354 3.066 ( 4.699 0.000 5.599) 7.309 3.335 ( -8.582 0.000 10.860) 13.842 3.509 ( -1.625 0.000 2.468) 2.955 3.822 ( 2.863 0.000 1.914) 3.444 3.924 ( -0.121 0.000 -2.617) 2.620 3.929 ( -14.808 0.000 -11.183) 18.556 4.011 ( -1.266 0.000 1.451) 1.925 4.046 ( -12.898 0.000 -20.700) 24.389 4.051 ( -2.104 0.000 -0.572) 2.180 4.085 ( -8.575 0.000 -14.902) 17.193 4.752 ( 8.730 0.000 8.255) 12.015 4.852 ( 6.979 0.000 6.220) 9.349 4.939 ( 6.363 0.000 3.924) 7.476 5.098 ( 0.143 0.000 1.507) 1.514 5.274 ( 4.710 0.000 -3.483) 5.858 5.339 ( -1.599 0.000 5.134) 5.377 5.377 ( -4.273 0.000 10.275) 11.128 5.480 ( -3.361 0.000 3.853) 5.113 5.810 ( 2.493 0.000 1.882) 3.124 5.847 ( 6.579 0.000 -2.931) 7.202 5.930 ( 1.028 0.000 1.909) 2.168 5.990 ( 0.558 0.000 -0.855) 1.021 5.991 ( -1.507 0.000 2.061) 2.554 6.037 ( 1.182 0.000 -2.443) 2.714 6.099 ( -1.316 0.000 -2.142) 2.514 6.156 ( -4.874 0.000 -4.217) 6.445 6.392 ( 0.355 0.000 0.360) 0.506 6.411 ( -0.363 0.000 -0.420) 0.555 6.427 ( -0.664 0.000 4.324) 4.375 6.472 ( -0.200 0.000 -0.096) 0.222 6.481 ( 0.344 0.000 0.390) 0.520 6.496 ( -0.263 0.000 -0.256) 0.367 6.581 ( -1.021 0.000 2.348) 2.560 6.678 ( -3.468 0.000 -1.574) 3.808 6.767 ( 5.616 0.000 3.210) 6.468 6.789 ( 0.163 0.000 1.567) 1.575 6.835 ( 1.107 0.000 0.757) 1.341 6.865 ( 0.238 0.000 -0.329) 0.406 6.889 ( -1.363 0.000 5.287) 5.460 6.907 ( -0.114 0.000 0.244) 0.270 6.918 ( -0.316 0.000 -0.168) 0.358 7.048 ( 1.118 0.000 1.270) 1.693 7.074 ( 0.871 0.000 5.066) 5.140 7.114 ( -1.421 0.000 -1.414) 2.004 7.119 ( -0.322 0.000 3.003) 3.020 7.188 ( 0.112 0.000 0.345) 0.363 7.199 ( -0.148 0.000 -0.181) 0.234 7.216 ( -10.754 0.000 -3.553) 11.326 7.417 ( 3.017 0.000 -4.852) 5.713 7.566 ( -4.713 0.000 -10.420) 11.436 7.746 ( 4.372 0.000 5.777) 7.245 7.902 ( -0.438 0.000 2.999) 3.031 8.011 ( 2.021 0.000 -3.713) 4.228 8.016 ( 1.620 0.000 -3.969) 4.287 8.483 ( 3.621 0.000 3.494) 5.032 8.645 ( -1.483 0.000 -0.455) 1.552 8.718 ( 1.118 0.000 -2.642) 2.868 8.849 ( -2.078 0.000 -4.169) 4.658 9.055 ( 2.828 0.000 2.998) 4.121 9.098 ( 3.405 0.000 -0.564) 3.452 9.255 ( -4.495 0.000 0.671) 4.544 9.428 ( -2.270 0.000 -2.619) 3.466 9.601 ( -1.455 0.000 5.619) 5.804 9.679 ( -0.564 0.000 8.323) 8.342 10.009 ( 10.852 0.000 -11.869) 16.083 10.129 ( 5.295 0.000 -12.565) 13.635 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -25.190 0.000 6.936) 26.127 1.238 ( 25.190 0.000 6.936) 26.127 1.344 ( -26.503 0.000 4.922) 26.956 1.344 ( 26.503 0.000 4.922) 26.956 1.627 ( -15.764 0.000 -5.338) 16.643 1.627 ( 15.764 0.000 -5.338) 16.643 1.633 ( -10.522 0.000 -10.824) 15.096 1.633 ( 10.522 0.000 -10.824) 15.096 2.094 ( -24.512 0.000 13.263) 27.871 2.094 ( 24.512 0.000 13.263) 27.871 2.415 ( -1.069 0.000 0.850) 1.366 2.415 ( 1.069 0.000 0.850) 1.366 2.509 ( -14.874 0.000 6.018) 16.046 2.509 ( 14.874 0.000 6.018) 16.046 2.704 ( -5.324 0.000 9.358) 10.767 2.704 ( 5.324 0.000 9.358) 10.767 2.891 ( -0.288 0.000 -0.044) 0.291 2.891 ( 0.288 0.000 -0.044) 0.291 3.374 ( -8.144 0.000 -0.958) 8.200 3.374 ( 8.144 0.000 -0.958) 8.200 3.574 ( -11.415 0.000 -20.766) 23.696 3.574 ( 11.415 0.000 -20.766) 23.696 3.890 ( -3.393 0.000 0.416) 3.418 3.890 ( 3.393 0.000 0.416) 3.418 3.933 ( -3.302 0.000 -15.684) 16.028 3.933 ( 3.302 0.000 -15.684) 16.028 4.010 ( -1.520 0.000 -0.342) 1.558 4.010 ( 1.520 0.000 -0.342) 1.558 4.914 ( -7.052 0.000 11.117) 13.165 4.914 ( 7.052 0.000 11.117) 13.165 5.018 ( -6.864 0.000 9.240) 11.511 5.018 ( 6.864 0.000 9.240) 11.511 5.246 ( -0.869 0.000 4.217) 4.305 5.246 ( 0.869 0.000 4.217) 4.305 5.493 ( -4.578 0.000 -5.749) 7.349 5.493 ( 4.578 0.000 -5.749) 7.349 5.907 ( -3.610 0.000 -0.245) 3.619 5.907 ( 3.610 0.000 -0.245) 3.619 5.958 ( -1.727 0.000 2.013) 2.652 5.958 ( 1.727 0.000 2.013) 2.652 6.008 ( -5.972 0.000 0.961) 6.048 6.008 ( 5.972 0.000 0.961) 6.048 6.067 ( -1.755 0.000 -2.366) 2.945 6.067 ( 1.755 0.000 -2.366) 2.945 6.401 ( -0.531 0.000 0.026) 0.532 6.401 ( 0.531 0.000 0.026) 0.532 6.472 ( -1.735 0.000 2.608) 3.132 6.472 ( 1.735 0.000 2.608) 3.132 6.489 ( -0.425 0.000 0.015) 0.426 6.489 ( 0.425 0.000 0.015) 0.426 6.587 ( -3.136 0.000 -0.233) 3.145 6.587 ( 3.136 0.000 -0.233) 3.145 6.811 ( -1.885 0.000 1.893) 2.672 6.811 ( 1.885 0.000 1.893) 2.672 6.858 ( -1.025 0.000 0.649) 1.214 6.858 ( 1.025 0.000 0.649) 1.214 6.910 ( -0.440 0.000 -0.148) 0.464 6.910 ( 0.440 0.000 -0.148) 0.464 6.977 ( -11.510 0.000 -0.696) 11.531 6.977 ( 11.510 0.000 -0.696) 11.531 7.079 ( -1.893 0.000 -0.149) 1.899 7.079 ( 1.893 0.000 -0.149) 1.899 7.101 ( -1.378 0.000 4.280) 4.497 7.101 ( 1.378 0.000 4.280) 4.497 7.193 ( -0.385 0.000 -0.053) 0.389 7.193 ( 0.385 0.000 -0.053) 0.389 7.479 ( -3.617 0.000 -7.576) 8.395 7.479 ( 3.617 0.000 -7.576) 8.395 7.845 ( -4.922 0.000 4.897) 6.943 7.845 ( 4.922 0.000 4.897) 6.943 8.022 ( -1.379 0.000 -2.571) 2.918 8.022 ( 1.379 0.000 -2.571) 2.918 8.576 ( -5.153 0.000 0.906) 5.232 8.576 ( 5.153 0.000 0.906) 5.232 8.769 ( -4.356 0.000 -0.280) 4.365 8.769 ( 4.356 0.000 -0.280) 4.365 9.168 ( -4.727 0.000 -2.409) 5.305 9.168 ( 4.727 0.000 -2.409) 5.305 9.255 ( -11.531 0.000 -4.015) 12.210 9.255 ( 11.531 0.000 -4.015) 12.210 9.646 ( -2.938 0.000 9.973) 10.397 9.646 ( 2.938 0.000 9.973) 10.397 10.141 ( -3.551 0.000 -11.066) 11.621 10.141 ( 3.551 0.000 -11.066) 11.621 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.000 25.034 18.193) 30.947 0.915 ( 0.000 17.225 27.872) 32.765 1.450 ( 0.000 47.950 21.243) 52.445 1.581 ( 0.000 32.192 -10.689) 33.920 1.678 ( 0.000 7.534 -11.979) 14.151 1.953 ( 0.000 4.364 -2.143) 4.862 2.139 ( 0.000 4.729 -2.995) 5.598 2.167 ( 0.000 7.857 -2.872) 8.365 2.220 ( 0.000 2.399 0.988) 2.594 2.319 ( 0.000 12.069 -0.286) 12.073 2.328 ( 0.000 0.437 -1.326) 1.397 2.371 ( 0.000 6.164 4.358) 7.549 2.554 ( 0.000 11.664 2.068) 11.846 2.668 ( 0.000 3.917 -7.200) 8.196 2.677 ( 0.000 16.377 -2.021) 16.501 2.873 ( 0.000 10.759 -24.455) 26.717 2.954 ( 0.000 16.539 0.948) 16.566 3.002 ( 0.000 20.136 -3.593) 20.454 3.050 ( 0.000 2.003 24.263) 24.345 3.425 ( 0.000 0.871 11.095) 11.129 3.533 ( 0.000 -5.448 6.995) 8.866 3.845 ( 0.000 -4.332 -6.128) 7.504 4.000 ( 0.000 0.538 -14.134) 14.144 4.055 ( 0.000 2.315 -1.154) 2.586 4.100 ( 0.000 14.757 1.426) 14.825 4.139 ( 0.000 3.207 -14.130) 14.489 4.331 ( 0.000 12.991 -0.749) 13.012 4.362 ( 0.000 14.760 -1.492) 14.835 4.646 ( 0.000 1.060 0.003) 1.060 4.721 ( 0.000 0.269 5.803) 5.809 4.878 ( 0.000 1.569 -3.274) 3.631 4.944 ( 0.000 -6.090 -4.362) 7.492 5.225 ( 0.000 -3.257 1.205) 3.473 5.310 ( 0.000 -1.586 5.196) 5.433 5.375 ( 0.000 -5.027 6.650) 8.336 5.393 ( 0.000 -9.457 9.785) 13.608 5.741 ( 0.000 -5.768 -0.547) 5.794 5.741 ( 0.000 -4.876 4.628) 6.723 5.757 ( 0.000 -4.347 -0.027) 4.347 6.056 ( 0.000 3.963 0.985) 4.084 6.089 ( 0.000 -1.185 -5.179) 5.313 6.131 ( 0.000 -0.392 -2.465) 2.496 6.138 ( 0.000 15.088 1.536) 15.166 6.234 ( 0.000 6.847 -3.019) 7.483 6.411 ( 0.000 2.540 2.301) 3.427 6.438 ( 0.000 -0.275 0.255) 0.375 6.458 ( 0.000 2.583 -0.486) 2.628 6.470 ( 0.000 4.850 -1.602) 5.108 6.564 ( 0.000 -1.594 2.573) 3.027 6.565 ( 0.000 1.749 3.032) 3.500 6.596 ( 0.000 -0.364 0.901) 0.971 6.683 ( 0.000 -2.969 -2.304) 3.758 6.752 ( 0.000 3.273 2.478) 4.105 6.806 ( 0.000 5.239 -0.388) 5.253 6.815 ( 0.000 -0.035 2.399) 2.399 6.869 ( 0.000 -1.183 0.555) 1.307 6.900 ( 0.000 2.239 -0.303) 2.259 6.942 ( 0.000 5.315 -1.604) 5.552 6.985 ( 0.000 8.270 0.804) 8.309 6.988 ( 0.000 7.341 0.466) 7.356 7.071 ( 0.000 1.585 5.742) 5.956 7.200 ( 0.000 1.402 -0.853) 1.641 7.232 ( 0.000 7.124 2.821) 7.663 7.297 ( 0.000 8.242 1.299) 8.344 7.330 ( 0.000 11.348 6.398) 13.028 7.383 ( 0.000 4.616 -0.089) 4.616 7.419 ( 0.000 2.018 -6.591) 6.893 7.678 ( 0.000 -0.616 9.142) 9.162 7.788 ( 0.000 -1.063 -8.362) 8.430 7.906 ( 0.000 2.988 2.101) 3.653 7.991 ( 0.000 -3.084 -4.818) 5.720 8.010 ( 0.000 4.922 -6.473) 8.131 8.422 ( 0.000 -2.160 4.193) 4.717 8.602 ( 0.000 -5.017 -2.343) 5.537 8.715 ( 0.000 -1.500 -3.893) 4.172 8.808 ( 0.000 -4.229 -6.784) 7.994 9.005 ( 0.000 -4.557 4.190) 6.190 9.173 ( 0.000 -2.655 -4.224) 4.990 9.275 ( 0.000 -6.767 0.170) 6.770 9.282 ( 0.000 -7.319 3.573) 8.144 9.552 ( 0.000 -10.894 -0.174) 10.895 9.646 ( 0.000 -4.081 7.738) 8.748 9.794 ( 0.000 -6.882 -9.799) 11.974 10.037 ( 0.000 4.210 -14.253) 14.862 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 12.553 17.208 14.835) 25.957 1.159 ( 18.080 20.393 16.834) 32.033 1.602 ( -5.604 9.399 -6.050) 12.504 1.676 ( 7.059 24.300 -11.161) 27.657 1.726 ( 3.001 21.652 4.304) 22.279 1.782 ( 7.826 19.017 12.198) 23.910 1.923 ( -13.995 6.218 -2.357) 15.494 2.016 ( -16.656 10.343 4.036) 20.018 2.189 ( -1.842 12.232 -2.972) 12.722 2.248 ( -6.437 14.436 0.606) 15.817 2.379 ( 6.797 1.522 -5.575) 8.922 2.505 ( 6.864 1.623 1.031) 7.128 2.612 ( 2.727 15.831 -0.775) 16.083 2.633 ( 1.788 15.429 2.783) 15.780 2.748 ( -1.651 1.942 0.709) 2.646 2.950 ( 0.763 6.073 -1.955) 6.426 2.998 ( 4.195 12.470 -2.322) 13.360 3.047 ( 1.950 12.557 6.583) 14.312 3.120 ( 9.266 8.264 -4.284) 13.134 3.382 ( -4.258 5.626 8.948) 11.395 3.504 ( -1.039 -0.117 2.396) 2.615 3.716 ( -8.557 -3.473 -4.064) 10.089 3.920 ( -4.531 -1.732 -12.588) 13.490 4.009 ( -2.101 6.320 -2.169) 7.004 4.046 ( -3.523 3.547 -11.485) 12.526 4.127 ( -2.758 7.453 -6.466) 10.245 4.200 ( -10.619 11.451 -5.510) 16.561 4.229 ( -8.022 14.562 -6.125) 17.718 4.769 ( 8.899 1.807 8.295) 12.299 4.833 ( 5.685 -1.515 5.419) 7.999 4.944 ( 5.640 0.551 2.577) 6.226 5.049 ( 2.050 -3.192 4.878) 6.179 5.243 ( 2.858 -2.713 -1.724) 4.301 5.286 ( -1.469 -3.471 5.635) 6.779 5.322 ( -3.504 -3.512 5.610) 7.489 5.412 ( 4.889 -3.466 0.262) 5.999 5.734 ( 0.141 -5.282 1.289) 5.439 5.779 ( 5.138 -5.527 -2.443) 7.932 5.845 ( 3.739 -7.822 3.063) 9.195 6.017 ( -4.293 -0.469 -1.000) 4.433 6.092 ( -0.673 5.769 0.322) 5.817 6.108 ( -0.501 0.144 -1.521) 1.607 6.176 ( 2.562 11.446 -0.015) 11.730 6.263 ( 0.786 6.602 -4.133) 7.828 6.399 ( 0.563 3.429 1.313) 3.715 6.423 ( -0.575 1.036 -0.094) 1.189 6.459 ( -0.440 1.429 0.024) 1.495 6.469 ( -0.548 4.204 -0.675) 4.293 6.539 ( -0.161 2.254 1.504) 2.714 6.568 ( -1.101 3.432 1.364) 3.854 6.582 ( 0.200 0.796 3.501) 3.596 6.666 ( -2.514 -1.432 -1.379) 3.205 6.752 ( 0.790 2.296 1.704) 2.966 6.801 ( 1.207 3.187 1.084) 3.576 6.838 ( -1.781 -0.040 1.128) 2.108 6.865 ( 0.422 -2.292 0.246) 2.343 6.937 ( 1.536 1.739 0.042) 2.321 6.949 ( 0.626 5.240 -0.210) 5.282 6.981 ( -0.204 7.865 0.407) 7.878 6.988 ( 0.453 5.033 0.356) 5.065 7.102 ( 2.605 3.757 4.182) 6.196 7.181 ( -1.851 6.238 2.269) 6.891 7.223 ( 0.335 4.374 0.906) 4.480 7.284 ( -1.471 6.372 1.521) 6.714 7.308 ( -0.813 12.799 3.198) 13.218 7.369 ( -1.907 4.717 -1.299) 5.252 7.441 ( 2.121 2.703 -6.288) 7.165 7.647 ( -7.704 4.848 -4.575) 10.188 7.741 ( 2.780 -1.227 3.975) 5.004 7.909 ( -1.194 1.000 2.943) 3.329 7.983 ( -0.147 -2.886 -2.931) 4.116 8.028 ( 0.174 0.407 -4.368) 4.390 8.453 ( 3.113 -2.792 3.577) 5.503 8.608 ( -1.590 -4.891 -2.220) 5.601 8.714 ( 0.434 -1.276 -2.362) 2.720 8.806 ( -1.253 -4.266 -3.571) 5.703 9.015 ( 3.329 -4.537 2.761) 6.268 9.119 ( -0.899 1.152 -3.411) 3.711 9.195 ( -3.444 -5.428 -0.613) 6.457 9.334 ( -3.163 -9.221 -4.034) 10.550 9.511 ( 0.337 -8.495 6.961) 10.988 9.623 ( -1.676 -5.152 7.412) 9.181 9.903 ( 7.229 -11.020 -7.856) 15.343 10.063 ( 0.475 -4.503 -12.445) 13.243 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -19.384 8.288 6.834) 22.161 1.286 ( 19.384 8.288 6.834) 22.161 1.592 ( -19.554 14.911 8.455) 26.003 1.592 ( 19.554 14.911 8.455) 26.003 1.659 ( -6.467 8.342 -7.330) 12.851 1.659 ( 6.467 8.342 -7.330) 12.851 1.971 ( -13.667 25.475 -6.775) 29.693 1.971 ( 13.667 25.475 -6.775) 29.693 2.204 ( -13.841 11.272 3.273) 18.148 2.204 ( 13.841 11.272 3.273) 18.148 2.541 ( -12.122 5.171 2.852) 13.484 2.541 ( 12.122 5.171 2.852) 13.484 2.628 ( -2.953 14.751 5.523) 16.026 2.628 ( 2.953 14.751 5.523) 16.026 2.737 ( -7.588 8.333 8.147) 13.907 2.737 ( 7.588 8.333 8.147) 13.907 3.053 ( -1.300 13.766 0.753) 13.848 3.053 ( 1.300 13.766 0.753) 13.848 3.371 ( -6.807 0.139 0.729) 6.848 3.371 ( 6.807 0.139 0.729) 6.848 3.529 ( -7.841 -1.358 -13.537) 15.703 3.529 ( 7.841 -1.358 -13.537) 15.703 3.911 ( -5.641 2.152 -11.741) 13.203 3.911 ( 5.641 2.152 -11.741) 13.203 4.064 ( -3.947 10.001 -5.508) 12.080 4.064 ( 3.947 10.001 -5.508) 12.080 4.106 ( -1.303 10.329 -4.230) 11.238 4.106 ( 1.303 10.329 -4.230) 11.238 4.927 ( -5.293 1.265 10.093) 11.467 4.927 ( 5.293 1.265 10.093) 11.467 4.978 ( -4.835 -2.918 10.281) 11.730 4.978 ( 4.835 -2.918 10.281) 11.730 5.214 ( -2.008 -1.923 2.144) 3.511 5.214 ( 2.008 -1.923 2.144) 3.511 5.451 ( -5.207 -3.409 -6.360) 8.898 5.451 ( 5.207 -3.409 -6.360) 8.898 5.820 ( -5.255 -6.138 0.319) 8.086 5.820 ( 5.255 -6.138 0.319) 8.086 5.889 ( -3.839 -5.908 0.787) 7.089 5.889 ( 3.839 -5.908 0.787) 7.089 6.099 ( -0.894 4.870 1.505) 5.175 6.099 ( 0.894 4.870 1.505) 5.175 6.228 ( -2.825 10.057 -1.455) 10.548 6.228 ( 2.825 10.057 -1.455) 10.548 6.429 ( -0.302 1.383 0.272) 1.442 6.429 ( 0.302 1.383 0.272) 1.442 6.448 ( -1.130 2.284 -0.602) 2.618 6.448 ( 1.130 2.284 -0.602) 2.618 6.560 ( -0.825 3.903 2.050) 4.485 6.560 ( 0.825 3.903 2.050) 4.485 6.596 ( -2.782 1.563 0.733) 3.274 6.596 ( 2.782 1.563 0.733) 3.274 6.787 ( -2.555 0.191 -0.405) 2.594 6.787 ( 2.555 0.191 -0.405) 2.594 6.843 ( -2.100 -0.183 1.473) 2.572 6.843 ( 2.100 -0.183 1.473) 2.572 6.952 ( -0.302 3.895 1.351) 4.134 6.952 ( 0.302 3.895 1.351) 4.134 6.986 ( -0.579 5.813 -0.635) 5.877 6.986 ( 0.579 5.813 -0.635) 5.877 7.151 ( -1.945 6.524 3.239) 7.539 7.151 ( 1.945 6.524 3.239) 7.539 7.243 ( -1.895 4.948 1.215) 5.436 7.243 ( 1.895 4.948 1.215) 5.436 7.328 ( -2.086 9.360 -0.239) 9.593 7.328 ( 2.086 9.360 -0.239) 9.593 7.502 ( -5.093 4.645 -7.198) 9.966 7.502 ( 5.093 4.645 -7.198) 9.966 7.839 ( -5.420 -0.460 4.867) 7.299 7.839 ( 5.420 -0.460 4.867) 7.299 8.003 ( -1.877 -1.777 -2.227) 3.411 8.003 ( 1.877 -1.777 -2.227) 3.411 8.535 ( -4.821 -3.922 1.198) 6.329 8.535 ( 4.821 -3.922 1.198) 6.329 8.749 ( -3.133 -2.202 -0.444) 3.855 8.749 ( 3.133 -2.202 -0.444) 3.855 9.139 ( -2.771 -2.762 -3.232) 5.075 9.139 ( 2.771 -2.762 -3.232) 5.075 9.175 ( -9.735 -7.475 -3.537) 12.773 9.175 ( 9.735 -7.475 -3.537) 12.773 9.572 ( -3.581 -6.943 8.652) 11.657 9.572 ( 3.581 -6.943 8.652) 11.657 10.022 ( -4.496 -10.627 -8.867) 14.552 10.022 ( 4.496 -10.627 -8.867) 14.552 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.000 18.518 22.599) 29.217 1.431 ( 0.000 28.882 8.929) 30.231 1.845 ( 0.000 8.143 0.643) 8.168 2.097 ( 0.000 14.006 -14.682) 20.291 2.111 ( 0.000 11.786 -8.073) 14.286 2.212 ( 0.000 3.709 -4.606) 5.914 2.274 ( 0.000 6.143 -1.635) 6.357 2.377 ( 0.000 8.601 -3.133) 9.153 2.428 ( 0.000 8.347 0.887) 8.394 2.477 ( 0.000 44.579 5.647) 44.936 2.488 ( 0.000 17.641 1.492) 17.704 2.691 ( 0.000 5.749 -4.279) 7.166 2.729 ( 0.000 19.234 5.599) 20.033 2.878 ( 0.000 16.021 1.024) 16.054 2.948 ( 0.000 8.189 10.361) 13.207 3.155 ( 0.000 11.729 0.922) 11.765 3.201 ( 0.000 16.334 7.448) 17.952 3.300 ( 0.000 7.378 0.878) 7.430 3.365 ( 0.000 20.885 0.630) 20.895 3.526 ( 0.000 7.574 -5.075) 9.117 3.696 ( 0.000 24.666 5.121) 25.192 3.801 ( 0.000 -0.370 -8.414) 8.422 4.003 ( 0.000 2.452 -21.448) 21.588 4.105 ( 0.000 4.460 -7.490) 8.717 4.280 ( 0.000 9.815 -2.628) 10.161 4.442 ( 0.000 17.577 -2.718) 17.786 4.660 ( 0.000 18.378 5.043) 19.057 4.672 ( 0.000 1.715 0.219) 1.728 4.689 ( 0.000 13.558 -0.517) 13.568 4.775 ( 0.000 9.447 4.070) 10.287 4.862 ( 0.000 0.218 0.384) 0.441 4.945 ( 0.000 5.334 -4.193) 6.785 5.192 ( 0.000 0.273 2.255) 2.272 5.251 ( 0.000 -3.421 6.031) 6.933 5.274 ( 0.000 -4.255 4.535) 6.218 5.337 ( 0.000 0.846 2.485) 2.625 5.617 ( 0.000 -6.518 0.785) 6.566 5.617 ( 0.000 -7.262 4.072) 8.325 5.650 ( 0.000 -6.064 -0.131) 6.065 5.968 ( 0.000 -9.265 -6.247) 11.174 6.066 ( 0.000 -2.245 -0.169) 2.252 6.122 ( 0.000 -0.852 -3.107) 3.221 6.322 ( 0.000 -1.546 2.506) 2.945 6.329 ( 0.000 0.933 1.083) 1.430 6.459 ( 0.000 -0.374 5.866) 5.878 6.491 ( 0.000 2.596 0.414) 2.629 6.542 ( 0.000 -3.812 -0.875) 3.912 6.548 ( 0.000 6.142 0.086) 6.143 6.571 ( 0.000 8.864 1.724) 9.031 6.625 ( 0.000 1.809 1.413) 2.296 6.649 ( 0.000 6.171 -0.536) 6.194 6.659 ( 0.000 9.402 -0.997) 9.455 6.856 ( 0.000 5.222 -0.073) 5.222 6.875 ( 0.000 2.360 -1.627) 2.867 6.895 ( 0.000 -0.840 0.890) 1.224 6.914 ( 0.000 7.781 0.414) 7.792 6.930 ( 0.000 5.235 -0.316) 5.245 7.014 ( 0.000 2.449 -3.679) 4.420 7.029 ( 0.000 -0.850 3.731) 3.826 7.160 ( 0.000 3.059 -1.435) 3.379 7.181 ( 0.000 1.792 3.011) 3.504 7.278 ( 0.000 13.101 -1.467) 13.183 7.397 ( 0.000 7.440 -0.107) 7.441 7.438 ( 0.000 2.282 -0.622) 2.365 7.465 ( 0.000 6.145 2.412) 6.602 7.507 ( 0.000 7.860 0.121) 7.861 7.604 ( 0.000 11.134 3.011) 11.534 7.687 ( 0.000 2.233 5.044) 5.516 7.732 ( 0.000 -0.255 -1.638) 1.657 7.900 ( 0.000 -4.504 -2.437) 5.121 7.974 ( 0.000 2.972 0.570) 3.026 8.031 ( 0.000 -1.393 -2.635) 2.980 8.384 ( 0.000 -0.985 3.437) 3.575 8.473 ( 0.000 -7.225 -0.108) 7.226 8.628 ( 0.000 -6.213 -1.050) 6.301 8.698 ( 0.000 -6.354 -3.283) 7.152 8.861 ( 0.000 -9.130 3.230) 9.684 9.069 ( 0.000 -9.230 -6.029) 11.025 9.088 ( 0.000 -11.652 -1.681) 11.772 9.103 ( 0.000 -9.791 -1.807) 9.956 9.300 ( 0.000 -11.211 3.721) 11.812 9.502 ( 0.000 -18.500 -4.467) 19.032 9.559 ( 0.000 -4.089 10.303) 11.085 10.081 ( 0.000 -1.244 -13.791) 13.847 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 7.292 19.552 15.568) 26.034 1.561 ( 11.682 21.918 10.985) 27.157 1.765 ( -8.064 8.298 3.661) 12.137 1.934 ( -7.574 13.877 -8.586) 17.990 2.041 ( -10.546 11.047 -3.430) 15.653 2.160 ( -11.137 6.274 0.575) 12.796 2.282 ( 8.756 16.706 -12.054) 22.384 2.321 ( -0.535 10.012 -3.132) 10.505 2.459 ( -6.663 8.304 2.256) 10.883 2.561 ( 3.924 12.994 -0.114) 13.574 2.601 ( 7.811 14.525 2.062) 16.621 2.663 ( 11.179 33.542 6.780) 36.000 2.827 ( -0.212 10.948 -3.995) 11.656 2.934 ( 4.578 14.732 2.187) 15.581 3.010 ( 6.869 17.856 -0.699) 19.144 3.117 ( -2.013 12.525 8.809) 15.445 3.243 ( 4.194 10.313 8.028) 13.726 3.330 ( 0.791 14.596 1.043) 14.654 3.385 ( 1.347 12.000 -0.658) 12.093 3.523 ( 0.485 5.922 -4.916) 7.712 3.639 ( -6.565 17.180 1.726) 18.472 3.770 ( -6.152 7.726 -4.999) 11.069 3.959 ( -1.295 7.800 -17.091) 18.832 4.073 ( -2.579 5.352 -10.917) 12.429 4.250 ( -0.724 11.731 -2.780) 12.078 4.338 ( -4.813 14.158 -1.725) 15.053 4.473 ( -10.674 16.211 -3.315) 19.690 4.561 ( -8.204 16.445 -6.014) 19.337 4.794 ( 6.227 0.704 8.222) 10.338 4.857 ( 8.284 6.286 6.200) 12.107 4.968 ( 1.506 2.726 0.825) 3.222 5.041 ( 2.006 2.517 8.264) 8.868 5.204 ( 0.240 -0.862 0.721) 1.149 5.232 ( 3.045 -1.996 -1.294) 3.864 5.279 ( -1.356 -0.536 3.289) 3.598 5.362 ( 4.397 -1.510 -0.672) 4.698 5.617 ( -1.044 -6.365 1.041) 6.534 5.642 ( 3.112 -7.719 -1.039) 8.387 5.684 ( 3.213 -8.244 3.793) 9.627 5.909 ( -6.309 -9.193 -4.086) 11.875 6.075 ( 1.085 -2.039 -0.194) 2.318 6.120 ( -0.190 -0.985 -2.390) 2.592 6.330 ( 0.647 -2.346 1.606) 2.916 6.340 ( 0.640 0.127 1.138) 1.312 6.454 ( -0.533 0.728 3.509) 3.623 6.481 ( -1.094 2.511 2.501) 3.709 6.529 ( 1.148 2.853 -0.147) 3.078 6.573 ( 0.151 2.645 -0.789) 2.764 6.577 ( 0.801 6.522 1.992) 6.866 6.626 ( -0.294 3.269 1.364) 3.555 6.655 ( 0.305 8.672 -0.710) 8.707 6.662 ( 0.503 4.461 -0.331) 4.501 6.849 ( 0.201 4.791 -0.739) 4.852 6.863 ( -1.324 1.349 -0.045) 1.891 6.904 ( 1.287 5.709 -1.442) 6.027 6.918 ( -0.033 5.922 0.476) 5.941 6.974 ( 1.825 3.468 1.850) 4.334 7.002 ( 1.192 1.545 -0.116) 1.955 7.080 ( 3.405 1.985 -0.458) 3.968 7.149 ( -1.137 6.628 -0.150) 6.727 7.212 ( 2.701 -1.810 1.098) 3.432 7.281 ( 0.376 9.196 -1.304) 9.296 7.367 ( -1.972 8.334 -0.173) 8.566 7.404 ( -2.875 5.800 1.217) 6.587 7.452 ( -0.974 4.821 -0.084) 4.919 7.510 ( -2.159 7.882 -1.169) 8.255 7.586 ( 0.561 9.717 3.466) 10.332 7.688 ( -1.465 -0.615 1.192) 1.986 7.758 ( 3.814 5.271 1.843) 6.762 7.911 ( 1.213 -3.745 -1.759) 4.312 7.949 ( -2.764 2.679 0.723) 3.917 8.007 ( -2.293 -2.063 -1.830) 3.586 8.394 ( 1.264 -2.427 3.229) 4.232 8.474 ( -0.703 -7.577 0.100) 7.610 8.637 ( 0.914 -6.199 -0.950) 6.337 8.688 ( -0.934 -7.145 -2.242) 7.546 8.877 ( 2.327 -8.911 2.259) 9.483 9.050 ( -2.675 -12.950 -6.087) 14.557 9.079 ( 0.436 -5.390 -2.048) 5.783 9.120 ( -0.335 -6.625 -3.522) 7.510 9.307 ( 2.540 -10.422 6.047) 12.314 9.482 ( -3.057 -9.927 3.743) 11.041 9.623 ( 6.611 -13.670 0.135) 15.185 9.981 ( -8.966 -4.231 -10.721) 14.603 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -12.919 14.364 8.612) 21.152 1.530 ( 12.919 14.364 8.612) 21.152 1.857 ( -15.203 12.916 7.172) 21.199 1.857 ( 15.203 12.916 7.172) 21.199 1.893 ( -4.152 14.619 -4.729) 15.916 1.893 ( 4.152 14.619 -4.729) 15.916 2.368 ( -4.363 7.155 -2.066) 8.631 2.368 ( 4.363 7.155 -2.066) 8.631 2.474 ( -9.380 15.093 -7.864) 19.433 2.474 ( 9.380 15.093 -7.864) 19.433 2.720 ( -5.368 13.547 3.134) 14.905 2.720 ( 5.368 13.547 3.134) 14.905 2.969 ( -12.208 20.904 4.998) 24.718 2.969 ( 12.208 20.904 4.998) 24.718 3.085 ( -4.513 20.625 0.375) 21.116 3.085 ( 4.513 20.625 0.375) 21.116 3.304 ( -4.180 6.795 3.548) 8.731 3.304 ( 4.180 6.795 3.548) 8.731 3.458 ( -9.244 12.916 0.306) 15.886 3.458 ( 9.244 12.916 0.306) 15.886 3.603 ( -6.762 8.637 -3.375) 11.477 3.603 ( 6.762 8.637 -3.375) 11.477 4.011 ( -4.120 8.465 -13.272) 16.272 4.011 ( 4.120 8.465 -13.272) 16.272 4.278 ( -2.342 12.064 -2.789) 12.602 4.278 ( 2.342 12.064 -2.789) 12.602 4.403 ( -5.276 17.989 -6.959) 19.996 4.403 ( 5.276 17.989 -6.959) 19.996 4.927 ( -5.931 0.037 8.136) 10.069 4.927 ( 5.931 0.037 8.136) 10.069 4.990 ( -4.868 4.178 10.242) 12.085 4.990 ( 4.868 4.178 10.242) 12.085 5.198 ( -3.190 0.565 0.205) 3.246 5.198 ( 3.190 0.565 0.205) 3.246 5.380 ( -5.036 -3.525 -5.714) 8.392 5.380 ( 5.036 -3.525 -5.714) 8.392 5.671 ( -2.556 -8.634 0.673) 9.030 5.671 ( 2.556 -8.634 0.673) 9.030 5.752 ( -6.763 -7.632 0.496) 10.209 5.752 ( 6.763 -7.632 0.496) 10.209 6.104 ( -1.490 -1.713 -0.491) 2.322 6.104 ( 1.490 -1.713 -0.491) 2.322 6.342 ( -0.418 -1.936 0.464) 2.034 6.342 ( 0.418 -1.936 0.464) 2.034 6.458 ( -1.022 2.130 2.900) 3.740 6.458 ( 1.022 2.130 2.900) 3.740 6.556 ( -1.243 5.270 0.148) 5.417 6.556 ( 1.243 5.270 0.148) 5.417 6.607 ( -1.449 3.076 1.443) 3.693 6.607 ( 1.449 3.076 1.443) 3.693 6.664 ( -0.359 6.075 -0.432) 6.101 6.664 ( 0.359 6.075 -0.432) 6.101 6.853 ( -0.049 3.437 -0.256) 3.447 6.853 ( 0.049 3.437 -0.256) 3.447 6.914 ( -0.149 5.951 -0.678) 5.992 6.914 ( 0.149 5.951 -0.678) 5.992 7.009 ( -1.291 3.412 1.574) 3.974 7.009 ( 1.291 3.412 1.574) 3.974 7.128 ( -1.261 5.843 -0.680) 6.016 7.128 ( 1.261 5.843 -0.680) 6.016 7.269 ( -2.641 -2.735 -0.669) 3.860 7.269 ( 2.641 -2.735 -0.669) 3.860 7.359 ( -1.422 10.972 0.654) 11.083 7.359 ( 1.422 10.972 0.654) 11.083 7.448 ( -1.698 8.013 -0.296) 8.196 7.448 ( 1.698 8.013 -0.296) 8.196 7.636 ( -3.287 4.691 0.847) 5.790 7.636 ( 3.287 4.691 0.847) 5.790 7.859 ( -5.596 3.418 1.673) 6.768 7.859 ( 5.596 3.418 1.673) 6.768 7.955 ( -2.681 -2.923 -1.192) 4.141 7.955 ( 2.681 -2.923 -1.192) 4.141 8.436 ( -2.674 -5.342 2.030) 6.309 8.436 ( 2.674 -5.342 2.030) 6.309 8.663 ( -1.518 -6.816 -1.117) 7.071 8.663 ( 1.518 -6.816 -1.117) 7.071 8.961 ( -5.519 -12.339 -1.620) 13.614 8.961 ( 5.519 -12.339 -1.620) 13.614 9.099 ( -1.313 -1.797 -3.854) 4.450 9.099 ( 1.313 -1.797 -3.854) 4.450 9.395 ( -5.283 -10.123 5.815) 12.814 9.395 ( 5.283 -10.123 5.815) 12.814 9.788 ( -9.816 -11.337 -5.603) 16.009 9.788 ( 9.816 -11.337 -5.603) 16.009 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 0.000 18.366 13.191) 22.612 1.976 ( 0.000 24.732 3.363) 24.960 1.993 ( 0.000 6.861 6.131) 9.201 2.241 ( 0.000 2.819 -12.001) 12.328 2.286 ( 0.000 5.353 -1.401) 5.534 2.379 ( 0.000 13.679 -8.053) 15.874 2.435 ( 0.000 10.403 0.370) 10.410 2.610 ( 0.000 10.921 -0.594) 10.937 2.621 ( 0.000 13.375 -7.988) 15.579 2.701 ( 0.000 9.113 -4.222) 10.044 2.872 ( 0.000 8.003 6.156) 10.096 2.970 ( 0.000 6.109 6.999) 9.290 2.995 ( 0.000 9.757 4.740) 10.847 3.201 ( 0.000 6.804 12.319) 14.073 3.294 ( 0.000 11.821 0.652) 11.839 3.426 ( 0.000 32.902 7.103) 33.660 3.466 ( 0.000 8.495 -1.273) 8.590 3.559 ( 0.000 17.181 -5.383) 18.005 3.710 ( 0.000 12.833 0.076) 12.833 3.745 ( 0.000 9.887 -4.532) 10.876 3.827 ( 0.000 4.432 -11.600) 12.418 4.042 ( 0.000 10.689 -15.836) 19.106 4.223 ( 0.000 15.727 -7.363) 17.365 4.238 ( 0.000 7.229 1.189) 7.326 4.505 ( 0.000 12.290 0.037) 12.290 4.614 ( 0.000 0.908 7.019) 7.077 4.847 ( 0.000 7.688 4.292) 8.805 4.853 ( 0.000 3.904 8.778) 9.607 4.930 ( 0.000 18.792 -5.775) 19.659 5.057 ( 0.000 4.161 -2.608) 4.911 5.113 ( 0.000 22.301 -1.431) 22.347 5.121 ( 0.000 15.118 -2.486) 15.321 5.207 ( 0.000 0.283 2.417) 2.434 5.208 ( 0.000 0.209 2.044) 2.055 5.267 ( 0.000 7.424 2.133) 7.725 5.394 ( 0.000 3.942 2.518) 4.677 5.469 ( 0.000 -6.653 1.021) 6.731 5.519 ( 0.000 -0.284 1.504) 1.531 5.538 ( 0.000 -2.809 0.999) 2.981 5.716 ( 0.000 -15.846 -4.938) 16.597 6.017 ( 0.000 -1.649 0.568) 1.744 6.111 ( 0.000 -0.237 -4.007) 4.014 6.227 ( 0.000 -4.923 3.247) 5.897 6.302 ( 0.000 -3.084 -0.460) 3.118 6.421 ( 0.000 -1.403 6.379) 6.532 6.469 ( 0.000 -2.289 5.024) 5.521 6.500 ( 0.000 -0.462 0.262) 0.531 6.622 ( 0.000 -0.407 -1.330) 1.391 6.721 ( 0.000 7.294 2.399) 7.678 6.756 ( 0.000 6.939 0.773) 6.982 6.761 ( 0.000 1.226 -0.685) 1.404 6.835 ( 0.000 8.000 -2.834) 8.487 6.870 ( 0.000 -1.345 1.885) 2.316 6.926 ( 0.000 2.003 -2.487) 3.193 6.961 ( 0.000 4.881 1.678) 5.161 6.982 ( 0.000 0.592 -0.302) 0.665 6.994 ( 0.000 0.488 -0.746) 0.891 7.077 ( 0.000 3.617 -0.078) 3.618 7.107 ( 0.000 8.029 -1.297) 8.133 7.130 ( 0.000 0.008 -4.939) 4.939 7.268 ( 0.000 2.535 2.867) 3.827 7.397 ( 0.000 0.749 -2.807) 2.905 7.456 ( 0.000 -1.490 -0.222) 1.506 7.464 ( 0.000 1.142 -0.308) 1.183 7.600 ( 0.000 8.218 3.103) 8.784 7.663 ( 0.000 5.282 0.654) 5.322 7.687 ( 0.000 -0.016 3.905) 3.905 7.742 ( 0.000 -3.710 0.013) 3.710 7.826 ( 0.000 7.651 -0.166) 7.653 7.909 ( 0.000 6.347 -1.339) 6.487 8.003 ( 0.000 -0.178 0.777) 0.797 8.012 ( 0.000 0.615 -0.027) 0.616 8.337 ( 0.000 -6.128 2.022) 6.453 8.359 ( 0.000 -3.864 1.100) 4.018 8.530 ( 0.000 -1.517 1.072) 1.857 8.576 ( 0.000 -5.310 -0.593) 5.343 8.672 ( 0.000 -9.124 0.595) 9.143 8.761 ( 0.000 -17.041 -4.256) 17.565 8.902 ( 0.000 -10.151 -3.747) 10.820 8.915 ( 0.000 -6.255 -3.352) 7.097 9.148 ( 0.000 -15.122 0.318) 15.126 9.156 ( 0.000 -4.939 -1.516) 5.167 9.482 ( 0.000 -4.208 12.649) 13.330 9.991 ( 0.000 -7.658 -10.021) 12.612 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 5.016 16.816 11.906) 21.206 1.937 ( -5.360 8.652 6.391) 12.018 2.012 ( 3.781 21.723 3.103) 22.267 2.190 ( -2.644 8.733 -6.527) 11.219 2.244 ( -3.503 8.787 -2.397) 9.759 2.336 ( -8.063 12.623 0.900) 15.005 2.466 ( 5.230 8.624 -7.875) 12.796 2.511 ( -2.417 10.769 -5.755) 12.448 2.662 ( -6.399 10.302 4.207) 12.837 2.752 ( 2.991 8.675 -2.762) 9.582 2.803 ( 4.962 9.638 0.181) 10.842 2.999 ( 3.705 5.539 -4.181) 7.867 3.185 ( 7.889 12.593 6.587) 16.255 3.226 ( -2.777 4.928 7.374) 9.294 3.341 ( 11.826 11.964 3.483) 17.179 3.404 ( -2.913 14.464 2.959) 15.049 3.495 ( -1.726 17.171 0.434) 17.263 3.589 ( 4.337 13.106 -0.570) 13.816 3.652 ( -0.722 18.804 2.495) 18.982 3.731 ( -2.253 11.951 -4.412) 12.937 3.841 ( -0.075 5.715 -10.001) 11.519 3.992 ( -5.355 11.255 -8.599) 15.142 4.198 ( -0.933 12.315 -7.989) 14.708 4.261 ( 0.226 10.746 -7.294) 12.990 4.489 ( -0.272 11.911 0.424) 11.921 4.580 ( -3.358 7.142 5.153) 9.426 4.795 ( -2.595 9.901 4.784) 11.298 4.801 ( -4.813 9.646 3.524) 11.342 4.943 ( 1.739 14.095 -1.334) 14.264 5.062 ( -0.588 6.914 1.618) 7.125 5.118 ( 1.343 12.357 0.547) 12.442 5.150 ( -1.855 13.547 1.910) 13.806 5.191 ( 0.789 0.359 0.498) 0.999 5.236 ( 4.640 4.193 -3.419) 7.128 5.311 ( 1.954 3.114 2.329) 4.352 5.371 ( -1.817 4.052 0.666) 4.490 5.479 ( 0.972 -6.723 0.146) 6.795 5.515 ( -1.262 -2.906 0.783) 3.263 5.552 ( 2.120 -2.711 1.553) 3.776 5.677 ( -3.565 -13.470 -3.508) 14.369 6.042 ( 2.082 -0.928 0.213) 2.290 6.105 ( -0.641 -0.234 -2.528) 2.618 6.233 ( 0.834 -4.932 1.545) 5.235 6.291 ( -1.179 -3.793 -0.842) 4.060 6.431 ( 0.901 -1.403 6.353) 6.568 6.462 ( -0.548 -1.681 5.618) 5.889 6.525 ( 2.322 -0.881 0.211) 2.492 6.612 ( -1.064 -0.752 -1.077) 1.690 6.723 ( 0.225 6.235 2.088) 6.579 6.746 ( -0.605 5.800 0.974) 5.913 6.775 ( 0.987 3.483 -0.233) 3.627 6.820 ( -1.235 6.538 -1.820) 6.898 6.873 ( 0.842 1.060 1.455) 1.987 6.931 ( 0.595 4.376 -1.194) 4.575 6.976 ( -0.526 0.279 -0.519) 0.790 7.006 ( 2.849 2.955 -2.492) 4.802 7.031 ( 3.598 1.422 0.568) 3.911 7.085 ( 0.352 4.907 0.010) 4.920 7.111 ( 0.906 3.155 -1.445) 3.586 7.142 ( 0.400 -1.962 -3.438) 3.979 7.263 ( -0.210 3.355 1.914) 3.868 7.347 ( -4.110 2.090 -2.298) 5.151 7.431 ( -1.830 -2.411 1.213) 3.261 7.447 ( -1.739 -0.657 0.439) 1.910 7.621 ( 1.840 7.723 1.934) 8.171 7.667 ( 0.178 6.668 0.239) 6.674 7.713 ( 2.001 3.739 4.457) 6.152 7.754 ( 0.532 0.346 1.879) 1.983 7.841 ( 1.891 5.367 -1.162) 5.807 7.888 ( -1.112 1.601 -2.373) 3.072 7.967 ( -2.800 0.355 0.746) 2.919 8.001 ( -1.954 1.074 -1.479) 2.676 8.338 ( 0.299 -5.692 2.116) 6.080 8.371 ( 0.266 -0.558 0.939) 1.124 8.482 ( -2.163 -8.355 0.004) 8.631 8.546 ( -2.690 -6.449 -1.507) 7.148 8.685 ( 1.167 -9.706 0.374) 9.783 8.743 ( -1.283 -14.230 -3.030) 14.605 8.984 ( 6.951 -7.094 -1.785) 10.091 8.999 ( 5.242 -4.038 -1.396) 6.762 9.145 ( -0.754 -6.165 -0.007) 6.210 9.215 ( 5.718 -13.142 -1.693) 14.432 9.447 ( -1.481 -6.134 9.642) 11.523 9.870 ( -11.577 -7.388 -8.538) 16.172 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( -7.158 12.946 8.800) 17.212 1.808 ( 7.158 12.946 8.800) 17.212 2.122 ( -6.642 12.853 0.738) 14.486 2.122 ( 6.642 12.853 0.738) 14.486 2.207 ( -2.471 15.531 -1.156) 15.769 2.207 ( 2.471 15.531 -1.156) 15.769 2.503 ( -0.829 8.929 -4.305) 9.947 2.503 ( 0.829 8.929 -4.305) 9.947 2.674 ( -5.657 8.156 -0.264) 9.930 2.674 ( 5.657 8.156 -0.264) 9.930 2.964 ( -8.064 8.459 -6.670) 13.456 2.964 ( 8.064 8.459 -6.670) 13.456 3.280 ( -4.657 4.738 4.681) 8.128 3.280 ( 4.657 4.738 4.681) 8.128 3.353 ( -4.552 14.373 4.948) 15.868 3.353 ( 4.552 14.373 4.948) 15.868 3.574 ( -8.899 14.147 0.443) 16.719 3.574 ( 8.899 14.147 0.443) 16.719 3.724 ( -7.333 10.955 -1.247) 13.242 3.724 ( 7.333 10.955 -1.247) 13.242 3.848 ( -7.904 15.802 -3.382) 17.989 3.848 ( 7.904 15.802 -3.382) 17.989 4.221 ( -2.981 10.433 -11.478) 15.795 4.221 ( 2.981 10.433 -11.478) 15.795 4.518 ( -2.613 11.435 2.234) 11.940 4.518 ( 2.613 11.435 2.234) 11.940 4.754 ( -0.654 12.562 2.113) 12.755 4.754 ( 0.654 12.562 2.113) 12.755 5.008 ( -4.221 8.753 2.989) 10.167 5.008 ( 4.221 8.753 2.989) 10.167 5.120 ( -1.083 7.756 1.867) 8.051 5.120 ( 1.083 7.756 1.867) 8.051 5.268 ( -4.448 8.911 0.321) 9.965 5.268 ( 4.448 8.911 0.321) 9.965 5.328 ( -3.287 -0.318 -2.062) 3.893 5.328 ( 3.287 -0.318 -2.062) 3.893 5.503 ( -0.895 -6.740 0.959) 6.866 5.503 ( 0.895 -6.740 0.959) 6.866 5.600 ( -3.457 -6.758 -1.022) 7.660 5.600 ( 3.457 -6.758 -1.022) 7.660 6.082 ( -1.741 -0.300 -0.512) 1.839 6.082 ( 1.741 -0.300 -0.512) 1.839 6.260 ( -1.733 -4.560 -0.648) 4.921 6.260 ( 1.733 -4.560 -0.648) 4.921 6.449 ( -0.826 -1.434 6.284) 6.499 6.449 ( 0.826 -1.434 6.284) 6.499 6.576 ( -2.532 -1.177 -0.383) 2.819 6.576 ( 2.532 -1.177 -0.383) 2.819 6.733 ( -0.730 5.941 1.779) 6.244 6.733 ( 0.730 5.941 1.779) 6.244 6.796 ( -1.142 4.493 -0.701) 4.689 6.796 ( 1.142 4.493 -0.701) 4.689 6.907 ( -2.302 4.104 0.506) 4.733 6.907 ( 2.302 4.104 0.506) 4.733 7.008 ( -2.425 2.599 -2.456) 4.321 7.008 ( 2.425 2.599 -2.456) 4.321 7.089 ( -1.306 2.895 0.593) 3.231 7.089 ( 1.306 2.895 0.593) 3.231 7.132 ( -1.299 -3.110 -3.086) 4.570 7.132 ( 1.299 -3.110 -3.086) 4.570 7.277 ( -2.208 4.042 0.424) 4.626 7.277 ( 2.208 4.042 0.424) 4.626 7.416 ( -0.716 -2.287 1.403) 2.777 7.416 ( 0.716 -2.287 1.403) 2.777 7.656 ( -1.418 6.851 0.690) 7.031 7.656 ( 1.418 6.851 0.690) 7.031 7.746 ( -1.242 7.725 3.857) 8.723 7.746 ( 1.242 7.725 3.857) 8.723 7.881 ( -1.560 -2.339 -0.636) 2.882 7.881 ( 1.560 -2.339 -0.636) 2.882 7.945 ( -2.515 2.341 -2.912) 4.504 7.945 ( 2.515 2.341 -2.912) 4.504 8.353 ( -1.257 -2.739 1.829) 3.525 8.353 ( 1.257 -2.739 1.829) 3.525 8.493 ( -2.384 -8.800 -1.566) 9.251 8.493 ( 2.384 -8.800 -1.566) 9.251 8.714 ( -1.633 -11.630 -0.877) 11.776 8.714 ( 1.633 -11.630 -0.877) 11.776 9.062 ( -1.265 -2.661 -1.746) 3.425 9.062 ( 1.265 -2.661 -1.746) 3.425 9.194 ( -6.419 -9.235 4.427) 12.087 9.194 ( 6.419 -9.235 4.427) 12.087 9.594 ( -14.611 -8.382 -4.023) 17.318 9.594 ( 14.611 -8.382 -4.023) 17.318 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 0.000 15.084 5.547) 16.071 2.119 ( 0.000 5.572 6.276) 8.393 2.266 ( 0.000 1.066 -6.327) 6.416 2.317 ( 0.000 6.487 -3.010) 7.152 2.504 ( 0.000 18.445 1.703) 18.523 2.635 ( 0.000 11.720 -1.713) 11.845 2.666 ( 0.000 12.557 -0.528) 12.568 2.825 ( 0.000 9.505 -6.957) 11.779 2.838 ( 0.000 10.926 -0.437) 10.935 2.974 ( 0.000 13.820 -3.199) 14.185 3.003 ( 0.000 6.593 4.017) 7.721 3.044 ( 0.000 3.756 6.644) 7.632 3.179 ( 0.000 7.375 -0.590) 7.399 3.244 ( 0.000 1.852 12.254) 12.393 3.480 ( 0.000 3.027 -12.637) 12.994 3.608 ( 0.000 5.367 4.776) 7.184 3.702 ( 0.000 0.151 -7.153) 7.154 3.819 ( 0.000 11.113 -2.676) 11.431 3.889 ( 0.000 5.335 1.428) 5.522 3.952 ( 0.000 5.540 -7.073) 8.984 4.103 ( 0.000 19.579 -0.138) 19.579 4.240 ( 0.000 6.805 -8.421) 10.827 4.347 ( 0.000 4.571 5.554) 7.193 4.436 ( 0.000 7.122 -3.326) 7.861 4.645 ( 0.000 1.486 7.981) 8.118 4.742 ( 0.000 10.532 -1.523) 10.642 4.819 ( 0.000 -4.666 9.852) 10.901 4.946 ( 0.000 -1.727 1.654) 2.391 5.091 ( 0.000 2.068 2.479) 3.229 5.142 ( 0.000 -1.985 -1.096) 2.267 5.177 ( 0.000 3.737 -5.569) 6.706 5.208 ( 0.000 0.529 -2.263) 2.324 5.311 ( 0.000 -0.271 1.345) 1.372 5.362 ( 0.000 -2.305 -0.340) 2.330 5.387 ( 0.000 -13.975 0.289) 13.978 5.398 ( 0.000 -0.112 -0.423) 0.438 5.534 ( 0.000 20.208 -0.605) 20.217 5.609 ( 0.000 20.383 -2.917) 20.591 5.740 ( 0.000 16.366 0.905) 16.391 5.755 ( 0.000 19.291 0.765) 19.306 6.044 ( 0.000 6.701 0.866) 6.757 6.126 ( 0.000 2.481 -3.184) 4.036 6.169 ( 0.000 -0.608 1.927) 2.021 6.246 ( 0.000 -1.754 -2.370) 2.948 6.389 ( 0.000 -1.345 7.542) 7.661 6.480 ( 0.000 2.475 5.741) 6.251 6.495 ( 0.000 0.420 1.714) 1.764 6.588 ( 0.000 -2.740 -1.284) 3.026 6.711 ( 0.000 -4.186 0.406) 4.205 6.792 ( 0.000 1.241 -0.454) 1.321 6.843 ( 0.000 -0.248 1.754) 1.771 6.861 ( 0.000 2.480 1.503) 2.900 6.936 ( 0.000 1.382 -0.689) 1.544 6.957 ( 0.000 0.542 -1.707) 1.791 6.995 ( 0.000 2.394 0.228) 2.405 7.024 ( 0.000 5.729 -2.285) 6.168 7.093 ( 0.000 4.808 0.499) 4.834 7.150 ( 0.000 3.974 -1.231) 4.160 7.168 ( 0.000 2.567 -4.244) 4.960 7.192 ( 0.000 -0.144 -0.740) 0.754 7.299 ( 0.000 1.099 2.264) 2.517 7.416 ( 0.000 1.813 -3.073) 3.568 7.467 ( 0.000 3.170 0.186) 3.175 7.493 ( 0.000 1.448 -0.266) 1.472 7.648 ( 0.000 -3.068 -0.032) 3.069 7.657 ( 0.000 -1.983 0.690) 2.099 7.689 ( 0.000 0.095 2.272) 2.274 7.699 ( 0.000 -0.818 1.342) 1.572 7.925 ( 0.000 2.111 1.576) 2.634 7.977 ( 0.000 -1.380 2.250) 2.639 7.994 ( 0.000 2.066 -1.921) 2.822 8.065 ( 0.000 2.534 -0.895) 2.688 8.231 ( 0.000 -4.210 1.215) 4.382 8.243 ( 0.000 -5.837 1.141) 5.948 8.450 ( 0.000 -10.094 -2.525) 10.406 8.476 ( 0.000 -6.732 -2.635) 7.230 8.527 ( 0.000 -3.270 1.094) 3.448 8.554 ( 0.000 -2.096 0.984) 2.316 8.732 ( 0.000 -5.779 -3.025) 6.523 8.830 ( 0.000 -3.093 -4.243) 5.251 8.930 ( 0.000 -7.262 4.036) 8.308 9.060 ( 0.000 -5.246 -3.993) 6.593 9.367 ( 0.000 -7.582 11.496) 13.771 9.780 ( 0.000 -13.302 -7.216) 15.133 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 2.004 13.634 5.650) 14.893 2.095 ( -2.261 6.902 5.936) 9.380 2.275 ( 0.820 2.342 -4.962) 5.548 2.310 ( -0.716 5.997 -3.209) 6.839 2.506 ( 0.309 18.457 2.118) 18.581 2.602 ( -4.310 13.119 3.149) 14.163 2.669 ( 2.332 11.900 -4.592) 12.966 2.767 ( -2.100 12.489 -4.501) 13.441 2.863 ( -2.332 10.074 0.935) 10.382 2.906 ( -2.220 7.632 0.147) 7.950 3.027 ( 3.595 11.327 -4.300) 12.638 3.091 ( 0.558 3.955 -3.122) 5.069 3.279 ( 5.738 2.841 9.231) 11.234 3.296 ( 6.673 1.928 4.353) 8.198 3.545 ( 6.026 5.636 -3.805) 9.086 3.553 ( -4.102 3.467 2.156) 5.787 3.710 ( -1.237 6.495 -2.176) 6.961 3.799 ( 0.868 7.979 0.500) 8.041 3.892 ( -4.979 4.068 -0.681) 6.466 3.910 ( -0.831 2.370 -8.729) 9.083 4.091 ( 0.035 15.688 -1.601) 15.769 4.188 ( -3.627 7.795 -4.045) 9.501 4.385 ( 0.567 3.215 -3.213) 4.581 4.417 ( -1.090 10.374 -3.599) 11.035 4.653 ( 1.985 3.657 6.393) 7.628 4.717 ( -1.606 4.578 2.284) 5.362 4.835 ( 1.026 0.515 8.649) 8.724 4.942 ( -2.358 3.333 2.980) 5.054 5.095 ( 2.033 -0.274 2.058) 2.906 5.149 ( 0.800 -2.443 -0.851) 2.708 5.185 ( 0.414 2.971 -4.327) 5.265 5.209 ( -0.553 3.327 -0.761) 3.457 5.290 ( -0.628 -1.667 0.107) 1.784 5.350 ( -1.327 -4.386 -1.289) 4.760 5.397 ( 0.844 -9.301 0.134) 9.341 5.428 ( 1.554 0.426 -0.460) 1.676 5.531 ( 0.085 18.691 0.042) 18.691 5.577 ( -2.688 14.460 -1.237) 14.760 5.736 ( 0.187 23.089 -0.504) 23.095 5.763 ( 0.043 20.231 -0.505) 20.238 6.059 ( 1.541 4.004 0.556) 4.326 6.121 ( -0.767 2.381 -1.586) 2.962 6.165 ( 0.236 -1.761 0.530) 1.854 6.229 ( -1.681 -1.659 -2.169) 3.206 6.404 ( 1.217 -1.018 7.038) 7.214 6.459 ( -1.529 1.121 5.177) 5.513 6.516 ( 1.614 0.216 1.946) 2.537 6.580 ( -0.905 -2.335 -0.543) 2.562 6.729 ( 1.600 -2.842 0.574) 3.312 6.786 ( -0.524 0.365 -0.081) 0.644 6.839 ( 0.117 0.396 2.349) 2.385 6.881 ( 1.011 2.676 -0.313) 2.878 6.947 ( 0.709 2.309 -0.278) 2.431 6.970 ( 0.956 -0.754 -0.257) 1.244 6.997 ( 2.175 3.005 -1.720) 4.089 7.042 ( 0.498 3.721 -2.167) 4.335 7.103 ( -0.249 3.887 0.320) 3.908 7.147 ( -2.508 2.161 -3.794) 5.035 7.150 ( -1.579 0.281 -0.102) 1.607 7.165 ( 0.741 3.353 -1.463) 3.733 7.294 ( -0.164 0.124 2.284) 2.293 7.401 ( -1.731 0.750 -1.686) 2.530 7.406 ( -4.184 2.106 0.640) 4.728 7.455 ( -2.582 2.335 -0.689) 3.549 7.680 ( 2.260 0.245 2.430) 3.327 7.693 ( 3.245 -3.121 0.769) 4.568 7.700 ( 2.055 -0.051 1.861) 2.773 7.792 ( 6.028 0.208 -2.184) 6.415 7.882 ( -4.368 -0.288 2.774) 5.183 7.948 ( 0.225 2.997 -0.062) 3.006 8.004 ( -1.155 1.007 -1.371) 2.056 8.028 ( -3.655 2.222 -1.736) 4.616 8.241 ( 1.011 -4.238 2.293) 4.924 8.273 ( 2.095 -7.436 0.986) 7.788 8.393 ( -3.188 -2.992 -0.184) 4.375 8.444 ( -2.065 -3.556 -3.482) 5.388 8.521 ( -0.469 -5.959 -0.315) 5.985 8.540 ( -1.200 -5.903 -1.127) 6.129 8.833 ( 8.301 -6.942 0.230) 10.823 8.935 ( 4.435 -3.443 1.390) 5.784 8.971 ( 3.509 -9.052 -1.965) 9.905 9.074 ( 4.259 -4.386 -3.067) 6.840 9.316 ( -3.714 -7.614 9.610) 12.811 9.677 ( -10.106 -12.018 -6.440) 16.971 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -3.041 10.249 5.796) 12.161 2.040 ( 3.041 10.249 5.796) 12.161 2.293 ( -0.917 4.469 -3.674) 5.858 2.293 ( 0.917 4.469 -3.674) 5.858 2.529 ( -2.466 16.865 2.994) 17.305 2.529 ( 2.466 16.865 2.994) 17.305 2.726 ( -2.783 11.570 -4.249) 12.636 2.726 ( 2.783 11.570 -4.249) 12.636 2.851 ( -1.944 9.920 0.206) 10.111 2.851 ( 1.944 9.920 0.206) 10.111 3.091 ( -2.220 5.084 -7.191) 9.082 3.091 ( 2.220 5.084 -7.191) 9.082 3.351 ( -4.267 3.744 6.623) 8.723 3.351 ( 4.267 3.744 6.623) 8.723 3.576 ( -5.753 5.673 4.313) 9.158 3.576 ( 5.753 5.673 4.313) 9.158 3.738 ( -7.903 4.796 0.690) 9.271 3.738 ( 7.903 4.796 0.690) 9.271 3.871 ( -4.112 3.097 -6.353) 8.177 3.871 ( 4.112 3.097 -6.353) 8.177 4.119 ( -2.839 9.508 -3.012) 10.370 4.119 ( 2.839 9.508 -3.012) 10.370 4.392 ( -1.454 7.883 -6.904) 10.579 4.392 ( 1.454 7.883 -6.904) 10.579 4.695 ( -1.379 4.654 5.900) 7.640 4.695 ( 1.379 4.654 5.900) 7.640 4.872 ( -3.381 3.332 5.685) 7.406 4.872 ( 3.381 3.332 5.685) 7.406 5.145 ( -1.986 -0.503 1.308) 2.431 5.145 ( 1.986 -0.503 1.308) 2.431 5.193 ( -0.550 3.339 -1.793) 3.830 5.193 ( 0.550 3.339 -1.793) 3.830 5.310 ( -2.312 -3.610 -1.162) 4.442 5.310 ( 2.312 -3.610 -1.162) 4.442 5.423 ( -1.706 -2.997 -1.117) 3.625 5.423 ( 1.706 -2.997 -1.117) 3.625 5.541 ( -0.847 14.291 0.663) 14.331 5.541 ( 0.847 14.291 0.663) 14.331 5.751 ( -1.069 23.797 -1.663) 23.879 5.751 ( 1.069 23.797 -1.663) 23.879 6.095 ( -1.775 1.857 0.109) 2.571 6.095 ( 1.775 1.857 0.109) 2.571 6.190 ( -2.013 -2.012 -1.426) 3.184 6.190 ( 2.013 -2.012 -1.426) 3.184 6.429 ( -1.399 -0.208 6.134) 6.295 6.429 ( 1.399 -0.208 6.134) 6.295 6.552 ( -1.830 -1.228 0.662) 2.301 6.552 ( 1.830 -1.228 0.662) 2.301 6.763 ( -1.718 -0.681 0.701) 1.976 6.763 ( 1.718 -0.681 0.701) 1.976 6.865 ( -2.019 1.734 0.571) 2.722 6.865 ( 2.019 1.734 0.571) 2.722 6.974 ( -0.888 0.255 0.045) 0.925 6.974 ( 0.888 0.255 0.045) 0.925 7.055 ( -1.178 3.158 0.280) 3.382 7.055 ( 1.178 3.158 0.280) 3.382 7.074 ( -3.626 1.064 -5.033) 6.294 7.074 ( 3.626 1.064 -5.033) 6.294 7.166 ( -0.909 2.674 -0.134) 2.828 7.166 ( 0.909 2.674 -0.134) 2.828 7.317 ( -2.957 -0.424 2.434) 3.853 7.317 ( 2.957 -0.424 2.434) 3.853 7.411 ( -1.593 2.637 -1.415) 3.390 7.411 ( 1.593 2.637 -1.415) 3.390 7.712 ( -0.834 0.716 1.965) 2.251 7.712 ( 0.834 0.716 1.965) 2.251 7.779 ( -4.723 -2.338 1.423) 5.459 7.779 ( 4.723 -2.338 1.423) 5.459 7.924 ( -5.710 3.235 -1.379) 6.706 7.924 ( 5.710 3.235 -1.379) 6.706 7.973 ( -1.414 1.120 -2.019) 2.707 7.973 ( 1.414 1.120 -2.019) 2.707 8.269 ( -1.752 -5.785 2.586) 6.574 8.269 ( 1.752 -5.785 2.586) 6.574 8.399 ( -2.616 -1.073 -1.787) 3.345 8.399 ( 2.616 -1.073 -1.787) 3.345 8.520 ( -0.622 -7.184 -1.626) 7.392 8.520 ( 0.622 -7.184 -1.626) 7.392 8.952 ( -3.306 -8.167 -0.322) 8.816 8.952 ( 3.306 -8.167 -0.322) 8.816 9.062 ( -8.094 -4.690 4.134) 10.227 9.062 ( 8.094 -4.690 4.134) 10.227 9.425 ( -13.887 -9.264 -3.263) 17.009 9.425 ( 13.887 -9.264 -3.263) 17.009 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 0.000 4.448 2.189) 4.958 2.232 ( 0.000 9.015 2.336) 9.312 2.273 ( 0.000 -0.133 -3.587) 3.590 2.393 ( 0.000 2.221 -1.467) 2.662 2.855 ( 0.000 10.467 2.013) 10.659 2.878 ( 0.000 17.461 0.269) 17.463 2.916 ( 0.000 11.864 1.246) 11.929 3.022 ( 0.000 9.511 -4.237) 10.412 3.023 ( 0.000 7.854 -1.319) 7.964 3.108 ( 0.000 5.234 2.790) 5.931 3.137 ( 0.000 5.622 2.925) 6.338 3.197 ( 0.000 6.036 -5.455) 8.136 3.284 ( 0.000 3.245 -1.294) 3.494 3.306 ( 0.000 5.017 5.856) 7.711 3.476 ( 0.000 -1.890 -10.106) 10.281 3.654 ( 0.000 -0.964 5.990) 6.067 3.679 ( 0.000 -1.918 -6.561) 6.835 3.879 ( 0.000 -5.418 -3.548) 6.477 3.920 ( 0.000 -3.483 6.526) 7.397 4.018 ( 0.000 -0.553 -1.284) 1.398 4.315 ( 0.000 2.996 -2.394) 3.835 4.329 ( 0.000 5.912 -2.660) 6.483 4.494 ( 0.000 8.763 5.221) 10.200 4.544 ( 0.000 2.928 2.472) 3.832 4.669 ( 0.000 3.520 2.440) 4.283 4.759 ( 0.000 -1.038 4.610) 4.725 4.795 ( 0.000 -8.912 -2.524) 9.262 4.896 ( 0.000 4.401 -4.176) 6.067 5.097 ( 0.000 -2.067 1.392) 2.492 5.112 ( 0.000 -0.909 -1.265) 1.558 5.136 ( 0.000 -3.310 -4.449) 5.545 5.226 ( 0.000 -0.929 -2.854) 3.001 5.244 ( 0.000 0.339 5.342) 5.352 5.321 ( 0.000 -0.180 2.685) 2.691 5.343 ( 0.000 -0.752 1.082) 1.318 5.415 ( 0.000 0.205 -1.610) 1.623 5.910 ( 0.000 10.470 -2.103) 10.679 5.922 ( 0.000 7.205 -2.379) 7.587 6.004 ( 0.000 15.766 1.926) 15.883 6.010 ( 0.000 13.082 0.792) 13.106 6.152 ( 0.000 0.542 -1.107) 1.233 6.155 ( 0.000 -1.924 -1.639) 2.527 6.287 ( 0.000 5.047 -1.442) 5.250 6.317 ( 0.000 9.284 -0.332) 9.290 6.393 ( 0.000 1.763 7.146) 7.361 6.505 ( 0.000 -3.154 0.071) 3.154 6.516 ( 0.000 0.753 3.993) 4.064 6.568 ( 0.000 5.413 2.006) 5.773 6.684 ( 0.000 2.780 4.146) 4.992 6.824 ( 0.000 2.347 1.169) 2.622 6.882 ( 0.000 0.813 -1.129) 1.392 6.886 ( 0.000 4.257 0.033) 4.257 6.955 ( 0.000 0.346 -1.229) 1.276 6.971 ( 0.000 2.458 -0.884) 2.612 7.056 ( 0.000 2.286 -0.015) 2.286 7.079 ( 0.000 -1.244 -2.540) 2.828 7.146 ( 0.000 -0.831 0.844) 1.185 7.184 ( 0.000 -0.476 0.239) 0.532 7.209 ( 0.000 5.718 1.766) 5.985 7.252 ( 0.000 5.387 -2.495) 5.937 7.332 ( 0.000 2.794 -0.998) 2.967 7.446 ( 0.000 0.397 -4.752) 4.768 7.511 ( 0.000 0.256 -0.311) 0.403 7.532 ( 0.000 1.869 -1.102) 2.170 7.612 ( 0.000 -0.113 -0.685) 0.694 7.631 ( 0.000 -0.327 -0.682) 0.756 7.682 ( 0.000 -0.345 1.756) 1.790 7.690 ( 0.000 0.678 1.880) 1.999 7.904 ( 0.000 -1.693 3.222) 3.640 7.991 ( 0.000 -2.380 -1.038) 2.597 8.005 ( 0.000 2.605 1.549) 3.031 8.091 ( 0.000 1.199 -3.138) 3.359 8.155 ( 0.000 -3.234 1.941) 3.771 8.187 ( 0.000 -0.215 -0.478) 0.524 8.298 ( 0.000 -4.107 -0.610) 4.152 8.376 ( 0.000 -2.109 -3.077) 3.730 8.485 ( 0.000 -1.982 0.646) 2.085 8.495 ( 0.000 -3.389 1.041) 3.545 8.647 ( 0.000 -4.005 -0.851) 4.095 8.755 ( 0.000 -5.132 -3.590) 6.263 8.828 ( 0.000 -3.508 3.717) 5.111 8.938 ( 0.000 -6.676 -2.336) 7.073 9.188 ( 0.000 -9.530 7.749) 12.283 9.474 ( 0.000 -16.770 -4.894) 17.470 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 0.309 4.989 2.366) 5.530 2.224 ( -0.662 8.376 2.146) 8.672 2.295 ( 2.024 0.179 -3.095) 3.702 2.380 ( -1.383 1.861 -1.799) 2.935 2.854 ( -0.305 12.524 2.009) 12.688 2.867 ( -1.217 15.361 1.136) 15.451 2.912 ( 0.529 12.483 -0.467) 12.503 2.974 ( -2.010 8.355 -2.558) 8.966 3.054 ( 0.273 8.391 -1.776) 8.581 3.065 ( -2.486 8.075 1.134) 8.525 3.159 ( 1.148 3.315 -3.215) 4.759 3.208 ( -0.559 6.197 -5.233) 8.130 3.311 ( 5.862 1.257 2.971) 6.691 3.363 ( 3.748 4.270 7.590) 9.481 3.553 ( 5.558 -2.528 -6.492) 8.912 3.600 ( -2.205 0.337 2.784) 3.568 3.746 ( 3.522 -2.620 -3.917) 5.883 3.831 ( -3.911 -5.504 1.488) 6.914 3.883 ( -7.480 -4.846 -1.717) 9.076 3.919 ( -4.021 -2.726 -1.120) 4.985 4.286 ( -0.739 7.595 -0.380) 7.640 4.336 ( -1.787 7.976 -1.071) 8.243 4.496 ( 2.610 8.105 2.107) 8.771 4.612 ( -1.189 8.422 -1.672) 8.668 4.659 ( 5.184 -1.394 3.149) 6.224 4.720 ( -1.131 -0.174 1.948) 2.260 4.904 ( 1.104 2.132 0.744) 2.514 4.925 ( 6.310 -3.766 0.207) 7.351 5.072 ( -1.403 -1.188 2.311) 2.953 5.109 ( -0.118 -1.494 -0.449) 1.564 5.163 ( 1.286 -3.155 -3.690) 5.023 5.186 ( -0.477 -2.349 -0.412) 2.432 5.250 ( -4.356 -2.165 2.095) 5.296 5.285 ( -0.080 -0.946 0.837) 1.266 5.348 ( 0.646 0.284 -0.195) 0.732 5.418 ( -0.587 -2.207 -2.197) 3.169 5.831 ( -3.166 9.508 0.547) 10.036 5.873 ( -2.756 9.982 -0.559) 10.370 6.067 ( 3.588 13.605 0.789) 14.092 6.088 ( 1.020 6.055 -0.070) 6.140 6.132 ( -1.238 -1.298 -0.874) 1.995 6.175 ( 4.343 7.656 -3.045) 9.314 6.256 ( -3.173 8.294 0.449) 8.891 6.300 ( -0.912 7.231 -1.942) 7.543 6.410 ( 1.564 1.742 6.083) 6.518 6.504 ( -1.452 2.587 4.010) 4.988 6.516 ( 0.734 -2.064 0.257) 2.206 6.546 ( -1.579 2.728 1.389) 3.445 6.708 ( 2.458 1.814 3.687) 4.789 6.825 ( -1.883 4.018 0.785) 4.506 6.834 ( 0.010 -0.399 1.984) 2.023 6.912 ( -0.594 0.346 -0.065) 0.690 6.962 ( 0.942 1.741 -2.173) 2.939 6.992 ( 1.232 2.551 -0.843) 2.956 7.045 ( -0.576 0.959 -0.509) 1.229 7.081 ( 0.108 -0.403 -1.205) 1.275 7.134 ( -1.053 0.618 1.508) 1.940 7.183 ( 0.373 2.147 -2.402) 3.244 7.204 ( -0.165 3.988 0.018) 3.992 7.266 ( 0.462 6.379 -2.606) 6.906 7.301 ( -1.486 1.094 0.633) 1.951 7.410 ( -4.881 0.914 -2.185) 5.425 7.450 ( -1.405 1.080 -1.334) 2.218 7.496 ( -2.782 1.039 -1.429) 3.295 7.660 ( 3.770 0.132 0.726) 3.842 7.687 ( 3.580 1.009 0.909) 3.829 7.707 ( 2.357 0.678 1.775) 3.027 7.771 ( 4.976 -1.283 -2.005) 5.516 7.868 ( -1.723 -0.281 4.010) 4.373 7.981 ( -0.062 -0.336 -1.023) 1.079 8.022 ( -0.385 0.913 -0.739) 1.236 8.052 ( -4.076 1.155 -2.865) 5.115 8.149 ( 0.979 -3.366 1.702) 3.897 8.201 ( 0.258 -0.620 2.806) 2.885 8.308 ( 1.403 -4.164 -1.218) 4.560 8.378 ( -0.288 -2.407 -2.731) 3.652 8.462 ( -1.551 -1.427 -0.210) 2.118 8.473 ( -1.562 -1.997 -0.078) 2.537 8.699 ( 4.197 -6.775 0.523) 7.987 8.797 ( 0.995 -9.008 -2.117) 9.307 8.864 ( 3.962 -3.276 2.486) 5.711 8.976 ( 4.757 -5.428 -2.564) 7.660 9.143 ( -3.485 -9.012 6.948) 11.901 9.400 ( -7.284 -15.194 -4.437) 17.425 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -0.671 6.684 2.399) 7.133 2.211 ( 0.671 6.684 2.399) 7.133 2.341 ( -2.404 0.942 -2.547) 3.627 2.341 ( 2.404 0.942 -2.547) 3.627 2.849 ( -0.238 14.254 1.348) 14.319 2.849 ( 0.238 14.254 1.348) 14.319 2.938 ( -1.795 10.174 -1.050) 10.384 2.938 ( 1.795 10.174 -1.050) 10.384 3.046 ( -0.385 8.645 -0.996) 8.711 3.046 ( 0.385 8.645 -0.996) 8.711 3.184 ( -1.466 4.396 -5.676) 7.327 3.184 ( 1.466 4.396 -5.676) 7.327 3.414 ( -0.864 2.281 6.710) 7.140 3.414 ( 0.864 2.281 6.710) 7.140 3.594 ( -3.927 -2.308 2.815) 5.355 3.594 ( 3.927 -2.308 2.815) 5.355 3.756 ( -3.875 -3.742 -1.602) 5.620 3.756 ( 3.875 -3.742 -1.602) 5.620 3.849 ( -3.980 -4.823 -6.059) 8.707 3.849 ( 3.980 -4.823 -6.059) 8.707 4.295 ( -1.664 10.261 0.999) 10.443 4.295 ( 1.664 10.261 0.999) 10.443 4.558 ( -3.304 8.656 -2.487) 9.593 4.558 ( 3.304 8.656 -2.487) 9.593 4.728 ( -0.516 0.253 3.687) 3.731 4.728 ( 0.516 0.253 3.687) 3.731 4.940 ( -2.987 2.416 1.366) 4.077 4.940 ( 2.987 2.416 1.366) 4.077 5.096 ( -2.058 -2.749 2.419) 4.200 5.096 ( 2.058 -2.749 2.419) 4.200 5.163 ( -2.107 -4.989 0.140) 5.418 5.163 ( 2.107 -4.989 0.140) 5.418 5.252 ( -3.819 -2.971 -2.093) 5.272 5.252 ( 3.819 -2.971 -2.093) 5.272 5.381 ( -2.567 -1.019 -2.179) 3.518 5.381 ( 2.567 -1.019 -2.179) 3.518 5.827 ( -1.908 9.895 1.263) 10.157 5.827 ( 1.908 9.895 1.263) 10.157 6.077 ( -0.594 2.018 -0.593) 2.186 6.077 ( 0.594 2.018 -0.593) 2.186 6.181 ( -4.251 9.205 0.913) 10.180 6.181 ( 4.251 9.205 0.913) 10.180 6.265 ( -3.173 10.004 -3.366) 11.022 6.265 ( 3.173 10.004 -3.366) 11.022 6.456 ( -2.940 3.441 4.530) 6.403 6.456 ( 2.940 3.441 4.530) 6.403 6.527 ( -0.533 -0.921 0.929) 1.413 6.527 ( 0.533 -0.921 0.929) 1.413 6.770 ( -3.311 1.836 2.831) 4.728 6.770 ( 3.311 1.836 2.831) 4.728 6.866 ( -2.805 -0.529 1.319) 3.145 6.866 ( 2.805 -0.529 1.319) 3.145 6.987 ( -1.422 2.136 -1.055) 2.774 6.987 ( 1.422 2.136 -1.055) 2.774 7.069 ( -2.172 -0.238 -2.122) 3.046 7.069 ( 2.172 -0.238 -2.122) 3.046 7.141 ( -1.953 3.115 -0.131) 3.679 7.141 ( 1.953 3.115 -0.131) 3.679 7.242 ( -2.415 4.290 -1.854) 5.260 7.242 ( 2.415 4.290 -1.854) 5.260 7.325 ( -3.047 2.003 0.391) 3.667 7.325 ( 3.047 2.003 0.391) 3.667 7.451 ( -1.369 0.900 -2.001) 2.586 7.451 ( 1.369 0.900 -2.001) 2.586 7.719 ( -0.944 0.571 1.796) 2.108 7.719 ( 0.944 0.571 1.796) 2.108 7.761 ( -3.234 0.382 1.075) 3.429 7.761 ( 3.234 0.382 1.075) 3.429 7.943 ( -6.434 0.150 -1.529) 6.615 7.943 ( 6.434 0.150 -1.529) 6.615 7.996 ( -1.419 0.513 -1.973) 2.484 7.996 ( 1.419 0.513 -1.973) 2.484 8.184 ( -1.809 -2.108 3.747) 4.664 8.184 ( 1.809 -2.108 3.747) 4.664 8.350 ( -2.384 -3.651 -1.749) 4.698 8.350 ( 2.384 -3.651 -1.749) 4.698 8.450 ( -0.495 -0.788 -1.178) 1.501 8.450 ( 0.495 -0.788 -1.178) 1.501 8.772 ( -2.858 -9.587 0.064) 10.004 8.772 ( 2.858 -9.587 0.064) 10.004 8.968 ( -5.980 -4.511 2.917) 8.038 8.968 ( 5.980 -4.511 2.917) 8.038 9.216 ( -10.203 -11.326 -2.255) 15.410 9.216 ( 10.203 -11.326 -2.255) 15.410 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 0.000 1.405 1.227) 1.865 2.265 ( 0.000 -0.621 -1.127) 1.287 2.374 ( 0.000 4.363 -1.301) 4.553 2.415 ( 0.000 -0.168 -1.074) 1.087 3.023 ( 0.000 6.085 -1.036) 6.173 3.096 ( 0.000 0.564 -3.789) 3.831 3.137 ( 0.000 9.417 2.615) 9.774 3.168 ( 0.000 5.953 -0.231) 5.957 3.181 ( 0.000 5.754 -0.407) 5.769 3.198 ( 0.000 3.139 2.097) 3.775 3.245 ( 0.000 4.145 0.881) 4.237 3.259 ( 0.000 2.477 -2.901) 3.815 3.324 ( 0.000 1.821 0.166) 1.828 3.395 ( 0.000 -2.339 -2.692) 3.566 3.489 ( 0.000 8.249 1.953) 8.477 3.603 ( 0.000 -1.110 0.593) 1.258 3.638 ( 0.000 -1.997 -3.846) 4.334 3.693 ( 0.000 -11.076 -1.257) 11.147 3.798 ( 0.000 -5.138 5.658) 7.643 3.875 ( 0.000 -11.039 0.285) 11.043 4.395 ( 0.000 3.899 -1.887) 4.332 4.415 ( 0.000 2.214 -3.208) 3.898 4.587 ( 0.000 2.032 2.613) 3.310 4.613 ( 0.000 1.366 3.302) 3.573 4.700 ( 0.000 -0.137 1.624) 1.630 4.717 ( 0.000 -0.361 4.633) 4.647 4.820 ( 0.000 6.688 -1.612) 6.880 4.920 ( 0.000 -2.170 -3.411) 4.042 5.069 ( 0.000 -0.204 1.078) 1.097 5.087 ( 0.000 -1.687 -1.658) 2.366 5.119 ( 0.000 1.690 -2.789) 3.261 5.174 ( 0.000 -3.402 -2.122) 4.009 5.270 ( 0.000 1.779 2.495) 3.064 5.315 ( 0.000 -2.176 0.567) 2.249 5.329 ( 0.000 1.540 1.951) 2.485 5.382 ( 0.000 -3.076 -0.918) 3.210 6.009 ( 0.000 3.433 -1.510) 3.750 6.017 ( 0.000 3.629 -1.652) 3.987 6.096 ( 0.000 -3.072 -0.631) 3.136 6.104 ( 0.000 -2.380 -0.526) 2.438 6.275 ( 0.000 8.255 -0.871) 8.301 6.301 ( 0.000 9.063 -1.187) 9.140 6.349 ( 0.000 1.664 -0.264) 1.685 6.384 ( 0.000 -0.084 -0.124) 0.150 6.408 ( 0.000 -0.585 4.194) 4.235 6.435 ( 0.000 -3.014 1.789) 3.505 6.564 ( 0.000 4.547 5.539) 7.166 6.637 ( 0.000 -0.758 4.762) 4.822 6.773 ( 0.000 4.578 3.518) 5.773 6.839 ( 0.000 -1.544 -0.208) 1.558 6.920 ( 0.000 2.441 -1.630) 2.935 6.951 ( 0.000 0.605 -1.415) 1.539 6.983 ( 0.000 2.045 0.224) 2.057 7.018 ( 0.000 -0.165 -0.309) 0.350 7.043 ( 0.000 0.801 -0.625) 1.016 7.077 ( 0.000 -0.466 -0.558) 0.727 7.132 ( 0.000 0.121 1.550) 1.554 7.155 ( 0.000 -1.844 2.611) 3.196 7.350 ( 0.000 4.144 -5.045) 6.528 7.352 ( 0.000 7.127 0.465) 7.142 7.412 ( 0.000 3.420 -1.933) 3.929 7.421 ( 0.000 -2.607 -5.703) 6.271 7.497 ( 0.000 -1.312 0.969) 1.632 7.523 ( 0.000 -2.110 0.211) 2.120 7.637 ( 0.000 1.521 -2.117) 2.607 7.641 ( 0.000 0.953 -2.541) 2.714 7.690 ( 0.000 0.901 1.421) 1.683 7.704 ( 0.000 -0.004 0.473) 0.473 7.893 ( 0.000 0.658 2.536) 2.620 7.930 ( 0.000 -2.937 0.587) 2.996 8.055 ( 0.000 2.347 2.194) 3.213 8.099 ( 0.000 -2.130 2.445) 3.243 8.126 ( 0.000 1.697 -3.516) 3.904 8.166 ( 0.000 -2.172 -3.391) 4.027 8.333 ( 0.000 5.840 2.100) 6.206 8.386 ( 0.000 0.821 0.927) 1.238 8.459 ( 0.000 0.690 -0.345) 0.772 8.463 ( 0.000 2.655 -0.819) 2.778 8.550 ( 0.000 -5.832 -0.635) 5.866 8.610 ( 0.000 -9.040 -2.003) 9.259 8.787 ( 0.000 -0.338 2.103) 2.130 8.823 ( 0.000 -4.038 0.550) 4.076 9.052 ( 0.000 -2.057 2.178) 2.996 9.161 ( 0.000 -12.575 -2.159) 12.759 ======================= Grid point 96 (41/63) ======================= q-point: ( 0.25 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 1.663 1.948 0.897) 2.714 2.288 ( 2.204 -0.727 -1.226) 2.625 2.354 ( -1.950 3.988 -0.904) 4.531 2.394 ( -2.035 -0.429 -1.297) 2.451 3.041 ( 1.570 5.951 -0.506) 6.175 3.081 ( -1.082 2.797 -1.614) 3.406 3.106 ( -1.276 7.324 1.221) 7.534 3.142 ( -1.557 6.320 -0.258) 6.514 3.185 ( -0.705 5.340 -0.374) 5.399 3.198 ( -0.604 4.224 0.324) 4.279 3.234 ( -0.082 2.600 -1.582) 3.044 3.258 ( -0.966 -0.107 -2.044) 2.263 3.362 ( 4.684 4.622 2.071) 6.898 3.472 ( 5.183 -0.083 -1.672) 5.447 3.503 ( 1.531 4.448 1.866) 5.061 3.586 ( -1.601 0.062 0.686) 1.743 3.650 ( 0.334 -5.234 -2.621) 5.863 3.677 ( -1.145 -7.668 -0.904) 7.806 3.738 ( -6.118 -6.727 1.686) 9.247 3.777 ( -6.068 -9.489 1.068) 11.314 4.460 ( 5.235 8.172 -1.291) 9.791 4.483 ( 4.342 5.553 -2.102) 7.356 4.622 ( 3.309 -0.191 1.946) 3.844 4.653 ( 3.812 -0.973 2.259) 4.537 4.682 ( 0.123 4.482 1.761) 4.817 4.784 ( 2.343 -0.501 0.252) 2.409 4.830 ( 3.419 2.495 1.761) 4.585 4.923 ( 0.426 -2.183 -1.414) 2.635 5.046 ( -1.591 -0.634 2.000) 2.634 5.072 ( -1.466 -2.599 0.195) 2.990 5.133 ( -1.222 0.600 -0.713) 1.537 5.167 ( -1.635 -1.998 -1.128) 2.818 5.227 ( -4.102 2.662 -0.052) 4.890 5.275 ( -2.249 -0.148 -0.539) 2.317 5.326 ( 0.321 -2.366 -0.866) 2.540 5.344 ( -2.424 -4.222 -1.641) 5.138 5.964 ( -2.525 4.891 0.037) 5.504 5.982 ( -2.041 3.517 -0.554) 4.104 6.067 ( -2.448 -3.095 0.163) 3.949 6.074 ( -2.582 -3.349 0.071) 4.230 6.324 ( 1.385 6.488 -0.604) 6.662 6.333 ( 2.370 5.069 -1.763) 5.867 6.360 ( 0.225 1.245 -0.491) 1.357 6.368 ( -0.186 1.306 -0.109) 1.323 6.443 ( 4.205 1.669 2.608) 5.222 6.471 ( 3.001 -1.499 1.270) 3.587 6.556 ( -0.784 3.990 3.633) 5.452 6.612 ( -2.523 -0.039 1.978) 3.206 6.788 ( 1.278 4.357 4.093) 6.113 6.825 ( -0.353 -0.274 1.941) 1.992 6.894 ( -1.855 1.139 2.013) 2.965 6.910 ( -3.236 -0.043 3.076) 4.465 7.021 ( 2.252 2.554 -3.239) 4.699 7.037 ( 1.704 0.539 -1.212) 2.159 7.056 ( 0.488 1.181 -1.421) 1.911 7.075 ( 0.094 0.029 -1.219) 1.223 7.150 ( 1.592 1.082 1.941) 2.734 7.187 ( 2.813 -1.768 0.655) 3.386 7.288 ( -4.694 4.400 -2.442) 6.882 7.336 ( -3.498 0.773 -1.416) 3.852 7.386 ( 0.341 3.924 -3.357) 5.175 7.421 ( 0.068 -0.097 -3.853) 3.855 7.465 ( -1.959 1.566 0.190) 2.515 7.500 ( -2.324 -0.770 -0.889) 2.605 7.683 ( 3.516 1.591 0.337) 3.874 7.708 ( 3.749 -0.607 0.638) 3.851 7.721 ( 3.205 1.856 -0.037) 3.704 7.750 ( 3.509 -0.920 -1.122) 3.797 7.885 ( 0.276 1.928 2.123) 2.881 7.938 ( 1.122 -2.971 -0.913) 3.304 8.047 ( -1.744 1.262 0.606) 2.236 8.067 ( -3.560 -0.464 0.190) 3.595 8.135 ( 1.877 1.960 -0.525) 2.764 8.189 ( 2.340 -2.505 -1.035) 3.581 8.290 ( -3.654 3.560 2.565) 5.710 8.354 ( -3.310 -1.600 0.658) 3.735 8.460 ( 0.157 2.907 -0.857) 3.035 8.464 ( 0.086 2.256 -0.921) 2.438 8.562 ( 0.954 -6.800 -0.308) 6.874 8.605 ( -0.755 -9.636 -1.400) 9.767 8.827 ( 3.785 0.081 1.775) 4.181 8.874 ( 4.913 -4.293 -0.315) 6.532 9.016 ( -3.441 -1.752 2.181) 4.435 9.117 ( -4.342 -11.354 -1.922) 12.307 ======================= Grid point 97 (42/63) ======================= q-point: (-0.50 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -2.587 3.061 0.021) 4.008 2.306 ( 2.587 3.061 0.021) 4.008 2.342 ( -3.020 -0.774 -1.395) 3.416 2.342 ( 3.020 -0.774 -1.395) 3.416 3.064 ( -0.906 7.374 0.208) 7.432 3.064 ( 0.906 7.374 0.208) 7.432 3.113 ( -1.587 4.341 -0.674) 4.671 3.113 ( 1.587 4.341 -0.674) 4.671 3.179 ( -0.753 5.053 0.091) 5.110 3.179 ( 0.753 5.053 0.091) 5.110 3.240 ( -0.623 -0.037 -2.223) 2.309 3.240 ( 0.623 -0.037 -2.223) 2.309 3.473 ( -5.305 4.991 2.890) 7.836 3.473 ( 5.305 4.991 2.890) 7.836 3.554 ( -1.249 -0.143 1.011) 1.613 3.554 ( 1.249 -0.143 1.011) 1.613 3.637 ( -2.516 -6.043 -1.242) 6.663 3.637 ( 2.516 -6.043 -1.242) 6.663 3.699 ( -2.540 -8.753 -1.982) 9.327 3.699 ( 2.540 -8.753 -1.982) 9.327 4.523 ( -0.522 10.974 0.636) 11.005 4.523 ( 0.522 10.974 0.636) 11.005 4.670 ( -0.992 -2.248 0.493) 2.506 4.670 ( 0.992 -2.248 0.493) 2.506 4.769 ( -4.354 7.512 0.668) 8.708 4.769 ( 4.354 7.512 0.668) 8.708 4.919 ( -2.843 -5.197 0.051) 5.924 4.919 ( 2.843 -5.197 0.051) 5.924 5.047 ( -2.910 -1.514 2.136) 3.915 5.047 ( 2.910 -1.514 2.136) 3.915 5.070 ( -2.055 -3.558 1.136) 4.263 5.070 ( 2.055 -3.558 1.136) 4.263 5.240 ( -1.497 2.820 -2.836) 4.271 5.240 ( 1.497 2.820 -2.836) 4.271 5.326 ( -0.227 -4.461 -1.978) 4.885 5.326 ( 0.227 -4.461 -1.978) 4.885 5.953 ( -0.985 4.633 1.179) 4.880 5.953 ( 0.985 4.633 1.179) 4.880 6.036 ( -0.367 -3.657 0.399) 3.697 6.036 ( 0.367 -3.657 0.399) 3.697 6.340 ( -0.611 4.171 -0.250) 4.223 6.340 ( 0.611 4.171 -0.250) 4.223 6.368 ( -0.453 1.027 -0.913) 1.447 6.368 ( 0.453 1.027 -0.913) 1.447 6.524 ( -1.755 2.309 1.453) 3.244 6.524 ( 1.755 2.309 1.453) 3.244 6.544 ( -3.614 1.271 -0.381) 3.850 6.544 ( 3.614 1.271 -0.381) 3.850 6.824 ( -1.685 2.902 5.043) 6.058 6.824 ( 1.685 2.902 5.043) 6.058 6.862 ( -0.526 -0.565 3.707) 3.787 6.862 ( 0.526 -0.565 3.707) 3.787 7.047 ( -0.654 2.779 -1.676) 3.310 7.047 ( 0.654 2.779 -1.676) 3.310 7.075 ( -0.895 0.373 -2.356) 2.548 7.075 ( 0.895 0.373 -2.356) 2.548 7.194 ( -3.353 3.096 -0.498) 4.591 7.194 ( 3.353 3.096 -0.498) 4.591 7.260 ( -3.862 -2.166 -1.146) 4.574 7.260 ( 3.862 -2.166 -1.146) 4.574 7.411 ( -1.568 4.473 -2.016) 5.151 7.411 ( 1.568 4.473 -2.016) 5.151 7.456 ( -1.599 -0.391 -1.817) 2.452 7.456 ( 1.599 -0.391 -1.817) 2.452 7.742 ( -1.679 1.416 1.149) 2.479 7.742 ( 1.679 1.416 1.149) 2.479 7.764 ( -2.089 -0.534 0.751) 2.283 7.764 ( 2.089 -0.534 0.751) 2.283 7.961 ( -5.736 1.663 -0.850) 6.032 7.961 ( 5.736 1.663 -0.850) 6.032 7.990 ( -2.949 -0.981 -1.675) 3.531 7.990 ( 2.949 -0.981 -1.675) 3.531 8.194 ( -3.401 2.963 2.791) 5.304 8.194 ( 3.401 2.963 2.791) 5.304 8.275 ( -3.847 -4.172 0.291) 5.682 8.275 ( 3.847 -4.172 0.291) 5.682 8.464 ( -0.149 2.899 -1.134) 3.116 8.464 ( 0.149 2.899 -1.134) 3.116 8.583 ( -1.221 -8.606 -0.489) 8.706 8.583 ( 1.221 -8.606 -0.489) 8.706 8.916 ( -4.517 0.388 1.153) 4.678 8.916 ( 4.517 0.388 1.153) 4.678 9.007 ( -6.096 -8.479 -0.713) 10.467 9.007 ( 6.096 -8.479 -0.713) 10.467 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 0.000 -19.366) 19.366 0.858 ( 0.000 0.000 19.366) 19.366 1.131 ( 0.000 0.000 -27.789) 27.789 1.131 ( 0.000 0.000 27.789) 27.789 1.918 ( 0.000 0.000 -34.010) 34.010 1.918 ( 0.000 0.000 34.010) 34.010 2.033 ( 0.000 0.000 -17.664) 17.664 2.033 ( 0.000 0.000 17.664) 17.664 2.081 ( 0.000 0.000 -1.529) 1.529 2.081 ( 0.000 0.000 1.529) 1.529 2.346 ( 0.000 0.000 -5.273) 5.273 2.346 ( 0.000 0.000 5.273) 5.273 2.428 ( 0.000 0.000 -1.697) 1.697 2.428 ( 0.000 0.000 1.697) 1.697 2.462 ( 0.000 0.000 -8.343) 8.343 2.462 ( 0.000 0.000 8.343) 8.343 2.758 ( 0.000 0.000 -0.670) 0.670 2.758 ( 0.000 0.000 0.670) 0.670 3.536 ( 0.000 0.000 -19.334) 19.334 3.536 ( 0.000 0.000 19.334) 19.334 3.761 ( 0.000 0.000 -15.658) 15.658 3.761 ( 0.000 0.000 15.658) 15.658 3.853 ( 0.000 0.000 -3.563) 3.563 3.853 ( 0.000 0.000 3.563) 3.563 4.057 ( 0.000 0.000 -1.217) 1.217 4.057 ( 0.000 0.000 1.217) 1.217 4.075 ( 0.000 0.000 -5.124) 5.124 4.075 ( 0.000 0.000 5.124) 5.124 4.694 ( 0.000 0.000 -4.152) 4.152 4.694 ( 0.000 0.000 4.152) 4.152 4.924 ( 0.000 0.000 -4.236) 4.236 4.924 ( 0.000 0.000 4.236) 4.236 5.288 ( 0.000 0.000 -3.550) 3.550 5.288 ( 0.000 0.000 3.550) 3.550 5.651 ( 0.000 0.000 -5.718) 5.718 5.651 ( 0.000 0.000 5.718) 5.718 5.781 ( 0.000 0.000 -0.575) 0.575 5.781 ( 0.000 0.000 0.575) 0.575 5.968 ( 0.000 0.000 -2.977) 2.977 5.968 ( 0.000 0.000 2.977) 2.977 5.994 ( 0.000 0.000 -11.934) 11.934 5.994 ( 0.000 0.000 11.934) 11.934 6.061 ( 0.000 0.000 -3.042) 3.042 6.061 ( 0.000 0.000 3.042) 3.042 6.401 ( 0.000 0.000 -0.716) 0.716 6.401 ( 0.000 0.000 0.716) 0.716 6.490 ( 0.000 0.000 -0.589) 0.589 6.490 ( 0.000 0.000 0.589) 0.589 6.532 ( 0.000 0.000 -2.258) 2.258 6.532 ( 0.000 0.000 2.258) 2.258 6.677 ( 0.000 0.000 -2.616) 2.616 6.677 ( 0.000 0.000 2.616) 2.616 6.734 ( 0.000 0.000 -1.375) 1.375 6.734 ( 0.000 0.000 1.375) 1.375 6.841 ( 0.000 0.000 -1.103) 1.103 6.841 ( 0.000 0.000 1.103) 1.103 6.916 ( 0.000 0.000 -0.366) 0.366 6.916 ( 0.000 0.000 0.366) 0.366 7.037 ( 0.000 0.000 -5.360) 5.360 7.037 ( 0.000 0.000 5.360) 5.360 7.084 ( 0.000 0.000 -2.543) 2.543 7.084 ( 0.000 0.000 2.543) 2.543 7.196 ( 0.000 0.000 -0.283) 0.283 7.196 ( 0.000 0.000 0.283) 0.283 7.235 ( 0.000 0.000 -9.119) 9.119 7.235 ( 0.000 0.000 9.119) 9.119 7.410 ( 0.000 0.000 -4.519) 4.519 7.410 ( 0.000 0.000 4.519) 4.519 7.873 ( 0.000 0.000 -7.467) 7.467 7.873 ( 0.000 0.000 7.467) 7.467 7.937 ( 0.000 0.000 -3.736) 3.736 7.937 ( 0.000 0.000 3.736) 3.736 8.559 ( 0.000 0.000 -6.478) 6.478 8.559 ( 0.000 0.000 6.478) 6.478 8.725 ( 0.000 0.000 -3.925) 3.925 8.725 ( 0.000 0.000 3.925) 3.925 9.122 ( 0.000 0.000 -4.149) 4.149 9.122 ( 0.000 0.000 4.149) 4.149 9.382 ( 0.000 0.000 -1.912) 1.912 9.382 ( 0.000 0.000 1.912) 1.912 9.669 ( 0.000 0.000 -2.461) 2.461 9.669 ( 0.000 0.000 2.461) 2.461 9.870 ( 0.000 0.000 -9.805) 9.805 9.870 ( 0.000 0.000 9.805) 9.805 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 18.381 0.000 -14.342) 23.315 1.062 ( 18.381 0.000 14.342) 23.315 1.148 ( 5.680 0.000 -22.701) 23.401 1.148 ( 5.680 0.000 22.701) 23.401 1.838 ( -20.453 0.000 -6.849) 21.570 1.838 ( -20.453 0.000 6.849) 21.570 1.889 ( -17.224 0.000 -2.257) 17.371 1.889 ( -17.224 0.000 2.257) 17.371 2.144 ( 12.610 0.000 -19.036) 22.834 2.144 ( 12.610 0.000 19.036) 22.834 2.301 ( 14.961 0.000 -10.270) 18.147 2.301 ( 14.961 0.000 10.270) 18.147 2.426 ( -0.074 0.000 -0.677) 0.681 2.426 ( -0.074 0.000 0.677) 0.681 2.723 ( 11.852 0.000 -5.717) 13.159 2.723 ( 11.852 0.000 5.717) 13.159 2.833 ( 5.162 0.000 -0.295) 5.171 2.833 ( 5.162 0.000 0.295) 5.171 3.420 ( -11.266 0.000 -16.776) 20.208 3.420 ( -11.266 0.000 16.776) 20.208 3.675 ( -9.366 0.000 -14.468) 17.235 3.675 ( -9.366 0.000 14.468) 17.235 3.799 ( -16.668 0.000 -10.808) 19.865 3.799 ( -16.668 0.000 10.808) 19.865 3.870 ( 1.637 0.000 -2.830) 3.269 3.870 ( 1.637 0.000 2.830) 3.269 4.035 ( -1.966 0.000 -1.057) 2.232 4.035 ( -1.966 0.000 1.057) 2.232 4.887 ( 11.874 0.000 -4.447) 12.679 4.887 ( 11.874 0.000 4.447) 12.679 5.029 ( 10.041 0.000 -6.914) 12.191 5.029 ( 10.041 0.000 6.914) 12.191 5.318 ( -1.278 0.000 -4.935) 5.098 5.318 ( -1.278 0.000 4.935) 5.098 5.515 ( -8.061 0.000 -2.567) 8.460 5.515 ( -8.061 0.000 2.567) 8.460 5.809 ( 4.744 0.000 -0.544) 4.775 5.809 ( 4.744 0.000 0.544) 4.775 5.979 ( 1.093 0.000 -2.979) 3.173 5.979 ( 1.093 0.000 2.979) 3.173 6.045 ( -1.442 0.000 -3.041) 3.366 6.045 ( -1.442 0.000 3.041) 3.366 6.052 ( 0.192 0.000 -5.941) 5.944 6.052 ( 0.192 0.000 5.941) 5.944 6.401 ( 0.048 0.000 -0.520) 0.522 6.401 ( 0.048 0.000 0.520) 0.522 6.472 ( -0.583 0.000 -0.551) 0.802 6.472 ( -0.583 0.000 0.551) 0.802 6.490 ( -0.009 0.000 -0.420) 0.421 6.490 ( -0.009 0.000 0.420) 0.421 6.632 ( -3.344 0.000 -2.879) 4.413 6.632 ( -3.344 0.000 2.879) 4.413 6.807 ( 3.692 0.000 -0.496) 3.725 6.807 ( 3.692 0.000 0.496) 3.725 6.852 ( 1.003 0.000 -0.934) 1.371 6.852 ( 1.003 0.000 0.934) 1.371 6.913 ( -0.301 0.000 -0.342) 0.456 6.913 ( -0.301 0.000 0.342) 0.456 7.037 ( -3.213 0.000 -8.644) 9.222 7.037 ( -3.213 0.000 8.644) 9.222 7.081 ( -0.245 0.000 -1.882) 1.898 7.081 ( -0.245 0.000 1.882) 1.898 7.188 ( -2.337 0.000 -3.391) 4.118 7.188 ( -2.337 0.000 3.391) 4.118 7.194 ( -0.133 0.000 -0.312) 0.339 7.194 ( -0.133 0.000 0.312) 0.339 7.380 ( -1.461 0.000 -3.686) 3.965 7.380 ( -1.461 0.000 3.686) 3.965 7.893 ( 1.811 0.000 -6.537) 6.783 7.893 ( 1.811 0.000 6.537) 6.783 7.965 ( 1.421 0.000 -1.357) 1.965 7.965 ( 1.421 0.000 1.357) 1.965 8.575 ( 1.096 0.000 -5.395) 5.506 8.575 ( 1.096 0.000 5.395) 5.506 8.748 ( 1.610 0.000 -4.595) 4.869 8.748 ( 1.610 0.000 4.595) 4.869 9.087 ( 0.122 0.000 -0.645) 0.656 9.087 ( 0.122 0.000 0.645) 0.656 9.327 ( -6.165 0.000 -5.938) 8.560 9.327 ( -6.165 0.000 5.938) 8.560 9.746 ( 5.609 0.000 -7.170) 9.103 9.746 ( 5.609 0.000 7.170) 9.103 9.920 ( 3.666 0.000 -8.606) 9.354 9.920 ( 3.666 0.000 8.606) 9.354 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 0.000 0.000 -0.000) 0.000 1.384 ( -0.000 0.000 0.000) 0.000 1.434 ( -0.000 0.000 -0.000) 0.000 1.434 ( 0.000 0.000 -0.000) 0.000 1.440 ( 0.000 0.000 -0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.533 ( -0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 -0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.426 ( -0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 -0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.998 ( -0.000 0.000 -0.000) 0.000 2.998 ( -0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 -0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.586 ( -0.000 0.000 -0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.628 ( -0.000 0.000 0.000) 0.000 3.895 ( -0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 5.050 ( -0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.130 ( 0.000 0.000 -0.000) 0.000 5.130 ( 0.000 0.000 0.000) 0.000 5.318 ( -0.000 0.000 -0.000) 0.000 5.318 ( -0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 -0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 6.002 ( -0.000 0.000 -0.000) 0.000 6.002 ( 0.000 0.000 0.000) 0.000 6.010 ( -0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.018 ( 0.000 0.000 -0.000) 0.000 6.018 ( -0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.505 ( 0.000 0.000 0.000) 0.000 6.505 ( 0.000 0.000 0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 6.838 ( 0.000 0.000 0.000) 0.000 6.838 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 0.000 -0.000) 0.000 7.367 ( 0.000 0.000 0.000) 0.000 7.927 ( 0.000 0.000 0.000) 0.000 7.927 ( 0.000 0.000 0.000) 0.000 7.966 ( -0.000 0.000 -0.000) 0.000 7.966 ( 0.000 0.000 -0.000) 0.000 8.587 ( 0.000 0.000 0.000) 0.000 8.587 ( 0.000 0.000 0.000) 0.000 8.764 ( 0.000 0.000 0.000) 0.000 8.764 ( 0.000 0.000 0.000) 0.000 9.152 ( -0.000 0.000 -0.000) 0.000 9.152 ( 0.000 0.000 0.000) 0.000 9.202 ( 0.000 0.000 0.000) 0.000 9.202 ( 0.000 0.000 0.000) 0.000 9.809 ( 0.000 0.000 -0.000) 0.000 9.809 ( 0.000 0.000 0.000) 0.000 9.962 ( 0.000 0.000 -0.000) 0.000 9.962 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.000 15.070 -22.816) 27.343 1.289 ( 0.000 15.070 22.816) 27.343 1.320 ( 0.000 30.214 -15.729) 34.063 1.320 ( 0.000 30.214 15.729) 34.063 1.976 ( 0.000 12.591 -21.952) 25.307 1.976 ( 0.000 12.591 21.952) 25.307 2.035 ( 0.000 3.808 -8.176) 9.019 2.035 ( 0.000 3.808 8.176) 9.019 2.310 ( 0.000 1.354 -1.499) 2.020 2.310 ( 0.000 1.354 1.499) 2.020 2.360 ( 0.000 11.736 -13.701) 18.040 2.360 ( 0.000 11.736 13.701) 18.040 2.510 ( 0.000 11.057 -10.295) 15.107 2.510 ( 0.000 11.057 10.295) 15.107 2.623 ( 0.000 15.305 -3.106) 15.617 2.623 ( 0.000 15.305 3.106) 15.617 2.964 ( 0.000 18.392 -0.810) 18.410 2.964 ( 0.000 18.392 0.810) 18.410 3.516 ( 0.000 -0.538 -16.849) 16.858 3.516 ( 0.000 -0.538 16.849) 16.858 3.725 ( 0.000 -4.945 -2.143) 5.389 3.725 ( 0.000 -4.945 2.143) 5.389 3.770 ( 0.000 -2.443 -15.993) 16.178 3.770 ( 0.000 -2.443 15.993) 16.178 4.110 ( 0.000 9.130 -0.750) 9.161 4.110 ( 0.000 9.130 0.750) 9.161 4.326 ( 0.000 16.400 -1.577) 16.476 4.326 ( 0.000 16.400 1.577) 16.476 4.710 ( 0.000 1.750 -3.998) 4.364 4.710 ( 0.000 1.750 3.998) 4.364 4.886 ( 0.000 -2.573 -2.186) 3.376 4.886 ( 0.000 -2.573 2.186) 3.376 5.279 ( 0.000 -0.700 -4.475) 4.529 5.279 ( 0.000 -0.700 4.475) 4.529 5.481 ( 0.000 -10.293 -1.545) 10.408 5.481 ( 0.000 -10.293 1.545) 10.408 5.736 ( 0.000 -4.059 -0.739) 4.126 5.736 ( 0.000 -4.059 0.739) 4.126 5.924 ( 0.000 -5.142 -10.943) 12.091 5.924 ( 0.000 -5.142 10.943) 12.091 6.085 ( 0.000 3.897 -2.056) 4.406 6.085 ( 0.000 3.897 2.056) 4.406 6.181 ( 0.000 11.102 -2.681) 11.421 6.181 ( 0.000 11.102 2.681) 11.421 6.438 ( 0.000 2.151 -0.735) 2.273 6.438 ( 0.000 2.151 0.735) 2.273 6.451 ( 0.000 2.922 -0.364) 2.945 6.451 ( 0.000 2.922 0.364) 2.945 6.601 ( 0.000 2.527 -0.579) 2.593 6.601 ( 0.000 2.527 0.579) 2.593 6.626 ( 0.000 -3.734 -3.317) 4.995 6.626 ( 0.000 -3.734 3.317) 4.995 6.791 ( 0.000 4.832 -1.332) 5.012 6.791 ( 0.000 4.832 1.332) 5.012 6.861 ( 0.000 -3.232 -1.692) 3.648 6.861 ( 0.000 -3.232 1.692) 3.648 6.911 ( 0.000 3.323 -1.361) 3.591 6.911 ( 0.000 3.323 1.361) 3.591 6.993 ( 0.000 8.419 -0.066) 8.419 6.993 ( 0.000 8.419 0.066) 8.419 7.179 ( 0.000 -0.179 -2.943) 2.948 7.179 ( 0.000 -0.179 2.943) 2.948 7.283 ( 0.000 5.282 -5.077) 7.327 7.283 ( 0.000 5.282 5.077) 7.327 7.345 ( 0.000 8.819 -2.420) 9.145 7.345 ( 0.000 8.819 2.420) 9.145 7.545 ( 0.000 8.652 -13.160) 15.749 7.545 ( 0.000 8.652 13.160) 15.749 7.858 ( 0.000 -1.631 -8.544) 8.698 7.858 ( 0.000 -1.631 8.544) 8.698 7.949 ( 0.000 1.852 -2.186) 2.865 7.949 ( 0.000 1.852 2.186) 2.865 8.525 ( 0.000 -3.150 -5.501) 6.339 8.525 ( 0.000 -3.150 5.501) 6.339 8.705 ( 0.000 -2.140 -2.815) 3.536 8.705 ( 0.000 -2.140 2.815) 3.536 9.090 ( 0.000 -3.812 -4.393) 5.816 9.090 ( 0.000 -3.812 4.393) 5.816 9.293 ( 0.000 -8.644 -1.468) 8.768 9.293 ( 0.000 -8.644 1.468) 8.768 9.620 ( 0.000 -6.485 -7.084) 9.604 9.620 ( 0.000 -6.485 7.084) 9.604 9.820 ( 0.000 -2.756 -9.881) 10.258 9.820 ( 0.000 -2.756 9.881) 10.258 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 2.716 12.976 -19.685) 23.733 1.276 ( 2.716 12.976 19.685) 23.733 1.454 ( 11.866 27.490 -13.149) 32.702 1.454 ( 11.866 27.490 13.149) 32.702 1.840 ( -16.601 5.979 -5.612) 18.516 1.840 ( -16.601 5.979 5.612) 18.516 2.074 ( -2.883 8.844 -5.702) 10.910 2.074 ( -2.883 8.844 5.702) 10.910 2.240 ( -4.137 11.214 -7.792) 14.268 2.240 ( -4.137 11.214 7.792) 14.268 2.368 ( 12.472 11.079 -15.072) 22.482 2.368 ( 12.472 11.079 15.072) 22.482 2.622 ( 7.130 10.490 -3.587) 13.181 2.622 ( 7.130 10.490 3.587) 13.181 2.746 ( 7.907 9.069 -7.982) 14.439 2.746 ( 7.907 9.069 7.982) 14.439 3.016 ( 4.095 15.701 -1.802) 16.326 3.016 ( 4.095 15.701 1.802) 16.326 3.432 ( -9.921 2.219 -18.276) 20.913 3.432 ( -9.921 2.219 18.276) 20.913 3.632 ( -6.917 -2.809 -10.149) 12.599 3.632 ( -6.917 -2.809 10.149) 12.599 3.728 ( -4.318 -1.267 -14.884) 15.550 3.728 ( -4.318 -1.267 14.884) 15.550 4.053 ( -5.124 11.277 -4.562) 13.200 4.053 ( -5.124 11.277 4.562) 13.200 4.151 ( -7.752 11.597 -1.183) 13.999 4.151 ( -7.752 11.597 1.183) 13.999 4.890 ( 10.489 0.254 -2.466) 10.778 4.890 ( 10.489 0.254 2.466) 10.778 5.006 ( 10.904 -1.116 -6.101) 12.544 5.006 ( 10.904 -1.116 6.101) 12.544 5.291 ( -2.657 -2.262 -5.128) 6.203 5.291 ( -2.657 -2.262 5.128) 6.203 5.417 ( -4.227 -6.446 -2.395) 8.072 5.417 ( -4.227 -6.446 2.395) 8.072 5.738 ( 3.060 -4.988 -0.916) 5.923 5.738 ( 3.060 -4.988 0.916) 5.923 5.949 ( -0.925 -5.893 -5.923) 8.406 5.949 ( -0.925 -5.893 5.923) 8.406 6.091 ( 1.627 2.947 -0.195) 3.372 6.091 ( 1.627 2.947 0.195) 3.372 6.199 ( 1.059 11.747 -2.447) 12.046 6.199 ( 1.059 11.747 2.447) 12.046 6.415 ( -0.360 2.542 -0.596) 2.636 6.415 ( -0.360 2.542 0.596) 2.636 6.461 ( -0.211 3.273 -0.247) 3.289 6.461 ( -0.211 3.273 0.247) 3.289 6.573 ( -0.480 1.790 -1.133) 2.172 6.573 ( -0.480 1.790 1.133) 2.172 6.631 ( -1.142 0.866 -1.969) 2.436 6.631 ( -1.142 0.866 1.969) 2.436 6.795 ( 0.015 0.502 -1.705) 1.778 6.795 ( 0.015 0.502 1.705) 1.778 6.862 ( -0.252 -1.371 -0.845) 1.630 6.862 ( -0.252 -1.371 0.845) 1.630 6.941 ( 2.223 3.059 -0.591) 3.827 6.941 ( 2.223 3.059 0.591) 3.827 6.988 ( -0.425 7.208 -0.251) 7.224 6.988 ( -0.425 7.208 0.251) 7.224 7.187 ( 0.852 2.379 -2.207) 3.355 7.187 ( 0.852 2.379 2.207) 3.355 7.274 ( -0.749 6.406 -4.426) 7.822 7.274 ( -0.749 6.406 4.426) 7.822 7.335 ( -0.513 5.860 -3.371) 6.780 7.335 ( -0.513 5.860 3.371) 6.780 7.466 ( -6.016 10.481 -9.886) 15.614 7.466 ( -6.016 10.481 9.886) 15.614 7.880 ( 2.184 -1.443 -6.897) 7.377 7.880 ( 2.184 -1.443 6.897) 7.377 7.965 ( 0.386 0.323 -2.308) 2.362 7.965 ( 0.386 0.323 2.308) 2.362 8.539 ( 1.037 -3.394 -4.684) 5.876 8.539 ( 1.037 -3.394 4.684) 5.876 8.725 ( 1.513 -2.480 -3.260) 4.367 8.725 ( 1.513 -2.480 3.260) 4.367 9.065 ( -0.433 -2.476 -2.258) 3.379 9.065 ( -0.433 -2.476 2.258) 3.379 9.236 ( -5.350 -8.473 -4.712) 11.074 9.236 ( -5.350 -8.473 4.712) 11.074 9.665 ( 3.358 -8.284 -7.171) 11.460 9.665 ( 3.358 -8.284 7.171) 11.460 9.855 ( 2.455 -5.266 -7.924) 9.826 9.855 ( 2.455 -5.266 7.924) 9.826 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 0.000 9.927 0.000) 9.927 1.439 ( -0.000 9.927 0.000) 9.927 1.469 ( 0.000 6.797 -0.000) 6.797 1.469 ( 0.000 6.797 0.000) 6.797 1.800 ( -0.000 26.458 -0.000) 26.458 1.800 ( 0.000 26.458 0.000) 26.458 1.813 ( -0.000 18.955 0.000) 18.955 1.813 ( 0.000 18.955 0.000) 18.955 2.260 ( 0.000 1.666 0.000) 1.666 2.260 ( 0.000 1.666 0.000) 1.666 2.560 ( 0.000 4.182 -0.000) 4.182 2.560 ( 0.000 4.182 0.000) 4.182 2.685 ( -0.000 19.427 0.000) 19.427 2.685 ( 0.000 19.427 0.000) 19.427 2.915 ( 0.000 2.019 0.000) 2.019 2.915 ( -0.000 2.019 0.000) 2.019 3.126 ( 0.000 12.277 -0.000) 12.277 3.126 ( 0.000 12.277 -0.000) 12.277 3.131 ( 0.000 8.451 0.000) 8.451 3.131 ( -0.000 8.451 0.000) 8.451 3.580 ( -0.000 -0.156 -0.000) 0.156 3.580 ( 0.000 -0.156 0.000) 0.156 3.656 ( 0.000 3.740 0.000) 3.740 3.656 ( -0.000 3.740 0.000) 3.740 4.002 ( 0.000 9.701 0.000) 9.701 4.002 ( 0.000 9.701 0.000) 9.701 4.083 ( 0.000 7.716 0.000) 7.716 4.083 ( 0.000 7.716 0.000) 7.716 5.036 ( 0.000 -1.141 0.000) 1.141 5.036 ( 0.000 -1.141 0.000) 1.141 5.129 ( 0.000 -0.012 -0.000) 0.012 5.129 ( 0.000 -0.012 0.000) 0.012 5.267 ( 0.000 -3.106 -0.000) 3.106 5.267 ( -0.000 -3.106 0.000) 3.106 5.312 ( -0.000 -4.921 -0.000) 4.921 5.312 ( 0.000 -4.921 0.000) 4.921 5.834 ( -0.000 -6.148 0.000) 6.148 5.834 ( 0.000 -6.148 0.000) 6.148 5.892 ( 0.000 -5.656 0.000) 5.656 5.892 ( 0.000 -5.656 0.000) 5.656 6.119 ( 0.000 2.246 0.000) 2.246 6.119 ( 0.000 2.246 0.000) 2.246 6.207 ( 0.000 13.317 0.000) 13.317 6.207 ( 0.000 13.317 0.000) 13.317 6.433 ( -0.000 2.267 -0.000) 2.267 6.433 ( 0.000 2.267 0.000) 2.267 6.440 ( -0.000 1.289 0.000) 1.289 6.440 ( 0.000 1.289 0.000) 1.289 6.588 ( 0.000 2.941 -0.000) 2.941 6.588 ( 0.000 2.941 0.000) 2.941 6.600 ( -0.000 2.968 0.000) 2.968 6.600 ( 0.000 2.968 0.000) 2.968 6.783 ( 0.000 -1.226 0.000) 1.226 6.783 ( 0.000 -1.226 0.000) 1.226 6.863 ( 0.000 -0.582 0.000) 0.582 6.863 ( 0.000 -0.582 0.000) 0.582 6.972 ( -0.000 3.186 -0.000) 3.186 6.972 ( 0.000 3.186 0.000) 3.186 6.973 ( 0.000 7.700 -0.000) 7.700 6.973 ( -0.000 7.700 0.000) 7.700 7.209 ( 0.000 5.873 0.000) 5.873 7.209 ( 0.000 5.873 0.000) 5.873 7.254 ( -0.000 4.910 0.000) 4.910 7.254 ( 0.000 4.910 0.000) 4.910 7.351 ( -0.000 -1.484 -0.000) 1.484 7.351 ( 0.000 -1.484 0.000) 1.484 7.378 ( 0.000 16.760 -0.000) 16.760 7.378 ( 0.000 16.760 0.000) 16.760 7.925 ( 0.000 -0.208 0.000) 0.208 7.925 ( 0.000 -0.208 0.000) 0.208 7.947 ( -0.000 -1.644 -0.000) 1.644 7.947 ( 0.000 -1.644 -0.000) 1.644 8.551 ( 0.000 -3.438 0.000) 3.438 8.551 ( 0.000 -3.438 0.000) 3.438 8.742 ( 0.000 -2.372 0.000) 2.372 8.742 ( 0.000 -2.372 0.000) 2.372 9.108 ( -0.000 -3.701 -0.000) 3.701 9.108 ( 0.000 -3.701 0.000) 3.701 9.130 ( 0.000 -6.934 0.000) 6.934 9.130 ( 0.000 -6.934 0.000) 6.934 9.705 ( 0.000 -9.565 0.000) 9.565 9.705 ( 0.000 -9.565 0.000) 9.565 9.882 ( 0.000 -7.358 -0.000) 7.358 9.882 ( 0.000 -7.358 0.000) 7.358 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.000 20.158 -11.759) 23.337 1.662 ( 0.000 20.158 11.759) 23.337 1.726 ( 0.000 13.839 -20.640) 24.850 1.726 ( 0.000 13.839 20.640) 24.850 2.119 ( 0.000 5.707 -5.251) 7.755 2.119 ( 0.000 5.707 5.251) 7.755 2.310 ( 0.000 7.323 -3.423) 8.084 2.310 ( 0.000 7.323 3.423) 8.084 2.467 ( 0.000 7.202 -2.776) 7.719 2.467 ( 0.000 7.202 2.776) 7.719 2.590 ( 0.000 27.947 -5.507) 28.485 2.590 ( 0.000 27.947 5.507) 28.485 2.904 ( 0.000 18.446 -6.834) 19.671 2.904 ( 0.000 18.446 6.834) 19.671 2.976 ( 0.000 21.551 -3.503) 21.834 2.976 ( 0.000 21.551 3.503) 21.834 3.362 ( 0.000 18.316 -0.746) 18.331 3.362 ( 0.000 18.316 0.746) 18.331 3.547 ( 0.000 3.112 -18.136) 18.401 3.547 ( 0.000 3.112 18.136) 18.401 3.620 ( 0.000 -3.965 -5.651) 6.903 3.620 ( 0.000 -3.965 5.651) 6.903 3.860 ( 0.000 13.053 -12.110) 17.805 3.860 ( 0.000 13.053 12.110) 17.805 4.352 ( 0.000 14.455 -5.504) 15.467 4.352 ( 0.000 14.455 5.504) 15.467 4.660 ( 0.000 14.207 -1.403) 14.276 4.660 ( 0.000 14.207 1.403) 14.276 4.779 ( 0.000 7.153 -3.334) 7.892 4.779 ( 0.000 7.153 3.334) 7.892 4.886 ( 0.000 3.930 -2.109) 4.460 4.886 ( 0.000 3.930 2.109) 4.460 5.276 ( 0.000 0.850 -5.765) 5.828 5.276 ( 0.000 0.850 5.765) 5.828 5.325 ( 0.000 -5.645 -0.426) 5.661 5.325 ( 0.000 -5.645 0.426) 5.661 5.635 ( 0.000 -5.671 -1.070) 5.771 5.635 ( 0.000 -5.671 1.070) 5.771 5.794 ( 0.000 -8.358 -10.954) 13.779 5.794 ( 0.000 -8.358 10.954) 13.779 6.078 ( 0.000 -2.195 -1.489) 2.652 6.078 ( 0.000 -2.195 1.489) 2.652 6.346 ( 0.000 1.450 -0.157) 1.459 6.346 ( 0.000 1.450 0.157) 1.459 6.516 ( 0.000 -1.019 -1.703) 1.984 6.516 ( 0.000 -1.019 1.703) 1.984 6.533 ( 0.000 3.522 -1.794) 3.953 6.533 ( 0.000 3.522 1.794) 3.953 6.616 ( 0.000 10.991 -2.459) 11.263 6.616 ( 0.000 10.991 2.459) 11.263 6.647 ( 0.000 2.110 -0.648) 2.207 6.647 ( 0.000 2.110 0.648) 2.207 6.855 ( 0.000 3.008 -0.240) 3.018 6.855 ( 0.000 3.008 0.240) 3.018 6.910 ( 0.000 2.280 -1.535) 2.749 6.910 ( 0.000 2.280 1.535) 2.749 6.956 ( 0.000 4.810 -2.526) 5.433 6.956 ( 0.000 4.810 2.526) 5.433 7.108 ( 0.000 -2.306 -3.778) 4.426 7.108 ( 0.000 -2.306 3.778) 4.426 7.239 ( 0.000 8.395 -2.600) 8.789 7.239 ( 0.000 8.395 2.600) 8.789 7.407 ( 0.000 5.827 -1.477) 6.011 7.407 ( 0.000 5.827 1.477) 6.011 7.504 ( 0.000 6.199 -1.027) 6.284 7.504 ( 0.000 6.199 1.027) 6.284 7.672 ( 0.000 7.450 -3.988) 8.451 7.672 ( 0.000 7.450 3.988) 8.451 7.815 ( 0.000 -2.199 -6.463) 6.827 7.815 ( 0.000 -2.199 6.463) 6.827 7.990 ( 0.000 1.399 -1.299) 1.909 7.990 ( 0.000 1.399 1.299) 1.909 8.451 ( 0.000 -3.741 -2.548) 4.527 8.451 ( 0.000 -3.741 2.548) 4.527 8.638 ( 0.000 -4.344 -2.263) 4.898 8.638 ( 0.000 -4.344 2.263) 4.898 8.945 ( 0.000 -10.987 -5.513) 12.292 8.945 ( 0.000 -10.987 5.513) 12.292 9.077 ( 0.000 -11.526 -0.317) 11.530 9.077 ( 0.000 -11.526 0.317) 11.530 9.396 ( 0.000 -13.887 -5.855) 15.071 9.396 ( 0.000 -13.887 5.855) 15.071 9.799 ( 0.000 -0.750 -14.130) 14.150 9.799 ( 0.000 -0.750 14.130) 14.150 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.100 18.445 -13.804) 23.039 1.609 ( 0.100 18.445 13.804) 23.039 1.855 ( 4.979 14.251 -13.796) 20.450 1.855 ( 4.979 14.251 13.796) 20.450 2.010 ( -7.637 9.213 -8.708) 14.800 2.010 ( -7.637 9.213 8.708) 14.800 2.242 ( 0.493 7.322 -4.944) 8.849 2.242 ( 0.493 7.322 4.944) 8.849 2.529 ( -5.704 15.293 -3.135) 16.621 2.529 ( -5.704 15.293 3.135) 16.621 2.691 ( 6.485 7.331 -6.809) 11.923 2.691 ( 6.485 7.331 6.809) 11.923 2.829 ( 7.384 26.876 -9.346) 29.397 2.829 ( 7.384 26.876 9.346) 29.397 3.113 ( 4.557 19.409 -7.666) 21.359 3.113 ( 4.557 19.409 7.666) 21.359 3.356 ( -0.604 16.421 -0.967) 16.460 3.356 ( -0.604 16.421 0.967) 16.460 3.512 ( -4.384 3.697 -18.445) 19.316 3.512 ( -4.384 3.697 18.445) 19.316 3.611 ( -0.116 1.719 -9.004) 9.168 3.611 ( -0.116 1.719 9.004) 9.168 3.830 ( -1.703 13.670 -9.116) 16.519 3.830 ( -1.703 13.670 9.116) 16.519 4.293 ( -4.217 13.617 -3.959) 14.795 4.293 ( -4.217 13.617 3.959) 14.795 4.457 ( -11.564 17.714 -3.073) 21.376 4.457 ( -11.564 17.714 3.073) 21.376 4.907 ( 8.093 2.299 -2.757) 8.854 4.907 ( 8.093 2.299 2.757) 8.854 5.028 ( 9.713 3.588 -6.155) 12.045 5.028 ( 9.713 3.588 6.155) 12.045 5.247 ( -4.126 -1.996 -4.353) 6.321 5.247 ( -4.126 -1.996 4.353) 6.321 5.327 ( -0.737 -2.256 -3.387) 4.136 5.327 ( -0.737 -2.256 3.387) 4.136 5.624 ( 1.267 -6.321 -0.612) 6.476 5.624 ( 1.267 -6.321 0.612) 6.476 5.799 ( -0.963 -9.080 -6.760) 11.362 5.799 ( -0.963 -9.080 6.760) 11.362 6.082 ( 0.802 -1.693 -1.165) 2.206 6.082 ( 0.802 -1.693 1.165) 2.206 6.354 ( 0.174 -0.623 -0.246) 0.692 6.354 ( 0.174 -0.623 0.246) 0.692 6.493 ( -0.744 3.722 -1.181) 3.975 6.493 ( -0.744 3.722 1.181) 3.975 6.551 ( 0.732 2.129 -1.554) 2.736 6.551 ( 0.732 2.129 1.554) 2.736 6.619 ( 0.257 8.690 -2.139) 8.953 6.619 ( 0.257 8.690 2.139) 8.953 6.656 ( 0.473 2.227 -0.838) 2.426 6.656 ( 0.473 2.227 0.838) 2.426 6.848 ( -0.152 4.195 -0.919) 4.297 6.848 ( -0.152 4.195 0.919) 4.297 6.909 ( -0.285 3.206 -1.414) 3.515 6.909 ( -0.285 3.206 1.414) 3.515 6.993 ( 3.211 3.594 -0.711) 4.872 6.993 ( 3.211 3.594 0.711) 4.872 7.116 ( 0.375 1.391 -2.885) 3.225 7.116 ( 0.375 1.391 2.885) 3.225 7.247 ( 0.777 3.314 -2.041) 3.969 7.247 ( 0.777 3.314 2.041) 3.969 7.384 ( -1.491 6.312 -1.971) 6.778 7.384 ( -1.491 6.312 1.971) 6.778 7.478 ( -2.452 8.364 -2.063) 8.957 7.478 ( -2.452 8.364 2.063) 8.957 7.657 ( -1.272 8.565 -3.608) 9.380 7.657 ( -1.272 8.565 3.608) 9.380 7.843 ( 2.798 -1.961 -5.244) 6.259 7.843 ( 2.798 -1.961 5.244) 6.259 7.972 ( -1.979 0.055 -1.587) 2.537 7.972 ( -1.979 0.055 1.587) 2.537 8.456 ( 0.480 -4.414 -2.345) 5.021 8.456 ( 0.480 -4.414 2.345) 5.021 8.643 ( 0.413 -5.776 -1.725) 6.042 8.643 ( 0.413 -5.776 1.725) 6.042 8.944 ( -0.078 -11.009 -4.598) 11.931 8.944 ( -0.078 -11.009 4.598) 11.931 9.064 ( -1.014 -6.239 -1.244) 6.442 9.064 ( -1.014 -6.239 1.244) 6.442 9.431 ( 3.088 -13.884 -6.221) 15.524 9.431 ( 3.088 -13.884 6.221) 15.524 9.757 ( -3.590 -4.361 -11.141) 12.491 9.757 ( -3.590 -4.361 11.141) 12.491 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 0.000 12.640 0.000) 12.640 1.671 ( 0.000 12.640 0.000) 12.640 1.753 ( -0.000 19.608 0.000) 19.608 1.753 ( 0.000 19.608 0.000) 19.608 2.070 ( 0.000 6.726 0.000) 6.726 2.070 ( 0.000 6.726 0.000) 6.726 2.222 ( -0.000 12.752 0.000) 12.752 2.222 ( 0.000 12.752 0.000) 12.752 2.424 ( 0.000 12.627 0.000) 12.627 2.424 ( 0.000 12.627 0.000) 12.627 2.754 ( 0.000 11.602 0.000) 11.602 2.754 ( 0.000 11.602 0.000) 11.602 3.053 ( -0.000 15.424 0.000) 15.424 3.053 ( 0.000 15.424 0.000) 15.424 3.072 ( -0.000 17.870 -0.000) 17.870 3.072 ( 0.000 17.870 -0.000) 17.870 3.386 ( 0.000 11.763 -0.000) 11.763 3.386 ( 0.000 11.763 0.000) 11.763 3.395 ( -0.000 15.348 -0.000) 15.348 3.395 ( 0.000 15.348 0.000) 15.348 3.620 ( 0.000 5.618 -0.000) 5.618 3.620 ( 0.000 5.618 0.000) 5.618 3.819 ( 0.000 12.827 0.000) 12.827 3.819 ( 0.000 12.827 0.000) 12.827 4.245 ( -0.000 14.138 0.000) 14.138 4.245 ( 0.000 14.138 0.000) 14.138 4.329 ( 0.000 17.627 0.000) 17.627 4.329 ( 0.000 17.627 0.000) 17.627 5.023 ( 0.000 0.493 0.000) 0.493 5.023 ( 0.000 0.493 0.000) 0.493 5.132 ( 0.000 0.369 -0.000) 0.369 5.132 ( 0.000 0.369 0.000) 0.369 5.236 ( -0.000 0.169 -0.000) 0.169 5.236 ( 0.000 0.169 0.000) 0.169 5.239 ( -0.000 -1.704 0.000) 1.704 5.239 ( -0.000 -1.704 0.000) 1.704 5.683 ( 0.000 -8.652 0.000) 8.652 5.683 ( -0.000 -8.652 0.000) 8.652 5.757 ( 0.000 -8.024 0.000) 8.024 5.757 ( 0.000 -8.024 0.000) 8.024 6.097 ( 0.000 -2.069 0.000) 2.069 6.097 ( 0.000 -2.069 0.000) 2.069 6.351 ( 0.000 -2.451 0.000) 2.451 6.351 ( 0.000 -2.451 0.000) 2.451 6.490 ( 0.000 6.366 0.000) 6.366 6.490 ( 0.000 6.366 0.000) 6.366 6.558 ( 0.000 3.460 0.000) 3.460 6.558 ( 0.000 3.460 0.000) 3.460 6.624 ( 0.000 4.836 0.000) 4.836 6.624 ( 0.000 4.836 0.000) 4.836 6.659 ( 0.000 3.567 0.000) 3.567 6.659 ( -0.000 3.567 0.000) 3.567 6.849 ( 0.000 5.669 0.000) 5.669 6.849 ( 0.000 5.669 0.000) 5.669 6.907 ( 0.000 3.135 0.000) 3.135 6.907 ( 0.000 3.135 0.000) 3.135 7.033 ( 0.000 3.357 0.000) 3.357 7.033 ( 0.000 3.357 0.000) 3.357 7.116 ( 0.000 4.702 0.000) 4.702 7.116 ( 0.000 4.702 0.000) 4.702 7.260 ( 0.000 -3.605 0.000) 3.605 7.260 ( 0.000 -3.605 0.000) 3.605 7.371 ( 0.000 8.047 0.000) 8.047 7.371 ( 0.000 8.047 0.000) 8.047 7.441 ( -0.000 11.149 0.000) 11.149 7.441 ( 0.000 11.149 0.000) 11.149 7.640 ( 0.000 9.481 0.000) 9.481 7.640 ( 0.000 9.481 0.000) 9.481 7.911 ( -0.000 -1.329 0.000) 1.329 7.911 ( 0.000 -1.329 0.000) 1.329 7.914 ( -0.000 -1.544 -0.000) 1.544 7.914 ( 0.000 -1.544 -0.000) 1.544 8.463 ( 0.000 -4.837 0.000) 4.837 8.463 ( 0.000 -4.837 0.000) 4.837 8.648 ( 0.000 -7.468 0.000) 7.468 8.648 ( 0.000 -7.468 0.000) 7.468 8.943 ( 0.000 -11.287 0.000) 11.287 8.943 ( 0.000 -11.287 0.000) 11.287 9.052 ( 0.000 -1.100 0.000) 1.100 9.052 ( 0.000 -1.100 0.000) 1.100 9.475 ( 0.000 -12.242 0.000) 12.242 9.475 ( 0.000 -12.242 0.000) 12.242 9.707 ( 0.000 -9.194 -0.000) 9.194 9.707 ( 0.000 -9.194 0.000) 9.194 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 0.000 9.981 -17.144) 19.838 1.941 ( 0.000 9.981 17.144) 19.838 2.053 ( 0.000 15.045 -2.117) 15.193 2.053 ( 0.000 15.045 2.117) 15.193 2.265 ( 0.000 10.435 -0.767) 10.463 2.265 ( 0.000 10.435 0.767) 10.463 2.493 ( 0.000 11.013 -4.797) 12.012 2.493 ( 0.000 11.013 4.797) 12.012 2.633 ( 0.000 10.883 -2.897) 11.262 2.633 ( 0.000 10.883 2.897) 11.262 2.980 ( 0.000 10.020 -3.613) 10.652 2.980 ( 0.000 10.020 3.613) 10.652 3.150 ( 0.000 7.059 -8.275) 10.877 3.150 ( 0.000 7.059 8.275) 10.877 3.443 ( 0.000 15.253 -4.654) 15.948 3.443 ( 0.000 15.253 4.654) 15.948 3.570 ( 0.000 3.351 -13.203) 13.622 3.570 ( 0.000 3.351 13.203) 13.622 3.659 ( 0.000 10.959 -9.594) 14.565 3.659 ( 0.000 10.959 9.594) 14.565 3.733 ( 0.000 18.837 -7.166) 20.154 3.733 ( 0.000 18.837 7.166) 20.154 4.188 ( 0.000 14.817 -1.940) 14.943 4.188 ( 0.000 14.817 1.940) 14.943 4.627 ( 0.000 10.055 -6.801) 12.139 4.627 ( 0.000 10.055 6.801) 12.139 4.863 ( 0.000 11.010 -0.569) 11.025 4.863 ( 0.000 11.010 0.569) 11.025 4.978 ( 0.000 7.864 -5.081) 9.363 4.978 ( 0.000 7.864 5.081) 9.363 5.103 ( 0.000 15.727 -0.098) 15.727 5.103 ( 0.000 15.727 0.098) 15.727 5.239 ( 0.000 -1.605 -0.171) 1.614 5.239 ( 0.000 -1.605 0.171) 1.614 5.337 ( 0.000 4.557 -4.606) 6.479 5.337 ( 0.000 4.557 4.606) 6.479 5.541 ( 0.000 -1.768 -0.035) 1.769 5.541 ( 0.000 -1.768 0.035) 1.769 5.590 ( 0.000 -10.569 -7.187) 12.781 5.590 ( 0.000 -10.569 7.187) 12.781 6.046 ( 0.000 -0.639 -2.473) 2.555 6.046 ( 0.000 -0.639 2.473) 2.555 6.282 ( 0.000 -5.052 -1.970) 5.422 6.282 ( 0.000 -5.052 1.970) 5.422 6.495 ( 0.000 0.631 -1.391) 1.528 6.495 ( 0.000 0.631 1.391) 1.528 6.570 ( 0.000 -1.129 -4.285) 4.431 6.570 ( 0.000 -1.129 4.285) 4.431 6.758 ( 0.000 1.761 -0.044) 1.762 6.758 ( 0.000 1.761 0.044) 1.762 6.778 ( 0.000 8.848 -2.832) 9.290 6.778 ( 0.000 8.848 2.832) 9.290 6.897 ( 0.000 1.146 -0.571) 1.281 6.897 ( 0.000 1.146 0.571) 1.281 6.975 ( 0.000 5.726 -0.593) 5.756 6.975 ( 0.000 5.726 0.593) 5.756 7.025 ( 0.000 -3.581 -4.232) 5.544 7.025 ( 0.000 -3.581 4.232) 5.544 7.087 ( 0.000 5.569 -0.776) 5.623 7.087 ( 0.000 5.569 0.776) 5.623 7.333 ( 0.000 1.592 -3.567) 3.906 7.333 ( 0.000 1.592 3.567) 3.906 7.455 ( 0.000 0.601 -0.302) 0.673 7.455 ( 0.000 0.601 0.302) 0.673 7.653 ( 0.000 6.796 -1.845) 7.042 7.653 ( 0.000 6.796 1.845) 7.042 7.738 ( 0.000 -3.338 -0.824) 3.438 7.738 ( 0.000 -3.338 0.824) 3.438 7.858 ( 0.000 6.774 -3.312) 7.540 7.858 ( 0.000 6.774 3.312) 7.540 8.013 ( 0.000 1.365 -0.130) 1.371 8.013 ( 0.000 1.365 0.130) 1.371 8.368 ( 0.000 -5.317 -0.595) 5.350 8.368 ( 0.000 -5.317 0.595) 5.350 8.560 ( 0.000 -3.082 -1.366) 3.371 8.560 ( 0.000 -3.082 1.366) 3.371 8.695 ( 0.000 -12.264 -2.090) 12.441 8.695 ( 0.000 -12.264 2.090) 12.441 8.861 ( 0.000 -9.440 -0.730) 9.468 8.861 ( 0.000 -9.440 0.730) 9.468 9.148 ( 0.000 -9.859 -0.184) 9.860 9.148 ( 0.000 -9.859 0.184) 9.860 9.748 ( 0.000 -4.894 -14.114) 14.939 9.748 ( 0.000 -4.894 14.114) 14.939 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -0.302 12.655 -10.435) 16.405 1.932 ( -0.302 12.655 10.435) 16.405 2.091 ( 2.403 9.479 -3.464) 10.374 2.091 ( 2.403 9.479 3.464) 10.374 2.244 ( -1.855 14.643 -6.269) 16.037 2.244 ( -1.855 14.643 6.269) 16.037 2.423 ( -1.841 11.785 -3.392) 12.400 2.423 ( -1.841 11.785 3.392) 12.400 2.730 ( -0.261 7.954 -0.894) 8.009 2.730 ( -0.261 7.954 0.894) 8.009 2.852 ( -1.476 7.896 -6.798) 10.523 2.852 ( -1.476 7.896 6.798) 10.523 3.304 ( 7.793 14.114 -3.937) 16.596 3.304 ( 7.793 14.114 3.937) 16.596 3.416 ( -2.537 8.115 -7.721) 11.485 3.416 ( -2.537 8.115 7.721) 11.485 3.563 ( 1.327 7.335 -12.058) 14.176 3.563 ( 1.327 7.335 12.058) 14.176 3.670 ( 0.327 12.120 -5.222) 13.201 3.670 ( 0.327 12.120 5.222) 13.201 3.770 ( 2.975 15.849 -10.663) 19.332 3.770 ( 2.975 15.849 10.663) 19.332 4.150 ( -3.466 13.974 -2.509) 14.615 4.150 ( -3.466 13.974 2.509) 14.615 4.584 ( -2.846 13.562 -5.196) 14.799 4.584 ( -2.846 13.562 5.196) 14.799 4.808 ( -5.216 14.876 -1.218) 15.811 4.808 ( -5.216 14.876 1.218) 15.811 5.005 ( 3.690 6.642 -5.127) 9.166 5.005 ( 3.690 6.642 5.127) 9.166 5.167 ( 4.162 10.643 -2.401) 11.677 5.167 ( 4.162 10.643 2.401) 11.677 5.208 ( -2.044 -0.191 -1.101) 2.329 5.208 ( -2.044 -0.191 1.101) 2.329 5.343 ( -0.692 3.544 -2.028) 4.141 5.343 ( -0.692 3.544 2.028) 4.141 5.512 ( -0.938 -3.168 -1.613) 3.677 5.512 ( -0.938 -3.168 1.613) 3.677 5.599 ( -0.221 -9.584 -3.652) 10.258 5.599 ( -0.221 -9.584 3.652) 10.258 6.060 ( 1.134 -0.318 -1.731) 2.093 6.060 ( 1.134 -0.318 1.731) 2.093 6.272 ( -0.833 -5.026 -1.602) 5.341 6.272 ( -0.833 -5.026 1.602) 5.341 6.510 ( 1.348 -0.434 -1.746) 2.248 6.510 ( 1.348 -0.434 1.746) 2.248 6.568 ( -0.369 -0.425 -3.810) 3.852 6.568 ( -0.369 -0.425 3.810) 3.852 6.761 ( 0.208 2.896 -0.322) 2.921 6.761 ( 0.208 2.896 0.322) 2.921 6.779 ( 0.068 7.897 -1.662) 8.070 6.779 ( 0.068 7.897 1.662) 8.070 6.906 ( 1.153 1.991 -1.687) 2.853 6.906 ( 1.153 1.991 1.687) 2.853 6.969 ( -0.663 2.923 -1.734) 3.463 6.969 ( -0.663 2.923 1.734) 3.463 7.057 ( 2.571 -0.608 -2.319) 3.516 7.057 ( 2.571 -0.608 2.319) 3.516 7.105 ( 1.146 2.601 -1.051) 3.030 7.105 ( 1.146 2.601 1.051) 3.030 7.303 ( -2.151 2.880 -2.184) 4.206 7.303 ( -2.151 2.880 2.184) 4.206 7.444 ( -1.146 -0.848 -0.453) 1.496 7.444 ( -1.146 -0.848 0.453) 1.496 7.657 ( 0.438 7.945 -1.354) 8.072 7.657 ( 0.438 7.945 1.354) 8.072 7.781 ( 4.014 -2.081 -1.124) 4.659 7.781 ( 4.014 -2.081 1.124) 4.659 7.837 ( -1.586 5.924 -2.506) 6.625 7.837 ( -1.586 5.924 2.506) 6.625 7.976 ( -3.713 0.869 -0.726) 3.882 7.976 ( -3.713 0.869 0.726) 3.882 8.374 ( 0.492 -3.936 -0.947) 4.078 8.374 ( 0.492 -3.936 0.947) 4.078 8.505 ( -3.374 -7.359 -2.317) 8.420 8.505 ( -3.374 -7.359 2.317) 8.420 8.701 ( 0.361 -11.565 -1.332) 11.647 8.701 ( 0.361 -11.565 1.332) 11.647 8.968 ( 7.404 -4.125 -0.829) 8.516 8.968 ( 7.404 -4.125 0.829) 8.516 9.172 ( 3.219 -10.923 -2.271) 11.612 9.172 ( 3.219 -10.923 2.271) 11.612 9.664 ( -7.793 -5.676 -11.898) 15.313 9.664 ( -7.793 -5.676 11.898) 15.313 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 0.000 12.499 0.000) 12.499 1.932 ( 0.000 12.499 0.000) 12.499 2.106 ( 0.000 10.097 -0.000) 10.097 2.106 ( 0.000 10.097 0.000) 10.097 2.234 ( -0.000 15.293 -0.000) 15.293 2.234 ( 0.000 15.293 0.000) 15.293 2.419 ( 0.000 9.804 0.000) 9.804 2.419 ( 0.000 9.804 0.000) 9.804 2.657 ( 0.000 10.492 0.000) 10.492 2.657 ( 0.000 10.492 0.000) 10.492 2.904 ( -0.000 5.366 0.000) 5.366 2.904 ( 0.000 5.366 0.000) 5.366 3.336 ( 0.000 8.387 -0.000) 8.387 3.336 ( 0.000 8.387 0.000) 8.387 3.422 ( 0.000 14.730 0.000) 14.730 3.422 ( 0.000 14.730 0.000) 14.730 3.600 ( 0.000 10.588 0.000) 10.588 3.600 ( 0.000 10.588 0.000) 10.588 3.668 ( 0.000 10.759 -0.000) 10.759 3.668 ( 0.000 10.759 0.000) 10.759 3.811 ( 0.000 12.908 0.000) 12.908 3.811 ( 0.000 12.908 0.000) 12.908 4.098 ( -0.000 12.879 0.000) 12.879 4.098 ( 0.000 12.879 0.000) 12.879 4.555 ( 0.000 15.952 0.000) 15.952 4.555 ( -0.000 15.952 0.000) 15.952 4.740 ( 0.000 18.918 0.000) 18.918 4.740 ( 0.000 18.918 0.000) 18.918 5.068 ( -0.000 3.821 -0.000) 3.821 5.068 ( 0.000 3.821 0.000) 3.821 5.145 ( 0.000 1.034 0.000) 1.034 5.145 ( 0.000 1.034 0.000) 1.034 5.271 ( 0.000 6.054 -0.000) 6.054 5.271 ( -0.000 6.054 0.000) 6.054 5.292 ( -0.000 6.457 0.000) 6.457 5.292 ( 0.000 6.457 0.000) 6.457 5.517 ( 0.000 -6.144 0.000) 6.144 5.517 ( 0.000 -6.144 0.000) 6.144 5.588 ( 0.000 -8.216 0.000) 8.216 5.588 ( 0.000 -8.216 0.000) 8.216 6.074 ( 0.000 -0.146 0.000) 0.146 6.074 ( 0.000 -0.146 0.000) 0.146 6.261 ( 0.000 -4.883 0.000) 4.883 6.261 ( 0.000 -4.883 0.000) 4.883 6.532 ( 0.000 -2.527 -0.000) 2.527 6.532 ( 0.000 -2.527 0.000) 2.527 6.558 ( -0.000 1.143 -0.000) 1.143 6.558 ( 0.000 1.143 0.000) 1.143 6.764 ( 0.000 4.135 0.000) 4.135 6.764 ( 0.000 4.135 0.000) 4.135 6.779 ( 0.000 7.017 -0.000) 7.017 6.779 ( 0.000 7.017 0.000) 7.017 6.932 ( 0.000 3.351 0.000) 3.351 6.932 ( 0.000 3.351 0.000) 3.351 6.952 ( -0.000 1.866 -0.000) 1.866 6.952 ( -0.000 1.866 0.000) 1.866 7.092 ( 0.000 -4.676 0.000) 4.676 7.092 ( 0.000 -4.676 0.000) 4.676 7.112 ( 0.000 3.866 0.000) 3.866 7.112 ( 0.000 3.866 0.000) 3.866 7.280 ( 0.000 4.794 0.000) 4.794 7.280 ( 0.000 4.794 0.000) 4.794 7.427 ( 0.000 -2.182 0.000) 2.182 7.427 ( 0.000 -2.182 0.000) 2.182 7.664 ( 0.000 8.523 0.000) 8.523 7.664 ( 0.000 8.523 0.000) 8.523 7.817 ( 0.000 6.947 0.000) 6.947 7.817 ( -0.000 6.947 0.000) 6.947 7.874 ( -0.000 -1.595 -0.000) 1.595 7.874 ( 0.000 -1.595 -0.000) 1.595 7.886 ( -0.000 -0.333 0.000) 0.333 7.886 ( 0.000 -0.333 0.000) 0.333 8.381 ( 0.000 -2.836 0.000) 2.836 8.381 ( -0.000 -2.836 0.000) 2.836 8.470 ( 0.000 -9.151 0.000) 9.151 8.470 ( 0.000 -9.151 0.000) 9.151 8.705 ( 0.000 -11.863 0.000) 11.863 8.705 ( 0.000 -11.863 0.000) 11.863 9.041 ( 0.000 -1.539 0.000) 1.539 9.041 ( 0.000 -1.539 0.000) 1.539 9.253 ( 0.000 -9.241 0.000) 9.241 9.253 ( 0.000 -9.241 0.000) 9.241 9.538 ( 0.000 -7.790 -0.000) 7.790 9.538 ( 0.000 -7.790 0.000) 7.790 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 0.000 7.055 -8.569) 11.100 2.110 ( 0.000 7.055 8.569) 11.100 2.242 ( 0.000 5.705 -5.401) 7.856 2.242 ( 0.000 5.705 5.401) 7.856 2.559 ( 0.000 16.989 -3.910) 17.433 2.559 ( 0.000 16.989 3.910) 17.433 2.715 ( 0.000 11.290 -4.312) 12.085 2.715 ( 0.000 11.290 4.312) 12.085 2.882 ( 0.000 12.294 -4.562) 13.113 2.882 ( 0.000 12.294 4.562) 13.113 3.105 ( 0.000 3.679 -4.415) 5.748 3.105 ( 0.000 3.679 4.415) 5.748 3.228 ( 0.000 2.594 -10.135) 10.462 3.228 ( 0.000 2.594 10.135) 10.462 3.505 ( 0.000 0.116 -12.380) 12.381 3.505 ( 0.000 0.116 12.380) 12.381 3.730 ( 0.000 6.880 -6.567) 9.511 3.730 ( 0.000 6.880 6.567) 9.511 3.887 ( 0.000 9.707 -0.243) 9.710 3.887 ( 0.000 9.707 0.243) 9.710 4.128 ( 0.000 15.218 -3.077) 15.526 4.128 ( 0.000 15.218 3.077) 15.526 4.397 ( 0.000 8.006 -1.150) 8.088 4.397 ( 0.000 8.006 1.150) 8.088 4.751 ( 0.000 3.225 -1.442) 3.532 4.751 ( 0.000 3.225 1.442) 3.532 4.942 ( 0.000 -5.364 -2.039) 5.739 4.942 ( 0.000 -5.364 2.039) 5.739 5.095 ( 0.000 3.119 -0.515) 3.161 5.095 ( 0.000 3.119 0.515) 3.161 5.158 ( 0.000 -1.651 -2.425) 2.933 5.158 ( 0.000 -1.651 2.425) 2.933 5.345 ( 0.000 -0.379 -1.592) 1.636 5.345 ( 0.000 -0.379 1.592) 1.636 5.393 ( 0.000 -4.691 -0.176) 4.694 5.393 ( 0.000 -4.691 0.176) 4.694 5.552 ( 0.000 20.580 -2.504) 20.732 5.552 ( 0.000 20.580 2.504) 20.732 5.757 ( 0.000 16.988 -0.599) 16.998 5.757 ( 0.000 16.988 0.599) 16.998 6.072 ( 0.000 4.393 -2.192) 4.909 6.072 ( 0.000 4.393 2.192) 4.909 6.208 ( 0.000 -1.784 -1.904) 2.609 6.208 ( 0.000 -1.784 1.904) 2.609 6.509 ( 0.000 0.325 -2.698) 2.718 6.509 ( 0.000 0.325 2.698) 2.718 6.548 ( 0.000 -0.844 -2.006) 2.177 6.548 ( 0.000 -0.844 2.006) 2.177 6.747 ( 0.000 -0.407 -3.230) 3.255 6.747 ( 0.000 -0.407 3.230) 3.255 6.888 ( 0.000 -0.351 -1.131) 1.184 6.888 ( 0.000 -0.351 1.131) 1.184 6.932 ( 0.000 1.800 -0.504) 1.869 6.932 ( 0.000 1.800 0.504) 1.869 6.978 ( 0.000 2.935 -0.569) 2.989 6.978 ( 0.000 2.935 0.569) 2.989 7.109 ( 0.000 5.714 -1.116) 5.822 7.109 ( 0.000 5.714 1.116) 5.822 7.165 ( 0.000 2.196 -1.591) 2.712 7.165 ( 0.000 2.196 1.591) 2.712 7.351 ( 0.000 0.615 -3.237) 3.295 7.351 ( 0.000 0.615 3.237) 3.295 7.479 ( 0.000 1.790 -0.879) 1.994 7.479 ( 0.000 1.790 0.879) 1.994 7.655 ( 0.000 -3.496 -0.694) 3.564 7.655 ( 0.000 -3.496 0.694) 3.564 7.717 ( 0.000 0.027 -0.043) 0.051 7.717 ( 0.000 0.027 0.043) 0.051 7.963 ( 0.000 3.839 -1.522) 4.130 7.963 ( 0.000 3.839 1.522) 4.130 8.022 ( 0.000 -1.326 -2.831) 3.126 8.022 ( 0.000 -1.326 2.831) 3.126 8.254 ( 0.000 -4.916 -0.462) 4.938 8.254 ( 0.000 -4.916 0.462) 4.938 8.432 ( 0.000 -9.074 -1.181) 9.151 8.432 ( 0.000 -9.074 1.181) 9.151 8.550 ( 0.000 -2.815 -1.189) 3.056 8.550 ( 0.000 -2.815 1.189) 3.056 8.741 ( 0.000 -3.158 -3.812) 4.950 8.741 ( 0.000 -3.158 3.812) 4.950 8.998 ( 0.000 -5.957 -3.018) 6.678 8.998 ( 0.000 -5.957 3.018) 6.678 9.594 ( 0.000 -10.427 -11.389) 15.441 9.594 ( 0.000 -10.427 11.389) 15.441 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 1.159 7.313 -7.035) 10.214 2.123 ( 1.159 7.313 7.035) 10.214 2.234 ( -0.761 5.268 -4.593) 7.031 2.234 ( -0.761 5.268 4.593) 7.031 2.568 ( 0.996 16.871 -4.570) 17.507 2.568 ( 0.996 16.871 4.570) 17.507 2.681 ( -2.377 12.905 -4.504) 13.873 2.681 ( -2.377 12.905 4.504) 13.873 2.897 ( -1.557 8.501 -2.921) 9.122 2.897 ( -1.557 8.501 2.921) 9.122 2.998 ( -2.003 7.041 -3.771) 8.234 2.998 ( -2.003 7.041 3.771) 8.234 3.424 ( 11.932 0.584 -7.925) 14.336 3.424 ( 11.932 0.584 7.925) 14.336 3.491 ( -0.745 3.063 -9.909) 10.399 3.491 ( -0.745 3.063 9.909) 10.399 3.727 ( -0.069 6.386 -5.569) 8.474 3.727 ( -0.069 6.386 5.569) 8.474 3.864 ( -2.939 6.176 -2.148) 7.169 3.864 ( -2.939 6.176 2.148) 7.169 4.104 ( -1.564 13.564 -3.073) 13.995 4.104 ( -1.564 13.564 3.073) 13.995 4.365 ( -3.198 9.368 -1.326) 9.987 4.365 ( -3.198 9.368 1.326) 9.987 4.748 ( 0.804 2.100 -2.027) 3.028 4.748 ( 0.804 2.100 2.027) 3.028 4.947 ( -0.811 0.519 -2.229) 2.428 4.947 ( -0.811 0.519 2.229) 2.428 5.112 ( 2.268 2.866 -0.767) 3.735 5.112 ( 2.268 2.866 0.767) 3.735 5.173 ( 1.047 -1.276 -2.405) 2.917 5.173 ( 1.047 -1.276 2.405) 2.917 5.316 ( -1.797 -2.993 -2.063) 4.055 5.316 ( -1.797 -2.993 2.063) 4.055 5.412 ( 0.461 -3.503 -1.140) 3.712 5.412 ( 0.461 -3.503 1.140) 3.712 5.547 ( -0.076 18.103 -1.503) 18.165 5.547 ( -0.076 18.103 1.503) 18.165 5.744 ( -1.138 20.355 -1.111) 20.417 5.744 ( -1.138 20.355 1.111) 20.417 6.081 ( 0.808 2.976 -1.755) 3.548 6.081 ( 0.808 2.976 1.755) 3.548 6.196 ( -0.994 -2.003 -1.674) 2.793 6.196 ( -0.994 -2.003 1.674) 2.793 6.498 ( -0.521 -0.352 -1.534) 1.658 6.498 ( -0.521 -0.352 1.534) 1.658 6.559 ( 0.555 -0.673 -1.748) 1.954 6.559 ( 0.555 -0.673 1.748) 1.954 6.763 ( 1.323 -0.358 -2.542) 2.888 6.763 ( 1.323 -0.358 2.542) 2.888 6.874 ( -0.761 0.642 -0.967) 1.388 6.874 ( -0.761 0.642 0.967) 1.388 6.955 ( 1.828 1.436 -1.072) 2.560 6.955 ( 1.828 1.436 1.072) 2.560 6.988 ( 0.760 2.501 -1.941) 3.256 6.988 ( 0.760 2.501 1.941) 3.256 7.105 ( -1.928 4.521 -0.977) 5.011 7.105 ( -1.928 4.521 0.977) 5.011 7.155 ( 0.346 1.581 -0.406) 1.668 7.155 ( 0.346 1.581 0.406) 1.668 7.345 ( -0.102 0.425 -3.032) 3.063 7.345 ( -0.102 0.425 3.032) 3.063 7.433 ( -3.675 1.032 -1.384) 4.060 7.433 ( -3.675 1.032 1.384) 4.060 7.710 ( 4.011 -2.346 -0.332) 4.658 7.710 ( 4.011 -2.346 0.332) 4.658 7.739 ( 2.169 0.156 -2.582) 3.376 7.739 ( 2.169 0.156 2.582) 3.376 7.939 ( -2.064 3.712 -1.633) 4.550 7.939 ( -2.064 3.712 1.633) 4.550 7.989 ( -2.914 -0.573 -0.959) 3.121 7.989 ( -2.914 -0.573 0.959) 3.121 8.287 ( 2.591 -4.613 -1.134) 5.411 8.287 ( 2.591 -4.613 1.134) 5.411 8.385 ( -3.031 -4.874 -1.103) 5.844 8.385 ( -3.031 -4.874 1.103) 5.844 8.524 ( -1.539 -5.274 -0.659) 5.533 8.524 ( -1.539 -5.274 0.659) 5.533 8.875 ( 8.963 -5.797 -3.823) 11.339 8.875 ( 8.963 -5.797 3.823) 11.339 9.014 ( 2.913 -5.375 -3.201) 6.900 9.014 ( 2.913 -5.375 3.201) 6.900 9.512 ( -7.814 -9.707 -10.039) 16.002 9.512 ( -7.814 -9.707 10.039) 16.002 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 0.000 8.051 -0.000) 8.051 2.140 ( 0.000 8.051 0.000) 8.051 2.223 ( 0.000 4.317 -0.000) 4.317 2.223 ( 0.000 4.317 0.000) 4.317 2.587 ( -0.000 16.839 -0.000) 16.839 2.587 ( 0.000 16.839 0.000) 16.839 2.649 ( -0.000 13.010 0.000) 13.010 2.649 ( 0.000 13.010 0.000) 13.010 2.857 ( -0.000 9.795 0.000) 9.795 2.857 ( 0.000 9.795 0.000) 9.795 3.006 ( -0.000 5.117 -0.000) 5.117 3.006 ( 0.000 5.117 0.000) 5.117 3.469 ( 0.000 5.627 -0.000) 5.627 3.469 ( 0.000 5.627 0.000) 5.627 3.590 ( 0.000 3.429 0.000) 3.429 3.590 ( 0.000 3.429 0.000) 3.429 3.754 ( 0.000 3.292 0.000) 3.292 3.754 ( 0.000 3.292 0.000) 3.292 3.777 ( 0.000 1.647 -0.000) 1.647 3.777 ( 0.000 1.647 0.000) 1.647 4.090 ( 0.000 12.753 0.000) 12.753 4.090 ( 0.000 12.753 0.000) 12.753 4.319 ( 0.000 10.192 0.000) 10.192 4.319 ( 0.000 10.192 0.000) 10.192 4.769 ( 0.000 3.877 0.000) 3.877 4.769 ( 0.000 3.877 0.000) 3.877 4.925 ( 0.000 2.263 0.000) 2.263 4.925 ( -0.000 2.263 0.000) 2.263 5.157 ( -0.000 -0.647 0.000) 0.647 5.157 ( 0.000 -0.647 0.000) 0.647 5.176 ( 0.000 6.153 -0.000) 6.153 5.176 ( -0.000 6.153 0.000) 6.153 5.296 ( -0.000 -5.881 0.000) 5.881 5.296 ( 0.000 -5.881 0.000) 5.881 5.408 ( 0.000 -2.913 0.000) 2.913 5.408 ( 0.000 -2.913 0.000) 2.913 5.551 ( 0.000 14.140 0.000) 14.140 5.551 ( 0.000 14.140 0.000) 14.140 5.729 ( 0.000 23.695 0.000) 23.695 5.729 ( -0.000 23.695 0.000) 23.695 6.093 ( 0.000 2.271 0.000) 2.271 6.093 ( 0.000 2.271 0.000) 2.271 6.182 ( 0.000 -2.651 0.000) 2.651 6.182 ( 0.000 -2.651 0.000) 2.651 6.494 ( -0.000 -0.935 0.000) 0.935 6.494 ( 0.000 -0.935 0.000) 0.935 6.563 ( 0.000 -0.565 -0.000) 0.565 6.563 ( 0.000 -0.565 0.000) 0.565 6.781 ( 0.000 -0.369 0.000) 0.369 6.781 ( 0.000 -0.369 0.000) 0.369 6.866 ( 0.000 1.787 -0.000) 1.787 6.866 ( 0.000 1.787 0.000) 1.787 6.981 ( -0.000 -1.089 -0.000) 1.089 6.981 ( 0.000 -1.089 0.000) 1.089 7.004 ( 0.000 3.141 0.000) 3.141 7.004 ( -0.000 3.141 0.000) 3.141 7.061 ( -0.000 3.782 0.000) 3.782 7.061 ( -0.000 3.782 0.000) 3.782 7.167 ( 0.000 1.722 0.000) 1.722 7.167 ( 0.000 1.722 0.000) 1.722 7.360 ( -0.000 -2.965 0.000) 2.965 7.360 ( 0.000 -2.965 0.000) 2.965 7.375 ( -0.000 3.862 -0.000) 3.862 7.375 ( 0.000 3.862 -0.000) 3.862 7.744 ( 0.000 1.089 0.000) 1.089 7.744 ( 0.000 1.089 0.000) 1.089 7.790 ( -0.000 -3.029 -0.000) 3.029 7.790 ( 0.000 -3.029 0.000) 3.029 7.908 ( 0.000 1.435 0.000) 1.435 7.908 ( 0.000 1.435 0.000) 1.435 7.947 ( -0.000 2.813 -0.000) 2.813 7.947 ( 0.000 2.813 0.000) 2.813 8.323 ( 0.000 -5.206 0.000) 5.206 8.323 ( 0.000 -5.206 0.000) 5.206 8.350 ( 0.000 -1.367 -0.000) 1.367 8.350 ( 0.000 -1.367 0.000) 1.367 8.505 ( 0.000 -6.898 0.000) 6.898 8.505 ( 0.000 -6.898 0.000) 6.898 8.947 ( 0.000 -7.516 0.000) 7.516 8.947 ( 0.000 -7.516 0.000) 7.516 9.118 ( -0.000 -5.275 0.000) 5.275 9.118 ( 0.000 -5.275 0.000) 5.275 9.378 ( -0.000 -8.737 -0.000) 8.737 9.378 ( 0.000 -8.737 0.000) 8.737 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 0.000 3.565 -1.659) 3.932 2.218 ( 0.000 3.565 1.659) 3.932 2.328 ( 0.000 3.347 -5.142) 6.135 2.328 ( 0.000 3.347 5.142) 6.135 2.884 ( 0.000 14.556 -0.125) 14.556 2.884 ( 0.000 14.556 0.125) 14.556 2.947 ( 0.000 11.662 -2.973) 12.035 2.947 ( 0.000 11.662 2.973) 12.035 3.066 ( 0.000 5.593 -5.649) 7.949 3.066 ( 0.000 5.593 5.649) 7.949 3.166 ( 0.000 3.941 -1.368) 4.172 3.166 ( 0.000 3.941 1.368) 4.172 3.286 ( 0.000 2.995 -3.474) 4.587 3.286 ( 0.000 2.995 3.474) 4.587 3.517 ( 0.000 1.014 -9.321) 9.376 3.517 ( 0.000 1.014 9.321) 9.376 3.780 ( 0.000 -2.713 -6.357) 6.912 3.780 ( 0.000 -2.713 6.357) 6.912 3.994 ( 0.000 -0.626 -1.728) 1.838 3.994 ( 0.000 -0.626 1.728) 1.838 4.294 ( 0.000 4.614 -0.558) 4.647 4.294 ( 0.000 4.614 0.558) 4.647 4.565 ( 0.000 7.322 -1.138) 7.410 4.565 ( 0.000 7.322 1.138) 7.410 4.735 ( 0.000 -3.479 -3.649) 5.042 4.735 ( 0.000 -3.479 3.649) 5.042 4.828 ( 0.000 -1.790 -2.670) 3.214 4.828 ( 0.000 -1.790 2.670) 3.214 5.088 ( 0.000 -1.300 -0.091) 1.303 5.088 ( 0.000 -1.300 0.091) 1.303 5.152 ( 0.000 -0.622 -3.966) 4.015 5.152 ( 0.000 -0.622 3.966) 4.015 5.333 ( 0.000 -0.761 -2.820) 2.921 5.333 ( 0.000 -0.761 2.820) 2.921 5.372 ( 0.000 -0.010 -2.524) 2.524 5.372 ( 0.000 -0.010 2.524) 2.524 5.889 ( 0.000 9.552 -0.394) 9.560 5.889 ( 0.000 9.552 0.394) 9.560 6.023 ( 0.000 13.263 -0.130) 13.264 6.023 ( 0.000 13.263 0.130) 13.264 6.140 ( 0.000 -1.015 -0.003) 1.015 6.140 ( 0.000 -1.015 0.003) 1.015 6.292 ( 0.000 7.778 -1.585) 7.938 6.292 ( 0.000 7.778 1.585) 7.938 6.500 ( 0.000 -1.958 -2.143) 2.903 6.500 ( 0.000 -1.958 2.143) 2.903 6.565 ( 0.000 4.513 -1.994) 4.934 6.565 ( 0.000 4.513 1.994) 4.934 6.786 ( 0.000 4.076 -5.048) 6.488 6.786 ( 0.000 4.076 5.048) 6.488 6.884 ( 0.000 0.515 -0.712) 0.879 6.884 ( 0.000 0.515 0.712) 0.879 6.950 ( 0.000 1.764 -0.890) 1.976 6.950 ( 0.000 1.764 0.890) 1.976 7.043 ( 0.000 1.370 -0.245) 1.391 7.043 ( 0.000 1.370 0.245) 1.391 7.171 ( 0.000 0.676 -1.779) 1.903 7.171 ( 0.000 0.676 1.779) 1.903 7.236 ( 0.000 5.915 -0.357) 5.925 7.236 ( 0.000 5.915 0.357) 5.925 7.351 ( 0.000 -0.833 -3.857) 3.945 7.351 ( 0.000 -0.833 3.857) 3.945 7.512 ( 0.000 1.174 -0.587) 1.313 7.512 ( 0.000 1.174 0.587) 1.313 7.612 ( 0.000 -0.899 -0.757) 1.176 7.612 ( 0.000 -0.899 0.757) 1.176 7.708 ( 0.000 -0.242 -0.379) 0.449 7.708 ( 0.000 -0.242 0.379) 0.449 7.969 ( 0.000 -2.651 -2.371) 3.557 7.969 ( 0.000 -2.651 2.371) 3.557 8.027 ( 0.000 2.602 -1.882) 3.211 8.027 ( 0.000 2.602 1.882) 3.211 8.183 ( 0.000 -2.821 -0.493) 2.864 8.183 ( 0.000 -2.821 0.493) 2.864 8.315 ( 0.000 -1.519 -2.593) 3.005 8.315 ( 0.000 -1.519 2.593) 3.005 8.497 ( 0.000 -2.732 -0.502) 2.777 8.497 ( 0.000 -2.732 0.502) 2.777 8.678 ( 0.000 -4.042 -3.604) 5.415 8.678 ( 0.000 -4.042 3.604) 5.415 8.892 ( 0.000 -4.732 -2.753) 5.475 8.892 ( 0.000 -4.732 2.753) 5.475 9.346 ( 0.000 -13.730 -7.953) 15.867 9.346 ( 0.000 -13.730 7.953) 15.867 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 1.420 3.627 -2.076) 4.414 2.233 ( 1.420 3.627 2.076) 4.414 2.315 ( -1.275 3.084 -4.581) 5.668 2.315 ( -1.275 3.084 4.581) 5.668 2.890 ( -0.041 14.821 -1.584) 14.906 2.890 ( -0.041 14.821 1.584) 14.906 2.917 ( -1.646 10.208 -3.378) 10.878 2.917 ( -1.646 10.208 3.378) 10.878 3.055 ( -0.709 7.345 -2.657) 7.843 3.055 ( -0.709 7.345 2.657) 7.843 3.130 ( -1.782 5.960 -2.776) 6.812 3.130 ( -1.782 5.960 2.776) 6.812 3.409 ( 9.241 -1.013 -6.205) 11.177 3.409 ( 9.241 -1.013 6.205) 11.177 3.541 ( 2.243 1.542 -8.178) 8.619 3.541 ( 2.243 1.542 8.178) 8.619 3.763 ( -1.552 -3.406 -5.090) 6.318 3.763 ( -1.552 -3.406 5.090) 6.318 3.902 ( -8.226 -2.530 -1.346) 8.711 3.902 ( -8.226 -2.530 1.346) 8.711 4.301 ( 0.664 8.091 -1.841) 8.324 4.301 ( 0.664 8.091 1.841) 8.324 4.558 ( -2.110 9.541 -3.661) 10.435 4.558 ( -2.110 9.541 3.661) 10.435 4.718 ( 2.835 -2.782 -2.162) 4.522 4.718 ( 2.835 -2.782 2.162) 4.522 4.928 ( 4.620 -1.743 -0.554) 4.969 4.928 ( 4.620 -1.743 0.554) 4.969 5.101 ( 1.696 -1.710 -1.123) 2.657 5.101 ( 1.696 -1.710 1.123) 2.657 5.141 ( -0.398 -1.524 -3.710) 4.030 5.141 ( -0.398 -1.524 3.710) 4.030 5.292 ( -3.767 -0.956 -1.594) 4.200 5.292 ( -3.767 -0.956 1.594) 4.200 5.367 ( -0.773 -1.986 -2.626) 3.382 5.367 ( -0.773 -1.986 2.626) 3.382 5.851 ( -1.623 9.674 -1.425) 9.912 5.851 ( -1.623 9.674 1.425) 9.912 6.085 ( 1.781 10.388 -0.571) 10.555 6.085 ( 1.781 10.388 0.571) 10.555 6.130 ( 1.465 2.530 -1.158) 3.144 6.130 ( 1.465 2.530 1.158) 3.144 6.271 ( -2.040 8.348 -1.249) 8.684 6.271 ( -2.040 8.348 1.249) 8.684 6.503 ( 0.017 -0.395 -2.567) 2.597 6.503 ( 0.017 -0.395 2.567) 2.597 6.549 ( -0.977 1.657 -1.209) 2.272 6.549 ( -0.977 1.657 1.209) 2.272 6.800 ( 1.370 4.144 -4.243) 6.087 6.800 ( 1.370 4.144 4.243) 6.087 6.879 ( -0.213 1.058 -2.540) 2.760 6.879 ( -0.213 1.058 2.540) 2.760 6.965 ( 0.665 1.109 -2.018) 2.396 6.965 ( 0.665 1.109 2.018) 2.396 7.043 ( -0.107 1.052 -1.223) 1.617 7.043 ( -0.107 1.052 1.223) 1.617 7.159 ( -1.351 1.234 -0.780) 1.989 7.159 ( -1.351 1.234 0.780) 1.989 7.221 ( -0.533 5.168 -2.029) 5.578 7.221 ( -0.533 5.168 2.029) 5.578 7.339 ( -0.704 -0.357 -3.460) 3.548 7.339 ( -0.704 -0.357 3.460) 3.548 7.461 ( -3.374 1.117 -1.698) 3.939 7.461 ( -3.374 1.117 1.698) 3.939 7.682 ( 5.169 -0.220 -1.281) 5.330 7.682 ( 5.169 -0.220 1.281) 5.330 7.741 ( 2.267 0.147 -1.439) 2.689 7.741 ( 2.267 0.147 1.439) 2.689 7.949 ( -1.664 -1.924 -3.643) 4.444 7.949 ( -1.664 -1.924 3.643) 4.444 8.003 ( -2.237 2.373 -0.771) 3.351 8.003 ( -2.237 2.373 0.771) 3.351 8.212 ( 2.653 -2.911 -3.190) 5.068 8.212 ( 2.653 -2.911 3.190) 5.068 8.311 ( -0.512 -1.490 -3.173) 3.542 8.311 ( -0.512 -1.490 3.173) 3.542 8.468 ( -2.074 -1.728 -0.563) 2.758 8.468 ( -2.074 -1.728 0.563) 2.758 8.738 ( 3.788 -7.741 -3.173) 9.184 8.738 ( 3.788 -7.741 3.173) 9.184 8.923 ( 3.901 -4.172 -3.029) 6.465 8.923 ( 3.901 -4.172 3.029) 6.465 9.284 ( -5.843 -12.478 -7.147) 15.521 9.284 ( -5.843 -12.478 7.147) 15.521 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -0.000 4.020 -0.000) 4.020 2.258 ( 0.000 4.020 0.000) 4.020 2.292 ( 0.000 2.514 0.000) 2.514 2.292 ( 0.000 2.514 0.000) 2.514 2.876 ( 0.000 12.065 -0.000) 12.065 2.876 ( 0.000 12.065 0.000) 12.065 2.912 ( -0.000 12.642 -0.000) 12.642 2.912 ( 0.000 12.642 0.000) 12.642 3.047 ( 0.000 9.059 0.000) 9.059 3.047 ( 0.000 9.059 0.000) 9.059 3.111 ( -0.000 5.316 -0.000) 5.316 3.111 ( 0.000 5.316 0.000) 5.316 3.540 ( -0.000 1.011 -0.000) 1.011 3.540 ( 0.000 1.011 0.000) 1.011 3.580 ( 0.000 -3.545 -0.000) 3.545 3.580 ( 0.000 -3.545 0.000) 3.545 3.747 ( 0.000 -3.217 0.000) 3.217 3.747 ( 0.000 -3.217 0.000) 3.217 3.764 ( 0.000 -3.116 0.000) 3.116 3.764 ( -0.000 -3.116 0.000) 3.116 4.310 ( 0.000 10.564 0.000) 10.564 4.310 ( 0.000 10.564 0.000) 10.564 4.526 ( 0.000 10.564 0.000) 10.564 4.526 ( 0.000 10.564 0.000) 10.564 4.776 ( -0.000 -1.415 0.000) 1.415 4.776 ( 0.000 -1.415 0.000) 1.415 4.952 ( -0.000 0.941 0.000) 0.941 4.952 ( 0.000 0.941 0.000) 0.941 5.121 ( 0.000 -2.320 0.000) 2.320 5.121 ( 0.000 -2.320 0.000) 2.320 5.191 ( -0.000 -3.962 0.000) 3.962 5.191 ( 0.000 -3.962 0.000) 3.962 5.206 ( -0.000 -4.122 -0.000) 4.122 5.206 ( 0.000 -4.122 -0.000) 4.122 5.354 ( 0.000 -0.968 0.000) 0.968 5.354 ( 0.000 -0.968 0.000) 0.968 5.842 ( 0.000 10.044 0.000) 10.044 5.842 ( 0.000 10.044 0.000) 10.044 6.071 ( 0.000 2.921 0.000) 2.921 6.071 ( 0.000 2.921 0.000) 2.921 6.196 ( -0.000 8.313 0.000) 8.313 6.196 ( -0.000 8.313 0.000) 8.313 6.225 ( 0.000 10.711 -0.000) 10.711 6.225 ( 0.000 10.711 0.000) 10.711 6.500 ( -0.000 1.514 0.000) 1.514 6.500 ( -0.000 1.514 0.000) 1.514 6.541 ( 0.000 -1.115 -0.000) 1.115 6.541 ( 0.000 -1.115 0.000) 1.115 6.822 ( -0.000 5.102 0.000) 5.102 6.822 ( 0.000 5.102 0.000) 5.102 6.878 ( 0.000 0.300 -0.000) 0.300 6.878 ( -0.000 0.300 0.000) 0.300 6.963 ( 0.000 0.391 -0.000) 0.391 6.963 ( 0.000 0.391 0.000) 0.391 7.040 ( 0.000 0.113 0.000) 0.113 7.040 ( 0.000 0.113 0.000) 0.113 7.145 ( -0.000 3.356 0.000) 3.356 7.145 ( -0.000 3.356 0.000) 3.356 7.218 ( 0.000 3.730 0.000) 3.730 7.218 ( 0.000 3.730 0.000) 3.730 7.333 ( -0.000 0.289 0.000) 0.289 7.333 ( 0.000 0.289 0.000) 0.289 7.423 ( 0.000 1.174 -0.000) 1.174 7.423 ( 0.000 1.174 0.000) 1.174 7.753 ( -0.000 -0.640 -0.000) 0.640 7.753 ( 0.000 -0.640 0.000) 0.640 7.762 ( 0.000 0.930 -0.000) 0.930 7.762 ( -0.000 0.930 0.000) 0.930 7.926 ( -0.000 0.793 0.000) 0.793 7.926 ( 0.000 0.793 0.000) 0.793 7.971 ( 0.000 0.263 0.000) 0.263 7.971 ( 0.000 0.263 0.000) 0.263 8.255 ( 0.000 -1.941 -0.000) 1.941 8.255 ( 0.000 -1.941 0.000) 1.941 8.296 ( -0.000 -2.753 -0.000) 2.753 8.296 ( 0.000 -2.753 0.000) 2.753 8.443 ( 0.000 -0.905 0.000) 0.905 8.443 ( 0.000 -0.905 0.000) 0.905 8.773 ( 0.000 -9.617 0.000) 9.617 8.773 ( 0.000 -9.617 0.000) 9.617 9.008 ( -0.000 -5.609 0.000) 5.609 9.008 ( 0.000 -5.609 0.000) 5.609 9.184 ( -0.000 -10.413 -0.000) 10.413 9.184 ( 0.000 -10.413 0.000) 10.413 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 0.000 0.771 -0.139) 0.783 2.257 ( 0.000 0.771 0.139) 0.783 2.378 ( 0.000 1.389 -1.976) 2.415 2.378 ( 0.000 1.389 1.976) 2.415 3.033 ( 0.000 1.429 -2.083) 2.526 3.033 ( 0.000 1.429 2.083) 2.526 3.172 ( 0.000 7.098 -0.603) 7.123 3.172 ( 0.000 7.098 0.603) 7.123 3.192 ( 0.000 7.997 -3.226) 8.623 3.192 ( 0.000 7.997 3.226) 8.623 3.238 ( 0.000 1.958 -1.567) 2.508 3.238 ( 0.000 1.958 1.567) 2.508 3.344 ( 0.000 2.699 -2.081) 3.408 3.344 ( 0.000 2.699 2.081) 3.408 3.553 ( 0.000 3.109 -4.384) 5.374 3.553 ( 0.000 3.109 4.384) 5.374 3.648 ( 0.000 -8.044 -2.993) 8.583 3.648 ( 0.000 -8.044 2.993) 8.583 3.869 ( 0.000 -8.288 -1.611) 8.444 3.869 ( 0.000 -8.288 1.611) 8.444 4.377 ( 0.000 3.014 -0.433) 3.045 4.377 ( 0.000 3.014 0.433) 3.045 4.626 ( 0.000 0.301 -1.176) 1.214 4.626 ( 0.000 0.301 1.176) 1.214 4.762 ( 0.000 3.335 -3.432) 4.785 4.762 ( 0.000 3.335 3.432) 4.785 4.829 ( 0.000 0.984 -5.442) 5.530 4.829 ( 0.000 0.984 5.442) 5.530 5.079 ( 0.000 0.484 -0.994) 1.106 5.079 ( 0.000 0.484 0.994) 1.106 5.114 ( 0.000 -2.581 -3.299) 4.189 5.114 ( 0.000 -2.581 3.299) 4.189 5.311 ( 0.000 -0.974 -1.302) 1.626 5.311 ( 0.000 -0.974 1.302) 1.626 5.360 ( 0.000 -0.792 -1.296) 1.518 5.360 ( 0.000 -0.792 1.296) 1.518 5.993 ( 0.000 3.270 -0.254) 3.280 5.993 ( 0.000 3.270 0.254) 3.280 6.093 ( 0.000 -2.614 -0.327) 2.634 6.093 ( 0.000 -2.614 0.327) 2.634 6.276 ( 0.000 8.053 -0.922) 8.105 6.276 ( 0.000 8.053 0.922) 8.105 6.367 ( 0.000 1.573 -1.269) 2.021 6.367 ( 0.000 1.573 1.269) 2.021 6.460 ( 0.000 -1.744 -0.382) 1.785 6.460 ( 0.000 -1.744 0.382) 1.785 6.652 ( 0.000 2.595 -3.161) 4.089 6.652 ( 0.000 2.595 3.161) 4.089 6.860 ( 0.000 2.265 -4.292) 4.853 6.860 ( 0.000 2.265 4.292) 4.853 6.888 ( 0.000 -0.578 -4.404) 4.442 6.888 ( 0.000 -0.578 4.404) 4.442 7.002 ( 0.000 2.617 -1.516) 3.025 7.002 ( 0.000 2.617 1.516) 3.025 7.044 ( 0.000 -0.846 -1.617) 1.825 7.044 ( 0.000 -0.846 1.617) 1.825 7.191 ( 0.000 1.333 -2.751) 3.057 7.191 ( 0.000 1.333 2.751) 3.057 7.308 ( 0.000 -1.277 -4.160) 4.351 7.308 ( 0.000 -1.277 4.160) 4.351 7.373 ( 0.000 4.569 -1.754) 4.894 7.373 ( 0.000 4.569 1.754) 4.894 7.519 ( 0.000 -0.416 -0.878) 0.971 7.519 ( 0.000 -0.416 0.878) 0.971 7.607 ( 0.000 0.055 -0.127) 0.139 7.607 ( 0.000 0.055 0.127) 0.139 7.709 ( 0.000 0.151 -0.345) 0.376 7.709 ( 0.000 0.151 0.345) 0.376 7.933 ( 0.000 -0.857 -0.948) 1.278 7.933 ( 0.000 -0.857 0.948) 1.278 8.077 ( 0.000 2.189 -0.835) 2.343 8.077 ( 0.000 2.189 0.835) 2.343 8.133 ( 0.000 -2.085 -0.678) 2.192 8.133 ( 0.000 -2.085 0.678) 2.192 8.372 ( 0.000 5.590 -1.910) 5.907 8.372 ( 0.000 5.590 1.910) 5.907 8.456 ( 0.000 -0.278 -0.002) 0.278 8.456 ( 0.000 -0.278 0.002) 0.278 8.565 ( 0.000 -7.208 -2.094) 7.506 8.565 ( 0.000 -7.208 2.094) 7.506 8.821 ( 0.000 -1.952 -1.016) 2.201 8.821 ( 0.000 -1.952 1.016) 2.201 9.107 ( 0.000 -7.946 -3.185) 8.560 9.107 ( 0.000 -7.946 3.185) 8.560 ======================= Grid point 192 (62/63) ======================= q-point: ( 0.25 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 1.623 0.845 -0.321) 1.857 2.274 ( 1.623 0.845 0.321) 1.857 2.359 ( -1.780 1.173 -1.707) 2.731 2.359 ( -1.780 1.173 1.707) 2.731 3.048 ( 1.291 3.003 -1.226) 3.491 3.048 ( 1.291 3.003 1.226) 3.491 3.132 ( -2.491 7.250 -0.953) 7.725 3.132 ( -2.491 7.250 0.953) 7.725 3.190 ( 0.106 5.522 -1.862) 5.829 3.190 ( 0.106 5.522 1.862) 5.829 3.224 ( -1.588 2.710 -1.612) 3.530 3.224 ( -1.588 2.710 1.612) 3.530 3.416 ( 5.819 1.901 -3.232) 6.922 3.416 ( 5.819 1.901 3.232) 6.922 3.568 ( 1.110 2.280 -4.073) 4.798 3.568 ( 1.110 2.280 4.073) 4.798 3.635 ( -1.084 -6.980 -2.664) 7.549 3.635 ( -1.084 -6.980 2.664) 7.549 3.777 ( -7.677 -7.707 -1.352) 10.962 3.777 ( -7.677 -7.707 1.352) 10.962 4.454 ( 6.287 6.057 -0.753) 8.763 4.454 ( 6.287 6.057 0.753) 8.763 4.654 ( 2.193 -2.004 -1.127) 3.178 4.654 ( 2.193 -2.004 1.127) 3.178 4.745 ( -0.059 6.562 -3.417) 7.399 4.745 ( -0.059 6.562 3.417) 7.399 4.887 ( 3.730 -2.231 -2.763) 5.150 4.887 ( 3.730 -2.231 2.764) 5.150 5.086 ( -0.730 -1.180 -0.828) 1.616 5.086 ( -0.730 -1.180 0.828) 1.616 5.116 ( 1.182 0.189 -2.322) 2.613 5.116 ( 1.182 0.189 2.322) 2.613 5.262 ( -7.221 -0.897 -1.740) 7.482 5.262 ( -7.221 -0.897 1.740) 7.482 5.314 ( -1.010 -2.891 -0.640) 3.129 5.314 ( -1.010 -2.891 0.640) 3.129 5.970 ( -1.076 3.805 -0.584) 3.997 5.970 ( -1.076 3.805 0.584) 3.997 6.071 ( -1.973 -2.718 -0.308) 3.372 6.071 ( -1.973 -2.718 0.308) 3.372 6.313 ( 2.273 5.474 -0.211) 5.931 6.313 ( 2.273 5.474 0.211) 5.931 6.365 ( -0.205 1.900 -0.532) 1.984 6.365 ( -0.205 1.900 0.532) 1.984 6.484 ( 2.277 -0.456 -0.727) 2.433 6.484 ( 2.277 -0.456 0.727) 2.433 6.606 ( -3.648 1.997 -1.899) 4.572 6.606 ( -3.648 1.997 1.899) 4.572 6.879 ( 1.782 2.979 -4.069) 5.349 6.879 ( 1.782 2.979 4.069) 5.349 6.910 ( 1.262 0.538 -4.379) 4.589 6.910 ( 1.262 0.538 4.379) 4.589 7.005 ( 0.251 2.166 -2.442) 3.274 7.005 ( 0.251 2.166 2.442) 3.274 7.041 ( -0.379 -0.657 -1.184) 1.406 7.041 ( -0.379 -0.657 1.184) 1.406 7.190 ( -0.106 1.780 -2.058) 2.724 7.190 ( -0.106 1.780 2.058) 2.724 7.276 ( -2.758 -0.794 -3.491) 4.520 7.276 ( -2.758 -0.794 3.491) 4.520 7.368 ( 0.787 3.177 -1.507) 3.603 7.368 ( 0.787 3.177 1.507) 3.603 7.477 ( -3.108 0.450 -1.099) 3.327 7.477 ( -3.108 0.450 1.099) 3.327 7.691 ( 5.938 0.706 -0.860) 6.041 7.691 ( 5.938 0.706 0.860) 6.041 7.739 ( 2.348 -0.343 -0.700) 2.474 7.739 ( 2.348 -0.343 0.700) 2.474 7.921 ( -0.429 -0.702 -1.233) 1.483 7.921 ( -0.429 -0.702 1.233) 1.483 8.047 ( -3.282 1.663 -0.633) 3.733 8.047 ( -3.282 1.663 0.633) 3.733 8.168 ( 3.474 -1.350 -1.958) 4.210 8.168 ( 3.474 -1.350 1.958) 4.210 8.336 ( -3.377 2.704 -2.172) 4.841 8.336 ( -3.377 2.704 2.172) 4.841 8.452 ( -0.190 1.638 -0.187) 1.659 8.452 ( -0.190 1.638 0.187) 1.659 8.573 ( 0.450 -8.437 -1.468) 8.575 8.573 ( 0.450 -8.437 1.468) 8.575 8.859 ( 3.754 -1.690 -1.308) 4.320 8.859 ( 3.754 -1.690 1.308) 4.320 9.068 ( -3.728 -7.175 -2.930) 8.600 9.068 ( -3.728 -7.175 2.930) 8.600 ======================= Grid point 194 (63/63) ======================= q-point: (-0.50 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -0.000 1.471 -0.000) 1.471 2.310 ( 0.000 1.471 0.000) 1.471 2.321 ( -0.000 0.421 0.000) 0.421 2.321 ( 0.000 0.421 0.000) 0.421 3.067 ( 0.000 6.815 -0.000) 6.815 3.067 ( 0.000 6.815 0.000) 6.815 3.105 ( -0.000 4.669 0.000) 4.669 3.105 ( -0.000 4.669 0.000) 4.669 3.194 ( 0.000 4.427 -0.000) 4.427 3.194 ( 0.000 4.427 0.000) 4.427 3.200 ( -0.000 2.894 -0.000) 2.894 3.200 ( -0.000 2.894 0.000) 2.894 3.526 ( -0.000 0.430 -0.000) 0.430 3.526 ( -0.000 0.430 0.000) 0.430 3.544 ( 0.000 0.822 -0.000) 0.822 3.544 ( 0.000 0.822 0.000) 0.822 3.650 ( 0.000 -5.471 -0.000) 5.471 3.650 ( 0.000 -5.471 -0.000) 5.471 3.652 ( -0.000 -6.777 0.000) 6.777 3.652 ( -0.000 -6.777 0.000) 6.777 4.531 ( 0.000 10.680 -0.000) 10.680 4.531 ( 0.000 10.680 0.000) 10.680 4.677 ( 0.000 -1.269 0.000) 1.269 4.677 ( 0.000 -1.269 0.000) 1.269 4.777 ( 0.000 6.132 0.000) 6.132 4.777 ( 0.000 6.132 0.000) 6.132 4.920 ( -0.000 -5.111 -0.000) 5.111 4.920 ( 0.000 -5.111 0.000) 5.111 5.069 ( -0.000 -1.713 0.000) 1.713 5.069 ( 0.000 -1.713 0.000) 1.713 5.100 ( -0.000 -4.586 0.000) 4.586 5.100 ( -0.000 -4.586 0.000) 4.586 5.196 ( -0.000 4.335 -0.000) 4.335 5.196 ( 0.000 4.335 0.000) 4.335 5.300 ( 0.000 -4.759 0.000) 4.759 5.300 ( 0.000 -4.759 0.000) 4.759 5.966 ( 0.000 4.306 -0.000) 4.306 5.966 ( 0.000 4.306 0.000) 4.306 6.041 ( -0.000 -3.162 0.000) 3.162 6.041 ( 0.000 -3.162 0.000) 3.162 6.336 ( 0.000 4.032 0.000) 4.032 6.336 ( -0.000 4.032 0.000) 4.032 6.361 ( 0.000 1.667 0.000) 1.667 6.361 ( 0.000 1.667 0.000) 1.667 6.539 ( -0.000 1.349 0.000) 1.349 6.539 ( 0.001 1.349 0.000) 1.349 6.539 ( -0.001 0.710 -0.000) 0.710 6.539 ( 0.000 0.710 -0.000) 0.710 6.907 ( 0.000 2.393 -0.000) 2.393 6.907 ( -0.000 2.393 0.000) 2.393 6.919 ( -0.000 2.133 -0.000) 2.133 6.919 ( 0.000 2.133 0.000) 2.133 7.009 ( 0.000 3.119 -0.000) 3.119 7.009 ( 0.000 3.119 0.000) 3.119 7.032 ( 0.000 -0.413 0.000) 0.413 7.032 ( 0.000 -0.413 0.000) 0.413 7.191 ( 0.000 2.108 0.000) 2.108 7.191 ( 0.000 2.108 0.000) 2.108 7.243 ( 0.000 -1.855 0.000) 1.855 7.243 ( 0.000 -1.855 0.000) 1.855 7.389 ( 0.000 4.123 0.000) 4.123 7.389 ( 0.000 4.123 0.000) 4.123 7.433 ( 0.000 -0.286 0.000) 0.286 7.433 ( 0.000 -0.286 0.000) 0.286 7.757 ( 0.000 0.760 -0.000) 0.760 7.757 ( 0.000 0.760 0.000) 0.760 7.770 ( 0.000 -0.254 -0.000) 0.254 7.770 ( 0.000 -0.254 0.000) 0.254 7.951 ( -0.000 1.496 0.000) 1.496 7.951 ( 0.000 1.496 0.000) 1.496 7.970 ( -0.000 -0.349 -0.000) 0.349 7.970 ( 0.000 -0.349 0.000) 0.349 8.241 ( 0.000 0.608 -0.000) 0.608 8.241 ( 0.000 0.608 0.000) 0.608 8.264 ( -0.000 -1.100 -0.000) 1.100 8.264 ( -0.000 -1.100 0.000) 1.100 8.450 ( 0.000 2.708 0.000) 2.708 8.450 ( 0.000 2.708 0.000) 2.708 8.577 ( 0.000 -9.212 0.000) 9.212 8.577 ( 0.000 -9.212 0.000) 9.212 8.932 ( -0.000 -0.899 0.000) 0.899 8.932 ( 0.000 -0.899 0.000) 0.899 8.996 ( -0.000 -7.214 -0.000) 7.214 8.996 ( 0.000 -7.214 0.000) 7.214 =================== 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 3/17472 10.0 1431.936 1070.178 1168.622 0.000 0.000 -0.000 3/17472 20.0 328.459 418.349 261.708 0.000 0.000 0.000 3/17472 30.0 114.160 177.496 90.887 0.000 0.000 0.000 3/17472 40.0 53.990 92.155 43.287 0.000 0.000 0.000 3/17472 50.0 31.262 56.547 25.373 0.000 0.000 0.000 3/17472 60.0 20.694 39.001 17.000 0.000 0.000 0.000 3/17472 70.0 15.010 29.184 12.458 0.000 0.000 0.000 3/17472 80.0 11.611 23.137 9.718 0.000 0.000 0.000 3/17472 90.0 9.410 19.124 7.928 0.000 0.000 0.000 3/17472 100.0 7.892 16.300 6.685 0.000 0.000 0.000 3/17472 110.0 6.793 14.219 5.779 0.000 0.000 0.000 3/17472 120.0 5.966 12.625 5.092 0.000 0.000 0.000 3/17472 130.0 5.321 11.367 4.555 0.000 0.000 0.000 3/17472 140.0 4.807 10.348 4.124 0.000 0.000 0.000 3/17472 150.0 4.386 9.506 3.771 0.000 0.000 0.000 3/17472 160.0 4.036 8.798 3.475 0.000 0.000 0.000 3/17472 170.0 3.740 8.193 3.225 0.000 0.000 0.000 3/17472 180.0 3.487 7.670 3.010 0.000 0.000 0.000 3/17472 190.0 3.267 7.213 2.823 0.000 0.000 0.000 3/17472 200.0 3.074 6.810 2.659 0.000 0.000 0.000 3/17472 210.0 2.904 6.452 2.513 0.000 0.000 0.000 3/17472 220.0 2.753 6.131 2.384 0.000 0.000 0.000 3/17472 230.0 2.617 5.841 2.268 0.000 0.000 0.000 3/17472 240.0 2.494 5.579 2.163 0.000 0.000 0.000 3/17472 250.0 2.383 5.340 2.067 0.000 0.000 0.000 3/17472 260.0 2.282 5.121 1.980 0.000 0.000 0.000 3/17472 270.0 2.189 4.920 1.900 0.000 0.000 0.000 3/17472 280.0 2.104 4.735 1.827 0.000 0.000 0.000 3/17472 290.0 2.025 4.564 1.759 0.000 0.000 0.000 3/17472 300.0 1.952 4.404 1.696 0.000 0.000 0.000 3/17472 310.0 1.885 4.256 1.638 0.000 0.000 0.000 3/17472 320.0 1.822 4.118 1.584 0.000 0.000 0.000 3/17472 330.0 1.763 3.989 1.533 0.000 0.000 0.000 3/17472 340.0 1.708 3.867 1.486 0.000 0.000 0.000 3/17472 350.0 1.657 3.753 1.441 0.000 0.000 0.000 3/17472 360.0 1.608 3.646 1.399 0.000 0.000 0.000 3/17472 370.0 1.563 3.545 1.360 0.000 0.000 0.000 3/17472 380.0 1.519 3.449 1.322 0.000 0.000 0.000 3/17472 390.0 1.479 3.358 1.287 0.000 0.000 0.000 3/17472 400.0 1.440 3.272 1.254 0.000 0.000 0.000 3/17472 410.0 1.404 3.191 1.222 0.000 0.000 0.000 3/17472 420.0 1.369 3.113 1.192 0.000 0.000 0.000 3/17472 430.0 1.336 3.039 1.163 0.000 0.000 0.000 3/17472 440.0 1.305 2.969 1.136 0.000 0.000 0.000 3/17472 450.0 1.275 2.902 1.110 0.000 0.000 0.000 3/17472 460.0 1.246 2.838 1.085 0.000 0.000 0.000 3/17472 470.0 1.219 2.776 1.061 0.000 0.000 0.000 3/17472 480.0 1.193 2.718 1.039 0.000 0.000 0.000 3/17472 490.0 1.168 2.662 1.017 0.000 0.000 0.000 3/17472 500.0 1.144 2.608 0.996 0.000 0.000 0.000 3/17472 510.0 1.121 2.556 0.976 0.000 0.000 0.000 3/17472 520.0 1.099 2.506 0.957 0.000 0.000 0.000 3/17472 530.0 1.077 2.458 0.939 0.000 0.000 0.000 3/17472 540.0 1.057 2.412 0.921 0.000 0.000 0.000 3/17472 550.0 1.037 2.368 0.904 0.000 0.000 0.000 3/17472 560.0 1.018 2.325 0.887 0.000 0.000 0.000 3/17472 570.0 1.000 2.284 0.872 0.000 0.000 0.000 3/17472 580.0 0.983 2.244 0.856 0.000 0.000 0.000 3/17472 590.0 0.966 2.206 0.842 0.000 0.000 0.000 3/17472 600.0 0.949 2.169 0.827 0.000 0.000 0.000 3/17472 610.0 0.933 2.133 0.814 0.000 0.000 0.000 3/17472 620.0 0.918 2.098 0.800 0.000 0.000 0.000 3/17472 630.0 0.903 2.065 0.787 0.000 0.000 0.000 3/17472 640.0 0.889 2.032 0.775 0.000 0.000 0.000 3/17472 650.0 0.875 2.001 0.763 0.000 0.000 0.000 3/17472 660.0 0.862 1.970 0.751 0.000 0.000 0.000 3/17472 670.0 0.849 1.941 0.740 0.000 0.000 0.000 3/17472 680.0 0.836 1.912 0.729 0.000 0.000 0.000 3/17472 690.0 0.824 1.884 0.718 0.000 0.000 0.000 3/17472 700.0 0.812 1.857 0.708 0.000 0.000 0.000 3/17472 710.0 0.800 1.831 0.698 0.000 0.000 0.000 3/17472 720.0 0.789 1.805 0.688 0.000 0.000 0.000 3/17472 730.0 0.778 1.780 0.678 0.000 0.000 0.000 3/17472 740.0 0.767 1.756 0.669 0.000 0.000 0.000 3/17472 750.0 0.757 1.733 0.660 0.000 0.000 0.000 3/17472 760.0 0.747 1.710 0.651 0.000 0.000 0.000 3/17472 770.0 0.737 1.687 0.643 0.000 0.000 0.000 3/17472 780.0 0.728 1.666 0.634 0.000 0.000 0.000 3/17472 790.0 0.718 1.645 0.626 0.000 0.000 0.000 3/17472 800.0 0.709 1.624 0.618 0.000 0.000 0.000 3/17472 810.0 0.700 1.604 0.611 0.000 0.000 0.000 3/17472 820.0 0.692 1.584 0.603 0.000 0.000 0.000 3/17472 830.0 0.683 1.565 0.596 0.000 0.000 0.000 3/17472 840.0 0.675 1.546 0.589 0.000 0.000 0.000 3/17472 850.0 0.667 1.528 0.582 0.000 0.000 0.000 3/17472 860.0 0.659 1.510 0.575 0.000 0.000 0.000 3/17472 870.0 0.652 1.493 0.568 0.000 0.000 0.000 3/17472 880.0 0.644 1.476 0.562 0.000 0.000 0.000 3/17472 890.0 0.637 1.459 0.555 0.000 0.000 0.000 3/17472 900.0 0.630 1.443 0.549 0.000 0.000 0.000 3/17472 910.0 0.623 1.427 0.543 0.000 0.000 0.000 3/17472 920.0 0.616 1.412 0.537 0.000 0.000 0.000 3/17472 930.0 0.609 1.396 0.531 0.000 0.000 0.000 3/17472 940.0 0.603 1.381 0.526 0.000 0.000 0.000 3/17472 950.0 0.596 1.367 0.520 0.000 0.000 0.000 3/17472 960.0 0.590 1.353 0.515 0.000 0.000 0.000 3/17472 970.0 0.584 1.339 0.509 0.000 0.000 0.000 3/17472 980.0 0.578 1.325 0.504 0.000 0.000 0.000 3/17472 990.0 0.572 1.312 0.499 0.000 0.000 0.000 3/17472 1000.0 0.566 1.298 0.494 0.000 0.000 0.000 3/17472 Thermal conductivity related properties were written into "kappa-m4134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:54:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|