----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:29:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3c1 (165) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.600944092498672 0.000000000000000 0.000000000000000 b -2.800472046249336 4.850559869280229 0.000000000000000 c 0.000000000000000 0.000000000000000 14.671889630000001 Atomic positions (fractional): *1 Ca 0.66666666666667 0.33333333333333 0.02484155469755 40.078 *2 Ca 0.66666666666667 0.33333333333333 0.30542286301342 40.078 3 Ca 0.66666666666667 0.33333333333333 0.80542286301342 40.078 4 Ca 0.66666666666667 0.33333333333333 0.52484155469755 40.078 5 Ca 0.33333333333333 0.66666666666667 0.19457713698658 40.078 6 Ca 0.33333333333333 0.66666666666667 0.69457713698658 40.078 7 Ca 0.33333333333333 0.66666666666667 0.47515844530245 40.078 8 Ca 0.33333333333333 0.66666666666667 0.97515844530245 40.078 *9 Ta 0.00000000000000 0.00000000000000 0.14631090201039 180.948 10 Ta 0.00000000000000 0.00000000000000 0.35368909798961 180.948 11 Ta 0.00000000000000 0.00000000000000 0.64631090201039 180.948 12 Ta 0.00000000000000 0.00000000000000 0.85368909798961 180.948 *13 O 0.26291676070980 0.00000000000000 0.75000000000000 15.999 *14 O 0.32578464115097 0.04135053065249 0.41150806086263 15.999 15 O 0.32578464115097 0.28443411049848 0.91150806086263 15.999 16 O 0.71556588950152 0.04135053065249 0.91150806086263 15.999 17 O 0.73708323929021 0.00000000000000 0.25000000000000 15.999 18 O 0.00000000000000 0.26291676070980 0.75000000000000 15.999 19 O 0.95864946934751 0.28443411049848 0.41150806086263 15.999 20 O 0.71556588950152 0.67421535884903 0.41150806086263 15.999 21 O 0.04135053065249 0.32578464115097 0.08849193913737 15.999 22 O 0.26291676070980 0.26291676070980 0.25000000000000 15.999 23 O 0.95864946934751 0.67421535884903 0.91150806086263 15.999 24 O 0.28443411049848 0.32578464115097 0.58849193913737 15.999 25 O 0.04135053065249 0.71556588950152 0.58849193913737 15.999 26 O 0.00000000000000 0.73708323929021 0.25000000000000 15.999 27 O 0.28443411049848 0.95864946934751 0.08849193913737 15.999 28 O 0.67421535884903 0.71556588950152 0.08849193913737 15.999 29 O 0.73708323929021 0.73708323929021 0.75000000000000 15.999 30 O 0.67421535884903 0.95864946934751 0.58849193913737 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.600944092498672 0.000000000000000 0.000000000000000 b -2.800472046249336 4.850559869280229 0.000000000000000 c 0.000000000000000 0.000000000000000 14.671889630000001 Atomic positions (fractional): *1 Ca 0.66666666666667 0.33333333333333 0.02484155469755 40.078 > 1 *2 Ca 0.66666666666667 0.33333333333333 0.30542286301342 40.078 > 2 3 Ca 0.66666666666667 0.33333333333333 0.80542286301342 40.078 > 3 4 Ca 0.66666666666667 0.33333333333333 0.52484155469755 40.078 > 4 5 Ca 0.33333333333333 0.66666666666667 0.19457713698658 40.078 > 5 6 Ca 0.33333333333333 0.66666666666667 0.69457713698658 40.078 > 6 7 Ca 0.33333333333333 0.66666666666667 0.47515844530245 40.078 > 7 8 Ca 0.33333333333333 0.66666666666667 0.97515844530245 40.078 > 8 *9 Ta 0.00000000000000 0.00000000000000 0.14631090201039 180.948 > 9 10 Ta 0.00000000000000 0.00000000000000 0.35368909798961 180.948 > 10 11 Ta 0.00000000000000 0.00000000000000 0.64631090201039 180.948 > 11 12 Ta 0.00000000000000 0.00000000000000 0.85368909798961 180.948 > 12 *13 O 0.26291676070980 0.00000000000000 0.75000000000000 15.999 > 13 *14 O 0.32578464115097 0.04135053065249 0.41150806086263 15.999 > 14 15 O 0.32578464115097 0.28443411049848 0.91150806086263 15.999 > 15 16 O 0.71556588950152 0.04135053065249 0.91150806086263 15.999 > 16 17 O 0.73708323929021 0.00000000000000 0.25000000000000 15.999 > 17 18 O 0.00000000000000 0.26291676070980 0.75000000000000 15.999 > 18 19 O 0.95864946934751 0.28443411049848 0.41150806086263 15.999 > 19 20 O 0.71556588950152 0.67421535884903 0.41150806086263 15.999 > 20 21 O 0.04135053065249 0.32578464115097 0.08849193913737 15.999 > 21 22 O 0.26291676070980 0.26291676070980 0.25000000000000 15.999 > 22 23 O 0.95864946934751 0.67421535884903 0.91150806086263 15.999 > 23 24 O 0.28443411049848 0.32578464115097 0.58849193913737 15.999 > 24 25 O 0.04135053065249 0.71556588950152 0.58849193913737 15.999 > 25 26 O 0.00000000000000 0.73708323929021 0.25000000000000 15.999 > 26 27 O 0.28443411049848 0.95864946934751 0.08849193913737 15.999 > 27 28 O 0.67421535884903 0.71556588950152 0.08849193913737 15.999 > 28 29 O 0.73708323929021 0.73708323929021 0.75000000000000 15.999 > 29 30 O 0.67421535884903 0.95864946934751 0.58849193913737 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.201888184997344 0.000000000000000 0.000000000000000 b -5.600944092498672 9.701119738560458 0.000000000000000 c 0.000000000000000 0.000000000000000 14.671889630000001 Atomic positions (fractional): *1 Ca 0.33333333333333 0.16666666666667 0.02484155469755 40.078 > 1 2 Ca 0.83333333333333 0.16666666666667 0.02484155469755 40.078 > 1 3 Ca 0.33333333333333 0.66666666666667 0.02484155469755 40.078 > 1 4 Ca 0.83333333333333 0.66666666666667 0.02484155469755 40.078 > 1 *5 Ca 0.33333333333333 0.16666666666667 0.30542286301342 40.078 > 2 6 Ca 0.83333333333333 0.16666666666667 0.30542286301342 40.078 > 2 7 Ca 0.33333333333333 0.66666666666667 0.30542286301342 40.078 > 2 8 Ca 0.83333333333333 0.66666666666667 0.30542286301342 40.078 > 2 9 Ca 0.33333333333333 0.16666666666667 0.80542286301342 40.078 > 3 10 Ca 0.83333333333333 0.16666666666667 0.80542286301342 40.078 > 3 11 Ca 0.33333333333333 0.66666666666667 0.80542286301342 40.078 > 3 12 Ca 0.83333333333333 0.66666666666667 0.80542286301342 40.078 > 3 13 Ca 0.33333333333333 0.16666666666667 0.52484155469755 40.078 > 4 14 Ca 0.83333333333333 0.16666666666667 0.52484155469755 40.078 > 4 15 Ca 0.33333333333333 0.66666666666667 0.52484155469755 40.078 > 4 16 Ca 0.83333333333333 0.66666666666667 0.52484155469755 40.078 > 4 17 Ca 0.16666666666667 0.33333333333333 0.19457713698658 40.078 > 5 18 Ca 0.66666666666667 0.33333333333333 0.19457713698658 40.078 > 5 19 Ca 0.16666666666667 0.83333333333333 0.19457713698658 40.078 > 5 20 Ca 0.66666666666667 0.83333333333333 0.19457713698658 40.078 > 5 21 Ca 0.16666666666667 0.33333333333333 0.69457713698658 40.078 > 6 22 Ca 0.66666666666667 0.33333333333333 0.69457713698658 40.078 > 6 23 Ca 0.16666666666667 0.83333333333333 0.69457713698658 40.078 > 6 24 Ca 0.66666666666667 0.83333333333333 0.69457713698658 40.078 > 6 25 Ca 0.16666666666667 0.33333333333333 0.47515844530245 40.078 > 7 26 Ca 0.66666666666667 0.33333333333333 0.47515844530245 40.078 > 7 27 Ca 0.16666666666667 0.83333333333333 0.47515844530245 40.078 > 7 28 Ca 0.66666666666667 0.83333333333333 0.47515844530245 40.078 > 7 29 Ca 0.16666666666667 0.33333333333333 0.97515844530245 40.078 > 8 30 Ca 0.66666666666667 0.33333333333333 0.97515844530245 40.078 > 8 31 Ca 0.16666666666667 0.83333333333333 0.97515844530245 40.078 > 8 32 Ca 0.66666666666667 0.83333333333333 0.97515844530245 40.078 > 8 *33 Ta 0.00000000000000 0.00000000000000 0.14631090201039 180.948 > 9 34 Ta 0.50000000000000 0.00000000000000 0.14631090201039 180.948 > 9 35 Ta 0.00000000000000 0.50000000000000 0.14631090201039 180.948 > 9 36 Ta 0.50000000000000 0.50000000000000 0.14631090201039 180.948 > 9 37 Ta 0.00000000000000 0.00000000000000 0.35368909798961 180.948 > 10 38 Ta 0.50000000000000 0.00000000000000 0.35368909798961 180.948 > 10 39 Ta 0.00000000000000 0.50000000000000 0.35368909798961 180.948 > 10 40 Ta 0.50000000000000 0.50000000000000 0.35368909798961 180.948 > 10 41 Ta 0.00000000000000 0.00000000000000 0.64631090201039 180.948 > 11 42 Ta 0.50000000000000 0.00000000000000 0.64631090201039 180.948 > 11 43 Ta 0.00000000000000 0.50000000000000 0.64631090201039 180.948 > 11 44 Ta 0.50000000000000 0.50000000000000 0.64631090201039 180.948 > 11 45 Ta 0.00000000000000 0.00000000000000 0.85368909798961 180.948 > 12 46 Ta 0.50000000000000 0.00000000000000 0.85368909798961 180.948 > 12 47 Ta 0.00000000000000 0.50000000000000 0.85368909798961 180.948 > 12 48 Ta 0.50000000000000 0.50000000000000 0.85368909798961 180.948 > 12 *49 O 0.13145838035490 0.00000000000000 0.75000000000000 15.999 > 13 50 O 0.63145838035490 0.00000000000000 0.75000000000000 15.999 > 13 51 O 0.13145838035490 0.50000000000000 0.75000000000000 15.999 > 13 52 O 0.63145838035490 0.50000000000000 0.75000000000000 15.999 > 13 *53 O 0.16289232057549 0.02067526532625 0.41150806086263 15.999 > 14 54 O 0.66289232057549 0.02067526532625 0.41150806086263 15.999 > 14 55 O 0.16289232057549 0.52067526532625 0.41150806086263 15.999 > 14 56 O 0.66289232057549 0.52067526532625 0.41150806086263 15.999 > 14 57 O 0.16289232057549 0.14221705524924 0.91150806086263 15.999 > 15 58 O 0.66289232057549 0.14221705524924 0.91150806086263 15.999 > 15 59 O 0.16289232057549 0.64221705524924 0.91150806086263 15.999 > 15 60 O 0.66289232057549 0.64221705524924 0.91150806086263 15.999 > 15 61 O 0.35778294475076 0.02067526532625 0.91150806086263 15.999 > 16 62 O 0.85778294475076 0.02067526532625 0.91150806086263 15.999 > 16 63 O 0.35778294475076 0.52067526532625 0.91150806086263 15.999 > 16 64 O 0.85778294475076 0.52067526532625 0.91150806086263 15.999 > 16 65 O 0.36854161964510 0.00000000000000 0.25000000000000 15.999 > 17 66 O 0.86854161964510 0.00000000000000 0.25000000000000 15.999 > 17 67 O 0.36854161964510 0.50000000000000 0.25000000000000 15.999 > 17 68 O 0.86854161964510 0.50000000000000 0.25000000000000 15.999 > 17 69 O 0.00000000000000 0.13145838035490 0.75000000000000 15.999 > 18 70 O 0.50000000000000 0.13145838035490 0.75000000000000 15.999 > 18 71 O 0.00000000000000 0.63145838035490 0.75000000000000 15.999 > 18 72 O 0.50000000000000 0.63145838035490 0.75000000000000 15.999 > 18 73 O 0.47932473467375 0.14221705524924 0.41150806086263 15.999 > 19 74 O 0.97932473467375 0.14221705524924 0.41150806086263 15.999 > 19 75 O 0.47932473467375 0.64221705524924 0.41150806086263 15.999 > 19 76 O 0.97932473467375 0.64221705524924 0.41150806086263 15.999 > 19 77 O 0.35778294475076 0.33710767942451 0.41150806086263 15.999 > 20 78 O 0.85778294475076 0.33710767942451 0.41150806086263 15.999 > 20 79 O 0.35778294475076 0.83710767942451 0.41150806086263 15.999 > 20 80 O 0.85778294475076 0.83710767942451 0.41150806086263 15.999 > 20 81 O 0.02067526532625 0.16289232057549 0.08849193913737 15.999 > 21 82 O 0.52067526532625 0.16289232057549 0.08849193913737 15.999 > 21 83 O 0.02067526532625 0.66289232057549 0.08849193913737 15.999 > 21 84 O 0.52067526532625 0.66289232057549 0.08849193913737 15.999 > 21 85 O 0.13145838035490 0.13145838035490 0.25000000000000 15.999 > 22 86 O 0.63145838035490 0.13145838035490 0.25000000000000 15.999 > 22 87 O 0.13145838035490 0.63145838035490 0.25000000000000 15.999 > 22 88 O 0.63145838035490 0.63145838035490 0.25000000000000 15.999 > 22 89 O 0.47932473467375 0.33710767942451 0.91150806086263 15.999 > 23 90 O 0.97932473467375 0.33710767942451 0.91150806086263 15.999 > 23 91 O 0.47932473467375 0.83710767942451 0.91150806086263 15.999 > 23 92 O 0.97932473467375 0.83710767942451 0.91150806086263 15.999 > 23 93 O 0.14221705524924 0.16289232057549 0.58849193913737 15.999 > 24 94 O 0.64221705524924 0.16289232057549 0.58849193913737 15.999 > 24 95 O 0.14221705524924 0.66289232057549 0.58849193913737 15.999 > 24 96 O 0.64221705524924 0.66289232057549 0.58849193913737 15.999 > 24 97 O 0.02067526532625 0.35778294475076 0.58849193913737 15.999 > 25 98 O 0.52067526532625 0.35778294475076 0.58849193913737 15.999 > 25 99 O 0.02067526532625 0.85778294475076 0.58849193913737 15.999 > 25 100 O 0.52067526532625 0.85778294475076 0.58849193913737 15.999 > 25 101 O 0.00000000000000 0.36854161964510 0.25000000000000 15.999 > 26 102 O 0.50000000000000 0.36854161964510 0.25000000000000 15.999 > 26 103 O 0.00000000000000 0.86854161964510 0.25000000000000 15.999 > 26 104 O 0.50000000000000 0.86854161964510 0.25000000000000 15.999 > 26 105 O 0.14221705524924 0.47932473467375 0.08849193913737 15.999 > 27 106 O 0.64221705524924 0.47932473467375 0.08849193913737 15.999 > 27 107 O 0.14221705524924 0.97932473467375 0.08849193913737 15.999 > 27 108 O 0.64221705524924 0.97932473467375 0.08849193913737 15.999 > 27 109 O 0.33710767942451 0.35778294475076 0.08849193913737 15.999 > 28 110 O 0.83710767942451 0.35778294475076 0.08849193913737 15.999 > 28 111 O 0.33710767942451 0.85778294475076 0.08849193913737 15.999 > 28 112 O 0.83710767942451 0.85778294475076 0.08849193913737 15.999 > 28 113 O 0.36854161964510 0.36854161964510 0.75000000000000 15.999 > 29 114 O 0.86854161964510 0.36854161964510 0.75000000000000 15.999 > 29 115 O 0.36854161964510 0.86854161964510 0.75000000000000 15.999 > 29 116 O 0.86854161964510 0.86854161964510 0.75000000000000 15.999 > 29 117 O 0.33710767942451 0.47932473467375 0.58849193913737 15.999 > 30 118 O 0.83710767942451 0.47932473467375 0.58849193913737 15.999 > 30 119 O 0.33710767942451 0.97932473467375 0.58849193913737 15.999 > 30 120 O 0.83710767942451 0.97932473467375 0.58849193913737 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9922210 -0.0000000 0.0000000 -0.0000000 3.9922210 0.0000000 0.0000000 0.0000000 3.8702366 -------------------------- Born effective charges -------------------------- 1 Ca 2.7574365 0.0516470 0.0000000 -0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 2 Ca 2.7428589 -0.0220712 0.0000000 0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 3 Ca 2.7428589 0.0220712 0.0000000 -0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 4 Ca 2.7574365 -0.0516470 0.0000000 0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 5 Ca 2.7428589 0.0220712 0.0000000 -0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 6 Ca 2.7428589 -0.0220712 0.0000000 0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 7 Ca 2.7574365 -0.0516470 0.0000000 0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 8 Ca 2.7574365 0.0516470 0.0000000 -0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 9 Ta 5.0058310 0.0941244 0.0000000 -0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 10 Ta 5.0058310 -0.0941244 0.0000000 0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 11 Ta 5.0058310 -0.0941244 0.0000000 0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 12 Ta 5.0058310 0.0941244 0.0000000 -0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 13 O -2.8533801 0.0000000 -0.0000000 -0.0000000 -1.5943525 -0.2865484 -0.0000000 -0.2195492 -2.4870869 14 O -3.1863333 -0.2584848 -0.8284104 -0.2892052 -1.5938846 0.0275642 -1.0613620 0.0500494 -2.0562349 15 O -2.2291535 -0.8418332 -0.3903339 -0.8111128 -2.5510644 -0.7312065 -0.4873369 -0.9441911 -2.0562349 16 O -3.1863333 0.2584848 0.8284104 0.2892052 -1.5938846 0.0275642 1.0613620 0.0500494 -2.0562349 17 O -2.8533801 0.0000000 -0.0000000 -0.0000000 -1.5943525 -0.2865484 -0.0000000 -0.2195492 -2.4870869 18 O -1.9091094 0.5451750 0.2481582 0.5451750 -2.5386232 0.1432742 0.1901352 0.1097746 -2.4870869 19 O -2.2291535 0.8418332 0.3903339 0.8111128 -2.5510644 -0.7312065 0.4873369 -0.9441911 -2.0562349 20 O -1.7548401 -0.5372678 0.4380765 -0.5679882 -3.0253779 0.7036424 0.5740250 0.8941417 -2.0562349 21 O -1.7548401 0.5372678 -0.4380765 0.5679882 -3.0253779 0.7036424 -0.5740250 0.8941417 -2.0562349 22 O -1.9091094 -0.5451750 -0.2481582 -0.5451750 -2.5386232 0.1432742 -0.1901352 0.1097746 -2.4870869 23 O -1.7548401 0.5372678 -0.4380765 0.5679882 -3.0253779 0.7036424 -0.5740250 0.8941417 -2.0562349 24 O -1.7548401 -0.5372678 0.4380765 -0.5679882 -3.0253779 0.7036424 0.5740250 0.8941417 -2.0562349 25 O -2.2291535 0.8418332 0.3903339 0.8111128 -2.5510644 -0.7312065 0.4873369 -0.9441911 -2.0562349 26 O -1.9091094 0.5451750 0.2481582 0.5451750 -2.5386232 0.1432742 0.1901352 0.1097746 -2.4870869 27 O -3.1863333 0.2584848 0.8284104 0.2892052 -1.5938846 0.0275642 1.0613620 0.0500494 -2.0562349 28 O -2.2291535 -0.8418332 -0.3903339 -0.8111128 -2.5510644 -0.7312065 -0.4873369 -0.9441911 -2.0562349 29 O -1.9091094 -0.5451750 -0.2481582 -0.5451750 -2.5386232 0.1432742 -0.1901352 0.1097746 -2.4870869 30 O -3.1863333 -0.2584848 -0.8284104 -0.2892052 -1.5938846 0.0275642 -1.0613620 0.0500494 -2.0562349 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1426 Number of blocks in projector: 835 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 154 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 190 Use standard eigh solver. Tree of FC basis block matrices: - (1426, 1403), data: False |-- (190, 185), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 6), data: (660, 18) @ (18, 6) |-- (160, 154), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 1.986 Solver_block: 200 / 320 - Time: 1.998 Solver_block: 300 / 320 - Time: 1.995 Solver_block: 320 / 320 - Time: 0.482 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.496 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1426 Number of blocks in projector: 835 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 154 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 190 Use standard eigh solver. Tree of FC basis block matrices: - (1426, 1403), data: False |-- (190, 185), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 6), data: (660, 18) @ (18, 6) |-- (160, 154), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 2026-01-09 01:29:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:29:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3c1 (165) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.600944092498672 0.000000000000000 0.000000000000000 b -2.800472046249336 4.850559869280229 0.000000000000000 c 0.000000000000000 0.000000000000000 14.671889630000001 Atomic positions (fractional): 1 Ca 0.66666666666667 0.33333333333333 0.02484155469755 40.078 2 Ca 0.66666666666667 0.33333333333333 0.30542286301342 40.078 3 Ca 0.66666666666667 0.33333333333333 0.80542286301342 40.078 4 Ca 0.66666666666667 0.33333333333333 0.52484155469755 40.078 5 Ca 0.33333333333333 0.66666666666667 0.19457713698658 40.078 6 Ca 0.33333333333333 0.66666666666667 0.69457713698658 40.078 7 Ca 0.33333333333333 0.66666666666667 0.47515844530245 40.078 8 Ca 0.33333333333333 0.66666666666667 0.97515844530245 40.078 9 Ta 0.00000000000000 0.00000000000000 0.14631090201039 180.948 10 Ta 0.00000000000000 0.00000000000000 0.35368909798961 180.948 11 Ta 0.00000000000000 0.00000000000000 0.64631090201039 180.948 12 Ta 0.00000000000000 0.00000000000000 0.85368909798961 180.948 13 O 0.26291676070980 0.00000000000000 0.75000000000000 15.999 14 O 0.32578464115097 0.04135053065249 0.41150806086263 15.999 15 O 0.32578464115097 0.28443411049848 0.91150806086263 15.999 16 O 0.71556588950152 0.04135053065249 0.91150806086263 15.999 17 O 0.73708323929021 0.00000000000000 0.25000000000000 15.999 18 O 0.00000000000000 0.26291676070980 0.75000000000000 15.999 19 O 0.95864946934751 0.28443411049848 0.41150806086263 15.999 20 O 0.71556588950152 0.67421535884903 0.41150806086263 15.999 21 O 0.04135053065249 0.32578464115097 0.08849193913737 15.999 22 O 0.26291676070980 0.26291676070980 0.25000000000000 15.999 23 O 0.95864946934751 0.67421535884903 0.91150806086263 15.999 24 O 0.28443411049848 0.32578464115097 0.58849193913737 15.999 25 O 0.04135053065249 0.71556588950152 0.58849193913737 15.999 26 O 0.00000000000000 0.73708323929021 0.25000000000000 15.999 27 O 0.28443411049848 0.95864946934751 0.08849193913737 15.999 28 O 0.67421535884903 0.71556588950152 0.08849193913737 15.999 29 O 0.73708323929021 0.73708323929021 0.75000000000000 15.999 30 O 0.67421535884903 0.95864946934751 0.58849193913737 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.201888184997344 0.000000000000000 0.000000000000000 b -5.600944092498672 9.701119738560458 0.000000000000000 c 0.000000000000000 0.000000000000000 14.671889630000001 Atomic positions (fractional): 1 Ca 0.33333333333333 0.16666666666667 0.02484155469755 40.078 > 1 2 Ca 0.83333333333333 0.16666666666667 0.02484155469755 40.078 > 1 3 Ca 0.33333333333333 0.66666666666667 0.02484155469755 40.078 > 1 4 Ca 0.83333333333333 0.66666666666667 0.02484155469755 40.078 > 1 5 Ca 0.33333333333333 0.16666666666667 0.30542286301342 40.078 > 5 6 Ca 0.83333333333333 0.16666666666667 0.30542286301342 40.078 > 5 7 Ca 0.33333333333333 0.66666666666667 0.30542286301342 40.078 > 5 8 Ca 0.83333333333333 0.66666666666667 0.30542286301342 40.078 > 5 9 Ca 0.33333333333333 0.16666666666667 0.80542286301342 40.078 > 9 10 Ca 0.83333333333333 0.16666666666667 0.80542286301342 40.078 > 9 11 Ca 0.33333333333333 0.66666666666667 0.80542286301342 40.078 > 9 12 Ca 0.83333333333333 0.66666666666667 0.80542286301342 40.078 > 9 13 Ca 0.33333333333333 0.16666666666667 0.52484155469755 40.078 > 13 14 Ca 0.83333333333333 0.16666666666667 0.52484155469755 40.078 > 13 15 Ca 0.33333333333333 0.66666666666667 0.52484155469755 40.078 > 13 16 Ca 0.83333333333333 0.66666666666667 0.52484155469755 40.078 > 13 17 Ca 0.16666666666667 0.33333333333333 0.19457713698658 40.078 > 17 18 Ca 0.66666666666667 0.33333333333333 0.19457713698658 40.078 > 17 19 Ca 0.16666666666667 0.83333333333333 0.19457713698658 40.078 > 17 20 Ca 0.66666666666667 0.83333333333333 0.19457713698658 40.078 > 17 21 Ca 0.16666666666667 0.33333333333333 0.69457713698658 40.078 > 21 22 Ca 0.66666666666667 0.33333333333333 0.69457713698658 40.078 > 21 23 Ca 0.16666666666667 0.83333333333333 0.69457713698658 40.078 > 21 24 Ca 0.66666666666667 0.83333333333333 0.69457713698658 40.078 > 21 25 Ca 0.16666666666667 0.33333333333333 0.47515844530245 40.078 > 25 26 Ca 0.66666666666667 0.33333333333333 0.47515844530245 40.078 > 25 27 Ca 0.16666666666667 0.83333333333333 0.47515844530245 40.078 > 25 28 Ca 0.66666666666667 0.83333333333333 0.47515844530245 40.078 > 25 29 Ca 0.16666666666667 0.33333333333333 0.97515844530245 40.078 > 29 30 Ca 0.66666666666667 0.33333333333333 0.97515844530245 40.078 > 29 31 Ca 0.16666666666667 0.83333333333333 0.97515844530245 40.078 > 29 32 Ca 0.66666666666667 0.83333333333333 0.97515844530245 40.078 > 29 33 Ta 0.00000000000000 0.00000000000000 0.14631090201039 180.948 > 33 34 Ta 0.50000000000000 0.00000000000000 0.14631090201039 180.948 > 33 35 Ta 0.00000000000000 0.50000000000000 0.14631090201039 180.948 > 33 36 Ta 0.50000000000000 0.50000000000000 0.14631090201039 180.948 > 33 37 Ta 0.00000000000000 0.00000000000000 0.35368909798961 180.948 > 37 38 Ta 0.50000000000000 0.00000000000000 0.35368909798961 180.948 > 37 39 Ta 0.00000000000000 0.50000000000000 0.35368909798961 180.948 > 37 40 Ta 0.50000000000000 0.50000000000000 0.35368909798961 180.948 > 37 41 Ta 0.00000000000000 0.00000000000000 0.64631090201039 180.948 > 41 42 Ta 0.50000000000000 0.00000000000000 0.64631090201039 180.948 > 41 43 Ta 0.00000000000000 0.50000000000000 0.64631090201039 180.948 > 41 44 Ta 0.50000000000000 0.50000000000000 0.64631090201039 180.948 > 41 45 Ta 0.00000000000000 0.00000000000000 0.85368909798961 180.948 > 45 46 Ta 0.50000000000000 0.00000000000000 0.85368909798961 180.948 > 45 47 Ta 0.00000000000000 0.50000000000000 0.85368909798961 180.948 > 45 48 Ta 0.50000000000000 0.50000000000000 0.85368909798961 180.948 > 45 49 O 0.13145838035490 0.00000000000000 0.75000000000000 15.999 > 49 50 O 0.63145838035490 0.00000000000000 0.75000000000000 15.999 > 49 51 O 0.13145838035490 0.50000000000000 0.75000000000000 15.999 > 49 52 O 0.63145838035490 0.50000000000000 0.75000000000000 15.999 > 49 53 O 0.16289232057549 0.02067526532625 0.41150806086263 15.999 > 53 54 O 0.66289232057549 0.02067526532625 0.41150806086263 15.999 > 53 55 O 0.16289232057549 0.52067526532625 0.41150806086263 15.999 > 53 56 O 0.66289232057549 0.52067526532625 0.41150806086263 15.999 > 53 57 O 0.16289232057549 0.14221705524924 0.91150806086263 15.999 > 57 58 O 0.66289232057549 0.14221705524924 0.91150806086263 15.999 > 57 59 O 0.16289232057549 0.64221705524924 0.91150806086263 15.999 > 57 60 O 0.66289232057549 0.64221705524924 0.91150806086263 15.999 > 57 61 O 0.35778294475076 0.02067526532625 0.91150806086263 15.999 > 61 62 O 0.85778294475076 0.02067526532625 0.91150806086263 15.999 > 61 63 O 0.35778294475076 0.52067526532625 0.91150806086263 15.999 > 61 64 O 0.85778294475076 0.52067526532625 0.91150806086263 15.999 > 61 65 O 0.36854161964510 0.00000000000000 0.25000000000000 15.999 > 65 66 O 0.86854161964510 0.00000000000000 0.25000000000000 15.999 > 65 67 O 0.36854161964510 0.50000000000000 0.25000000000000 15.999 > 65 68 O 0.86854161964510 0.50000000000000 0.25000000000000 15.999 > 65 69 O 0.00000000000000 0.13145838035490 0.75000000000000 15.999 > 69 70 O 0.50000000000000 0.13145838035490 0.75000000000000 15.999 > 69 71 O 0.00000000000000 0.63145838035490 0.75000000000000 15.999 > 69 72 O 0.50000000000000 0.63145838035490 0.75000000000000 15.999 > 69 73 O 0.47932473467375 0.14221705524924 0.41150806086263 15.999 > 73 74 O 0.97932473467375 0.14221705524924 0.41150806086263 15.999 > 73 75 O 0.47932473467375 0.64221705524924 0.41150806086263 15.999 > 73 76 O 0.97932473467375 0.64221705524924 0.41150806086263 15.999 > 73 77 O 0.35778294475076 0.33710767942451 0.41150806086263 15.999 > 77 78 O 0.85778294475076 0.33710767942451 0.41150806086263 15.999 > 77 79 O 0.35778294475076 0.83710767942451 0.41150806086263 15.999 > 77 80 O 0.85778294475076 0.83710767942451 0.41150806086263 15.999 > 77 81 O 0.02067526532625 0.16289232057549 0.08849193913737 15.999 > 81 82 O 0.52067526532625 0.16289232057549 0.08849193913737 15.999 > 81 83 O 0.02067526532625 0.66289232057549 0.08849193913737 15.999 > 81 84 O 0.52067526532625 0.66289232057549 0.08849193913737 15.999 > 81 85 O 0.13145838035490 0.13145838035490 0.25000000000000 15.999 > 85 86 O 0.63145838035490 0.13145838035490 0.25000000000000 15.999 > 85 87 O 0.13145838035490 0.63145838035490 0.25000000000000 15.999 > 85 88 O 0.63145838035490 0.63145838035490 0.25000000000000 15.999 > 85 89 O 0.47932473467375 0.33710767942451 0.91150806086263 15.999 > 89 90 O 0.97932473467375 0.33710767942451 0.91150806086263 15.999 > 89 91 O 0.47932473467375 0.83710767942451 0.91150806086263 15.999 > 89 92 O 0.97932473467375 0.83710767942451 0.91150806086263 15.999 > 89 93 O 0.14221705524924 0.16289232057549 0.58849193913737 15.999 > 93 94 O 0.64221705524924 0.16289232057549 0.58849193913737 15.999 > 93 95 O 0.14221705524924 0.66289232057549 0.58849193913737 15.999 > 93 96 O 0.64221705524924 0.66289232057549 0.58849193913737 15.999 > 93 97 O 0.02067526532625 0.35778294475076 0.58849193913737 15.999 > 97 98 O 0.52067526532625 0.35778294475076 0.58849193913737 15.999 > 97 99 O 0.02067526532625 0.85778294475076 0.58849193913737 15.999 > 97 100 O 0.52067526532625 0.85778294475076 0.58849193913737 15.999 > 97 101 O 0.00000000000000 0.36854161964510 0.25000000000000 15.999 > 101 102 O 0.50000000000000 0.36854161964510 0.25000000000000 15.999 > 101 103 O 0.00000000000000 0.86854161964510 0.25000000000000 15.999 > 101 104 O 0.50000000000000 0.86854161964510 0.25000000000000 15.999 > 101 105 O 0.14221705524924 0.47932473467375 0.08849193913737 15.999 > 105 106 O 0.64221705524924 0.47932473467375 0.08849193913737 15.999 > 105 107 O 0.14221705524924 0.97932473467375 0.08849193913737 15.999 > 105 108 O 0.64221705524924 0.97932473467375 0.08849193913737 15.999 > 105 109 O 0.33710767942451 0.35778294475076 0.08849193913737 15.999 > 109 110 O 0.83710767942451 0.35778294475076 0.08849193913737 15.999 > 109 111 O 0.33710767942451 0.85778294475076 0.08849193913737 15.999 > 109 112 O 0.83710767942451 0.85778294475076 0.08849193913737 15.999 > 109 113 O 0.36854161964510 0.36854161964510 0.75000000000000 15.999 > 113 114 O 0.86854161964510 0.36854161964510 0.75000000000000 15.999 > 113 115 O 0.36854161964510 0.86854161964510 0.75000000000000 15.999 > 113 116 O 0.86854161964510 0.86854161964510 0.75000000000000 15.999 > 113 117 O 0.33710767942451 0.47932473467375 0.58849193913737 15.999 > 117 118 O 0.83710767942451 0.47932473467375 0.58849193913737 15.999 > 117 119 O 0.33710767942451 0.97932473467375 0.58849193913737 15.999 > 117 120 O 0.83710767942451 0.97932473467375 0.58849193913737 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9922210 -0.0000000 0.0000000 -0.0000000 3.9922210 0.0000000 0.0000000 0.0000000 3.8702366 -------------------------- Born effective charges -------------------------- 1 Ca 2.7574365 0.0516470 0.0000000 -0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 2 Ca 2.7428589 -0.0220712 0.0000000 0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 3 Ca 2.7428589 0.0220712 0.0000000 -0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 4 Ca 2.7574365 -0.0516470 0.0000000 0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 5 Ca 2.7428589 0.0220712 0.0000000 -0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 6 Ca 2.7428589 -0.0220712 0.0000000 0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 7 Ca 2.7574365 -0.0516470 0.0000000 0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 8 Ca 2.7574365 0.0516470 0.0000000 -0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 9 Ta 5.0058310 0.0941244 0.0000000 -0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 10 Ta 5.0058310 -0.0941244 0.0000000 0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 11 Ta 5.0058310 -0.0941244 0.0000000 0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 12 Ta 5.0058310 0.0941244 0.0000000 -0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 13 O -2.8533801 0.0000000 -0.0000000 -0.0000000 -1.5943525 -0.2865484 -0.0000000 -0.2195492 -2.4870869 14 O -3.1863333 -0.2584848 -0.8284104 -0.2892052 -1.5938846 0.0275642 -1.0613620 0.0500494 -2.0562349 15 O -2.2291535 -0.8418332 -0.3903339 -0.8111128 -2.5510644 -0.7312065 -0.4873369 -0.9441911 -2.0562349 16 O -3.1863333 0.2584848 0.8284104 0.2892052 -1.5938846 0.0275642 1.0613620 0.0500494 -2.0562349 17 O -2.8533801 0.0000000 -0.0000000 -0.0000000 -1.5943525 -0.2865484 -0.0000000 -0.2195492 -2.4870869 18 O -1.9091094 0.5451750 0.2481582 0.5451750 -2.5386232 0.1432742 0.1901352 0.1097746 -2.4870869 19 O -2.2291535 0.8418332 0.3903339 0.8111128 -2.5510644 -0.7312065 0.4873369 -0.9441911 -2.0562349 20 O -1.7548401 -0.5372678 0.4380765 -0.5679882 -3.0253779 0.7036424 0.5740250 0.8941417 -2.0562349 21 O -1.7548401 0.5372678 -0.4380765 0.5679882 -3.0253779 0.7036424 -0.5740250 0.8941417 -2.0562349 22 O -1.9091094 -0.5451750 -0.2481582 -0.5451750 -2.5386232 0.1432742 -0.1901352 0.1097746 -2.4870869 23 O -1.7548401 0.5372678 -0.4380765 0.5679882 -3.0253779 0.7036424 -0.5740250 0.8941417 -2.0562349 24 O -1.7548401 -0.5372678 0.4380765 -0.5679882 -3.0253779 0.7036424 0.5740250 0.8941417 -2.0562349 25 O -2.2291535 0.8418332 0.3903339 0.8111128 -2.5510644 -0.7312065 0.4873369 -0.9441911 -2.0562349 26 O -1.9091094 0.5451750 0.2481582 0.5451750 -2.5386232 0.1432742 0.1901352 0.1097746 -2.4870869 27 O -3.1863333 0.2584848 0.8284104 0.2892052 -1.5938846 0.0275642 1.0613620 0.0500494 -2.0562349 28 O -2.2291535 -0.8418332 -0.3903339 -0.8111128 -2.5510644 -0.7312065 -0.4873369 -0.9441911 -2.0562349 29 O -1.9091094 -0.5451750 -0.2481582 -0.5451750 -2.5386232 0.1432742 -0.1901352 0.1097746 -2.4870869 30 O -3.1863333 -0.2584848 -0.8284104 -0.2892052 -1.5938846 0.0275642 -1.0613620 0.0500494 -2.0562349 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (xzx) -0.00000005 (xzx) -0.00000005 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000006 (xy) 0.00000006 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:30:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:30:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3c1 (165) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.600944092498672 0.000000000000000 0.000000000000000 b -2.800472046249336 4.850559869280229 0.000000000000000 c 0.000000000000000 0.000000000000000 14.671889630000001 Atomic positions (fractional): 1 Ca 0.66666666666667 0.33333333333333 0.02484155469755 40.078 2 Ca 0.66666666666667 0.33333333333333 0.30542286301342 40.078 3 Ca 0.66666666666667 0.33333333333333 0.80542286301342 40.078 4 Ca 0.66666666666667 0.33333333333333 0.52484155469755 40.078 5 Ca 0.33333333333333 0.66666666666667 0.19457713698658 40.078 6 Ca 0.33333333333333 0.66666666666667 0.69457713698658 40.078 7 Ca 0.33333333333333 0.66666666666667 0.47515844530245 40.078 8 Ca 0.33333333333333 0.66666666666667 0.97515844530245 40.078 9 Ta 0.00000000000000 0.00000000000000 0.14631090201039 180.948 10 Ta 0.00000000000000 0.00000000000000 0.35368909798961 180.948 11 Ta 0.00000000000000 0.00000000000000 0.64631090201039 180.948 12 Ta 0.00000000000000 0.00000000000000 0.85368909798961 180.948 13 O 0.26291676070980 0.00000000000000 0.75000000000000 15.999 14 O 0.32578464115097 0.04135053065249 0.41150806086263 15.999 15 O 0.32578464115097 0.28443411049848 0.91150806086263 15.999 16 O 0.71556588950152 0.04135053065249 0.91150806086263 15.999 17 O 0.73708323929021 0.00000000000000 0.25000000000000 15.999 18 O 0.00000000000000 0.26291676070980 0.75000000000000 15.999 19 O 0.95864946934751 0.28443411049848 0.41150806086263 15.999 20 O 0.71556588950152 0.67421535884903 0.41150806086263 15.999 21 O 0.04135053065249 0.32578464115097 0.08849193913737 15.999 22 O 0.26291676070980 0.26291676070980 0.25000000000000 15.999 23 O 0.95864946934751 0.67421535884903 0.91150806086263 15.999 24 O 0.28443411049848 0.32578464115097 0.58849193913737 15.999 25 O 0.04135053065249 0.71556588950152 0.58849193913737 15.999 26 O 0.00000000000000 0.73708323929021 0.25000000000000 15.999 27 O 0.28443411049848 0.95864946934751 0.08849193913737 15.999 28 O 0.67421535884903 0.71556588950152 0.08849193913737 15.999 29 O 0.73708323929021 0.73708323929021 0.75000000000000 15.999 30 O 0.67421535884903 0.95864946934751 0.58849193913737 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.201888184997344 0.000000000000000 0.000000000000000 b -5.600944092498672 9.701119738560458 0.000000000000000 c 0.000000000000000 0.000000000000000 14.671889630000001 Atomic positions (fractional): 1 Ca 0.33333333333333 0.16666666666667 0.02484155469755 40.078 > 1 2 Ca 0.83333333333333 0.16666666666667 0.02484155469755 40.078 > 1 3 Ca 0.33333333333333 0.66666666666667 0.02484155469755 40.078 > 1 4 Ca 0.83333333333333 0.66666666666667 0.02484155469755 40.078 > 1 5 Ca 0.33333333333333 0.16666666666667 0.30542286301342 40.078 > 5 6 Ca 0.83333333333333 0.16666666666667 0.30542286301342 40.078 > 5 7 Ca 0.33333333333333 0.66666666666667 0.30542286301342 40.078 > 5 8 Ca 0.83333333333333 0.66666666666667 0.30542286301342 40.078 > 5 9 Ca 0.33333333333333 0.16666666666667 0.80542286301342 40.078 > 9 10 Ca 0.83333333333333 0.16666666666667 0.80542286301342 40.078 > 9 11 Ca 0.33333333333333 0.66666666666667 0.80542286301342 40.078 > 9 12 Ca 0.83333333333333 0.66666666666667 0.80542286301342 40.078 > 9 13 Ca 0.33333333333333 0.16666666666667 0.52484155469755 40.078 > 13 14 Ca 0.83333333333333 0.16666666666667 0.52484155469755 40.078 > 13 15 Ca 0.33333333333333 0.66666666666667 0.52484155469755 40.078 > 13 16 Ca 0.83333333333333 0.66666666666667 0.52484155469755 40.078 > 13 17 Ca 0.16666666666667 0.33333333333333 0.19457713698658 40.078 > 17 18 Ca 0.66666666666667 0.33333333333333 0.19457713698658 40.078 > 17 19 Ca 0.16666666666667 0.83333333333333 0.19457713698658 40.078 > 17 20 Ca 0.66666666666667 0.83333333333333 0.19457713698658 40.078 > 17 21 Ca 0.16666666666667 0.33333333333333 0.69457713698658 40.078 > 21 22 Ca 0.66666666666667 0.33333333333333 0.69457713698658 40.078 > 21 23 Ca 0.16666666666667 0.83333333333333 0.69457713698658 40.078 > 21 24 Ca 0.66666666666667 0.83333333333333 0.69457713698658 40.078 > 21 25 Ca 0.16666666666667 0.33333333333333 0.47515844530245 40.078 > 25 26 Ca 0.66666666666667 0.33333333333333 0.47515844530245 40.078 > 25 27 Ca 0.16666666666667 0.83333333333333 0.47515844530245 40.078 > 25 28 Ca 0.66666666666667 0.83333333333333 0.47515844530245 40.078 > 25 29 Ca 0.16666666666667 0.33333333333333 0.97515844530245 40.078 > 29 30 Ca 0.66666666666667 0.33333333333333 0.97515844530245 40.078 > 29 31 Ca 0.16666666666667 0.83333333333333 0.97515844530245 40.078 > 29 32 Ca 0.66666666666667 0.83333333333333 0.97515844530245 40.078 > 29 33 Ta 0.00000000000000 0.00000000000000 0.14631090201039 180.948 > 33 34 Ta 0.50000000000000 0.00000000000000 0.14631090201039 180.948 > 33 35 Ta 0.00000000000000 0.50000000000000 0.14631090201039 180.948 > 33 36 Ta 0.50000000000000 0.50000000000000 0.14631090201039 180.948 > 33 37 Ta 0.00000000000000 0.00000000000000 0.35368909798961 180.948 > 37 38 Ta 0.50000000000000 0.00000000000000 0.35368909798961 180.948 > 37 39 Ta 0.00000000000000 0.50000000000000 0.35368909798961 180.948 > 37 40 Ta 0.50000000000000 0.50000000000000 0.35368909798961 180.948 > 37 41 Ta 0.00000000000000 0.00000000000000 0.64631090201039 180.948 > 41 42 Ta 0.50000000000000 0.00000000000000 0.64631090201039 180.948 > 41 43 Ta 0.00000000000000 0.50000000000000 0.64631090201039 180.948 > 41 44 Ta 0.50000000000000 0.50000000000000 0.64631090201039 180.948 > 41 45 Ta 0.00000000000000 0.00000000000000 0.85368909798961 180.948 > 45 46 Ta 0.50000000000000 0.00000000000000 0.85368909798961 180.948 > 45 47 Ta 0.00000000000000 0.50000000000000 0.85368909798961 180.948 > 45 48 Ta 0.50000000000000 0.50000000000000 0.85368909798961 180.948 > 45 49 O 0.13145838035490 0.00000000000000 0.75000000000000 15.999 > 49 50 O 0.63145838035490 0.00000000000000 0.75000000000000 15.999 > 49 51 O 0.13145838035490 0.50000000000000 0.75000000000000 15.999 > 49 52 O 0.63145838035490 0.50000000000000 0.75000000000000 15.999 > 49 53 O 0.16289232057549 0.02067526532625 0.41150806086263 15.999 > 53 54 O 0.66289232057549 0.02067526532625 0.41150806086263 15.999 > 53 55 O 0.16289232057549 0.52067526532625 0.41150806086263 15.999 > 53 56 O 0.66289232057549 0.52067526532625 0.41150806086263 15.999 > 53 57 O 0.16289232057549 0.14221705524924 0.91150806086263 15.999 > 57 58 O 0.66289232057549 0.14221705524924 0.91150806086263 15.999 > 57 59 O 0.16289232057549 0.64221705524924 0.91150806086263 15.999 > 57 60 O 0.66289232057549 0.64221705524924 0.91150806086263 15.999 > 57 61 O 0.35778294475076 0.02067526532625 0.91150806086263 15.999 > 61 62 O 0.85778294475076 0.02067526532625 0.91150806086263 15.999 > 61 63 O 0.35778294475076 0.52067526532625 0.91150806086263 15.999 > 61 64 O 0.85778294475076 0.52067526532625 0.91150806086263 15.999 > 61 65 O 0.36854161964510 0.00000000000000 0.25000000000000 15.999 > 65 66 O 0.86854161964510 0.00000000000000 0.25000000000000 15.999 > 65 67 O 0.36854161964510 0.50000000000000 0.25000000000000 15.999 > 65 68 O 0.86854161964510 0.50000000000000 0.25000000000000 15.999 > 65 69 O 0.00000000000000 0.13145838035490 0.75000000000000 15.999 > 69 70 O 0.50000000000000 0.13145838035490 0.75000000000000 15.999 > 69 71 O 0.00000000000000 0.63145838035490 0.75000000000000 15.999 > 69 72 O 0.50000000000000 0.63145838035490 0.75000000000000 15.999 > 69 73 O 0.47932473467375 0.14221705524924 0.41150806086263 15.999 > 73 74 O 0.97932473467375 0.14221705524924 0.41150806086263 15.999 > 73 75 O 0.47932473467375 0.64221705524924 0.41150806086263 15.999 > 73 76 O 0.97932473467375 0.64221705524924 0.41150806086263 15.999 > 73 77 O 0.35778294475076 0.33710767942451 0.41150806086263 15.999 > 77 78 O 0.85778294475076 0.33710767942451 0.41150806086263 15.999 > 77 79 O 0.35778294475076 0.83710767942451 0.41150806086263 15.999 > 77 80 O 0.85778294475076 0.83710767942451 0.41150806086263 15.999 > 77 81 O 0.02067526532625 0.16289232057549 0.08849193913737 15.999 > 81 82 O 0.52067526532625 0.16289232057549 0.08849193913737 15.999 > 81 83 O 0.02067526532625 0.66289232057549 0.08849193913737 15.999 > 81 84 O 0.52067526532625 0.66289232057549 0.08849193913737 15.999 > 81 85 O 0.13145838035490 0.13145838035490 0.25000000000000 15.999 > 85 86 O 0.63145838035490 0.13145838035490 0.25000000000000 15.999 > 85 87 O 0.13145838035490 0.63145838035490 0.25000000000000 15.999 > 85 88 O 0.63145838035490 0.63145838035490 0.25000000000000 15.999 > 85 89 O 0.47932473467375 0.33710767942451 0.91150806086263 15.999 > 89 90 O 0.97932473467375 0.33710767942451 0.91150806086263 15.999 > 89 91 O 0.47932473467375 0.83710767942451 0.91150806086263 15.999 > 89 92 O 0.97932473467375 0.83710767942451 0.91150806086263 15.999 > 89 93 O 0.14221705524924 0.16289232057549 0.58849193913737 15.999 > 93 94 O 0.64221705524924 0.16289232057549 0.58849193913737 15.999 > 93 95 O 0.14221705524924 0.66289232057549 0.58849193913737 15.999 > 93 96 O 0.64221705524924 0.66289232057549 0.58849193913737 15.999 > 93 97 O 0.02067526532625 0.35778294475076 0.58849193913737 15.999 > 97 98 O 0.52067526532625 0.35778294475076 0.58849193913737 15.999 > 97 99 O 0.02067526532625 0.85778294475076 0.58849193913737 15.999 > 97 100 O 0.52067526532625 0.85778294475076 0.58849193913737 15.999 > 97 101 O 0.00000000000000 0.36854161964510 0.25000000000000 15.999 > 101 102 O 0.50000000000000 0.36854161964510 0.25000000000000 15.999 > 101 103 O 0.00000000000000 0.86854161964510 0.25000000000000 15.999 > 101 104 O 0.50000000000000 0.86854161964510 0.25000000000000 15.999 > 101 105 O 0.14221705524924 0.47932473467375 0.08849193913737 15.999 > 105 106 O 0.64221705524924 0.47932473467375 0.08849193913737 15.999 > 105 107 O 0.14221705524924 0.97932473467375 0.08849193913737 15.999 > 105 108 O 0.64221705524924 0.97932473467375 0.08849193913737 15.999 > 105 109 O 0.33710767942451 0.35778294475076 0.08849193913737 15.999 > 109 110 O 0.83710767942451 0.35778294475076 0.08849193913737 15.999 > 109 111 O 0.33710767942451 0.85778294475076 0.08849193913737 15.999 > 109 112 O 0.83710767942451 0.85778294475076 0.08849193913737 15.999 > 109 113 O 0.36854161964510 0.36854161964510 0.75000000000000 15.999 > 113 114 O 0.86854161964510 0.36854161964510 0.75000000000000 15.999 > 113 115 O 0.36854161964510 0.86854161964510 0.75000000000000 15.999 > 113 116 O 0.86854161964510 0.86854161964510 0.75000000000000 15.999 > 113 117 O 0.33710767942451 0.47932473467375 0.58849193913737 15.999 > 117 118 O 0.83710767942451 0.47932473467375 0.58849193913737 15.999 > 117 119 O 0.33710767942451 0.97932473467375 0.58849193913737 15.999 > 117 120 O 0.83710767942451 0.97932473467375 0.58849193913737 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9922210 -0.0000000 0.0000000 -0.0000000 3.9922210 0.0000000 0.0000000 0.0000000 3.8702366 -------------------------- Born effective charges -------------------------- 1 Ca 2.7574365 0.0516470 0.0000000 -0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 2 Ca 2.7428589 -0.0220712 0.0000000 0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 3 Ca 2.7428589 0.0220712 0.0000000 -0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 4 Ca 2.7574365 -0.0516470 0.0000000 0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 5 Ca 2.7428589 0.0220712 0.0000000 -0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 6 Ca 2.7428589 -0.0220712 0.0000000 0.0220712 2.7428589 -0.0000000 -0.0000000 0.0000000 1.7396124 7 Ca 2.7574365 -0.0516470 0.0000000 0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 8 Ca 2.7574365 0.0516470 0.0000000 -0.0516470 2.7574365 -0.0000000 -0.0000000 0.0000000 2.8568895 9 Ta 5.0058310 0.0941244 0.0000000 -0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 10 Ta 5.0058310 -0.0941244 0.0000000 0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 11 Ta 5.0058310 -0.0941244 0.0000000 0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 12 Ta 5.0058310 0.0941244 0.0000000 -0.0941244 5.0058310 -0.0000000 -0.0000000 0.0000000 5.3028331 13 O -2.8533801 0.0000000 -0.0000000 -0.0000000 -1.5943525 -0.2865484 -0.0000000 -0.2195492 -2.4870869 14 O -3.1863333 -0.2584848 -0.8284104 -0.2892052 -1.5938846 0.0275642 -1.0613620 0.0500494 -2.0562349 15 O -2.2291535 -0.8418332 -0.3903339 -0.8111128 -2.5510644 -0.7312065 -0.4873369 -0.9441911 -2.0562349 16 O -3.1863333 0.2584848 0.8284104 0.2892052 -1.5938846 0.0275642 1.0613620 0.0500494 -2.0562349 17 O -2.8533801 0.0000000 -0.0000000 -0.0000000 -1.5943525 -0.2865484 -0.0000000 -0.2195492 -2.4870869 18 O -1.9091094 0.5451750 0.2481582 0.5451750 -2.5386232 0.1432742 0.1901352 0.1097746 -2.4870869 19 O -2.2291535 0.8418332 0.3903339 0.8111128 -2.5510644 -0.7312065 0.4873369 -0.9441911 -2.0562349 20 O -1.7548401 -0.5372678 0.4380765 -0.5679882 -3.0253779 0.7036424 0.5740250 0.8941417 -2.0562349 21 O -1.7548401 0.5372678 -0.4380765 0.5679882 -3.0253779 0.7036424 -0.5740250 0.8941417 -2.0562349 22 O -1.9091094 -0.5451750 -0.2481582 -0.5451750 -2.5386232 0.1432742 -0.1901352 0.1097746 -2.4870869 23 O -1.7548401 0.5372678 -0.4380765 0.5679882 -3.0253779 0.7036424 -0.5740250 0.8941417 -2.0562349 24 O -1.7548401 -0.5372678 0.4380765 -0.5679882 -3.0253779 0.7036424 0.5740250 0.8941417 -2.0562349 25 O -2.2291535 0.8418332 0.3903339 0.8111128 -2.5510644 -0.7312065 0.4873369 -0.9441911 -2.0562349 26 O -1.9091094 0.5451750 0.2481582 0.5451750 -2.5386232 0.1432742 0.1901352 0.1097746 -2.4870869 27 O -3.1863333 0.2584848 0.8284104 0.2892052 -1.5938846 0.0275642 1.0613620 0.0500494 -2.0562349 28 O -2.2291535 -0.8418332 -0.3903339 -0.8111128 -2.5510644 -0.7312065 -0.4873369 -0.9441911 -2.0562349 29 O -1.9091094 -0.5451750 -0.2481582 -0.5451750 -2.5386232 0.1432742 -0.1901352 0.1097746 -2.4870869 30 O -3.1863333 -0.2584848 -0.8284104 -0.2892052 -1.5938846 0.0275642 -1.0613620 0.0500494 -2.0562349 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (xzx) -0.00000005 (xzx) -0.00000005 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 10 10 3 ] 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: 0.56, Number of G-points: 311, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.211 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 7.105 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.286 ( 0.000 0.000 0.000) 0.000 7.286 ( 0.000 0.000 0.000) 0.000 7.341 ( 0.000 0.000 0.000) 0.000 7.654 ( 0.000 0.000 0.000) 0.000 7.654 ( 0.000 0.000 0.000) 0.000 7.670 ( 0.000 0.000 0.000) 0.000 7.670 ( 0.000 0.000 0.000) 0.000 7.981 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.265 ( 0.000 0.000 0.000) 0.000 8.292 ( 0.000 0.000 0.000) 0.000 8.292 ( 0.000 0.000 0.000) 0.000 8.372 ( 0.000 0.000 0.000) 0.000 8.515 ( 0.000 0.000 0.000) 0.000 8.680 ( 0.000 0.000 0.000) 0.000 8.680 ( 0.000 0.000 0.000) 0.000 8.828 ( 0.000 0.000 0.000) 0.000 8.828 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 9.573 ( 0.000 0.000 0.000) 0.000 9.585 ( 0.000 0.000 0.000) 0.000 9.991 ( 0.000 0.000 0.000) 0.000 9.991 ( 0.000 0.000 0.000) 0.000 10.483 ( 0.000 0.000 0.000) 0.000 10.483 ( 0.000 0.000 0.000) 0.000 11.017 ( 0.000 0.000 0.000) 0.000 11.017 ( 0.000 0.000 0.000) 0.000 11.093 ( 0.000 0.000 0.000) 0.000 11.093 ( 0.000 0.000 0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 11.279 ( 0.000 0.000 0.000) 0.000 11.279 ( 0.000 0.000 0.000) 0.000 11.521 ( 0.000 0.000 0.000) 0.000 11.521 ( 0.000 0.000 0.000) 0.000 12.673 ( 0.000 0.000 0.000) 0.000 12.968 ( 0.000 0.000 0.000) 0.000 13.092 ( 0.000 0.000 0.000) 0.000 13.416 ( 0.000 0.000 0.000) 0.000 13.416 ( 0.000 0.000 0.000) 0.000 13.455 ( 0.000 0.000 0.000) 0.000 13.455 ( 0.000 0.000 0.000) 0.000 15.577 ( 0.000 0.000 0.000) 0.000 15.577 ( 0.000 0.000 0.000) 0.000 15.593 ( 0.000 0.000 0.000) 0.000 15.593 ( 0.000 0.000 0.000) 0.000 16.115 ( 0.000 0.000 0.000) 0.000 17.785 ( 0.000 0.000 0.000) 0.000 17.785 ( 0.000 0.000 0.000) 0.000 17.845 ( 0.000 0.000 0.000) 0.000 17.845 ( 0.000 0.000 0.000) 0.000 17.916 ( 0.000 0.000 0.000) 0.000 17.916 ( 0.000 0.000 0.000) 0.000 17.971 ( 0.000 0.000 0.000) 0.000 17.971 ( 0.000 0.000 0.000) 0.000 18.397 ( 0.000 0.000 0.000) 0.000 18.481 ( 0.000 0.000 0.000) 0.000 19.107 ( 0.000 0.000 0.000) 0.000 21.750 ( 0.000 0.000 0.000) 0.000 22.669 ( 0.000 0.000 0.000) 0.000 22.877 ( 0.000 0.000 0.000) 0.000 22.942 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 22.866 13.202 3.870) 26.686 0.658 ( 27.480 15.866 7.234) 32.546 1.344 ( 54.068 31.216 -5.001) 62.632 1.920 ( 0.016 0.009 -25.737) 25.738 2.063 ( 10.056 5.806 21.701) 24.612 2.232 ( 10.025 5.788 26.156) 28.603 2.327 ( 16.092 9.291 -23.265) 29.774 2.673 ( 1.029 0.594 0.434) 1.265 3.196 ( -3.756 -2.168 -5.251) 6.810 3.205 ( -3.000 -1.732 4.317) 5.535 4.071 ( -4.732 -2.732 -0.408) 5.480 4.486 ( -5.670 -3.273 -0.106) 6.548 4.755 ( -2.651 -1.531 -0.586) 3.117 4.981 ( -15.537 -8.970 1.369) 17.992 5.007 ( -4.320 -2.494 7.251) 8.802 5.180 ( -7.255 -4.189 -4.453) 9.487 5.296 ( -4.554 -2.629 0.613) 5.294 5.447 ( -9.983 -5.764 -6.022) 13.006 5.714 ( 5.181 2.991 3.522) 6.942 5.750 ( -0.972 -0.561 0.116) 1.128 5.934 ( 0.217 0.125 -0.317) 0.404 6.384 ( 3.136 1.811 -9.373) 10.048 6.413 ( 2.956 1.707 7.268) 8.030 6.684 ( -9.166 -5.292 10.270) 14.748 6.777 ( -2.265 -1.308 -8.434) 8.830 6.945 ( -9.154 -5.285 -8.551) 13.596 7.101 ( -3.449 -1.991 4.912) 6.324 7.171 ( -0.668 -0.386 -5.294) 5.350 7.192 ( -2.598 -1.500 4.672) 5.552 7.320 ( 1.907 1.101 1.161) 2.489 7.387 ( 3.041 1.756 4.486) 5.697 7.529 ( -3.320 -1.917 -3.777) 5.382 7.587 ( -9.301 -5.370 6.654) 12.634 7.720 ( -4.127 -2.383 -2.308) 5.295 7.820 ( -11.472 -6.623 -3.970) 13.829 7.928 ( -9.943 -5.740 0.311) 11.485 8.093 ( -7.290 -4.209 -1.347) 8.525 8.157 ( -2.389 -1.379 0.407) 2.788 8.241 ( 1.872 1.081 -8.379) 8.654 8.252 ( 0.919 0.530 7.035) 7.115 8.375 ( -6.373 -3.680 6.437) 9.777 8.412 ( 2.640 1.524 -1.856) 3.569 8.632 ( 9.745 5.626 3.425) 11.762 8.737 ( 1.133 0.654 0.617) 1.446 8.763 ( 4.438 2.562 -4.532) 6.841 8.942 ( 9.302 5.371 1.907) 10.910 8.949 ( 6.147 3.549 -2.328) 7.470 9.362 ( -10.232 -5.908 -0.078) 11.815 9.679 ( 7.108 4.104 -0.040) 8.208 9.692 ( 8.184 4.725 0.079) 9.450 9.998 ( 0.701 0.405 1.904) 2.069 10.006 ( 0.948 0.547 -0.847) 1.384 10.516 ( 2.491 1.438 -1.193) 3.114 10.565 ( 2.665 1.539 2.585) 4.019 10.841 ( -8.819 -5.092 -3.698) 10.834 11.004 ( -3.177 -1.834 -0.135) 3.671 11.125 ( 2.365 1.365 0.686) 2.816 11.214 ( 1.470 0.849 1.045) 1.994 11.417 ( 9.355 5.401 -0.387) 10.809 11.461 ( 10.902 6.294 0.390) 12.594 11.505 ( -1.247 -0.720 0.636) 1.574 11.533 ( 1.432 0.827 -1.266) 2.082 12.443 ( -0.343 -0.198 2.259) 2.293 12.619 ( -4.445 -2.566 -0.194) 5.136 12.700 ( -10.276 -5.933 -0.216) 11.867 13.017 ( -5.577 -3.220 -0.423) 6.454 13.417 ( -0.060 -0.035 0.287) 0.295 13.445 ( -0.781 -0.451 -0.269) 0.941 13.993 ( 30.900 17.840 -0.333) 35.682 15.013 ( -4.804 -2.774 15.718) 16.668 15.414 ( -9.884 -5.706 -22.146) 24.914 15.576 ( -0.212 -0.123 0.017) 0.246 15.587 ( -0.297 -0.172 -0.263) 0.433 15.628 ( 1.959 1.131 1.036) 2.489 16.158 ( 2.691 1.553 5.008) 5.894 17.042 ( -43.051 -24.856 0.327) 49.712 17.812 ( -0.569 -0.328 -0.905) 1.118 17.848 ( 0.109 0.063 2.366) 2.370 17.928 ( 1.865 1.077 -2.195) 3.075 17.967 ( 0.371 0.214 -0.567) 0.711 17.987 ( 10.328 5.963 1.053) 11.973 18.025 ( 4.746 2.740 0.538) 5.507 18.344 ( -4.276 -2.469 -0.018) 4.937 18.485 ( 1.403 0.810 -0.098) 1.624 19.775 ( 35.965 20.764 0.104) 41.528 21.758 ( 0.612 0.353 1.977) 2.100 21.896 ( -3.069 -1.772 -2.348) 4.251 22.593 ( -6.280 -3.626 0.045) 7.251 22.841 ( -2.626 -1.516 -0.012) 3.032 22.929 ( -1.003 -0.579 0.008) 1.158 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 20.534 11.856 2.627) 23.856 1.300 ( 26.119 15.080 6.231) 30.797 1.967 ( 7.054 4.072 -17.056) 18.901 2.348 ( 8.554 4.939 5.861) 11.486 2.472 ( 10.226 5.904 21.182) 24.251 2.584 ( 44.907 25.927 -4.584) 52.056 2.649 ( 13.701 7.910 -8.400) 17.912 2.821 ( 9.042 5.221 -3.872) 11.136 3.116 ( -0.722 -0.417 -6.095) 6.152 3.140 ( -1.538 -0.888 4.999) 5.305 3.917 ( -7.636 -4.409 -0.677) 8.844 4.300 ( -9.570 -5.525 -0.466) 11.060 4.498 ( -19.281 -11.132 -1.473) 22.312 4.656 ( -7.090 -4.093 6.200) 10.269 4.931 ( -13.074 -7.548 -6.064) 16.269 4.966 ( -2.363 -1.364 12.458) 12.754 5.162 ( -7.050 -4.070 -3.717) 8.949 5.194 ( -10.780 -6.224 -4.680) 13.299 5.723 ( -1.136 -0.656 1.882) 2.294 5.835 ( 5.350 3.089 -0.528) 6.200 5.884 ( -7.233 -4.176 0.937) 8.404 6.202 ( -15.363 -8.870 6.299) 18.825 6.476 ( 4.285 2.474 -15.361) 16.138 6.569 ( -2.890 -1.668 -3.248) 4.657 6.631 ( -9.155 -5.286 -7.326) 12.861 6.800 ( -6.944 -4.009 2.168) 8.306 6.935 ( -11.545 -6.666 7.041) 15.077 7.026 ( -5.806 -3.352 0.274) 6.709 7.079 ( -10.921 -6.305 5.314) 13.684 7.256 ( -8.003 -4.621 7.085) 11.645 7.335 ( -6.527 -3.768 3.971) 8.519 7.357 ( -7.355 -4.246 -4.426) 9.577 7.497 ( 5.269 3.042 2.716) 6.663 7.584 ( 2.736 1.580 -6.184) 6.944 7.656 ( -8.583 -4.956 2.184) 10.149 7.854 ( -1.008 -0.582 -1.439) 1.851 8.006 ( 2.204 1.272 -3.460) 4.295 8.007 ( -9.616 -5.552 -3.368) 11.603 8.155 ( 1.368 0.790 3.428) 3.775 8.354 ( 6.383 3.685 10.708) 12.999 8.446 ( 0.964 0.556 -7.929) 8.007 8.495 ( 5.084 2.935 -2.088) 6.231 8.724 ( -1.043 -0.602 0.397) 1.268 8.837 ( 1.411 0.815 -2.037) 2.608 8.861 ( 8.398 4.849 2.440) 10.000 9.074 ( 4.963 2.866 -1.566) 5.941 9.163 ( 1.497 0.864 0.649) 1.846 9.216 ( 4.690 2.708 1.830) 5.716 9.861 ( 7.140 4.122 -1.614) 8.401 9.863 ( 4.700 2.714 -0.513) 5.451 10.026 ( 1.466 0.847 4.750) 5.042 10.052 ( 3.320 1.917 -0.985) 3.958 10.569 ( 0.815 0.471 -6.373) 6.442 10.592 ( -3.097 -1.788 7.813) 8.593 10.725 ( 1.822 1.052 -9.994) 10.213 10.894 ( -4.256 -2.457 5.519) 7.390 11.218 ( 5.578 3.220 -0.255) 6.445 11.263 ( 2.803 1.619 1.072) 3.410 11.469 ( -1.241 -0.717 1.593) 2.143 11.549 ( 1.016 0.587 1.631) 2.009 11.577 ( 3.135 1.810 0.035) 3.620 11.744 ( 11.042 6.375 -3.633) 13.257 12.432 ( -0.730 -0.422 4.717) 4.792 12.472 ( -7.288 -4.208 -1.936) 8.635 12.570 ( -3.081 -1.779 -1.093) 3.722 12.878 ( -4.553 -2.629 -0.457) 5.277 13.410 ( -0.378 -0.218 0.278) 0.518 13.423 ( -0.989 -0.571 -0.299) 1.181 14.620 ( 16.394 9.465 -4.770) 19.522 14.718 ( -18.376 -10.609 9.191) 23.123 15.282 ( -1.743 -1.006 -11.326) 11.504 15.483 ( -12.206 -7.047 3.429) 14.506 15.592 ( 1.063 0.614 -1.458) 1.906 15.634 ( 0.933 0.539 4.178) 4.314 16.225 ( 2.992 1.728 1.511) 3.771 16.304 ( -11.967 -6.909 -1.321) 13.881 17.793 ( -1.184 -0.684 -0.743) 1.557 17.794 ( -6.821 -3.938 -1.134) 7.957 17.908 ( 1.320 0.762 2.276) 2.740 18.080 ( 6.474 3.738 -1.592) 7.643 18.133 ( 5.016 2.896 0.634) 5.827 18.207 ( -6.648 -3.838 0.459) 7.690 18.328 ( 16.122 9.308 0.795) 18.634 18.596 ( 8.037 4.640 -0.530) 9.295 20.485 ( 22.463 12.969 0.330) 25.940 21.770 ( -2.662 -1.537 23.770) 23.968 21.789 ( -2.989 -1.726 -24.556) 24.798 22.383 ( -10.905 -6.296 0.266) 12.595 22.779 ( -2.080 -1.201 -0.081) 2.403 22.898 ( -1.449 -0.837 0.041) 1.674 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 15.817 9.132 0.626) 18.274 1.877 ( 21.610 12.477 5.646) 25.584 2.195 ( 11.626 6.712 -9.089) 16.213 2.422 ( 0.039 0.023 -0.630) 0.632 2.678 ( 7.078 4.087 14.778) 16.888 2.864 ( -2.155 -1.244 -8.880) 9.222 3.067 ( 15.828 9.138 -3.254) 18.564 3.161 ( 3.199 1.847 2.387) 4.398 3.259 ( 10.812 6.242 -1.495) 12.574 3.395 ( 14.843 8.570 5.223) 17.917 3.801 ( 3.054 1.763 -6.979) 7.820 4.070 ( -7.191 -4.152 -1.587) 8.453 4.111 ( -11.902 -6.871 -4.071) 14.333 4.432 ( -11.414 -6.590 9.099) 16.016 4.603 ( -13.619 -7.863 -4.858) 16.460 4.848 ( -6.783 -3.916 6.991) 10.498 4.911 ( -14.065 -8.121 3.040) 16.523 4.993 ( -7.349 -4.243 -1.442) 8.607 5.533 ( -15.828 -9.139 -3.196) 18.554 5.698 ( -1.305 -0.753 5.521) 5.723 5.926 ( 0.348 0.201 -4.178) 4.198 5.983 ( -9.008 -5.201 -1.809) 10.558 6.271 ( -12.418 -7.169 -0.400) 14.344 6.429 ( -6.965 -4.021 -2.357) 8.381 6.558 ( 0.689 0.398 -13.820) 13.843 6.619 ( -8.669 -5.005 5.808) 11.573 6.727 ( -0.411 -0.237 3.970) 3.998 6.832 ( -8.200 -4.734 -2.064) 9.691 7.006 ( 0.650 0.375 1.651) 1.814 7.024 ( -11.993 -6.924 4.806) 14.659 7.239 ( -0.783 -0.452 5.167) 5.245 7.263 ( -2.689 -1.553 -0.845) 3.218 7.502 ( -3.846 -2.221 -1.388) 4.653 7.609 ( 3.833 2.213 4.532) 6.335 7.658 ( 2.228 1.286 -6.547) 7.034 7.834 ( 1.081 0.624 -0.346) 1.295 7.910 ( 1.177 0.680 0.280) 1.388 8.089 ( 2.943 1.699 -4.186) 5.392 8.238 ( 4.548 2.626 5.186) 7.381 8.340 ( -4.703 -2.715 6.633) 8.572 8.487 ( -4.457 -2.573 -4.743) 6.999 8.630 ( 10.318 5.957 -3.334) 12.372 8.724 ( 0.906 0.523 0.724) 1.272 8.857 ( 1.374 0.793 -1.348) 2.082 9.001 ( 3.072 1.774 2.023) 4.083 9.128 ( -1.368 -0.790 0.291) 1.606 9.189 ( 4.530 2.615 -2.180) 5.666 9.413 ( 7.401 4.273 2.747) 8.977 9.919 ( 0.828 0.478 -1.584) 1.850 9.982 ( 1.908 1.101 -0.926) 2.390 10.079 ( 4.165 2.405 5.048) 6.972 10.138 ( 3.087 1.782 -1.531) 3.880 10.497 ( -3.697 -2.135 2.842) 5.129 10.511 ( -5.023 -2.900 -8.718) 10.471 10.831 ( 5.227 3.018 -5.079) 7.889 10.869 ( 1.811 1.046 8.475) 8.729 11.345 ( 3.760 2.171 0.564) 4.379 11.356 ( 3.908 2.256 -0.546) 4.546 11.485 ( 4.001 2.310 3.664) 5.897 11.571 ( 1.087 0.628 0.694) 1.434 11.602 ( 0.306 0.176 -1.397) 1.441 11.973 ( 7.346 4.241 -0.268) 8.486 12.273 ( -7.830 -4.521 -5.073) 10.367 12.433 ( 0.094 0.054 4.222) 4.224 12.437 ( -8.078 -4.664 -1.239) 9.409 12.843 ( 0.450 0.260 0.119) 0.533 13.404 ( -0.409 -0.236 -0.055) 0.475 13.408 ( 0.341 0.197 -0.064) 0.399 14.261 ( -18.366 -10.603 2.417) 21.344 14.546 ( -17.382 -10.036 -3.528) 20.379 15.252 ( -1.427 -0.824 -1.055) 1.956 15.292 ( -1.593 -0.920 1.398) 2.310 15.645 ( 3.203 1.849 -1.598) 4.029 15.717 ( 4.816 2.781 2.650) 6.160 16.299 ( 3.043 1.757 -0.907) 3.629 16.317 ( 6.543 3.778 0.803) 7.598 17.607 ( -7.321 -4.227 -0.774) 8.489 17.743 ( -3.267 -1.886 -1.637) 4.113 17.978 ( 3.972 2.293 0.879) 4.669 18.051 ( -5.458 -3.151 2.762) 6.881 18.230 ( 5.602 3.234 -0.196) 6.472 18.244 ( 3.831 2.212 -1.712) 4.743 18.730 ( 16.889 9.751 1.825) 19.587 18.843 ( 11.972 6.912 -1.373) 13.892 20.842 ( 7.936 4.582 0.628) 9.185 21.581 ( -9.592 -5.538 1.062) 11.127 21.806 ( 1.056 0.610 -2.189) 2.506 22.110 ( -10.973 -6.335 0.445) 12.678 22.751 ( -0.381 -0.220 -0.111) 0.454 22.865 ( -1.267 -0.731 0.065) 1.464 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 9.915 5.724 -0.874) 11.482 2.275 ( 10.241 5.912 6.301) 13.399 2.403 ( -0.505 -0.292 -2.906) 2.964 2.478 ( 10.991 6.346 -4.538) 13.478 2.778 ( 0.415 0.240 8.571) 8.584 2.803 ( -2.192 -1.265 -5.232) 5.811 3.192 ( -3.108 -1.795 1.940) 4.080 3.281 ( 3.741 2.160 1.014) 4.437 3.497 ( 7.221 4.169 3.911) 9.210 3.533 ( 8.361 4.827 -5.474) 11.098 3.753 ( -6.206 -3.583 -0.176) 7.168 3.988 ( 1.544 0.891 -4.119) 4.488 4.177 ( 6.207 3.583 -9.190) 11.654 4.184 ( -7.471 -4.314 6.012) 10.515 4.318 ( -9.340 -5.392 -2.062) 10.980 4.503 ( -18.707 -10.800 8.567) 23.237 4.718 ( -3.614 -2.086 -0.849) 4.258 4.796 ( -7.888 -4.554 0.777) 9.141 5.312 ( -3.461 -1.998 -7.731) 8.703 5.606 ( -7.524 -4.344 12.901) 15.554 5.736 ( -6.328 -3.653 0.942) 7.367 5.844 ( -3.780 -2.183 -3.465) 5.573 6.197 ( 2.382 1.375 -0.830) 2.873 6.329 ( -0.750 -0.433 -3.692) 3.792 6.512 ( -0.497 -0.287 8.800) 8.819 6.553 ( -10.018 -5.784 2.857) 11.915 6.603 ( 0.449 0.259 -15.731) 15.739 6.776 ( -7.725 -4.460 3.408) 9.548 6.811 ( 2.161 1.248 -5.869) 6.377 7.014 ( -0.127 -0.074 3.746) 3.749 7.201 ( -2.150 -1.241 3.568) 4.346 7.214 ( -1.368 -0.790 0.028) 1.580 7.513 ( 3.740 2.159 0.901) 4.411 7.672 ( 1.435 0.828 3.210) 3.612 7.683 ( -0.315 -0.182 -6.481) 6.492 7.909 ( 4.792 2.767 0.552) 5.561 7.995 ( 4.772 2.755 2.073) 5.887 8.130 ( 0.605 0.349 -2.913) 2.996 8.203 ( -6.368 -3.676 3.362) 8.085 8.333 ( 2.319 1.339 7.693) 8.146 8.352 ( -5.285 -3.051 -8.330) 10.326 8.770 ( 3.100 1.790 0.008) 3.579 8.806 ( 4.557 2.631 1.123) 5.380 8.940 ( 3.905 2.255 -0.112) 4.511 9.016 ( -0.643 -0.371 -1.351) 1.541 9.072 ( -3.439 -1.986 0.997) 4.095 9.281 ( 3.020 1.744 -2.023) 4.032 9.551 ( 4.152 2.397 2.100) 5.234 9.922 ( -0.421 -0.243 -1.613) 1.685 9.984 ( -0.559 -0.323 0.610) 0.888 10.192 ( 1.711 0.988 -2.288) 3.023 10.204 ( 5.327 3.076 2.888) 6.796 10.391 ( -4.300 -2.482 -3.612) 6.140 10.415 ( -3.457 -1.996 1.033) 4.124 10.926 ( 2.212 1.277 4.430) 5.114 10.944 ( 3.858 2.227 -2.393) 5.057 11.401 ( 1.382 0.798 0.165) 1.605 11.412 ( 1.249 0.721 0.387) 1.493 11.523 ( -1.807 -1.043 1.591) 2.624 11.628 ( 4.264 2.462 -1.805) 5.244 11.727 ( 9.237 5.333 -0.178) 10.667 11.975 ( -6.966 -4.022 6.586) 10.396 12.215 ( 2.872 1.658 -8.895) 9.493 12.229 ( -8.730 -5.040 -1.070) 10.138 12.439 ( 0.316 0.183 2.802) 2.825 12.841 ( -0.796 -0.460 0.247) 0.952 13.410 ( 0.883 0.510 -0.173) 1.034 13.426 ( 0.911 0.526 -0.081) 1.056 13.892 ( -11.861 -6.848 1.189) 13.748 14.172 ( -11.268 -6.506 -0.911) 13.043 15.215 ( -1.394 -0.805 0.612) 1.722 15.254 ( -1.911 -1.103 -0.590) 2.284 15.727 ( 3.133 1.809 -0.808) 3.707 15.805 ( 2.159 1.246 0.959) 2.671 16.360 ( 1.842 1.063 -0.809) 2.276 16.468 ( 4.866 2.809 1.039) 5.714 17.481 ( -3.191 -1.842 -0.092) 3.686 17.646 ( -4.116 -2.376 -1.810) 5.086 17.966 ( -1.825 -1.054 2.452) 3.233 18.075 ( 3.566 2.059 -0.414) 4.139 18.311 ( 1.762 1.017 -1.327) 2.429 18.331 ( 2.746 1.586 0.894) 3.295 19.090 ( 12.247 7.071 1.542) 14.225 19.120 ( 10.008 5.778 -1.589) 11.664 20.900 ( -1.649 -0.952 0.779) 2.057 21.355 ( -8.397 -4.848 -0.305) 9.701 21.827 ( 0.673 0.389 -0.693) 1.041 21.907 ( -5.507 -3.180 0.292) 6.366 22.752 ( 0.317 0.183 -0.068) 0.372 22.841 ( -0.717 -0.414 0.046) 0.829 ======================= Grid point 5 (6/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 0.000 0.000 -0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 -0.000) 0.000 2.655 ( -0.000 -0.000 0.000) 0.000 2.725 ( 0.000 0.000 -0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 -0.000) 0.000 3.766 ( 0.000 0.000 -0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 -0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 -0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 -0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.469 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 -0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 -0.000) 0.000 6.375 ( 0.000 0.000 0.000) 0.000 6.505 ( 0.000 0.000 -0.000) 0.000 6.598 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.843 ( 0.000 0.000 0.000) 0.000 7.009 ( 0.000 0.000 -0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.198 ( 0.000 0.000 -0.000) 0.000 7.587 ( 0.000 0.000 -0.000) 0.000 7.659 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 8.032 ( -0.000 -0.000 0.000) 0.000 8.059 ( 0.000 0.000 0.000) 0.000 8.078 ( 0.000 0.000 0.000) 0.000 8.137 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 -0.000) 0.000 8.832 ( -0.000 -0.000 -0.000) 0.000 8.905 ( 0.000 0.000 -0.000) 0.000 8.908 ( -0.000 -0.000 0.000) 0.000 9.006 ( 0.000 0.000 -0.000) 0.000 9.041 ( 0.000 0.000 -0.000) 0.000 9.320 ( 0.000 0.000 0.000) 0.000 9.603 ( 0.000 0.000 -0.000) 0.000 9.913 ( 0.000 0.000 0.000) 0.000 9.976 ( 0.000 0.000 -0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.305 ( 0.000 0.000 -0.000) 0.000 10.332 ( 0.000 0.000 -0.000) 0.000 10.338 ( 0.000 0.000 0.000) 0.000 10.955 ( 0.000 0.000 -0.000) 0.000 10.994 ( 0.000 0.000 -0.000) 0.000 11.419 ( 0.000 0.000 0.000) 0.000 11.430 ( 0.000 0.000 0.000) 0.000 11.484 ( -0.000 -0.000 0.000) 0.000 11.740 ( 0.000 0.000 -0.000) 0.000 11.824 ( 0.000 0.000 0.000) 0.000 11.892 ( 0.000 0.000 -0.000) 0.000 12.076 ( 0.000 0.000 0.000) 0.000 12.260 ( 0.000 0.000 0.000) 0.000 12.443 ( 0.000 0.000 -0.000) 0.000 12.826 ( 0.000 0.000 0.000) 0.000 13.430 ( 0.000 0.000 -0.000) 0.000 13.439 ( 0.000 0.000 -0.000) 0.000 13.739 ( 0.000 0.000 0.000) 0.000 14.039 ( 0.000 0.000 0.000) 0.000 15.197 ( 0.000 0.000 -0.000) 0.000 15.226 ( 0.000 0.000 -0.000) 0.000 15.769 ( 0.000 0.000 -0.000) 0.000 15.828 ( 0.000 0.000 -0.000) 0.000 16.382 ( 0.000 0.000 0.000) 0.000 16.527 ( 0.000 0.000 0.000) 0.000 17.445 ( 0.000 0.000 -0.000) 0.000 17.590 ( 0.000 0.000 0.000) 0.000 17.947 ( 0.000 0.000 -0.000) 0.000 18.122 ( 0.000 0.000 0.000) 0.000 18.331 ( 0.000 0.000 0.000) 0.000 18.362 ( 0.000 0.000 -0.000) 0.000 19.249 ( 0.000 0.000 0.000) 0.000 19.253 ( 0.000 0.000 -0.000) 0.000 20.859 ( 0.000 0.000 0.000) 0.000 21.242 ( 0.000 0.000 -0.000) 0.000 21.835 ( 0.000 0.000 -0.000) 0.000 21.845 ( 0.000 0.000 0.000) 0.000 22.757 ( 0.000 0.000 -0.000) 0.000 22.832 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/36) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 11.868 20.555 0.000) 23.735 1.184 ( 15.512 26.867 0.000) 31.024 2.080 ( 5.627 9.745 0.000) 11.253 2.086 ( 6.581 11.399 0.000) 13.162 2.276 ( 26.436 45.788 0.000) 52.871 2.415 ( 3.068 5.314 0.000) 6.136 2.633 ( 9.994 17.311 0.000) 19.988 2.747 ( 4.942 8.560 0.000) 9.884 3.127 ( -2.146 -3.716 0.000) 4.291 3.149 ( -1.446 -2.504 0.000) 2.892 3.963 ( -4.275 -7.405 0.000) 8.550 4.359 ( -5.043 -8.735 0.000) 10.086 4.655 ( -10.743 -18.607 0.000) 21.486 4.721 ( -1.658 -2.871 0.000) 3.315 4.901 ( -4.299 -7.446 0.000) 8.598 4.988 ( -8.942 -15.488 0.000) 17.884 5.212 ( -3.558 -6.163 0.000) 7.117 5.279 ( -4.136 -7.165 0.000) 8.273 5.729 ( -0.767 -1.329 0.000) 1.535 5.818 ( 3.312 5.737 0.000) 6.624 5.929 ( -0.592 -1.025 0.000) 1.184 6.318 ( -11.095 -19.216 0.000) 22.189 6.438 ( 1.320 2.286 0.000) 2.639 6.551 ( 0.020 0.034 0.000) 0.039 6.673 ( -1.262 -2.186 0.000) 2.524 6.947 ( -5.461 -9.459 0.000) 10.922 6.947 ( -3.968 -6.873 0.000) 7.936 7.055 ( -4.420 -7.656 0.000) 8.840 7.159 ( -9.013 -15.611 0.000) 18.026 7.271 ( 0.841 1.457 0.000) 1.682 7.290 ( -3.145 -5.448 0.000) 6.291 7.404 ( -2.380 -4.122 0.000) 4.760 7.535 ( 1.575 2.729 0.000) 3.151 7.736 ( -0.598 -1.036 0.000) 1.196 7.754 ( -5.291 -9.164 0.000) 10.582 7.798 ( -1.851 -3.206 0.000) 3.702 7.834 ( -7.789 -13.491 0.000) 15.579 8.028 ( -0.197 -0.341 0.000) 0.394 8.181 ( -4.741 -8.212 0.000) 9.482 8.318 ( 2.834 4.908 0.000) 5.668 8.444 ( 2.249 3.895 0.000) 4.498 8.544 ( 7.809 13.525 0.000) 15.617 8.727 ( -0.313 -0.541 0.000) 0.625 8.763 ( 4.250 7.361 0.000) 8.500 8.904 ( 3.549 6.147 0.000) 7.098 8.932 ( 0.620 1.074 0.000) 1.240 9.148 ( 2.616 4.531 0.000) 5.232 9.250 ( -0.082 -0.142 0.000) 0.164 9.804 ( 4.000 6.928 0.000) 8.000 9.843 ( 4.441 7.692 0.000) 8.882 10.012 ( 0.947 1.641 0.000) 1.895 10.040 ( 1.528 2.647 0.000) 3.056 10.571 ( 1.457 2.523 0.000) 2.913 10.606 ( 0.887 1.537 0.000) 1.774 10.694 ( -3.421 -5.926 0.000) 6.843 10.941 ( -2.239 -3.877 0.000) 4.477 11.192 ( 3.099 5.368 0.000) 6.198 11.256 ( 1.743 3.019 0.000) 3.486 11.480 ( -0.763 -1.322 0.000) 1.527 11.545 ( 0.351 0.608 0.000) 0.702 11.553 ( 3.257 5.642 0.000) 6.515 11.658 ( 6.051 10.480 0.000) 12.102 12.434 ( -0.335 -0.580 0.000) 0.670 12.517 ( -4.053 -7.020 0.000) 8.106 12.608 ( -0.673 -1.165 0.000) 1.345 12.896 ( -4.504 -7.801 0.000) 9.008 13.408 ( -0.479 -0.829 0.000) 0.957 13.420 ( -0.998 -1.729 0.000) 1.996 14.488 ( 13.446 23.290 0.000) 26.893 14.989 ( -1.985 -3.437 0.000) 3.969 15.041 ( -11.339 -19.640 0.000) 22.679 15.561 ( -6.928 -11.999 0.000) 13.855 15.613 ( 2.083 3.608 0.000) 4.166 15.708 ( 3.764 6.520 0.000) 7.528 16.183 ( 0.682 1.180 0.000) 1.363 16.423 ( -13.374 -23.164 0.000) 26.748 17.779 ( -1.298 -2.248 0.000) 2.595 17.842 ( -3.182 -5.512 0.000) 6.365 17.878 ( 0.343 0.595 0.000) 0.686 18.041 ( 3.454 5.982 0.000) 6.908 18.095 ( 2.895 5.013 0.000) 5.789 18.250 ( -3.629 -6.286 0.000) 7.258 18.265 ( 9.570 16.576 0.000) 19.140 18.558 ( 4.109 7.117 0.000) 8.218 20.326 ( 15.228 26.376 0.000) 30.457 21.773 ( 0.599 1.038 0.000) 1.199 21.818 ( -3.426 -5.934 0.000) 6.852 22.450 ( -5.757 -9.972 0.000) 11.514 22.794 ( -1.420 -2.459 0.000) 2.840 22.908 ( -0.789 -1.366 0.000) 1.577 ======================= Grid point 13 (8/36) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 16.696 13.714 1.525) 21.660 1.716 ( 15.527 21.603 2.243) 26.698 2.206 ( 1.236 16.107 -11.948) 20.093 2.390 ( 7.159 1.644 4.163) 8.442 2.513 ( 10.006 1.468 10.074) 14.275 2.878 ( 1.980 3.374 -4.782) 6.179 2.976 ( 7.013 13.065 -1.512) 14.905 3.130 ( 1.250 0.385 3.111) 3.375 3.154 ( 8.650 7.299 -1.211) 11.383 3.198 ( 23.886 27.776 -0.626) 36.639 3.794 ( -4.411 -6.849 -2.044) 8.399 4.141 ( -8.662 -9.737 0.352) 13.036 4.283 ( -13.222 -9.001 -2.238) 16.150 4.579 ( -10.968 -6.411 4.175) 13.373 4.630 ( -7.673 -18.076 -0.934) 19.660 4.735 ( -1.432 -15.069 3.285) 15.490 5.041 ( -6.330 -7.552 -3.164) 10.350 5.157 ( -6.326 -0.467 1.874) 6.614 5.703 ( -0.444 -1.161 1.659) 2.074 5.739 ( -18.086 -10.284 3.429) 21.086 5.932 ( -0.124 1.877 -2.402) 3.051 5.955 ( 0.045 -12.836 -3.926) 13.423 6.407 ( -11.935 -11.877 -1.398) 16.896 6.502 ( 2.945 -2.797 -7.775) 8.772 6.568 ( -10.121 -2.447 -0.737) 10.438 6.701 ( -4.379 -6.671 3.743) 8.814 6.758 ( -9.595 -2.501 -1.944) 10.104 6.880 ( -4.215 -8.094 7.288) 11.679 6.951 ( 1.129 -5.801 1.122) 6.016 7.147 ( -7.482 -10.349 -1.245) 12.831 7.278 ( -0.992 3.423 2.845) 4.560 7.350 ( 0.662 2.339 -0.139) 2.435 7.480 ( -6.892 -11.374 1.225) 13.355 7.610 ( -0.558 2.692 1.230) 3.012 7.646 ( -2.694 4.359 -5.828) 7.761 7.772 ( 3.608 -3.752 3.953) 6.536 7.865 ( 8.236 -3.943 -5.283) 10.550 8.022 ( -3.887 -0.465 -1.774) 4.298 8.102 ( 6.074 -3.587 4.325) 8.274 8.440 ( -2.496 4.367 12.651) 13.614 8.499 ( 4.899 4.247 -12.478) 14.062 8.670 ( -3.087 4.382 -0.554) 5.388 8.778 ( -0.775 10.271 -0.946) 10.343 8.901 ( -0.541 3.747 0.686) 3.847 8.948 ( 5.351 4.359 0.050) 6.902 9.054 ( 6.377 -2.111 -0.005) 6.717 9.154 ( 2.001 0.992 0.245) 2.247 9.372 ( 3.977 7.447 0.969) 8.497 9.914 ( 1.865 2.705 -0.763) 3.373 9.955 ( 2.427 2.791 -0.838) 3.792 10.073 ( 1.930 4.291 2.798) 5.474 10.116 ( 2.560 4.137 -0.254) 4.872 10.522 ( -2.927 -4.292 1.624) 5.443 10.566 ( -4.043 -2.449 -5.691) 7.398 10.730 ( 5.739 1.614 -0.173) 5.964 10.908 ( -0.392 3.227 2.554) 4.134 11.336 ( 4.796 7.588 -0.140) 8.977 11.338 ( 2.429 5.575 0.267) 6.087 11.460 ( 0.108 0.115 1.499) 1.508 11.549 ( 0.413 -0.798 0.197) 0.920 11.626 ( 0.203 3.065 0.398) 3.098 11.871 ( 8.079 5.563 -1.885) 9.989 12.336 ( -6.426 -8.131 -1.131) 10.426 12.429 ( -0.130 -0.474 2.056) 2.114 12.574 ( -8.277 1.640 -0.611) 8.460 12.773 ( 2.922 -7.306 -0.137) 7.870 13.387 ( 0.152 -2.083 0.081) 2.090 13.395 ( 0.296 -1.294 -0.135) 1.334 14.522 ( -22.094 -9.729 3.097) 24.339 14.729 ( -6.962 -1.006 -3.893) 8.039 14.979 ( 6.831 -18.726 -2.517) 20.092 15.157 ( -3.483 -23.374 2.864) 23.805 15.762 ( 3.638 12.596 1.629) 13.212 15.825 ( -2.199 13.710 -1.130) 13.931 16.239 ( 5.167 1.565 0.531) 5.425 16.264 ( 1.491 0.845 -0.623) 1.823 17.665 ( -5.437 -7.085 -0.549) 8.948 17.751 ( -1.445 -3.230 -0.613) 3.591 17.915 ( 3.312 0.456 0.771) 3.431 18.092 ( -4.137 -5.419 1.247) 6.931 18.193 ( 3.667 5.661 -0.550) 6.767 18.198 ( 3.579 2.854 -0.576) 4.614 18.648 ( 11.627 19.791 0.783) 22.967 18.778 ( 8.283 12.959 -0.555) 15.390 20.743 ( 9.623 9.901 0.290) 13.810 21.649 ( -6.786 -8.976 1.212) 11.317 21.800 ( 0.919 1.408 -1.777) 2.446 22.206 ( -8.826 -10.205 0.220) 13.495 22.756 ( -0.733 -0.832 -0.056) 1.111 22.878 ( -1.045 -1.050 0.029) 1.482 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 12.023 9.143 0.349) 15.108 2.162 ( 12.630 14.645 3.302) 19.619 2.399 ( 0.241 0.172 -0.777) 0.832 2.444 ( 4.576 11.818 -6.852) 14.407 2.723 ( 6.459 1.955 10.053) 12.108 2.872 ( -2.008 2.786 -4.974) 6.044 3.165 ( 3.417 -0.477 0.319) 3.465 3.239 ( 5.795 5.061 0.922) 7.749 3.402 ( 10.501 6.180 -2.276) 12.395 3.499 ( -3.690 3.393 5.844) 7.699 3.809 ( -3.779 -4.394 -1.303) 5.940 3.865 ( 1.164 -10.914 -6.974) 13.005 4.120 ( 2.338 -4.082 -5.954) 7.588 4.257 ( -7.287 -13.765 2.514) 15.777 4.354 ( -11.310 -6.736 5.705) 14.347 4.594 ( -0.415 -2.912 -0.719) 3.028 4.867 ( -6.095 -5.976 -1.898) 8.744 4.971 ( -16.021 -0.774 9.390) 18.586 5.361 ( -6.539 -7.518 -8.478) 13.083 5.674 ( -5.075 -3.072 6.487) 8.790 5.754 ( -5.071 -10.041 -1.775) 11.388 5.884 ( -3.261 -9.921 -3.129) 10.902 6.101 ( -2.612 -9.525 2.397) 10.163 6.368 ( -9.662 -5.106 -1.488) 11.030 6.501 ( -1.614 -1.479 1.120) 2.459 6.575 ( -0.372 0.670 -3.736) 3.814 6.651 ( -1.797 -3.328 2.316) 4.435 6.816 ( -0.160 3.148 -7.279) 7.932 6.894 ( -8.863 -6.283 -0.024) 10.864 6.984 ( 2.949 -2.060 6.920) 7.799 7.286 ( -4.176 2.197 2.804) 5.489 7.370 ( 5.278 -4.568 -0.687) 7.013 7.393 ( -2.954 9.436 0.254) 9.891 7.617 ( 2.223 -2.417 -5.084) 6.052 7.664 ( 0.050 0.405 -0.201) 0.455 7.824 ( 4.160 -1.017 3.726) 5.677 7.963 ( 7.047 -3.948 -3.270) 8.714 7.988 ( -0.490 1.240 0.056) 1.334 8.172 ( 4.616 -4.065 2.246) 6.548 8.370 ( -5.136 0.638 5.091) 7.260 8.533 ( -6.388 4.332 -3.791) 8.599 8.748 ( 4.913 4.373 0.132) 6.579 8.848 ( -1.489 9.395 0.298) 9.517 8.949 ( 1.208 6.810 -2.754) 7.445 9.047 ( 0.062 3.332 0.784) 3.424 9.082 ( -0.106 -2.281 0.914) 2.460 9.242 ( 3.680 2.448 -0.374) 4.436 9.513 ( 4.299 5.322 1.304) 6.964 9.939 ( -0.497 0.989 -1.240) 1.662 9.988 ( -0.192 0.075 -0.192) 0.281 10.166 ( 3.112 4.469 2.039) 5.815 10.190 ( 1.090 3.749 -0.410) 3.926 10.441 ( -2.302 -2.879 -0.431) 3.712 10.450 ( -4.699 -2.850 -3.080) 6.300 10.852 ( 5.342 1.967 1.175) 5.813 10.961 ( 0.698 4.646 1.150) 4.837 11.422 ( -0.272 4.406 0.429) 4.436 11.447 ( 0.424 6.492 0.263) 6.511 11.549 ( 0.566 1.867 1.358) 2.377 11.561 ( 5.650 2.088 -0.066) 6.024 11.657 ( 2.244 3.977 -0.456) 4.589 12.018 ( 1.066 -0.082 6.072) 6.166 12.158 ( -0.914 -6.068 -9.697) 11.476 12.367 ( -11.505 -2.773 -0.799) 11.862 12.427 ( 0.351 -0.716 2.889) 2.998 12.796 ( 3.667 -4.387 0.068) 5.718 13.392 ( 2.076 -0.523 0.387) 2.175 13.405 ( 1.615 0.330 -0.507) 1.725 14.058 ( -17.417 -9.571 1.037) 19.900 14.345 ( -18.275 -9.212 -1.149) 20.498 14.933 ( 10.944 -22.076 0.007) 24.640 15.029 ( 7.658 -20.674 0.118) 22.047 15.914 ( -2.730 13.490 1.052) 13.804 15.919 ( -3.914 15.106 -0.800) 15.626 16.315 ( 3.348 0.112 -1.135) 3.537 16.395 ( 6.844 3.074 1.275) 7.610 17.521 ( -3.900 -3.215 -0.158) 5.057 17.673 ( -2.910 -4.405 -1.569) 5.508 17.980 ( -2.219 -2.717 2.647) 4.395 18.002 ( 5.010 0.614 -0.506) 5.073 18.270 ( 2.799 0.010 -1.224) 3.055 18.307 ( 2.764 3.392 0.541) 4.409 19.051 ( 9.114 19.596 0.622) 21.621 19.092 ( 8.470 17.415 -0.608) 19.376 20.872 ( 1.398 -2.635 0.650) 3.053 21.407 ( -7.555 -11.630 -0.172) 13.869 21.829 ( 0.361 1.464 -0.742) 1.680 21.972 ( -6.546 -6.199 0.296) 9.021 22.748 ( 0.133 -0.099 -0.053) 0.174 22.853 ( -0.860 -0.314 0.030) 0.916 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 4.931 3.622 -0.382) 6.130 2.339 ( 0.103 -1.038 1.536) 1.856 2.467 ( 2.521 8.467 -0.113) 8.835 2.633 ( 4.328 5.885 -4.372) 8.513 2.750 ( -3.722 1.854 4.046) 5.802 2.881 ( -3.618 5.865 -0.044) 6.891 3.152 ( -1.936 -1.371 0.833) 2.514 3.311 ( 0.835 0.838 0.475) 1.275 3.539 ( 10.396 -4.318 1.049) 11.306 3.569 ( 1.856 -2.704 0.049) 3.280 3.656 ( 2.384 -3.799 -0.659) 4.533 3.852 ( -0.601 -19.250 -0.653) 19.271 3.976 ( 8.487 -6.595 -7.460) 13.084 4.125 ( -8.068 0.861 3.656) 8.900 4.247 ( 2.714 -2.779 -1.260) 4.084 4.489 ( -17.385 4.610 8.381) 19.842 4.715 ( -3.505 -3.476 -0.068) 4.937 4.851 ( 2.400 13.100 -7.489) 15.279 5.307 ( -1.033 1.343 -5.230) 5.498 5.364 ( -8.583 -15.893 7.890) 19.711 5.708 ( 1.767 -3.770 2.280) 4.747 5.783 ( 1.380 -4.692 -0.660) 4.935 6.041 ( 5.518 -10.954 1.531) 12.361 6.183 ( 0.742 -12.658 -1.988) 12.835 6.463 ( -1.794 -0.027 1.496) 2.336 6.579 ( 0.441 1.824 -5.529) 5.839 6.638 ( -3.354 3.480 2.758) 5.565 6.734 ( -3.484 -0.375 -0.229) 3.512 6.866 ( -0.392 4.781 -4.932) 6.881 7.014 ( 0.175 1.599 4.765) 5.029 7.239 ( -2.371 1.731 0.920) 3.076 7.404 ( -5.699 11.150 -0.259) 12.524 7.482 ( 5.496 0.033 2.271) 5.947 7.608 ( 0.771 -5.069 -4.884) 7.081 7.653 ( 0.797 -3.034 0.396) 3.162 7.884 ( 4.534 -3.625 1.578) 6.016 8.007 ( 2.550 -0.655 -0.106) 2.635 8.030 ( 3.208 -3.062 -0.122) 4.436 8.155 ( -2.831 0.118 0.504) 2.878 8.327 ( 1.688 -3.214 1.378) 3.883 8.464 ( -6.953 7.427 -1.004) 10.223 8.869 ( 3.177 6.050 -0.927) 6.896 8.928 ( 0.207 7.809 1.515) 7.957 8.999 ( -3.771 -2.051 0.558) 4.329 9.028 ( -5.552 3.830 -0.095) 6.746 9.058 ( 0.562 3.871 -0.898) 4.014 9.309 ( 1.597 0.947 -0.514) 1.927 9.617 ( 1.080 4.228 0.805) 4.438 9.930 ( -1.040 0.625 -0.922) 1.524 9.975 ( -0.511 -0.333 -0.018) 0.610 10.224 ( 0.327 1.921 -1.559) 2.496 10.272 ( 3.162 2.878 2.375) 4.891 10.360 ( -2.905 -0.327 -1.138) 3.137 10.375 ( -2.853 -1.236 -0.149) 3.112 10.944 ( 2.366 1.490 1.251) 3.063 11.004 ( -0.200 2.205 -0.425) 2.255 11.456 ( -0.640 4.431 0.280) 4.485 11.491 ( -2.439 6.125 0.337) 6.601 11.527 ( -3.682 1.656 0.302) 4.049 11.672 ( 5.441 1.618 -2.046) 6.034 11.824 ( 5.615 2.875 1.347) 6.450 11.899 ( -4.222 -1.891 2.918) 5.470 12.139 ( -7.862 -3.686 -1.110) 8.754 12.206 ( 3.522 -2.063 -3.536) 5.400 12.428 ( 0.807 -1.328 1.264) 2.003 12.796 ( 1.710 -3.860 0.074) 4.222 13.435 ( 1.153 1.926 0.506) 2.301 13.457 ( 0.935 3.826 -0.570) 3.980 13.746 ( -6.467 -7.163 0.224) 9.653 14.036 ( -5.661 -7.052 -0.024) 9.043 14.904 ( 12.503 -23.583 0.069) 26.692 14.966 ( 9.972 -20.972 -0.086) 23.223 15.964 ( -6.496 12.793 -0.326) 14.351 15.980 ( -5.269 12.713 0.427) 13.768 16.360 ( 1.771 -0.703 -0.408) 1.949 16.505 ( 2.961 0.379 0.415) 3.014 17.461 ( -1.531 0.241 0.136) 1.556 17.588 ( -1.366 -2.857 -0.908) 3.295 17.942 ( -0.430 -0.593 1.264) 1.461 18.088 ( 3.098 -0.023 -0.506) 3.140 18.302 ( 1.983 -1.887 -0.629) 2.809 18.355 ( 0.874 0.132 0.601) 1.069 19.329 ( 0.888 14.753 -0.745) 14.799 19.369 ( -0.963 18.059 0.629) 18.096 20.808 ( 0.543 -8.010 0.491) 8.044 21.193 ( -1.302 -10.965 -0.315) 11.046 21.823 ( -0.700 -1.489 -0.114) 1.650 21.880 ( -1.534 1.236 0.006) 1.970 22.751 ( 0.341 -0.368 -0.014) 0.502 22.842 ( -0.562 0.497 0.008) 0.750 ======================= Grid point 23 (11/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 8.372 14.501 0.000) 16.744 2.139 ( 10.906 18.890 0.000) 21.812 2.399 ( -0.597 -1.035 0.000) 1.195 2.492 ( 5.041 8.731 0.000) 10.081 2.630 ( 6.112 10.587 0.000) 12.225 2.912 ( 1.124 1.948 0.000) 2.249 3.133 ( 0.405 0.702 0.000) 0.810 3.200 ( 4.368 7.566 0.000) 8.736 3.333 ( 5.221 9.044 0.000) 10.443 3.635 ( 4.736 8.203 0.000) 9.472 3.675 ( -1.374 -2.380 0.000) 2.748 3.902 ( -8.148 -14.112 0.000) 16.295 4.025 ( -10.492 -18.173 0.000) 20.984 4.241 ( -5.954 -10.313 0.000) 11.908 4.511 ( -0.147 -0.255 0.000) 0.294 4.533 ( -3.348 -5.799 0.000) 6.696 4.851 ( -5.261 -9.113 0.000) 10.523 5.151 ( 0.032 0.056 0.000) 0.064 5.373 ( -12.901 -22.345 0.000) 25.802 5.684 ( -0.271 -0.470 0.000) 0.543 5.789 ( -3.106 -5.379 0.000) 6.211 5.792 ( -8.155 -14.126 0.000) 16.311 6.086 ( -8.848 -15.325 0.000) 17.696 6.509 ( -0.539 -0.933 0.000) 1.078 6.555 ( -0.158 -0.274 0.000) 0.317 6.580 ( 0.081 0.140 0.000) 0.161 6.703 ( -6.361 -11.018 0.000) 12.723 6.745 ( -3.728 -6.456 0.000) 7.455 6.862 ( 2.357 4.083 0.000) 4.715 6.952 ( -4.413 -7.644 0.000) 8.827 7.279 ( -2.833 -4.907 0.000) 5.666 7.378 ( 2.125 3.680 0.000) 4.250 7.415 ( 3.101 5.372 0.000) 6.203 7.647 ( 0.490 0.849 0.000) 0.980 7.668 ( -0.947 -1.640 0.000) 1.893 7.791 ( 2.563 4.439 0.000) 5.126 7.837 ( 0.616 1.066 0.000) 1.231 8.026 ( -0.050 -0.087 0.000) 0.101 8.081 ( 1.164 2.017 0.000) 2.329 8.431 ( -2.664 -4.614 0.000) 5.327 8.630 ( 3.246 5.623 0.000) 6.492 8.705 ( 0.759 1.314 0.000) 1.518 8.955 ( 2.211 3.830 0.000) 4.423 8.958 ( 1.805 3.126 0.000) 3.609 9.061 ( 1.693 2.932 0.000) 3.386 9.066 ( 3.669 6.354 0.000) 7.337 9.208 ( 2.140 3.707 0.000) 4.280 9.508 ( 3.663 6.345 0.000) 7.326 9.947 ( 0.057 0.098 0.000) 0.113 9.991 ( 0.747 1.293 0.000) 1.493 10.164 ( 2.338 4.049 0.000) 4.675 10.215 ( 2.701 4.678 0.000) 5.402 10.441 ( -1.836 -3.180 0.000) 3.672 10.482 ( -2.626 -4.548 0.000) 5.252 10.809 ( 2.942 5.096 0.000) 5.884 10.984 ( 1.994 3.453 0.000) 3.987 11.453 ( 2.275 3.940 0.000) 4.549 11.485 ( 2.915 5.049 0.000) 5.830 11.527 ( 5.193 8.995 0.000) 10.387 11.532 ( -0.196 -0.339 0.000) 0.391 11.687 ( 1.278 2.214 0.000) 2.556 11.976 ( 2.887 5.001 0.000) 5.774 12.144 ( -5.729 -9.923 0.000) 11.458 12.418 ( -0.427 -0.739 0.000) 0.854 12.535 ( -5.274 -9.135 0.000) 10.548 12.663 ( 0.057 0.099 0.000) 0.115 13.360 ( 0.105 0.182 0.000) 0.211 13.385 ( 0.574 0.994 0.000) 1.148 14.247 ( -9.899 -17.145 0.000) 19.797 14.607 ( -6.306 -10.922 0.000) 12.612 14.622 ( -11.395 -19.736 0.000) 22.789 14.705 ( -7.087 -12.275 0.000) 14.173 16.004 ( 5.470 9.474 0.000) 10.939 16.087 ( 5.708 9.887 0.000) 11.416 16.272 ( 1.065 1.845 0.000) 2.131 16.322 ( 2.531 4.384 0.000) 5.063 17.542 ( -2.432 -4.212 0.000) 4.863 17.673 ( -2.531 -4.383 0.000) 5.061 17.950 ( 1.853 3.210 0.000) 3.707 17.991 ( -1.982 -3.434 0.000) 3.965 18.239 ( 0.574 0.994 0.000) 1.147 18.300 ( 2.246 3.889 0.000) 4.491 19.098 ( 13.266 22.977 0.000) 26.531 19.103 ( 10.241 17.738 0.000) 20.483 20.839 ( -0.646 -1.120 0.000) 1.293 21.409 ( -8.080 -13.995 0.000) 16.160 21.835 ( 0.940 1.627 0.000) 1.879 22.000 ( -4.968 -8.605 0.000) 9.937 22.746 ( -0.121 -0.210 0.000) 0.243 22.860 ( -0.339 -0.586 0.000) 0.677 ======================= Grid point 24 (12/36) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 6.117 6.588 0.163) 8.991 2.339 ( -1.826 -2.511 -0.027) 3.105 2.490 ( 7.279 15.105 0.479) 16.774 2.644 ( 3.359 5.956 -2.495) 7.280 2.808 ( 2.995 4.937 3.254) 6.628 2.965 ( 0.179 4.979 -0.907) 5.064 3.142 ( 0.853 0.039 -0.148) 0.867 3.309 ( 2.185 1.241 0.057) 2.513 3.398 ( -5.010 -10.467 2.804) 11.938 3.525 ( -3.366 -2.301 -2.320) 4.692 3.641 ( -3.311 -4.988 5.132) 7.885 3.692 ( -3.979 -17.772 -2.462) 18.378 3.786 ( 8.741 0.681 -5.918) 10.578 4.161 ( 1.144 -4.449 -1.010) 4.703 4.344 ( -11.981 3.432 6.016) 13.839 4.678 ( 9.838 -4.074 -6.514) 12.483 4.733 ( 1.310 2.585 -0.746) 2.992 4.851 ( -19.809 -10.048 9.173) 24.032 5.251 ( 8.003 -2.742 -8.475) 11.975 5.484 ( -11.064 -8.384 1.688) 13.985 5.648 ( -6.217 -7.465 -2.422) 10.013 5.690 ( 1.868 -1.454 2.840) 3.697 5.866 ( 3.196 -13.580 3.769) 14.451 6.227 ( -19.233 -6.423 -0.874) 20.296 6.525 ( -1.706 -4.771 3.297) 6.045 6.565 ( -0.229 0.095 -2.155) 2.169 6.648 ( 3.679 -0.988 1.953) 4.281 6.729 ( 3.147 -7.962 -6.181) 10.559 6.882 ( 3.446 1.527 -3.417) 5.087 6.957 ( 1.661 5.002 5.217) 7.416 7.247 ( -1.422 2.198 0.802) 2.738 7.447 ( 2.665 3.481 1.240) 4.557 7.530 ( 2.274 3.291 -1.905) 4.431 7.628 ( -1.473 -1.915 -0.440) 2.455 7.664 ( -2.749 6.955 -0.643) 7.506 7.870 ( 2.158 2.389 -1.488) 3.546 7.898 ( 3.700 2.224 1.973) 4.746 8.015 ( -0.896 -0.805 0.337) 1.251 8.143 ( 3.112 0.732 0.231) 3.205 8.296 ( -4.038 -7.397 0.930) 8.479 8.634 ( -5.744 4.990 -0.677) 7.639 8.794 ( 6.598 -0.794 -0.152) 6.648 9.009 ( -0.189 5.731 0.775) 5.786 9.049 ( 2.403 2.609 -0.585) 3.595 9.099 ( -2.819 4.416 0.814) 5.302 9.148 ( -0.334 5.473 -1.402) 5.659 9.285 ( 2.741 1.412 0.828) 3.193 9.643 ( 3.040 7.255 0.121) 7.867 9.933 ( -0.297 -1.439 0.039) 1.470 9.997 ( -1.003 0.198 -0.909) 1.368 10.241 ( 1.566 3.508 -1.105) 3.997 10.281 ( -0.213 3.740 2.296) 4.394 10.393 ( -0.932 -1.725 -1.071) 2.234 10.406 ( -2.219 -1.098 -0.265) 2.490 10.915 ( 3.334 3.689 0.635) 5.013 11.033 ( 0.032 2.114 -0.056) 2.115 11.512 ( 0.128 4.398 0.837) 4.478 11.555 ( 2.946 1.535 -1.505) 3.647 11.589 ( -0.022 5.718 0.372) 5.730 11.677 ( -1.672 5.764 1.424) 6.168 11.752 ( 6.316 4.937 -0.631) 8.041 11.940 ( -5.376 -7.476 3.133) 9.726 12.092 ( 5.004 1.218 -4.428) 6.792 12.308 ( -10.989 -2.719 -0.260) 11.323 12.399 ( -0.026 -2.216 1.009) 2.435 12.674 ( 4.148 -7.320 -0.017) 8.413 13.409 ( 3.573 3.231 0.606) 4.855 13.459 ( 4.106 5.444 -0.565) 6.842 13.879 ( -15.238 -7.276 -0.110) 16.886 14.169 ( -18.145 -7.643 0.153) 19.690 14.448 ( 7.095 -23.831 0.479) 24.870 14.547 ( 8.246 -24.770 -0.475) 26.111 16.139 ( -0.784 8.643 0.750) 8.711 16.199 ( -3.510 10.391 -0.651) 10.987 16.316 ( 2.313 0.135 -0.565) 2.384 16.426 ( 5.299 0.038 0.519) 5.324 17.494 ( -1.195 0.448 0.153) 1.285 17.581 ( -2.101 -4.084 -0.581) 4.630 17.959 ( -0.677 0.960 1.062) 1.583 18.038 ( 3.568 2.978 -0.499) 4.674 18.243 ( 1.128 -2.475 -0.533) 2.772 18.340 ( 0.304 -0.444 0.395) 0.667 19.465 ( 6.578 20.937 -0.553) 21.953 19.556 ( 7.928 25.545 0.469) 26.751 20.715 ( -3.482 -12.376 0.375) 12.862 21.100 ( -6.548 -17.971 -0.274) 19.129 21.827 ( -1.635 -2.313 -0.061) 2.833 21.911 ( -0.491 0.865 0.010) 0.995 22.743 ( 0.033 -0.420 -0.001) 0.421 22.855 ( -0.214 0.444 -0.003) 0.493 ======================= Grid point 25 (13/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -0.096 0.166 0.000) 0.192 2.306 ( 0.808 -1.399 0.000) 1.615 2.668 ( -5.219 9.040 0.000) 10.439 2.686 ( -1.328 2.299 -0.000) 2.655 2.859 ( -2.455 4.253 0.000) 4.911 2.991 ( -1.758 3.044 -0.000) 3.515 3.161 ( -1.814 3.142 0.000) 3.628 3.265 ( 3.890 -6.738 -0.000) 7.780 3.307 ( 8.018 -13.887 0.000) 16.035 3.481 ( 1.608 -2.786 -0.000) 3.217 3.516 ( 1.773 -3.070 0.000) 3.545 3.625 ( 2.575 -4.460 -0.000) 5.150 3.953 ( 0.392 -0.679 -0.000) 0.784 4.133 ( 3.447 -5.971 0.000) 6.894 4.251 ( -5.159 8.935 -0.000) 10.317 4.559 ( -2.060 3.567 0.000) 4.119 4.649 ( 1.873 -3.244 -0.000) 3.746 4.938 ( 8.631 -14.949 0.000) 17.262 5.221 ( -6.611 11.450 -0.000) 13.221 5.432 ( -5.313 9.203 -0.000) 10.626 5.491 ( 6.340 -10.980 -0.000) 12.679 5.709 ( 2.332 -4.040 0.000) 4.665 5.891 ( 7.404 -12.824 0.000) 14.808 5.918 ( 0.325 -0.563 -0.000) 0.650 6.481 ( 2.066 -3.578 -0.000) 4.132 6.560 ( 0.790 -1.369 0.000) 1.580 6.682 ( 2.490 -4.313 0.000) 4.980 6.699 ( 1.420 -2.460 -0.000) 2.841 6.970 ( 0.884 -1.532 -0.000) 1.769 6.991 ( -3.177 5.502 0.000) 6.353 7.246 ( -2.929 5.073 0.000) 5.858 7.519 ( 1.523 -2.638 -0.000) 3.046 7.555 ( -3.056 5.294 0.000) 6.112 7.586 ( 1.123 -1.946 -0.000) 2.247 7.680 ( -5.512 9.548 -0.000) 11.025 7.918 ( -1.238 2.144 0.000) 2.475 7.957 ( -0.681 1.179 -0.000) 1.362 7.992 ( 1.118 -1.936 -0.000) 2.236 8.160 ( 0.611 -1.058 -0.000) 1.222 8.219 ( 3.504 -6.069 -0.000) 7.008 8.601 ( -3.569 6.181 -0.000) 7.137 8.865 ( 2.916 -5.051 0.000) 5.833 9.034 ( -1.397 2.419 0.000) 2.793 9.079 ( -4.501 7.795 -0.000) 9.001 9.086 ( -1.264 2.189 0.000) 2.527 9.180 ( -3.039 5.264 0.000) 6.079 9.318 ( 0.165 -0.286 -0.000) 0.330 9.720 ( -2.914 5.047 -0.000) 5.827 9.921 ( 0.842 -1.458 -0.000) 1.684 9.982 ( -0.344 0.596 -0.000) 0.689 10.265 ( -1.329 2.301 -0.000) 2.657 10.307 ( -0.538 0.931 0.000) 1.075 10.367 ( -0.311 0.538 0.000) 0.621 10.387 ( -0.941 1.631 0.000) 1.883 10.976 ( -0.722 1.251 -0.000) 1.444 11.034 ( -0.547 0.947 0.000) 1.093 11.558 ( -2.250 3.897 0.000) 4.500 11.574 ( -2.114 3.661 0.000) 4.228 11.631 ( -3.208 5.556 -0.000) 6.416 11.679 ( 0.071 -0.123 0.000) 0.142 11.820 ( 1.185 -2.053 -0.000) 2.371 11.897 ( 1.228 -2.127 0.000) 2.457 12.127 ( -2.458 4.257 0.000) 4.916 12.184 ( -1.048 1.815 -0.000) 2.095 12.383 ( 1.730 -2.997 0.000) 3.460 12.668 ( 5.037 -8.724 -0.000) 10.074 13.526 ( -3.509 6.078 0.000) 7.018 13.578 ( -4.080 7.067 0.000) 8.161 13.630 ( 1.159 -2.007 -0.000) 2.317 13.912 ( 1.607 -2.784 -0.000) 3.215 14.385 ( 14.359 -24.870 0.000) 28.718 14.490 ( 13.672 -23.680 -0.000) 27.343 16.170 ( -4.387 7.598 0.000) 8.773 16.220 ( -5.295 9.172 0.000) 10.590 16.340 ( 0.683 -1.182 -0.000) 1.365 16.476 ( 1.710 -2.962 -0.000) 3.420 17.489 ( -1.133 1.963 0.000) 2.267 17.539 ( 1.010 -1.750 -0.000) 2.021 17.963 ( -1.493 2.586 0.000) 2.986 18.095 ( -0.341 0.590 -0.000) 0.681 18.242 ( 1.936 -3.353 0.000) 3.871 18.328 ( 1.370 -2.373 -0.000) 2.740 19.666 ( -9.612 16.649 0.000) 19.224 19.792 ( -12.168 21.075 -0.000) 24.336 20.585 ( 7.341 -12.715 -0.000) 14.682 20.913 ( 8.815 -15.269 0.000) 17.631 21.796 ( 0.470 -0.814 0.000) 0.940 21.918 ( -1.027 1.779 0.000) 2.054 22.740 ( 0.301 -0.522 0.000) 0.602 22.856 ( -0.422 0.731 -0.000) 0.844 ======================= Grid point 35 (14/36) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 0.989 1.713 0.000) 1.978 2.291 ( -0.787 -1.364 0.000) 1.574 2.745 ( 2.458 4.257 0.000) 4.916 2.780 ( 4.993 8.647 0.000) 9.985 2.844 ( 1.444 2.500 0.000) 2.887 2.999 ( -1.663 -2.880 0.000) 3.325 3.159 ( -4.222 -7.313 0.000) 8.444 3.172 ( -4.003 -6.933 0.000) 8.005 3.254 ( 2.763 4.786 0.000) 5.527 3.465 ( -3.732 -6.463 0.000) 7.463 3.487 ( 1.416 2.453 0.000) 2.832 3.581 ( -2.129 -3.687 0.000) 4.257 3.920 ( 4.439 7.689 0.000) 8.878 4.054 ( -2.799 -4.849 0.000) 5.599 4.442 ( 2.234 3.869 0.000) 4.468 4.546 ( -1.694 -2.933 0.000) 3.387 4.619 ( -4.736 -8.203 0.000) 9.472 4.739 ( -3.072 -5.321 0.000) 6.144 5.298 ( 4.269 7.393 0.000) 8.537 5.456 ( -1.229 -2.128 0.000) 2.458 5.549 ( -3.391 -5.874 0.000) 6.783 5.676 ( 3.788 6.561 0.000) 7.576 5.679 ( -0.076 -0.131 0.000) 0.152 6.051 ( -8.748 -15.153 0.000) 17.497 6.263 ( -4.914 -8.511 0.000) 9.827 6.546 ( -0.270 -0.467 0.000) 0.539 6.647 ( -0.012 -0.020 0.000) 0.023 6.649 ( -0.903 -1.565 0.000) 1.807 7.004 ( 3.308 5.729 0.000) 6.616 7.050 ( 1.246 2.158 0.000) 2.491 7.347 ( 3.141 5.440 0.000) 6.281 7.462 ( -0.593 -1.028 0.000) 1.187 7.585 ( 0.833 1.442 0.000) 1.665 7.593 ( -0.491 -0.851 0.000) 0.982 7.843 ( -0.043 -0.074 0.000) 0.085 7.843 ( 4.774 8.269 0.000) 9.548 7.972 ( -1.330 -2.303 0.000) 2.660 8.056 ( 3.832 6.638 0.000) 7.665 8.100 ( -5.847 -10.127 0.000) 11.693 8.158 ( -0.109 -0.188 0.000) 0.217 8.710 ( 0.703 1.217 0.000) 1.405 8.763 ( -0.140 -0.243 0.000) 0.281 9.050 ( -0.226 -0.392 0.000) 0.452 9.108 ( 1.094 1.895 0.000) 2.188 9.194 ( 2.137 3.701 0.000) 4.274 9.235 ( 1.225 2.122 0.000) 2.451 9.298 ( 0.132 0.229 0.000) 0.264 9.781 ( 2.690 4.659 0.000) 5.380 9.899 ( -0.803 -1.391 0.000) 1.606 9.986 ( -0.425 -0.736 0.000) 0.849 10.304 ( 1.129 1.955 0.000) 2.258 10.324 ( 0.490 0.848 0.000) 0.979 10.362 ( -0.757 -1.311 0.000) 1.514 10.408 ( 0.392 0.679 0.000) 0.784 10.989 ( 1.825 3.161 0.000) 3.651 11.044 ( -0.537 -0.930 0.000) 1.074 11.593 ( 2.008 3.478 0.000) 4.016 11.617 ( 1.791 3.102 0.000) 3.582 11.678 ( 1.965 3.404 0.000) 3.930 11.736 ( -0.087 -0.151 0.000) 0.174 11.779 ( -3.719 -6.441 0.000) 7.438 11.823 ( 0.527 0.912 0.000) 1.053 12.191 ( 3.707 6.422 0.000) 7.415 12.295 ( 1.430 2.478 0.000) 2.861 12.333 ( -2.259 -3.913 0.000) 4.519 12.507 ( -4.506 -7.805 0.000) 9.013 13.548 ( 5.618 9.731 0.000) 11.236 13.647 ( 7.162 12.405 0.000) 14.324 13.764 ( -2.384 -4.129 0.000) 4.767 13.999 ( -9.148 -15.846 0.000) 18.297 14.055 ( -4.887 -8.465 0.000) 9.775 14.065 ( -9.160 -15.866 0.000) 18.321 16.262 ( 1.944 3.367 0.000) 3.888 16.316 ( -0.190 -0.330 0.000) 0.381 16.342 ( 2.051 3.552 0.000) 4.102 16.414 ( -0.437 -0.757 0.000) 0.874 17.513 ( 0.230 0.399 0.000) 0.461 17.520 ( -0.693 -1.200 0.000) 1.386 18.012 ( 2.000 3.464 0.000) 3.999 18.093 ( 0.143 0.248 0.000) 0.287 18.203 ( 0.382 0.661 0.000) 0.763 18.292 ( -2.131 -3.691 0.000) 4.262 19.896 ( 11.175 19.355 0.000) 22.349 20.083 ( 13.571 23.506 0.000) 27.142 20.396 ( -9.723 -16.841 0.000) 19.446 20.687 ( -11.855 -20.533 0.000) 23.710 21.788 ( -0.553 -0.958 0.000) 1.107 21.938 ( 0.542 0.939 0.000) 1.084 22.734 ( -0.160 -0.278 0.000) 0.321 22.865 ( 0.197 0.342 0.000) 0.395 ======================= Grid point 109 (15/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 0.000 29.782) 29.782 0.674 ( -0.000 0.000 29.782) 29.782 1.279 ( 0.000 -0.000 52.864) 52.864 1.352 ( 0.000 0.000 -29.788) 29.788 1.352 ( -0.000 -0.000 -29.788) 29.788 2.291 ( 0.000 0.000 -33.092) 33.092 2.618 ( 0.000 -0.000 23.848) 23.848 2.618 ( 0.000 0.000 23.848) 23.848 3.068 ( 0.000 0.000 -14.848) 14.848 3.068 ( 0.000 0.000 -14.848) 14.848 4.292 ( 0.000 0.000 -0.763) 0.763 4.427 ( 0.000 0.000 -14.074) 14.074 4.757 ( 0.000 0.000 13.004) 13.004 5.057 ( 0.000 0.000 -12.137) 12.137 5.149 ( 0.000 0.000 9.946) 9.946 5.149 ( 0.000 -0.000 9.946) 9.946 5.415 ( 0.000 -0.000 -11.808) 11.808 5.415 ( -0.000 0.000 -11.808) 11.808 5.805 ( 0.000 0.000 7.202) 7.202 5.902 ( 0.000 0.000 -2.300) 2.300 6.084 ( 0.000 -0.000 33.564) 33.564 6.463 ( 0.000 0.000 8.476) 8.476 6.463 ( 0.000 0.000 8.476) 8.476 6.662 ( 0.000 0.000 -8.411) 8.411 6.662 ( 0.000 -0.000 -8.411) 8.411 6.804 ( 0.000 0.000 -25.408) 25.408 7.251 ( 0.000 -0.000 9.143) 9.143 7.251 ( 0.000 -0.000 9.143) 9.143 7.407 ( 0.000 0.000 8.456) 8.456 7.407 ( 0.000 0.000 8.456) 8.456 7.489 ( 0.000 0.000 -9.433) 9.433 7.489 ( 0.000 -0.000 -9.433) 9.433 7.619 ( 0.000 0.000 -6.977) 6.977 7.619 ( 0.000 0.000 -6.977) 6.977 7.941 ( 0.000 0.000 -2.122) 2.122 7.962 ( 0.000 0.000 -5.662) 5.662 8.200 ( -0.000 0.000 3.261) 3.261 8.200 ( 0.000 -0.000 3.261) 3.261 8.267 ( 0.000 0.000 -2.194) 2.194 8.267 ( 0.000 -0.000 -2.194) 2.194 8.505 ( 0.000 0.000 6.097) 6.097 8.542 ( 0.000 0.000 1.200) 1.200 8.707 ( 0.000 0.000 2.343) 2.343 8.707 ( 0.000 0.000 2.343) 2.343 8.778 ( 0.000 0.000 -3.479) 3.479 8.778 ( 0.000 0.000 -3.479) 3.479 9.099 ( 0.000 0.000 11.033) 11.033 9.366 ( 0.000 0.000 -10.619) 10.619 9.698 ( 0.000 0.000 5.960) 5.960 9.824 ( 0.000 0.000 -4.528) 4.528 10.119 ( 0.000 0.000 9.842) 9.842 10.119 ( -0.000 0.000 9.842) 9.842 10.359 ( 0.000 -0.000 -9.607) 9.607 10.359 ( 0.000 -0.000 -9.607) 9.607 11.039 ( 0.000 0.000 1.468) 1.468 11.039 ( 0.000 0.000 1.468) 1.468 11.072 ( 0.000 -0.000 -1.402) 1.402 11.072 ( 0.000 -0.000 -1.402) 1.402 11.353 ( 0.000 0.000 5.340) 5.340 11.353 ( 0.000 0.000 5.340) 5.340 11.471 ( 0.000 0.000 -4.206) 4.206 11.471 ( -0.000 0.000 -4.206) 4.206 12.712 ( 0.000 0.000 3.469) 3.469 12.830 ( 0.000 0.000 -6.739) 6.739 13.253 ( 0.000 0.000 8.574) 8.574 13.418 ( 0.000 0.000 -5.395) 5.395 13.426 ( 0.000 -0.000 0.814) 0.814 13.426 ( 0.000 -0.000 0.814) 0.814 13.446 ( 0.000 0.000 -0.770) 0.770 13.446 ( 0.000 0.000 -0.770) 0.770 15.581 ( 0.000 0.000 0.315) 0.315 15.581 ( 0.000 0.000 0.315) 0.315 15.589 ( 0.000 -0.000 -0.317) 0.317 15.589 ( -0.000 -0.000 -0.317) 0.317 17.796 ( 0.000 0.000 0.952) 0.952 17.796 ( -0.000 -0.000 0.952) 0.952 17.824 ( 0.000 0.000 -1.362) 1.362 17.824 ( 0.000 0.000 -1.362) 1.362 17.936 ( 0.000 0.000 1.257) 1.257 17.936 ( -0.000 0.000 1.257) 1.257 17.961 ( 0.000 0.000 -0.846) 0.846 17.961 ( 0.000 0.000 -0.846) 0.846 18.418 ( 0.000 0.000 1.685) 1.685 18.460 ( 0.000 0.000 -1.674) 1.674 19.107 ( 0.000 0.000 0.024) 0.024 19.108 ( 0.000 0.000 -0.009) 0.009 22.630 ( 0.000 0.000 0.865) 0.865 22.654 ( 0.000 0.000 -1.099) 1.099 22.896 ( 0.000 0.000 1.399) 1.399 22.928 ( 0.000 0.000 -1.163) 1.163 ======================= Grid point 110 (16/36) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 20.463 11.814 23.072) 33.024 1.123 ( 19.647 11.343 20.486) 30.567 1.339 ( 8.540 4.930 -23.009) 25.033 1.589 ( 30.731 17.743 30.562) 46.833 1.764 ( 19.309 11.148 -25.101) 33.573 2.386 ( 9.909 5.721 -24.863) 27.369 2.562 ( 2.777 1.603 20.450) 20.700 2.777 ( 6.392 3.690 21.012) 22.271 2.936 ( -5.565 -3.213 -16.571) 17.773 3.158 ( 2.380 1.374 -8.658) 9.084 4.142 ( -7.841 -4.527 5.279) 10.481 4.381 ( -2.813 -1.624 -16.648) 16.961 4.659 ( -7.814 -4.511 10.581) 13.906 4.904 ( -11.458 -6.615 -8.622) 15.792 5.078 ( -5.063 -2.923 1.790) 6.114 5.194 ( -1.237 -0.714 10.383) 10.481 5.202 ( -10.258 -5.922 -11.409) 16.446 5.439 ( -4.999 -2.886 -4.564) 7.359 5.788 ( -0.982 -0.567 5.362) 5.480 5.877 ( -1.399 -0.808 -3.197) 3.582 6.058 ( -1.198 -0.692 21.228) 21.273 6.349 ( -3.020 -1.744 9.731) 10.337 6.522 ( -5.552 -3.205 -8.085) 10.318 6.563 ( -3.417 -1.973 -9.455) 10.245 6.714 ( 7.429 4.289 0.527) 8.595 6.955 ( -3.245 -1.874 0.823) 3.837 7.038 ( -5.319 -3.071 -1.677) 6.367 7.234 ( -4.416 -2.550 5.082) 7.199 7.288 ( -7.993 -4.615 3.211) 9.772 7.337 ( -1.217 -0.703 -3.250) 3.541 7.523 ( 1.755 1.014 6.678) 6.979 7.549 ( -2.941 -1.698 -1.569) 3.741 7.567 ( 1.695 0.979 -10.610) 10.789 7.652 ( -0.595 -0.343 -1.065) 1.267 7.847 ( -14.333 -8.275 5.852) 17.555 7.911 ( -7.155 -4.131 -1.880) 8.473 8.049 ( -9.644 -5.568 -5.364) 12.360 8.101 ( -5.814 -3.357 3.188) 7.432 8.141 ( -5.318 -3.070 -2.198) 6.522 8.159 ( -3.623 -2.091 -3.444) 5.418 8.511 ( 0.417 0.241 3.939) 3.968 8.530 ( 5.457 3.151 -2.364) 6.730 8.683 ( 1.684 0.972 7.221) 7.478 8.775 ( 0.363 0.210 2.165) 2.206 8.861 ( 6.705 3.871 -3.619) 8.547 8.931 ( 10.415 6.013 -2.227) 12.230 9.005 ( -3.982 -2.299 13.987) 14.723 9.265 ( -8.492 -4.903 -8.090) 12.713 9.714 ( 5.847 3.376 1.385) 6.892 9.722 ( 2.627 1.516 1.350) 3.320 10.123 ( 0.679 0.392 9.846) 9.877 10.163 ( 2.571 1.485 10.377) 10.793 10.364 ( 0.145 0.084 -10.461) 10.462 10.413 ( 2.917 1.684 -11.082) 11.583 10.950 ( -8.067 -4.658 6.172) 11.174 11.021 ( -1.416 -0.817 0.605) 1.743 11.169 ( 3.725 2.151 2.642) 5.048 11.247 ( 3.966 2.290 -0.670) 4.628 11.365 ( 5.025 2.901 -1.599) 6.019 11.428 ( 2.896 1.672 0.280) 3.356 11.483 ( 4.911 2.836 -1.173) 5.791 11.511 ( 4.184 2.416 -2.031) 5.241 12.590 ( -6.405 -3.698 3.469) 8.169 12.651 ( -9.661 -5.578 -3.457) 11.679 12.797 ( -9.207 -5.315 12.859) 16.685 12.969 ( -8.620 -4.977 -4.579) 10.956 13.429 ( -0.078 -0.045 0.690) 0.696 13.433 ( -0.783 -0.452 -0.711) 1.150 14.083 ( 29.140 16.824 8.370) 34.673 14.472 ( 32.050 18.504 -24.660) 44.471 15.522 ( -10.767 -6.216 5.663) 13.662 15.578 ( -0.430 -0.248 0.178) 0.527 15.583 ( -0.416 -0.240 -0.231) 0.534 15.648 ( 4.713 2.721 0.787) 5.498 16.628 ( -37.671 -21.749 21.156) 48.371 16.958 ( -45.292 -26.149 -8.304) 52.954 17.797 ( 0.397 0.229 -0.276) 0.536 17.875 ( 1.464 0.845 -1.954) 2.584 17.905 ( -0.324 -0.187 2.048) 2.082 17.963 ( 2.807 1.621 0.518) 3.282 17.981 ( 3.781 2.183 -0.921) 4.462 18.020 ( 5.579 3.221 -0.867) 6.500 18.396 ( -1.330 -0.768 3.429) 3.758 18.459 ( 0.684 0.395 -2.166) 2.305 19.906 ( 40.255 23.241 12.542) 48.145 20.468 ( 46.743 26.987 -42.513) 68.706 22.440 ( -12.216 -7.053 9.154) 16.816 22.559 ( -7.419 -4.283 -2.857) 9.031 22.867 ( -2.128 -1.229 1.943) 3.133 22.911 ( -1.306 -0.754 -1.543) 2.158 ======================= Grid point 111 (17/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 11.639 6.720 10.239) 16.896 1.560 ( 22.073 12.744 15.821) 29.998 1.669 ( 16.290 9.405 1.251) 18.852 2.055 ( 7.113 4.107 -24.603) 25.938 2.546 ( 41.182 23.776 1.896) 47.590 2.661 ( 7.107 4.103 -7.513) 11.126 2.730 ( 5.956 3.439 5.026) 8.518 2.907 ( 4.212 2.432 15.682) 16.419 2.956 ( 13.697 7.908 -6.215) 16.993 3.188 ( 0.937 0.541 -1.404) 1.772 3.982 ( -6.298 -3.636 7.345) 10.337 4.314 ( -5.110 -2.950 -14.499) 15.653 4.412 ( -12.096 -6.984 6.766) 15.520 4.600 ( -10.257 -5.922 -6.165) 13.353 4.858 ( -11.504 -6.642 0.864) 13.311 4.999 ( -7.100 -4.099 -8.400) 11.738 5.071 ( -9.264 -5.349 3.071) 11.129 5.217 ( -11.908 -6.875 -0.229) 13.752 5.778 ( 0.274 0.158 4.921) 4.931 5.833 ( -3.260 -1.882 -4.596) 5.941 6.033 ( -1.941 -1.121 7.811) 8.126 6.282 ( -3.405 -1.966 4.322) 5.843 6.320 ( -15.719 -9.076 -7.825) 19.766 6.478 ( -3.240 -1.871 -5.723) 6.838 6.482 ( -16.468 -9.508 10.708) 21.823 6.872 ( 1.367 0.789 3.176) 3.546 7.046 ( -9.553 -5.515 -2.075) 11.224 7.087 ( -7.944 -4.586 5.219) 10.554 7.211 ( 4.085 2.358 -9.005) 10.165 7.262 ( -13.936 -8.046 6.026) 17.183 7.319 ( -5.014 -2.895 -2.163) 6.181 7.424 ( -4.970 -2.869 4.163) 7.090 7.510 ( -9.251 -5.341 -1.638) 10.807 7.609 ( 1.132 0.653 5.881) 6.025 7.690 ( 1.839 1.061 -10.271) 10.489 7.758 ( -4.588 -2.649 6.018) 8.017 7.913 ( -1.070 -0.618 -2.249) 2.566 7.953 ( -3.903 -2.254 1.005) 4.618 8.099 ( 2.417 1.396 -5.253) 5.949 8.190 ( 4.549 2.627 -8.716) 10.177 8.552 ( 0.719 0.415 4.098) 4.182 8.630 ( 0.324 0.187 4.580) 4.595 8.766 ( -0.062 -0.036 3.587) 3.588 8.796 ( 5.344 3.085 0.132) 6.172 8.959 ( 1.805 1.042 4.551) 5.005 9.044 ( 6.807 3.930 0.899) 7.912 9.098 ( -1.716 -0.991 -6.215) 6.523 9.201 ( 8.900 5.138 -2.954) 10.693 9.852 ( 5.904 3.408 0.586) 6.842 9.876 ( 5.502 3.177 1.257) 6.477 10.154 ( 1.793 1.035 8.917) 9.154 10.239 ( 3.461 1.998 11.917) 12.569 10.342 ( -2.020 -1.166 -11.940) 12.165 10.483 ( 2.389 1.379 -11.155) 11.491 10.766 ( -5.432 -3.136 6.770) 9.229 10.995 ( -0.392 -0.226 1.522) 1.588 11.239 ( 3.766 2.175 1.684) 4.664 11.295 ( 2.032 1.173 1.436) 2.751 11.443 ( 0.811 0.468 -1.776) 2.008 11.471 ( 3.361 1.941 -7.869) 8.774 11.639 ( 4.005 2.312 4.197) 6.245 11.652 ( 6.048 3.492 -2.228) 7.331 12.495 ( -4.274 -2.468 2.807) 5.678 12.507 ( -3.763 -2.172 -3.999) 5.905 12.636 ( -4.308 -2.487 10.524) 11.640 12.807 ( -4.343 -2.507 -5.844) 7.700 13.414 ( -0.664 -0.384 -0.386) 0.859 13.419 ( -0.710 -0.410 0.400) 0.913 14.553 ( 7.493 4.326 -1.108) 8.723 14.933 ( -10.967 -6.332 1.383) 12.738 15.069 ( -1.494 -0.862 0.961) 1.974 15.506 ( -8.672 -5.007 -0.374) 10.021 15.578 ( 0.376 0.217 -0.160) 0.463 15.715 ( -0.834 -0.482 1.385) 1.687 16.246 ( -7.525 -4.344 -3.133) 9.237 16.264 ( -2.167 -1.251 1.793) 3.078 17.798 ( -1.204 -0.695 1.189) 1.830 17.813 ( -5.831 -3.367 2.385) 7.143 17.919 ( 1.236 0.714 -0.592) 1.546 18.014 ( -0.134 -0.078 -7.539) 7.541 18.093 ( 7.013 4.049 2.521) 8.481 18.180 ( 4.469 2.580 -1.593) 5.401 18.463 ( 9.549 5.513 6.458) 12.778 18.549 ( 7.316 4.224 -3.555) 9.165 20.655 ( 22.160 12.794 14.668) 29.494 21.139 ( 14.946 8.629 -28.237) 33.093 22.154 ( -11.174 -6.451 10.798) 16.825 22.334 ( -10.806 -6.239 -4.332) 13.208 22.813 ( -2.064 -1.192 2.567) 3.503 22.873 ( -1.633 -0.943 -2.098) 2.821 ======================= Grid point 112 (18/36) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 11.229 6.483 10.354) 16.592 2.060 ( 19.083 11.018 10.299) 24.323 2.067 ( 16.430 9.486 0.636) 18.983 2.191 ( 4.575 2.641 -17.824) 18.590 2.663 ( -0.418 -0.241 -9.685) 9.697 2.962 ( 0.585 0.338 8.969) 8.995 3.021 ( 14.241 8.222 0.788) 16.463 3.167 ( 4.776 2.758 -1.762) 5.790 3.280 ( 9.848 5.686 1.924) 11.534 3.454 ( 25.500 14.722 -2.644) 29.563 3.806 ( -8.459 -4.884 10.030) 14.001 4.028 ( -14.408 -8.318 -3.047) 16.913 4.135 ( -10.181 -5.878 4.782) 12.691 4.514 ( -3.603 -2.080 -4.127) 5.860 4.591 ( -10.512 -6.069 4.837) 13.067 4.791 ( -11.513 -6.647 -7.317) 15.175 4.859 ( -4.471 -2.581 -5.887) 7.830 4.950 ( -9.901 -5.717 -3.359) 11.916 5.571 ( -20.331 -11.738 3.709) 23.768 5.791 ( 0.202 0.117 3.534) 3.541 5.929 ( -9.460 -5.462 -0.114) 10.924 5.937 ( -4.792 -2.767 1.104) 5.643 6.179 ( -5.479 -3.164 -9.881) 11.733 6.241 ( -7.483 -4.320 -0.322) 8.646 6.414 ( -2.536 -1.464 1.793) 3.434 6.698 ( -5.960 -3.441 -3.394) 7.674 6.868 ( -6.827 -3.942 8.435) 11.546 6.875 ( -11.802 -6.814 2.252) 13.812 7.084 ( 1.114 0.643 2.075) 2.441 7.164 ( -10.865 -6.273 6.224) 14.005 7.291 ( 1.221 0.705 -0.264) 1.434 7.305 ( 1.583 0.914 2.196) 2.858 7.427 ( -2.749 -1.587 -5.285) 6.165 7.628 ( -0.151 -0.087 -2.358) 2.364 7.677 ( -0.665 -0.384 7.223) 7.264 7.776 ( 5.046 2.913 -6.162) 8.481 7.936 ( 1.483 0.856 -2.478) 3.012 7.952 ( 3.406 1.966 3.163) 5.047 8.183 ( 2.389 1.379 -4.707) 5.456 8.291 ( 1.056 0.609 -10.640) 10.709 8.523 ( -1.796 -1.037 4.608) 5.053 8.644 ( 3.356 1.938 3.709) 5.365 8.774 ( 0.577 0.333 4.014) 4.069 8.824 ( -0.522 -0.301 -3.619) 3.668 9.050 ( 2.546 1.470 3.214) 4.356 9.097 ( 0.878 0.507 -3.153) 3.312 9.190 ( 5.600 3.233 2.348) 6.879 9.397 ( 6.613 3.818 -3.801) 8.529 9.951 ( 1.213 0.700 2.779) 3.112 9.954 ( 2.349 1.356 -0.391) 2.740 10.190 ( 0.862 0.498 5.476) 5.566 10.298 ( -0.777 -0.449 -8.858) 8.903 10.310 ( 2.423 1.399 12.513) 12.823 10.485 ( -2.007 -1.159 -4.313) 4.896 10.750 ( 3.560 2.055 -2.108) 4.619 11.000 ( 0.433 0.250 2.373) 2.425 11.342 ( 3.527 2.036 -0.686) 4.130 11.355 ( 2.887 1.667 0.343) 3.351 11.511 ( 5.846 3.375 -0.686) 6.786 11.534 ( 1.797 1.038 -4.262) 4.741 11.666 ( -0.863 -0.498 6.711) 6.785 11.785 ( 5.472 3.159 -9.479) 11.391 12.320 ( -8.985 -5.187 5.449) 11.719 12.374 ( -7.605 -4.391 -3.703) 9.530 12.614 ( 0.937 0.541 9.097) 9.161 12.787 ( 1.357 0.784 -5.272) 5.500 13.405 ( -0.070 -0.041 0.124) 0.148 13.407 ( 0.004 0.003 -0.019) 0.020 14.377 ( -21.594 -12.467 7.197) 25.953 14.411 ( -15.168 -8.758 -7.101) 18.900 15.237 ( 3.112 1.796 -0.151) 3.596 15.302 ( -4.670 -2.696 -0.476) 5.413 15.628 ( 3.992 2.305 0.158) 4.613 15.741 ( 2.742 1.583 -0.818) 3.270 16.289 ( 2.984 1.723 0.085) 3.447 16.332 ( 6.986 4.033 0.264) 8.071 17.652 ( -6.641 -3.834 4.593) 8.939 17.710 ( -5.627 -3.249 -1.359) 6.638 17.963 ( 2.430 1.403 -1.916) 3.398 18.015 ( 0.561 0.324 -4.009) 4.061 18.248 ( 2.237 1.291 0.890) 2.732 18.255 ( 5.951 3.436 1.994) 7.155 18.787 ( 11.960 6.905 -3.178) 14.172 18.790 ( 15.461 8.926 2.936) 18.093 20.991 ( 6.890 3.978 11.746) 14.187 21.312 ( 0.658 0.380 -16.834) 16.851 21.932 ( -6.794 -3.923 6.925) 10.465 22.078 ( -9.948 -5.743 -3.196) 11.923 22.779 ( -0.736 -0.425 2.327) 2.477 22.839 ( -1.154 -0.666 -2.138) 2.519 ======================= Grid point 113 (19/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 7.758 4.479 8.532) 12.371 2.256 ( 0.955 0.551 -10.101) 10.161 2.408 ( 11.157 6.441 -1.243) 12.943 2.416 ( 9.361 5.404 6.398) 12.560 2.697 ( 3.006 1.736 -4.279) 5.510 2.925 ( -3.828 -2.210 3.320) 5.528 3.243 ( 0.826 0.477 1.515) 1.791 3.265 ( 3.842 2.218 -2.918) 5.310 3.459 ( 6.616 3.820 -0.583) 7.661 3.665 ( 0.715 0.413 10.557) 10.590 3.752 ( -3.811 -2.200 -1.447) 4.632 3.858 ( 3.425 1.977 -5.551) 6.815 4.026 ( 2.505 1.446 -1.784) 3.398 4.272 ( -13.484 -7.785 2.008) 15.699 4.387 ( -5.696 -3.289 7.831) 10.227 4.596 ( -5.869 -3.389 -9.350) 11.548 4.697 ( -12.928 -7.464 6.222) 16.173 4.736 ( -8.335 -4.812 -6.077) 11.383 5.207 ( -3.673 -2.121 -0.355) 4.256 5.700 ( -9.969 -5.756 -5.625) 12.813 5.777 ( -3.106 -1.793 3.060) 4.715 5.885 ( -0.090 -0.052 5.087) 5.088 6.072 ( -0.442 -0.255 -11.447) 11.458 6.167 ( 0.409 0.236 -0.890) 1.007 6.368 ( -0.733 -0.423 0.119) 0.855 6.582 ( -10.140 -5.854 -0.132) 11.709 6.672 ( 0.807 0.466 -4.002) 4.109 6.804 ( -1.170 -0.675 4.619) 4.812 6.970 ( -3.924 -2.265 15.928) 16.560 7.110 ( 0.962 0.556 0.742) 1.336 7.239 ( -4.113 -2.374 -0.181) 4.752 7.314 ( -0.773 -0.446 6.886) 6.943 7.479 ( 4.884 2.820 -4.552) 7.248 7.604 ( -1.880 -1.085 -7.938) 8.230 7.692 ( 1.889 1.091 6.375) 6.738 7.897 ( 4.505 2.601 -3.132) 6.072 7.986 ( 2.466 1.424 -3.764) 4.720 8.044 ( 3.440 1.986 1.065) 4.112 8.168 ( -3.058 -1.765 -4.815) 5.971 8.205 ( -6.401 -3.696 -4.499) 8.653 8.516 ( 1.043 0.602 8.353) 8.439 8.762 ( 2.741 1.583 -5.392) 6.253 8.805 ( 2.256 1.303 2.905) 3.902 8.870 ( 6.212 3.586 -4.149) 8.286 9.031 ( -3.471 -2.004 1.333) 4.224 9.088 ( -2.198 -1.269 0.232) 2.549 9.311 ( 4.249 2.453 4.584) 6.715 9.507 ( 2.561 1.478 -4.979) 5.791 9.957 ( -0.205 -0.119 2.155) 2.168 9.973 ( -0.256 -0.148 -0.469) 0.554 10.214 ( 1.979 1.142 2.821) 3.630 10.308 ( 1.077 0.622 -1.884) 2.257 10.351 ( 0.556 0.321 7.658) 7.685 10.424 ( -2.731 -1.577 -0.801) 3.254 10.866 ( 5.137 2.966 -4.488) 7.438 10.997 ( -1.018 -0.588 1.555) 1.949 11.396 ( 1.641 0.947 -0.529) 1.967 11.415 ( 1.622 0.936 -0.057) 1.873 11.572 ( 2.176 1.256 -2.851) 3.800 11.602 ( -2.279 -1.316 4.606) 5.305 11.722 ( 8.573 4.950 0.448) 9.910 11.901 ( 3.118 1.800 -11.621) 12.166 12.124 ( -6.270 -3.620 5.100) 8.856 12.183 ( -7.768 -4.485 -2.210) 9.238 12.638 ( 0.833 0.481 9.375) 9.424 12.806 ( -0.162 -0.093 -3.783) 3.788 13.412 ( 0.633 0.365 0.352) 0.811 13.422 ( 0.936 0.540 -0.207) 1.100 13.972 ( -12.256 -7.076 5.462) 15.169 14.073 ( -10.535 -6.083 -6.764) 13.919 15.234 ( -1.750 -1.010 -1.009) 2.258 15.238 ( -1.589 -0.918 1.152) 2.167 15.729 ( 3.612 2.085 0.975) 4.283 15.800 ( 1.668 0.963 -1.250) 2.296 16.372 ( 3.278 1.893 1.728) 4.161 16.460 ( 3.450 1.992 -1.733) 4.344 17.526 ( -3.782 -2.184 3.939) 5.881 17.583 ( -4.106 -2.371 -3.115) 5.673 18.023 ( -0.257 -0.148 2.024) 2.046 18.030 ( 2.916 1.684 -3.249) 4.679 18.299 ( 2.027 1.170 0.295) 2.359 18.353 ( 2.005 1.157 0.621) 2.397 19.075 ( 11.026 6.366 -1.740) 12.850 19.121 ( 10.896 6.291 1.013) 12.622 21.026 ( -2.548 -1.471 9.186) 9.646 21.228 ( -5.511 -3.181 -9.576) 11.497 21.844 ( -1.255 -0.725 1.751) 2.273 21.898 ( -4.742 -2.738 -1.035) 5.572 22.773 ( 0.050 0.029 1.711) 1.712 22.819 ( -0.544 -0.314 -1.758) 1.867 ======================= Grid point 114 (20/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 1.780 1.028 7.750) 8.018 2.236 ( -2.690 -1.553 -7.288) 7.922 2.501 ( -0.836 -0.482 3.446) 3.579 2.578 ( 3.675 2.122 -3.719) 5.642 2.786 ( -7.393 -4.268 2.008) 8.770 2.792 ( 4.775 2.757 0.969) 5.598 3.204 ( -1.907 -1.101 4.972) 5.438 3.295 ( 0.433 0.250 -2.362) 2.415 3.599 ( -5.801 -3.349 -0.071) 6.698 3.613 ( 5.739 3.314 -0.986) 6.700 3.851 ( 7.141 4.123 6.314) 10.386 3.984 ( -7.819 -4.514 -2.911) 9.486 4.011 ( -0.720 -0.416 -2.956) 3.071 4.037 ( 4.127 2.383 -5.745) 7.465 4.317 ( -0.860 -0.497 8.071) 8.132 4.440 ( -1.943 -1.122 9.597) 9.856 4.554 ( 1.691 0.976 -11.450) 11.615 4.614 ( 1.966 1.135 -4.547) 5.082 5.310 ( 8.476 4.894 2.620) 10.132 5.396 ( -12.123 -6.999 -4.876) 14.823 5.754 ( -0.673 -0.388 5.898) 5.949 5.873 ( -1.300 -0.750 1.639) 2.222 6.135 ( 3.796 2.191 -7.503) 8.689 6.199 ( 0.817 0.472 -6.347) 6.416 6.390 ( -3.884 -2.242 0.799) 4.556 6.409 ( 4.518 2.608 -1.276) 5.370 6.706 ( -5.502 -3.177 1.410) 6.508 6.740 ( 3.662 2.114 -3.217) 5.313 7.015 ( 4.813 2.779 19.859) 20.622 7.139 ( 1.430 0.826 2.140) 2.703 7.161 ( -1.939 -1.119 0.101) 2.241 7.272 ( -2.531 -1.461 5.811) 6.504 7.539 ( -0.121 -0.070 -2.152) 2.157 7.542 ( -3.094 -1.786 -9.755) 10.389 7.782 ( 4.740 2.737 6.083) 8.183 7.945 ( -2.331 -1.346 -7.654) 8.114 8.041 ( 1.828 1.055 -0.577) 2.188 8.064 ( -2.355 -1.360 -0.160) 2.724 8.095 ( 0.055 0.032 -1.488) 1.489 8.112 ( -0.329 -0.190 -6.686) 6.696 8.544 ( 1.091 0.630 10.876) 10.949 8.784 ( -0.673 -0.389 -9.041) 9.075 8.871 ( 1.627 0.939 2.937) 3.486 8.920 ( -3.679 -2.124 -0.436) 4.271 9.008 ( -2.675 -1.544 0.310) 3.104 9.031 ( 4.458 2.574 -1.410) 5.337 9.382 ( 1.544 0.891 5.275) 5.568 9.519 ( -1.435 -0.828 -5.822) 6.053 9.958 ( 0.400 0.231 1.228) 1.312 9.964 ( -0.256 -0.148 -0.254) 0.390 10.296 ( 4.722 2.726 3.674) 6.575 10.305 ( -3.865 -2.232 0.178) 4.467 10.333 ( 0.895 0.517 2.166) 2.400 10.386 ( -0.758 -0.438 1.402) 1.653 10.941 ( -3.731 -2.154 -0.478) 4.335 10.965 ( 2.760 1.594 -2.133) 3.836 11.423 ( -0.647 -0.373 0.186) 0.770 11.426 ( 0.475 0.274 -0.178) 0.576 11.540 ( -1.971 -1.138 4.450) 4.999 11.658 ( 4.357 2.516 -5.277) 7.291 11.855 ( -5.455 -3.150 0.749) 6.344 11.871 ( -0.101 -0.058 -1.282) 1.287 12.063 ( 1.141 0.659 -0.746) 1.514 12.094 ( 2.465 1.423 -5.284) 6.002 12.652 ( 0.295 0.171 9.564) 9.570 12.795 ( -0.318 -0.183 -3.205) 3.226 13.429 ( 0.370 0.214 0.048) 0.430 13.434 ( -0.090 -0.052 -0.330) 0.346 13.805 ( -1.209 -0.698 5.588) 5.760 13.957 ( 0.820 0.473 -6.419) 6.489 15.205 ( -0.673 -0.388 0.631) 1.001 15.219 ( 0.654 0.377 -0.535) 0.925 15.782 ( 0.684 0.395 1.086) 1.343 15.811 ( -0.719 -0.415 -1.264) 1.513 16.421 ( 0.635 0.366 3.051) 3.138 16.494 ( -0.718 -0.415 -2.734) 2.857 17.475 ( -0.406 -0.234 2.464) 2.508 17.545 ( 1.129 0.652 -3.232) 3.484 17.998 ( -1.680 -0.970 3.745) 4.218 18.083 ( 1.036 0.598 -3.156) 3.376 18.340 ( 1.251 0.722 0.718) 1.613 18.357 ( -1.258 -0.726 -0.538) 1.549 19.242 ( -1.546 -0.892 -0.386) 1.826 19.242 ( 1.649 0.952 -0.488) 1.966 20.964 ( -0.822 -0.474 8.074) 8.129 21.154 ( 0.632 0.365 -7.192) 7.229 21.838 ( 0.400 0.231 0.195) 0.501 21.843 ( -0.274 -0.158 -0.199) 0.373 22.775 ( 0.054 0.031 1.437) 1.439 22.813 ( -0.046 -0.027 -1.555) 1.556 ======================= Grid point 116 (21/36) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( -7.310 -4.220 11.917) 14.603 2.121 ( -7.907 -4.565 -7.507) 11.820 2.415 ( -5.904 -3.409 -0.988) 6.888 2.573 ( -5.749 -3.319 -4.625) 8.091 2.599 ( -7.554 -4.361 1.506) 8.852 2.914 ( 5.294 3.057 3.643) 7.116 3.195 ( 0.140 0.081 2.184) 2.190 3.260 ( -3.770 -2.177 -0.547) 4.388 3.459 ( -7.298 -4.214 -0.215) 8.430 3.659 ( -4.873 -2.813 5.142) 7.622 3.777 ( 1.635 0.944 1.800) 2.609 3.928 ( 4.954 2.860 -9.926) 11.456 4.066 ( 0.868 0.501 -3.176) 3.330 4.305 ( 10.848 6.263 -0.107) 12.527 4.400 ( 7.855 4.535 4.788) 10.256 4.518 ( 7.880 4.550 11.474) 14.644 4.638 ( 6.579 3.798 -11.864) 14.088 4.735 ( 1.260 0.728 1.164) 1.863 5.333 ( 9.804 5.660 -10.250) 15.271 5.535 ( 8.994 5.192 10.853) 15.021 5.737 ( 2.417 1.395 2.683) 3.871 5.852 ( 0.845 0.488 -2.113) 2.327 6.161 ( -2.034 -1.174 -5.001) 5.525 6.217 ( 3.119 1.801 -6.517) 7.446 6.444 ( 5.872 3.390 -5.720) 8.870 6.525 ( 0.945 0.546 4.964) 5.083 6.655 ( 6.069 3.504 -1.995) 7.286 6.821 ( 3.041 1.756 -0.292) 3.524 7.069 ( -0.626 -0.361 9.299) 9.327 7.150 ( -1.322 -0.763 7.662) 7.813 7.187 ( 2.999 1.732 9.434) 10.050 7.240 ( 1.243 0.718 1.424) 2.021 7.470 ( -2.680 -1.547 -11.338) 11.753 7.512 ( -1.165 -0.673 1.029) 1.694 7.833 ( -1.110 -0.641 2.814) 3.092 7.854 ( -3.140 -1.813 -5.402) 6.506 8.034 ( -0.103 -0.060 7.108) 7.109 8.068 ( -0.062 -0.036 -3.230) 3.231 8.085 ( -2.152 -1.242 -10.423) 10.715 8.157 ( 3.266 1.886 -1.725) 4.147 8.579 ( 2.256 1.302 9.852) 10.191 8.712 ( -4.311 -2.489 -7.523) 9.020 8.797 ( -4.895 -2.826 2.187) 6.060 8.881 ( -0.384 -0.222 -3.426) 3.455 9.051 ( 3.606 2.082 -0.716) 4.225 9.072 ( -0.978 -0.564 1.904) 2.213 9.376 ( -2.130 -1.230 5.679) 6.189 9.446 ( -4.589 -2.650 -6.097) 8.078 9.966 ( 0.481 0.278 0.125) 0.570 9.969 ( 0.237 0.137 0.700) 0.751 10.205 ( -4.216 -2.434 1.444) 5.078 10.330 ( -0.962 -0.555 7.740) 7.819 10.372 ( -0.272 -0.157 -3.461) 3.475 10.441 ( 6.921 3.996 0.238) 7.995 10.825 ( -5.757 -3.324 -2.793) 7.211 10.992 ( -0.363 -0.210 1.724) 1.774 11.396 ( -1.646 -0.950 -0.686) 2.021 11.405 ( -1.751 -1.011 0.635) 2.119 11.523 ( -0.614 -0.355 1.190) 1.385 11.651 ( -5.572 -3.217 0.182) 6.437 11.745 ( -6.574 -3.795 2.561) 8.011 11.815 ( 2.622 1.514 -7.026) 7.651 12.178 ( 4.660 2.690 -2.743) 6.040 12.214 ( 8.417 4.860 -2.469) 10.028 12.642 ( -1.402 -0.809 10.858) 10.978 12.795 ( 0.001 0.000 -4.190) 4.190 13.416 ( -1.003 -0.579 0.295) 1.195 13.422 ( -0.702 -0.405 -0.404) 0.906 13.930 ( 11.104 6.411 4.562) 13.609 14.110 ( 12.151 7.016 -5.586) 15.102 15.215 ( 1.495 0.863 0.555) 1.813 15.257 ( 1.854 1.070 -0.390) 2.176 15.760 ( -2.272 -1.312 1.921) 3.251 15.766 ( -3.256 -1.880 -2.045) 4.280 16.404 ( -2.011 -1.161 2.707) 3.566 16.424 ( -4.864 -2.808 -2.482) 6.141 17.516 ( 4.036 2.330 2.567) 5.321 17.626 ( 5.181 2.992 -3.656) 7.012 17.958 ( -1.361 -0.786 2.128) 2.646 18.059 ( -3.086 -1.782 -1.304) 3.795 18.314 ( -2.112 -1.219 -0.758) 2.553 18.345 ( -1.107 -0.639 1.241) 1.782 19.062 ( -12.324 -7.115 -0.619) 14.244 19.135 ( -9.833 -5.677 -0.155) 11.355 21.000 ( 2.270 1.310 8.744) 9.128 21.247 ( 5.488 3.168 -8.666) 10.736 21.864 ( 2.135 1.232 1.906) 3.116 21.885 ( 4.210 2.431 -1.584) 5.113 22.775 ( 0.043 0.025 1.767) 1.768 22.817 ( 0.472 0.272 -1.835) 1.914 ======================= Grid point 117 (22/36) ======================= q-point: (-0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -12.347 -7.129 18.438) 23.308 1.801 ( -18.624 -10.752 -1.542) 21.560 2.269 ( -6.344 -3.663 -11.753) 13.849 2.339 ( -13.466 -7.775 -13.786) 20.781 2.427 ( -5.274 -3.045 10.387) 12.040 3.030 ( 4.000 2.310 3.562) 5.833 3.083 ( -8.250 -4.763 -3.756) 10.239 3.115 ( -10.449 -6.032 1.870) 12.209 3.318 ( -9.014 -5.204 -1.774) 10.559 3.350 ( -16.704 -9.644 5.109) 19.954 3.950 ( 6.852 3.956 4.665) 9.185 4.129 ( 8.824 5.094 -14.356) 17.604 4.187 ( 9.560 5.519 -0.385) 11.046 4.253 ( -2.543 -1.468 13.358) 13.677 4.725 ( 2.121 1.225 -2.247) 3.323 4.749 ( 15.138 8.740 3.630) 17.852 4.818 ( 15.780 9.110 0.943) 18.245 4.859 ( 9.357 5.403 -9.910) 14.662 5.619 ( 8.515 4.916 -1.588) 9.960 5.713 ( 8.023 4.632 11.196) 14.532 5.934 ( 7.706 4.449 -5.306) 10.359 5.973 ( 7.825 4.518 -1.287) 9.126 6.218 ( 10.687 6.170 -4.785) 13.236 6.331 ( 9.654 5.574 -8.385) 13.949 6.544 ( 0.748 0.432 -8.934) 8.975 6.578 ( 7.016 4.051 6.865) 10.619 6.913 ( 12.148 7.014 0.077) 14.028 6.917 ( 6.431 3.713 2.718) 7.908 7.025 ( -3.463 -2.000 9.745) 10.534 7.123 ( -0.067 -0.039 9.247) 9.247 7.195 ( -1.821 -1.052 5.086) 5.504 7.313 ( 4.384 2.531 2.070) 5.470 7.430 ( -0.420 -0.242 -9.314) 9.327 7.534 ( 3.001 1.733 2.233) 4.123 7.773 ( -2.981 -1.721 -0.838) 3.543 7.820 ( 0.192 0.111 -2.870) 2.879 8.009 ( -2.055 -1.186 7.961) 8.307 8.027 ( -1.703 -0.983 -6.271) 6.572 8.035 ( -2.317 -1.337 -5.295) 5.933 8.195 ( -1.327 -0.766 -4.781) 5.020 8.626 ( -2.246 -1.297 -3.894) 4.678 8.649 ( 2.553 1.474 6.037) 6.718 8.726 ( -0.759 -0.438 1.402) 1.653 8.876 ( 0.249 0.144 -3.113) 3.126 8.997 ( -5.006 -2.890 4.261) 7.181 9.104 ( 0.670 0.387 -1.483) 1.673 9.282 ( -5.666 -3.271 5.401) 8.483 9.302 ( -7.494 -4.326 -6.157) 10.620 9.955 ( -1.785 -1.030 0.281) 2.080 9.976 ( -0.357 -0.206 0.178) 0.449 10.111 ( -3.353 -1.936 5.208) 6.490 10.281 ( -2.968 -1.714 9.811) 10.392 10.377 ( 0.603 0.348 -7.502) 7.534 10.610 ( 4.516 2.607 -8.999) 10.400 10.694 ( -2.445 -1.411 1.882) 3.393 10.960 ( -1.882 -1.087 5.178) 5.615 11.333 ( -3.630 -2.096 -0.218) 4.197 11.362 ( -2.221 -1.283 -0.158) 2.570 11.444 ( -5.009 -2.892 1.386) 5.948 11.530 ( -3.655 -2.110 -2.152) 4.738 11.655 ( -1.284 -0.742 3.177) 3.506 11.842 ( -1.273 -0.735 -8.114) 8.246 12.312 ( 5.921 3.419 0.828) 6.887 12.419 ( 8.226 4.750 -2.781) 9.898 12.593 ( -1.786 -1.031 11.452) 11.636 12.784 ( -0.579 -0.334 -5.166) 5.209 13.406 ( 0.338 0.195 0.074) 0.398 13.408 ( -0.339 -0.196 -0.089) 0.401 14.277 ( 16.362 9.447 3.760) 19.264 14.533 ( 22.396 12.930 -4.779) 26.298 15.252 ( -3.940 -2.275 -1.551) 4.807 15.279 ( 4.412 2.547 1.270) 5.250 15.654 ( -5.240 -3.025 -2.190) 6.434 15.695 ( -2.587 -1.494 2.581) 3.948 16.300 ( -4.376 -2.527 -0.696) 5.101 16.323 ( -4.789 -2.765 0.942) 5.609 17.662 ( 7.800 4.504 3.025) 9.501 17.756 ( 4.764 2.751 -2.130) 5.900 17.951 ( 1.183 0.683 -2.787) 3.104 17.957 ( -4.788 -2.764 0.257) 5.535 18.249 ( -3.663 -2.115 0.812) 4.307 18.282 ( -4.123 -2.381 0.337) 4.773 18.726 ( -14.566 -8.409 1.604) 16.895 18.843 ( -13.220 -7.632 -1.393) 15.328 20.970 ( -6.456 -3.728 11.462) 13.673 21.319 ( -1.090 -0.629 -15.543) 15.594 21.966 ( 6.850 3.955 6.713) 10.374 22.058 ( 10.011 5.780 -4.043) 12.246 22.783 ( 0.745 0.430 2.401) 2.550 22.836 ( 1.156 0.668 -2.258) 2.623 ======================= Grid point 118 (23/36) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -22.372 -12.917 5.737) 26.463 1.431 ( -13.043 -7.531 27.319) 31.195 1.984 ( -15.727 -9.080 -20.766) 27.586 2.061 ( -13.448 -7.764 -17.196) 23.170 2.350 ( -3.078 -1.777 16.021) 16.410 2.653 ( -21.400 -12.355 -5.804) 25.383 2.730 ( -30.453 -17.582 6.951) 35.845 2.986 ( -5.367 -3.098 -7.680) 9.868 3.039 ( -5.914 -3.415 10.180) 12.259 3.151 ( -0.705 -0.407 -3.782) 3.869 4.018 ( 3.598 2.077 9.051) 9.959 4.281 ( 4.337 2.504 -18.283) 18.956 4.432 ( 11.519 6.650 8.405) 15.734 4.499 ( 15.666 9.045 -1.923) 18.191 4.829 ( 6.315 3.646 0.630) 7.319 5.081 ( 8.722 5.036 -10.261) 14.377 5.086 ( 12.135 7.006 6.877) 15.609 5.179 ( 13.430 7.754 -3.731) 15.950 5.736 ( 2.823 1.630 3.427) 4.729 5.873 ( 2.688 1.552 -1.050) 3.277 6.056 ( 0.449 0.259 13.238) 13.248 6.077 ( 9.507 5.489 -3.161) 11.423 6.473 ( -3.136 -1.811 -5.537) 6.617 6.601 ( 13.224 7.635 -15.176) 21.529 6.743 ( 17.834 10.296 -4.638) 21.109 6.808 ( 5.363 3.096 8.050) 10.156 6.914 ( 0.612 0.353 13.173) 13.192 7.057 ( 1.523 0.879 -6.033) 6.284 7.105 ( 3.884 2.242 3.094) 5.448 7.207 ( 11.755 6.787 10.811) 17.353 7.292 ( 8.684 5.013 0.346) 10.033 7.410 ( 1.219 0.704 -0.434) 1.473 7.496 ( 9.247 5.339 2.634) 10.998 7.598 ( 1.672 0.966 -2.289) 2.995 7.722 ( 0.380 0.219 1.072) 1.158 7.846 ( 1.296 0.748 -2.236) 2.691 7.998 ( 0.176 0.101 -4.400) 4.405 8.019 ( 3.044 1.757 -4.558) 5.756 8.042 ( 5.010 2.892 1.915) 6.094 8.069 ( -7.784 -4.494 -6.876) 11.317 8.611 ( 0.102 0.059 -0.068) 0.136 8.613 ( -6.433 -3.714 5.056) 8.986 8.745 ( 1.009 0.583 2.565) 2.817 8.826 ( -7.089 -4.093 1.559) 8.333 8.935 ( 3.074 1.775 4.824) 5.989 9.093 ( -9.712 -5.607 -5.032) 12.291 9.115 ( -8.098 -4.675 3.378) 9.942 9.127 ( 2.771 1.600 -5.314) 6.203 9.867 ( -5.794 -3.345 -0.424) 6.704 9.891 ( -6.878 -3.971 0.256) 7.946 10.084 ( 0.899 0.519 9.025) 9.085 10.207 ( -2.847 -1.643 11.035) 11.515 10.389 ( 0.061 0.035 -10.276) 10.276 10.515 ( -5.696 -3.289 -9.819) 11.818 10.852 ( 8.789 5.074 -0.231) 10.151 10.932 ( 0.353 0.204 6.954) 6.966 11.253 ( -2.489 -1.437 0.137) 2.877 11.261 ( -4.900 -2.829 3.852) 6.845 11.399 ( 0.661 0.382 -2.672) 2.779 11.470 ( -1.967 -1.136 -3.852) 4.472 11.609 ( -3.700 -2.136 1.868) 4.663 11.732 ( -8.025 -4.633 -3.449) 9.887 12.421 ( 3.631 2.096 2.659) 4.965 12.556 ( 2.951 1.704 -2.041) 3.972 12.622 ( 4.601 2.656 9.434) 10.827 12.825 ( 5.060 2.921 -5.364) 7.932 13.408 ( 0.316 0.182 0.103) 0.379 13.425 ( 0.980 0.566 -0.109) 1.137 14.576 ( 5.290 3.054 -3.369) 6.976 14.767 ( -17.616 -10.171 8.035) 21.871 15.308 ( 19.789 11.425 -11.249) 25.469 15.467 ( 10.558 6.095 3.987) 12.826 15.582 ( -0.859 -0.496 -0.730) 1.231 15.667 ( 1.137 0.656 4.657) 4.838 16.204 ( -2.511 -1.450 0.105) 2.901 16.301 ( 8.376 4.836 -1.258) 9.753 17.824 ( 1.305 0.754 1.592) 2.192 17.843 ( 2.205 1.273 -2.387) 3.490 17.866 ( 1.701 0.982 4.689) 5.083 17.993 ( 0.577 0.333 -7.402) 7.432 18.133 ( -5.963 -3.443 2.478) 7.318 18.158 ( -6.344 -3.663 -2.649) 7.790 18.438 ( -7.591 -4.383 6.003) 10.624 18.570 ( -8.519 -4.918 -2.886) 10.251 20.643 ( -21.823 -12.600 14.441) 29.044 21.143 ( -14.894 -8.599 -27.355) 32.312 22.177 ( 10.363 5.983 10.464) 15.896 22.323 ( 11.301 6.525 -4.845) 13.920 22.815 ( 1.962 1.133 2.607) 3.454 22.872 ( 1.709 0.987 -2.176) 2.938 ======================= Grid point 119 (24/36) ======================= q-point: (-0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -16.421 -9.481 17.879) 26.062 1.133 ( -13.614 -7.860 32.542) 36.140 1.579 ( -21.950 -12.673 -19.924) 32.239 1.615 ( -15.208 -8.780 -24.363) 30.032 1.718 ( -36.992 -21.358 24.767) 49.376 2.348 ( -5.453 -3.148 -27.087) 27.810 2.481 ( 4.001 2.310 22.903) 23.364 2.831 ( -10.013 -5.781 19.145) 22.365 2.974 ( 2.531 1.461 -15.083) 15.364 3.142 ( -1.462 -0.844 -9.976) 10.118 4.151 ( 7.263 4.194 5.235) 9.887 4.374 ( 3.700 2.136 -16.881) 17.414 4.665 ( 7.295 4.212 11.251) 14.055 4.872 ( 13.966 8.063 -8.005) 18.004 5.000 ( 7.431 4.290 5.296) 10.084 5.248 ( 0.354 0.204 6.977) 6.989 5.261 ( 6.564 3.790 -10.285) 12.776 5.421 ( 5.794 3.345 -7.180) 9.814 5.785 ( 1.476 0.852 5.314) 5.581 5.885 ( 0.311 0.180 -3.449) 3.468 6.065 ( 0.797 0.460 25.644) 25.661 6.353 ( 7.372 4.256 2.066) 8.760 6.430 ( 5.501 3.176 -9.954) 11.808 6.640 ( -7.941 -4.585 12.284) 15.329 6.807 ( 3.749 2.164 -20.342) 20.798 6.835 ( -7.131 -4.117 -3.485) 8.941 7.160 ( 8.466 4.888 10.209) 14.135 7.170 ( 3.432 1.981 5.762) 6.993 7.327 ( 15.039 8.683 -13.539) 22.020 7.387 ( 1.262 0.729 5.510) 5.700 7.401 ( 1.307 0.755 0.826) 1.720 7.437 ( 2.602 1.503 5.666) 6.413 7.571 ( -1.277 -0.737 -2.208) 2.655 7.789 ( -8.007 -4.623 -5.667) 10.844 7.907 ( 15.372 8.875 0.429) 17.756 7.917 ( 9.902 5.717 -0.833) 11.464 7.948 ( 8.382 4.839 -0.114) 9.680 8.111 ( 7.065 4.079 0.352) 8.165 8.113 ( 4.349 2.511 -0.917) 5.105 8.213 ( 2.771 1.600 -5.858) 6.675 8.445 ( 0.500 0.289 6.284) 6.311 8.556 ( -4.896 -2.827 -1.356) 5.814 8.709 ( -1.010 -0.583 10.262) 10.328 8.746 ( -1.260 -0.727 0.990) 1.760 8.861 ( -8.669 -5.005 -4.046) 10.797 8.917 ( -7.749 -4.474 -0.144) 8.949 9.035 ( 4.202 2.426 10.102) 11.207 9.266 ( 7.880 4.550 -8.306) 12.320 9.712 ( -5.251 -3.032 1.406) 6.225 9.723 ( -3.816 -2.203 1.331) 4.603 10.112 ( 0.939 0.542 10.106) 10.164 10.152 ( -1.857 -1.072 10.568) 10.783 10.375 ( -0.918 -0.530 -10.917) 10.968 10.404 ( -3.327 -1.921 -9.474) 10.223 10.994 ( 4.124 2.381 4.083) 6.273 11.021 ( 4.230 2.442 -0.375) 4.899 11.160 ( -4.243 -2.450 3.978) 6.311 11.213 ( -2.631 -1.519 -0.363) 3.060 11.393 ( -5.766 -3.329 -0.305) 6.666 11.431 ( -0.408 -0.236 -2.366) 2.412 11.462 ( -5.544 -3.201 0.306) 6.409 11.521 ( -5.988 -3.457 -2.493) 7.350 12.564 ( 9.515 5.494 4.531) 11.885 12.662 ( 8.088 4.670 -2.942) 9.792 12.776 ( 9.231 5.330 11.949) 16.013 12.986 ( 7.857 4.537 -3.970) 9.904 13.419 ( 0.433 0.250 0.423) 0.655 13.443 ( 0.446 0.257 -0.426) 0.668 14.102 ( -32.955 -19.026 9.650) 39.257 14.403 ( -23.004 -13.282 -21.230) 34.005 15.577 ( 0.328 0.189 0.168) 0.414 15.582 ( 0.823 0.475 -0.127) 0.958 15.596 ( 1.849 1.067 -1.885) 2.847 15.661 ( -5.408 -3.122 0.151) 6.247 16.610 ( 42.523 24.551 23.851) 54.588 16.948 ( 44.026 25.418 -8.216) 51.497 17.806 ( -0.623 -0.360 -1.171) 1.374 17.837 ( -0.361 -0.208 1.352) 1.415 17.945 ( -3.475 -2.006 -1.847) 4.418 17.963 ( 1.413 0.816 0.811) 1.822 17.991 ( -5.017 -2.897 1.510) 5.987 17.995 ( -5.317 -3.070 -1.828) 6.405 18.394 ( 1.564 0.903 3.250) 3.718 18.462 ( -1.043 -0.602 -2.092) 2.414 19.902 ( -39.966 -23.074 12.405) 47.787 20.472 ( -46.884 -27.069 -42.313) 68.711 22.446 ( 11.691 6.750 8.993) 16.221 22.557 ( 7.667 4.427 -2.961) 9.336 22.867 ( 2.075 1.198 1.950) 3.089 22.910 ( 1.348 0.778 -1.555) 2.200 ======================= Grid point 121 (25/36) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 19.132 13.066 18.933) 29.920 1.396 ( 10.917 15.919 21.301) 28.746 1.668 ( -1.284 22.382 -16.502) 27.837 2.004 ( 6.800 10.813 -23.429) 26.685 2.337 ( 18.819 35.589 9.710) 41.413 2.539 ( 8.537 7.406 11.229) 15.932 2.616 ( 14.154 14.331 -5.043) 20.764 2.904 ( -3.121 1.440 -11.285) 11.797 2.959 ( 1.266 10.116 12.119) 15.837 3.170 ( 1.351 -0.230 -4.036) 4.262 4.034 ( -4.012 -4.988 7.261) 9.680 4.324 ( -0.646 -3.721 -17.589) 17.990 4.504 ( -6.385 -9.659 7.949) 14.044 4.652 ( -4.933 -15.295 -4.590) 16.714 4.893 ( -2.674 -11.484 1.930) 11.948 5.011 ( -12.221 -12.243 -3.690) 17.688 5.172 ( -4.730 -5.606 1.539) 7.495 5.290 ( -5.385 -10.819 -3.785) 12.664 5.765 ( 0.173 -1.758 4.255) 4.607 5.859 ( -1.899 -1.167 -2.945) 3.694 6.063 ( -0.525 1.067 11.301) 11.364 6.237 ( 0.469 -15.237 -1.707) 15.339 6.388 ( -4.241 3.121 -1.525) 5.482 6.595 ( -7.647 0.692 -4.770) 9.040 6.794 ( -11.398 -5.860 7.094) 14.648 6.844 ( -4.397 -2.542 4.179) 6.577 6.943 ( -0.076 -12.164 -1.808) 12.298 7.143 ( -1.790 -13.311 4.064) 14.032 7.172 ( -0.901 -2.701 -8.761) 9.212 7.255 ( -0.428 -8.319 1.287) 8.429 7.349 ( 2.845 -6.063 -0.281) 6.703 7.416 ( -4.832 -2.828 1.016) 5.690 7.564 ( 3.050 -3.217 7.615) 8.811 7.680 ( -8.780 -5.238 0.918) 10.265 7.762 ( -4.512 -11.466 -2.789) 12.633 7.799 ( -10.113 2.785 -4.197) 11.298 7.862 ( -4.279 -4.694 2.122) 6.697 7.946 ( 3.040 -4.453 -5.034) 7.376 8.106 ( 1.390 1.601 -2.861) 3.561 8.149 ( -0.059 -3.212 -4.504) 5.532 8.584 ( 4.782 10.221 5.357) 12.491 8.676 ( 6.820 6.354 -2.475) 9.644 8.717 ( -2.059 4.951 7.801) 9.466 8.820 ( 3.307 -1.534 -0.367) 3.664 8.922 ( 0.005 1.747 4.298) 4.639 8.976 ( 0.065 5.050 4.602) 6.833 9.090 ( 3.263 3.357 -4.135) 6.247 9.166 ( 0.814 -0.392 -6.705) 6.766 9.825 ( 3.467 7.447 1.162) 8.296 9.840 ( 3.992 7.238 -0.198) 8.268 10.115 ( 1.857 -1.023 9.471) 9.705 10.204 ( 2.928 2.587 11.023) 11.695 10.371 ( -1.598 0.094 -11.133) 11.248 10.470 ( 1.736 4.276 -10.716) 11.668 10.861 ( -7.327 -3.258 8.275) 11.522 10.967 ( 0.805 -4.956 -0.582) 5.055 11.232 ( 2.000 4.758 3.257) 6.103 11.269 ( 3.135 1.643 0.737) 3.616 11.423 ( 0.943 -1.257 -2.992) 3.379 11.449 ( 1.292 3.045 -5.470) 6.392 11.592 ( 4.195 5.107 2.367) 7.019 11.641 ( 1.987 8.965 -1.615) 9.324 12.497 ( 1.469 -3.642 3.373) 5.177 12.572 ( -2.247 -0.606 -2.884) 3.706 12.648 ( -3.961 -7.850 9.837) 13.194 12.836 ( -5.568 -7.705 -5.523) 10.994 13.410 ( -0.143 -1.320 0.219) 1.345 13.416 ( -1.328 -1.242 -0.264) 1.837 14.549 ( 6.076 22.631 5.368) 24.039 14.729 ( 15.319 1.643 -10.435) 18.608 15.305 ( -23.847 -14.306 10.558) 29.746 15.485 ( -4.233 -17.147 -5.553) 18.514 15.653 ( 6.682 0.980 2.058) 7.061 15.692 ( -1.258 8.484 -1.337) 8.681 16.244 ( -0.894 -8.839 4.866) 10.129 16.364 ( -12.676 -18.111 -4.707) 22.602 17.797 ( -2.116 -1.197 1.535) 2.875 17.843 ( 0.505 -1.649 -2.223) 2.813 17.882 ( -1.725 -2.603 3.447) 4.651 17.999 ( 1.327 0.969 -6.284) 6.495 18.082 ( 2.292 6.700 2.791) 7.611 18.149 ( 4.554 5.779 -3.023) 7.954 18.419 ( 4.100 5.936 6.153) 9.482 18.524 ( 3.423 7.127 -3.023) 8.465 20.491 ( 15.754 26.473 14.927) 34.231 21.027 ( 11.590 20.499 -32.014) 39.742 22.236 ( -7.177 -10.984 11.028) 17.140 22.398 ( -5.742 -10.676 -4.390) 12.892 22.828 ( -1.359 -2.195 2.485) 3.583 22.883 ( -0.915 -1.704 -2.021) 2.797 ======================= Grid point 122 (26/36) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 10.490 9.957 18.629) 23.584 1.825 ( 15.528 16.248 4.582) 22.938 1.982 ( 11.278 17.398 -3.481) 21.023 2.158 ( 3.430 5.545 -19.238) 20.313 2.738 ( 15.253 0.197 8.766) 17.594 2.742 ( -4.534 5.300 -9.164) 11.516 3.034 ( 3.185 8.274 4.934) 10.146 3.094 ( 11.530 14.165 -2.745) 18.469 3.169 ( 11.341 12.464 1.788) 16.946 3.239 ( 11.617 10.735 0.998) 15.849 3.903 ( -6.588 -3.058 11.082) 13.250 4.197 ( -7.816 -7.484 -3.920) 11.509 4.240 ( -14.255 -10.106 3.340) 17.790 4.505 ( 2.280 -3.526 -10.712) 11.506 4.634 ( -7.197 -14.246 3.592) 16.360 4.717 ( -3.920 -18.381 -2.311) 18.936 4.954 ( -12.890 -8.095 -2.678) 15.455 5.080 ( -4.316 -5.903 -6.153) 9.557 5.756 ( -0.429 -2.714 3.930) 4.795 5.799 ( -4.027 -1.302 -3.965) 5.800 5.950 ( -11.338 -13.820 7.934) 19.557 6.020 ( -7.308 -7.605 2.288) 10.792 6.306 ( -8.861 1.157 -3.252) 9.509 6.390 ( -11.265 -0.607 2.236) 11.501 6.529 ( -8.493 2.409 -3.671) 9.561 6.651 ( -1.599 -19.831 -3.013) 20.122 6.752 ( -4.071 -10.238 1.045) 11.067 7.008 ( -2.955 -17.088 -0.287) 17.344 7.164 ( 2.122 5.048 9.303) 10.795 7.171 ( -4.147 -11.069 5.183) 12.907 7.299 ( 0.106 3.911 -1.573) 4.217 7.345 ( -3.348 -3.241 -2.564) 5.319 7.470 ( -9.906 0.491 -5.935) 11.559 7.538 ( 6.042 -5.531 3.814) 9.036 7.699 ( -0.955 0.371 4.482) 4.598 7.721 ( -0.582 1.564 -5.032) 5.302 7.867 ( 4.474 0.082 3.356) 5.594 7.972 ( 2.533 -1.266 -2.401) 3.712 8.113 ( 1.527 0.536 -2.318) 2.827 8.209 ( 3.976 0.959 -9.700) 10.526 8.676 ( -5.520 6.645 4.359) 9.676 8.731 ( -3.619 9.315 4.851) 11.108 8.799 ( 0.237 3.599 3.939) 5.341 8.868 ( -0.786 2.972 -3.024) 4.312 8.959 ( 7.253 -0.476 1.428) 7.407 9.047 ( 3.441 -1.831 -3.055) 4.952 9.148 ( 4.300 5.652 2.240) 7.446 9.319 ( 6.279 5.248 -5.121) 9.654 9.943 ( 1.535 3.325 0.499) 3.696 9.944 ( 2.110 3.675 1.783) 4.597 10.158 ( 2.808 0.276 6.673) 7.245 10.296 ( 3.228 3.446 10.274) 11.307 10.324 ( -2.418 -0.416 -8.727) 9.066 10.521 ( -1.225 2.444 -8.296) 8.735 10.748 ( -2.114 0.841 4.902) 5.404 10.963 ( 2.709 -2.553 -0.525) 3.759 11.340 ( 2.701 7.023 0.288) 7.530 11.351 ( 2.451 4.437 0.827) 5.136 11.446 ( 2.513 0.520 -0.753) 2.674 11.513 ( 2.861 1.932 -4.875) 5.973 11.671 ( 1.021 1.145 4.358) 4.620 11.744 ( 2.383 4.466 -5.580) 7.534 12.428 ( -8.430 -3.944 6.166) 11.164 12.514 ( -8.749 1.718 -3.756) 9.675 12.555 ( 3.392 -4.290 7.335) 9.149 12.710 ( 3.116 -6.773 -5.452) 9.236 13.387 ( 0.090 -1.762 -0.076) 1.766 13.393 ( 0.342 -1.667 0.073) 1.704 14.605 ( -15.100 -2.548 -2.270) 15.481 14.691 ( -23.969 -11.434 6.315) 27.297 14.925 ( 13.009 -13.256 -1.802) 18.660 15.147 ( -0.012 -25.313 -2.820) 25.470 15.780 ( -1.868 14.736 -1.143) 14.898 15.823 ( 2.969 10.202 1.485) 10.729 16.244 ( 1.615 0.745 -0.648) 1.893 16.258 ( 5.195 2.437 0.682) 5.778 17.702 ( -4.775 -5.856 3.279) 8.237 17.751 ( -3.453 -4.300 0.264) 5.521 17.907 ( 2.904 -0.442 -0.406) 2.966 17.997 ( 0.367 -1.661 -6.412) 6.634 18.203 ( 3.489 5.023 2.085) 6.461 18.238 ( 2.264 2.968 0.635) 3.786 18.697 ( 11.018 16.415 2.858) 19.975 18.739 ( 7.853 14.266 -2.551) 16.483 20.898 ( 9.085 8.695 12.835) 17.969 21.279 ( 3.635 3.348 -20.139) 20.736 22.007 ( -7.127 -6.934 8.645) 13.176 22.162 ( -7.931 -9.697 -3.957) 13.138 22.788 ( -0.974 -0.992 2.524) 2.881 22.850 ( -0.989 -1.156 -2.269) 2.731 ======================= Grid point 123 (27/36) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 6.865 8.143 11.428) 15.622 2.213 ( 8.470 4.403 -8.116) 12.530 2.258 ( 7.513 8.157 -1.698) 11.219 2.362 ( 10.386 12.956 0.675) 16.619 2.740 ( -2.236 7.261 -5.264) 9.243 2.931 ( 4.170 -0.560 5.722) 7.102 3.164 ( 5.526 2.085 -0.461) 5.924 3.215 ( 4.736 2.631 -1.490) 5.619 3.401 ( 5.558 6.151 1.044) 8.356 3.648 ( 9.868 -0.947 -5.982) 11.578 3.746 ( -8.704 0.085 13.169) 15.785 3.844 ( -10.348 -9.696 -1.350) 14.245 4.043 ( -1.432 -5.354 0.241) 5.547 4.361 ( -6.554 -12.388 6.486) 15.443 4.470 ( -8.385 -2.922 5.022) 10.201 4.525 ( -0.451 -12.246 -6.325) 13.790 4.672 ( -4.253 -6.124 -11.371) 13.597 5.033 ( -0.935 4.130 -6.692) 7.920 5.359 ( -24.260 -11.071 9.341) 28.255 5.727 ( -3.995 -10.417 -1.074) 11.208 5.787 ( -1.880 -1.446 0.827) 2.512 5.808 ( -0.380 -11.513 -1.517) 11.618 6.130 ( -7.232 -2.366 -2.839) 8.122 6.249 ( -9.341 1.041 -0.376) 9.407 6.396 ( -1.724 -0.062 -2.826) 3.311 6.598 ( 4.816 -2.582 -3.781) 6.645 6.666 ( 1.053 -3.292 0.689) 3.524 6.763 ( -6.981 -9.336 3.421) 12.149 6.978 ( -3.321 -9.427 7.092) 12.255 7.246 ( 1.621 -9.471 -3.775) 10.324 7.271 ( -1.268 8.248 8.335) 11.794 7.359 ( 1.964 2.076 2.036) 3.509 7.403 ( -4.699 9.880 -2.619) 11.249 7.582 ( 3.268 -3.405 2.022) 5.134 7.632 ( -1.231 -3.067 -1.002) 3.453 7.814 ( 5.511 0.500 -3.607) 6.606 7.950 ( 2.984 1.390 2.285) 4.007 8.028 ( 2.700 3.393 1.711) 4.661 8.127 ( 1.198 -5.146 -3.196) 6.175 8.242 ( -1.182 -0.904 -9.434) 9.550 8.627 ( -5.706 6.103 4.887) 9.679 8.799 ( 1.101 6.630 4.334) 7.997 8.837 ( -0.308 7.612 0.188) 7.620 8.867 ( -1.686 4.076 -5.230) 6.842 9.052 ( 1.224 0.377 0.251) 1.305 9.091 ( 1.445 -0.784 -0.851) 1.851 9.272 ( 3.413 4.384 3.823) 6.745 9.460 ( 4.633 2.636 -5.220) 7.461 9.962 ( -0.291 0.221 2.056) 2.088 9.988 ( -0.376 1.487 0.129) 1.540 10.202 ( 1.345 1.462 3.507) 4.030 10.306 ( 0.091 1.211 -4.748) 4.901 10.375 ( 0.543 4.421 10.441) 11.351 10.474 ( -4.260 0.222 -0.789) 4.338 10.802 ( 4.505 2.522 -3.795) 6.408 10.985 ( 1.536 -1.622 -0.437) 2.276 11.421 ( -0.006 5.020 -0.472) 5.042 11.441 ( 0.922 6.116 -0.651) 6.220 11.522 ( 2.653 0.425 -0.893) 2.831 11.619 ( 6.484 5.089 -1.350) 8.352 11.665 ( -1.961 0.917 4.947) 5.400 11.842 ( 4.773 1.936 -10.134) 11.368 12.218 ( -8.726 -4.559 6.790) 11.960 12.312 ( -11.040 -2.324 -3.403) 11.784 12.588 ( 3.313 -2.857 8.329) 9.408 12.746 ( 4.567 -4.337 -4.694) 7.855 13.390 ( 1.603 -0.275 -0.454) 1.689 13.404 ( 2.063 0.003 0.445) 2.110 14.142 ( -18.349 -10.602 5.802) 21.971 14.250 ( -17.754 -7.312 -6.281) 20.202 14.954 ( 11.048 -21.164 1.575) 23.926 15.007 ( 8.015 -21.742 -1.783) 23.240 15.889 ( -3.950 15.763 -0.881) 16.275 15.945 ( -3.015 12.942 0.753) 13.309 16.312 ( 4.469 0.915 0.953) 4.660 16.397 ( 5.839 1.849 -1.095) 6.222 17.568 ( -3.952 -3.547 3.831) 6.548 17.627 ( -4.544 -4.261 -2.115) 6.579 17.966 ( 3.919 -0.025 -1.990) 4.395 18.006 ( 1.557 -0.824 -0.651) 1.878 18.267 ( 1.725 0.418 1.059) 2.067 18.324 ( 2.795 2.011 0.408) 3.468 19.040 ( 7.847 17.687 -1.021) 19.377 19.093 ( 9.402 19.178 0.509) 21.365 21.004 ( 0.799 -3.722 9.930) 10.635 21.247 ( -3.564 -7.438 -11.603) 14.235 21.873 ( -2.963 -1.562 3.338) 4.729 21.954 ( -5.628 -5.391 -1.824) 8.004 22.773 ( -0.173 -0.138 2.074) 2.085 22.828 ( -0.645 -0.364 -2.059) 2.188 ======================= Grid point 124 (28/36) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 3.666 3.626 7.958) 9.483 2.248 ( 0.087 -1.118 -7.661) 7.743 2.515 ( 5.321 6.958 1.419) 8.873 2.569 ( 0.952 6.640 0.107) 6.708 2.797 ( -0.399 6.858 -0.039) 6.870 2.901 ( -5.807 0.910 0.873) 5.942 3.215 ( 0.015 -2.046 3.734) 4.258 3.287 ( 0.848 0.149 -3.174) 3.289 3.511 ( 5.865 -2.254 -0.555) 6.307 3.647 ( 3.580 -6.796 0.305) 7.688 3.659 ( 2.192 -6.067 2.163) 6.804 3.813 ( 8.502 0.205 0.591) 8.525 3.892 ( -0.593 -15.427 -0.357) 15.442 4.166 ( -14.171 -2.208 0.288) 14.345 4.305 ( 2.561 -1.702 6.823) 7.484 4.565 ( 0.171 1.873 -9.810) 9.988 4.601 ( 3.314 6.370 -6.706) 9.825 4.782 ( -22.486 -2.147 7.943) 23.944 5.212 ( 8.724 3.536 -3.327) 9.984 5.475 ( -10.583 -12.841 2.785) 16.871 5.692 ( 1.285 -9.127 -1.828) 9.396 5.753 ( 3.018 -10.810 -6.013) 12.733 6.047 ( 1.531 -1.433 3.593) 4.160 6.165 ( -0.073 -2.998 0.663) 3.071 6.433 ( 0.304 6.337 -2.532) 6.831 6.554 ( -7.818 0.946 -1.352) 7.990 6.677 ( 4.109 0.527 -3.885) 5.680 6.716 ( 1.973 -2.483 0.240) 3.180 6.873 ( 1.136 -4.168 14.213) 14.855 7.190 ( 1.034 -5.972 -6.321) 8.757 7.302 ( -3.489 5.360 12.136) 13.718 7.381 ( -5.760 10.777 -0.229) 12.222 7.453 ( 1.889 -0.495 -2.563) 3.222 7.561 ( -0.605 -1.916 -7.370) 7.639 7.655 ( 5.551 -1.750 7.201) 9.259 7.892 ( 3.182 -1.860 -3.566) 5.128 8.005 ( 2.247 0.537 0.502) 2.364 8.053 ( -1.168 -5.414 -0.703) 5.583 8.104 ( 1.061 1.958 -1.986) 2.984 8.176 ( -3.896 -0.366 -6.052) 7.207 8.616 ( -2.642 5.890 8.623) 10.772 8.848 ( -2.190 5.019 -5.776) 7.959 8.891 ( 0.765 5.661 0.631) 5.747 8.981 ( 3.211 6.080 -2.253) 7.236 9.019 ( -4.341 1.834 -0.867) 4.791 9.058 ( -3.576 -1.150 1.264) 3.963 9.357 ( 2.250 1.725 5.041) 5.784 9.528 ( 0.769 1.035 -6.640) 6.764 9.956 ( -0.201 -0.036 1.603) 1.616 9.984 ( -0.972 1.312 -0.142) 1.639 10.258 ( 2.670 2.928 3.054) 5.003 10.326 ( -0.084 0.907 -0.753) 1.182 10.379 ( -4.093 2.055 4.442) 6.381 10.422 ( -1.898 2.053 3.419) 4.417 10.912 ( 4.576 1.288 -3.943) 6.176 10.968 ( -1.359 -2.244 -1.395) 2.972 11.466 ( -1.006 5.284 0.122) 5.380 11.490 ( -2.804 5.688 -0.260) 6.347 11.562 ( 0.865 0.109 1.520) 1.753 11.619 ( -0.811 1.246 -1.034) 1.810 11.822 ( 7.115 4.256 -1.207) 8.378 11.899 ( -0.929 -1.847 -4.307) 4.777 12.077 ( -2.203 -0.889 0.884) 2.535 12.117 ( -6.659 -1.519 -1.773) 7.056 12.608 ( 2.579 -3.444 8.843) 9.834 12.758 ( 2.233 -4.305 -3.708) 6.105 13.440 ( 1.598 3.396 -0.770) 3.832 13.449 ( 0.266 2.524 0.664) 2.623 13.816 ( -6.311 -7.656 5.542) 11.365 13.958 ( -6.015 -5.918 -6.156) 10.445 14.921 ( 11.730 -22.983 1.265) 25.834 14.949 ( 10.870 -21.884 -1.284) 24.469 15.957 ( -5.563 13.790 -0.127) 14.870 15.985 ( -6.453 11.713 -0.069) 13.373 16.391 ( 2.879 0.101 2.818) 4.030 16.478 ( 2.202 -0.327 -2.598) 3.421 17.494 ( -2.088 -0.626 2.623) 3.410 17.540 ( -1.136 -1.466 -2.640) 3.227 18.002 ( -0.302 -1.157 3.148) 3.368 18.044 ( 3.054 0.432 -3.066) 4.349 18.300 ( 2.590 -1.264 0.634) 2.951 18.353 ( 0.362 -1.453 -0.788) 1.692 19.316 ( 1.243 16.507 0.015) 16.554 19.369 ( -1.543 16.699 -0.552) 16.779 20.919 ( -0.063 -8.920 8.111) 12.057 21.096 ( -0.172 -9.776 -7.525) 12.338 21.835 ( -0.810 -0.627 1.123) 1.520 21.867 ( -1.583 0.208 -1.032) 1.901 22.773 ( 0.098 -0.075 1.768) 1.772 22.819 ( -0.370 0.283 -1.827) 1.886 ======================= Grid point 125 (29/36) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( -3.121 -2.181 8.836) 9.621 2.216 ( -3.278 0.207 -7.620) 8.297 2.501 ( -7.603 -0.443 1.456) 7.754 2.635 ( -1.553 2.284 -4.100) 4.943 2.750 ( -9.122 2.344 3.877) 10.185 2.898 ( 1.095 6.091 0.879) 6.251 3.192 ( -0.123 -0.281 3.918) 3.930 3.285 ( -0.947 -1.061 -2.012) 2.464 3.499 ( -2.512 -8.767 -0.069) 9.120 3.626 ( 7.813 -4.820 2.133) 9.425 3.666 ( 0.170 -7.984 0.122) 7.987 3.862 ( 17.302 -7.908 0.046) 19.023 3.972 ( -5.303 3.270 -7.152) 9.485 4.147 ( 14.424 3.675 3.062) 15.197 4.348 ( 2.937 -1.839 7.403) 8.174 4.402 ( -9.690 2.732 2.957) 10.493 4.566 ( 3.716 0.617 -10.586) 11.236 4.962 ( -1.641 21.727 -1.516) 21.841 5.177 ( 4.708 -11.036 -3.939) 12.628 5.444 ( 8.119 7.379 6.073) 12.539 5.664 ( 5.532 -6.706 -0.810) 8.731 5.721 ( 6.132 -10.848 -4.630) 13.293 6.078 ( 2.660 -3.074 4.633) 6.164 6.177 ( 6.114 -3.118 -2.175) 7.199 6.429 ( -5.676 3.999 -1.491) 7.102 6.567 ( 3.748 5.147 -3.575) 7.302 6.663 ( -3.081 -0.873 -0.429) 3.231 6.734 ( 1.909 -1.681 -3.445) 4.282 6.924 ( 5.823 -2.949 13.973) 15.423 7.159 ( 1.622 -3.472 -7.187) 8.145 7.263 ( -4.109 0.730 13.597) 14.223 7.400 ( -4.688 11.948 0.434) 12.842 7.428 ( -2.538 -1.283 -2.348) 3.687 7.564 ( 0.914 0.515 -6.142) 6.231 7.736 ( 3.812 -1.267 6.079) 7.286 7.846 ( -2.539 -6.103 -5.370) 8.516 8.029 ( 1.500 -0.732 1.819) 2.468 8.034 ( 2.487 -4.785 -0.305) 5.401 8.102 ( -1.629 -0.333 -2.835) 3.287 8.147 ( -0.811 3.905 -5.151) 6.515 8.641 ( -1.481 5.695 9.472) 11.151 8.814 ( -6.020 2.711 -6.789) 9.470 8.919 ( -7.497 3.548 1.284) 8.393 8.975 ( -3.895 3.544 -3.289) 6.208 8.995 ( 3.117 2.690 0.518) 4.150 9.075 ( 0.547 1.281 0.047) 1.394 9.375 ( -0.487 -1.801 5.267) 5.588 9.512 ( -3.263 0.519 -6.727) 7.495 9.955 ( 0.293 -0.100 1.188) 1.228 9.992 ( -0.457 2.228 -0.470) 2.322 10.262 ( -3.948 -1.388 1.022) 4.308 10.348 ( 1.551 1.160 1.075) 2.215 10.364 ( -1.504 2.490 5.389) 6.124 10.428 ( 0.669 5.055 2.213) 5.558 10.881 ( -4.238 -3.536 -2.651) 6.123 10.979 ( 1.571 -0.374 -1.937) 2.522 11.461 ( -3.952 3.352 0.403) 5.198 11.484 ( -4.630 4.177 0.024) 6.236 11.544 ( -0.849 2.081 1.451) 2.675 11.665 ( 0.942 -1.741 -2.720) 3.364 11.798 ( -4.558 -2.422 0.200) 5.166 11.851 ( -4.181 -0.672 -0.699) 4.292 12.119 ( 5.713 3.494 -2.248) 7.064 12.137 ( 4.599 3.860 -3.143) 6.777 12.608 ( 1.791 -4.428 9.540) 10.669 12.754 ( 2.213 -3.997 -3.897) 6.005 13.429 ( -2.808 -0.449 0.087) 2.845 13.461 ( -3.002 1.534 -0.257) 3.381 13.810 ( 8.187 2.698 5.547) 10.251 13.961 ( 9.384 1.347 -5.961) 11.198 14.918 ( 13.977 -22.006 1.188) 26.097 14.952 ( 13.566 -19.943 -1.224) 24.151 15.961 ( -8.452 10.223 -0.424) 13.272 15.979 ( -7.737 12.788 0.329) 14.950 16.406 ( -0.137 -1.749 3.196) 3.646 16.463 ( -2.330 -2.644 -2.969) 4.608 17.484 ( 1.047 1.060 1.939) 2.445 17.564 ( 3.678 0.967 -2.722) 4.677 17.965 ( -1.584 -1.564 2.958) 3.702 18.067 ( -0.559 -1.625 -2.123) 2.731 18.321 ( 0.620 -2.274 0.353) 2.383 18.333 ( 0.492 -1.508 -0.537) 1.674 19.332 ( -15.751 8.020 -0.862) 17.696 19.355 ( -12.750 8.907 0.209) 15.554 20.902 ( 6.617 -4.919 7.798) 11.349 21.110 ( 9.410 -4.273 -7.037) 12.503 21.839 ( 1.581 0.434 1.113) 1.982 21.866 ( 0.196 1.444 -1.130) 1.844 22.773 ( 0.095 -0.141 1.781) 1.789 22.818 ( -0.125 0.483 -1.847) 1.913 ======================= Grid point 126 (30/36) ======================= q-point: (-0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -11.068 -5.367 13.238) 18.071 2.091 ( -14.305 1.894 -3.904) 14.949 2.328 ( -6.116 -4.604 -5.478) 9.413 2.486 ( -11.748 -6.772 -8.712) 16.118 2.603 ( -11.239 5.446 6.458) 14.060 2.973 ( 2.217 0.709 2.278) 3.257 3.162 ( -3.675 -2.857 -0.125) 4.657 3.200 ( -4.851 -3.159 -0.786) 5.842 3.407 ( -3.646 0.641 -0.144) 3.704 3.530 ( -10.768 -7.471 4.590) 13.886 3.809 ( 14.355 3.911 0.659) 14.893 4.035 ( 5.543 -2.151 3.165) 6.736 4.069 ( 8.763 8.004 -12.395) 17.160 4.299 ( 8.608 -11.534 9.558) 17.277 4.358 ( 8.611 -1.675 6.212) 10.749 4.564 ( 8.381 4.975 -3.995) 10.534 4.714 ( 8.963 6.246 -11.133) 15.598 4.886 ( -0.023 1.644 2.828) 3.271 5.540 ( 10.239 11.565 -3.074) 15.749 5.606 ( 11.027 3.208 8.559) 14.323 5.752 ( 9.061 -3.983 -1.671) 10.038 5.856 ( 13.108 5.356 -3.974) 14.707 6.111 ( 5.281 0.288 1.481) 5.493 6.318 ( 7.622 3.864 -4.530) 9.672 6.393 ( 1.204 1.336 -2.499) 3.079 6.600 ( -0.174 -1.443 -3.110) 3.432 6.703 ( 1.672 -2.980 -4.440) 5.602 6.735 ( 9.150 -7.247 5.180) 12.770 7.008 ( 6.391 1.493 7.220) 9.757 7.190 ( 2.692 -3.401 4.429) 6.199 7.212 ( -0.679 4.058 3.959) 5.710 7.360 ( -3.495 -0.431 -0.514) 3.559 7.446 ( -4.395 8.645 2.667) 10.059 7.572 ( -1.380 2.288 -4.384) 5.134 7.728 ( -1.386 -5.007 -3.262) 6.135 7.762 ( 1.868 -4.869 1.734) 5.495 7.999 ( 0.571 -6.319 -0.196) 6.348 8.041 ( -1.496 -3.886 0.209) 4.169 8.049 ( -0.833 0.790 -0.164) 1.159 8.199 ( -0.217 4.483 -6.065) 7.545 8.680 ( -0.627 4.723 4.058) 6.259 8.735 ( -4.684 3.447 0.821) 5.874 8.833 ( -6.677 6.817 -0.615) 9.562 8.953 ( -4.256 4.788 -5.320) 8.327 9.037 ( -2.855 -2.813 2.600) 4.778 9.058 ( 1.571 -2.074 -0.456) 2.641 9.303 ( -3.697 -4.269 4.565) 7.262 9.427 ( -6.557 0.050 -5.204) 8.371 9.964 ( 0.476 0.072 1.461) 1.539 9.999 ( -1.305 1.488 -0.598) 2.067 10.177 ( -4.555 -0.091 2.899) 5.400 10.331 ( -2.923 0.615 7.002) 7.612 10.359 ( -0.032 -0.605 -3.099) 3.158 10.555 ( 5.035 5.500 0.109) 7.458 10.757 ( -5.310 -2.532 -2.939) 6.576 10.965 ( -1.079 -2.526 0.594) 2.810 11.417 ( -4.341 2.207 0.121) 4.871 11.431 ( -4.659 2.505 -0.532) 5.317 11.516 ( -5.316 -0.221 -0.412) 5.337 11.587 ( -4.666 -2.428 0.877) 5.333 11.679 ( -3.164 -1.311 2.467) 4.221 11.843 ( 0.216 0.082 -7.625) 7.628 12.249 ( 6.259 4.465 1.488) 7.831 12.337 ( 8.353 7.428 -3.414) 11.688 12.572 ( 0.060 -5.483 10.266) 11.638 12.743 ( 1.520 -5.386 -4.693) 7.303 13.386 ( -0.103 -2.058 -0.085) 2.063 13.411 ( -1.433 -1.357 -0.044) 1.974 14.104 ( 15.394 11.051 4.864) 19.564 14.290 ( 19.014 11.679 -5.454) 22.971 14.955 ( 14.046 -20.603 1.699) 24.994 15.003 ( 13.216 -17.664 -1.783) 22.132 15.885 ( -10.976 8.922 -0.629) 14.159 15.945 ( -10.689 11.610 0.754) 15.799 16.351 ( -5.231 -4.208 -2.171) 7.056 16.356 ( -2.428 -3.268 2.170) 4.613 17.562 ( 5.933 1.882 2.718) 6.792 17.668 ( 6.202 0.568 -2.761) 6.812 17.935 ( -0.042 -0.640 -0.089) 0.648 17.996 ( -3.401 -3.559 -0.367) 4.936 18.290 ( -2.128 -0.905 -0.273) 2.329 18.313 ( -1.538 -1.966 1.046) 2.706 19.032 ( -21.711 2.739 -0.472) 21.888 19.100 ( -19.190 0.770 -0.027) 19.205 20.982 ( 3.015 -1.917 9.562) 10.208 21.261 ( 7.706 -1.020 -10.782) 13.292 21.892 ( 3.692 1.200 3.435) 5.184 21.941 ( 7.040 2.551 -2.342) 7.846 22.775 ( 0.318 -0.003 2.114) 2.138 22.826 ( 0.548 0.450 -2.123) 2.238 ======================= Grid point 127 (31/36) ======================= q-point: (-0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -16.752 -3.370 17.692) 24.597 1.763 ( -22.603 2.407 7.666) 23.989 2.124 ( -15.845 -12.396 -15.210) 25.220 2.191 ( -7.206 -3.214 -15.696) 17.568 2.495 ( -8.500 8.865 11.535) 16.850 2.910 ( -5.812 -8.912 -5.349) 11.908 3.028 ( -14.468 -0.332 1.739) 14.576 3.086 ( -5.962 -0.200 1.994) 6.290 3.203 ( -21.244 -5.331 0.572) 21.910 3.213 ( -9.967 -2.527 1.154) 10.347 3.971 ( 1.493 -1.950 11.761) 12.015 4.179 ( 12.156 1.821 -2.911) 12.631 4.316 ( 5.884 6.436 -6.406) 10.821 4.344 ( 10.642 5.896 -0.782) 12.191 4.644 ( 18.019 -3.703 1.731) 18.477 4.729 ( 16.105 -4.572 0.261) 16.744 4.982 ( 10.448 6.611 -5.311) 13.456 5.041 ( 11.318 3.340 -4.756) 12.723 5.704 ( 3.817 3.193 2.837) 5.728 5.794 ( 6.013 1.906 4.275) 7.620 5.956 ( 10.537 1.412 -0.434) 10.640 6.067 ( 3.871 0.686 1.825) 4.334 6.363 ( 13.859 5.732 -2.745) 15.247 6.502 ( 7.947 7.254 -8.157) 13.502 6.576 ( 5.705 2.493 -6.180) 8.772 6.607 ( 14.430 -6.752 1.475) 16.000 6.753 ( 10.431 3.305 1.229) 11.011 6.847 ( 12.327 -8.316 7.250) 16.543 7.151 ( -2.752 0.161 10.213) 10.578 7.196 ( 7.818 1.688 3.328) 8.663 7.289 ( -2.513 10.575 3.977) 11.575 7.366 ( -0.326 -3.027 -5.110) 5.948 7.386 ( 6.124 1.290 -2.176) 6.626 7.611 ( -0.051 5.344 3.117) 6.187 7.664 ( 2.196 -7.583 -5.403) 9.566 7.771 ( 1.900 -0.009 1.490) 2.415 7.923 ( -0.554 -7.480 0.108) 7.501 7.964 ( -0.479 -6.169 -4.728) 7.787 8.067 ( 0.626 3.862 1.902) 4.350 8.180 ( -5.482 1.812 -7.713) 9.635 8.684 ( -3.775 5.650 3.199) 7.510 8.757 ( 0.937 3.494 3.545) 5.065 8.801 ( -8.220 8.280 1.373) 11.748 8.895 ( -6.859 -4.524 -1.586) 8.369 8.928 ( -1.685 -0.925 2.336) 3.025 9.040 ( 2.266 -5.403 -3.326) 6.737 9.171 ( -6.157 -3.336 4.071) 8.100 9.286 ( -9.070 0.465 -5.585) 10.662 9.946 ( -3.724 -0.140 0.759) 3.804 9.962 ( -3.547 -1.131 0.088) 3.724 10.111 ( -2.838 1.757 6.417) 7.233 10.269 ( -4.466 0.731 10.385) 11.328 10.362 ( 1.602 -1.551 -8.552) 8.838 10.579 ( -4.278 -3.254 -10.942) 12.191 10.764 ( 5.355 4.065 6.695) 9.488 10.916 ( -0.586 -1.856 0.985) 2.181 11.335 ( -5.962 1.353 0.307) 6.122 11.357 ( -7.149 -0.145 1.184) 7.247 11.418 ( -2.196 0.718 -0.063) 2.311 11.501 ( -2.712 -0.658 -3.745) 4.670 11.652 ( -1.731 0.694 2.746) 3.320 11.797 ( -3.898 -3.481 -5.820) 7.822 12.415 ( 4.058 6.740 3.830) 8.751 12.533 ( 3.432 -4.386 9.174) 10.732 12.541 ( 3.671 6.665 -3.289) 8.290 12.715 ( 4.670 -6.354 -5.234) 9.465 13.386 ( 1.614 -0.956 0.020) 1.876 13.395 ( 1.093 -1.231 -0.077) 1.648 14.523 ( 13.291 14.936 2.731) 20.179 14.799 ( 11.753 8.148 1.122) 14.345 14.973 ( 17.204 -11.910 -6.141) 21.807 15.081 ( 16.789 -15.573 1.266) 22.934 15.752 ( -12.373 6.849 0.755) 14.162 15.841 ( -10.243 5.874 0.083) 11.808 16.233 ( -3.335 -2.642 0.127) 4.257 16.270 ( -2.410 -2.173 -0.185) 3.250 17.715 ( 8.606 0.506 2.846) 9.079 17.765 ( 4.777 -1.015 -0.454) 4.904 17.897 ( -2.874 -1.843 1.110) 3.590 17.972 ( 2.438 1.193 -6.163) 6.734 18.213 ( -5.546 -0.940 1.632) 5.857 18.241 ( -4.128 -1.253 0.202) 4.318 18.671 ( -19.598 1.045 2.494) 19.784 18.761 ( -16.573 -1.630 -1.958) 16.768 20.888 ( -11.926 -2.670 12.688) 17.617 21.283 ( -4.859 -1.748 -19.471) 20.144 22.025 ( 9.644 1.182 8.481) 12.897 22.153 ( 12.375 2.888 -4.370) 13.437 22.790 ( 1.368 0.179 2.557) 2.906 22.849 ( 1.480 0.408 -2.329) 2.789 ======================= Grid point 132 (32/36) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 7.174 10.012 15.482) 19.784 2.154 ( 9.164 11.842 -4.609) 15.667 2.257 ( 3.105 8.001 -5.792) 10.354 2.344 ( 4.146 14.982 -6.749) 16.947 2.769 ( 12.645 3.162 6.875) 14.736 2.889 ( -4.286 7.462 -3.146) 9.163 3.148 ( 0.635 0.783 0.955) 1.389 3.166 ( 2.988 3.701 -0.999) 4.860 3.398 ( 3.235 9.381 3.832) 10.638 3.495 ( 8.014 4.186 -5.181) 10.421 3.909 ( -5.085 -2.208 7.740) 9.520 3.939 ( -5.963 -14.557 3.867) 16.199 4.017 ( -19.345 -11.660 3.589) 22.871 4.312 ( 5.031 -11.683 -12.158) 17.597 4.370 ( -2.348 -8.273 7.289) 11.273 4.542 ( -2.264 1.966 -2.514) 3.912 4.794 ( -12.023 -6.315 -1.277) 13.640 4.931 ( 5.181 -9.774 -11.126) 15.690 5.561 ( -10.495 -13.627 8.698) 19.274 5.702 ( -4.479 -9.320 -3.172) 10.816 5.770 ( 0.288 -6.980 4.140) 8.121 5.844 ( -12.506 -5.756 0.298) 13.770 6.177 ( -3.616 -13.555 7.949) 16.125 6.403 ( -4.591 -6.641 -8.707) 11.874 6.452 ( -7.383 3.933 -4.839) 9.664 6.504 ( 4.516 -6.340 -6.646) 10.235 6.624 ( -1.944 -2.193 1.088) 3.126 6.673 ( 0.896 -5.091 -2.657) 5.812 7.003 ( -8.335 -5.036 7.685) 12.405 7.125 ( -1.598 -8.285 0.579) 8.457 7.276 ( 2.674 0.584 6.478) 7.033 7.421 ( 0.127 5.017 -1.233) 5.168 7.467 ( 4.666 1.706 4.944) 7.009 7.589 ( -4.527 4.705 -4.587) 7.980 7.676 ( 3.113 -1.651 1.658) 3.895 7.741 ( -1.164 1.815 -3.203) 3.861 7.908 ( 1.819 2.300 4.188) 5.112 7.991 ( 2.693 3.472 -2.824) 5.223 8.087 ( 0.873 -1.929 2.449) 3.237 8.250 ( 0.726 0.714 -10.371) 10.421 8.764 ( -1.656 3.336 5.867) 6.950 8.780 ( 3.412 -1.897 5.885) 7.062 8.930 ( -0.206 2.610 -2.962) 3.954 8.960 ( -2.552 6.000 0.138) 6.522 8.998 ( 4.304 3.527 -2.961) 6.304 9.031 ( 4.993 2.620 -3.458) 6.614 9.265 ( 3.029 4.704 6.004) 8.207 9.428 ( 3.424 5.444 -6.587) 9.206 9.966 ( -0.058 -0.142 2.177) 2.183 10.008 ( 0.394 1.834 -0.212) 1.888 10.190 ( 2.428 2.633 3.745) 5.182 10.325 ( -0.675 0.997 -6.541) 6.651 10.378 ( 3.900 3.647 10.842) 12.086 10.570 ( -3.833 1.281 -1.288) 4.242 10.769 ( 2.568 0.896 2.393) 3.622 10.927 ( 1.293 -0.055 -6.120) 6.255 11.443 ( 2.348 3.316 0.208) 4.069 11.468 ( 2.760 4.365 -1.344) 5.337 11.523 ( 3.024 7.215 1.125) 7.903 11.559 ( 3.812 3.338 -0.716) 5.117 11.695 ( 1.857 1.295 2.478) 3.357 11.816 ( -0.327 2.373 -7.660) 8.026 12.313 ( -5.879 -7.019 8.772) 12.680 12.476 ( -5.563 -8.526 -5.108) 11.390 12.496 ( 1.376 -0.935 5.615) 5.857 12.615 ( -0.158 0.281 -4.054) 4.067 13.366 ( 0.842 0.020 0.459) 0.959 13.378 ( -0.207 1.175 -0.529) 1.305 14.331 ( -7.831 -18.503 6.854) 21.229 14.510 ( -15.018 -14.622 -7.442) 22.242 14.645 ( -2.718 -15.286 1.707) 15.620 14.686 ( -8.843 -11.162 -1.546) 14.324 16.024 ( 7.859 8.170 1.618) 11.451 16.066 ( 3.124 11.222 -1.700) 11.772 16.285 ( -0.148 3.203 1.039) 3.370 16.310 ( 3.904 2.519 -0.968) 4.746 17.587 ( -2.641 -4.926 3.352) 6.518 17.655 ( -3.921 -4.577 -1.944) 6.332 17.932 ( 1.043 2.535 -0.156) 2.745 17.964 ( 1.604 -0.423 -2.239) 2.786 18.266 ( -0.472 1.463 1.982) 2.509 18.300 ( 1.962 1.971 -0.603) 2.846 19.096 ( 12.260 21.316 -0.094) 24.590 19.098 ( 11.238 19.379 -0.279) 22.404 20.963 ( -0.840 -2.790 10.158) 10.567 21.239 ( -4.828 -7.432 -12.236) 15.108 21.900 ( -2.481 -3.153 3.979) 5.651 21.974 ( -3.892 -7.505 -2.275) 8.755 22.775 ( -0.248 -0.335 2.270) 2.308 22.832 ( -0.282 -0.556 -2.256) 2.341 ======================= Grid point 133 (33/36) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 3.846 4.319 9.835) 11.409 2.229 ( 0.145 -0.602 -8.775) 8.796 2.511 ( 5.559 13.871 0.517) 14.953 2.595 ( 7.427 9.643 -0.490) 12.181 2.900 ( -1.102 4.934 1.849) 5.383 2.956 ( 2.290 3.214 0.661) 4.002 3.157 ( 1.734 -0.336 1.701) 2.452 3.244 ( 3.168 -0.617 -4.066) 5.192 3.434 ( -8.803 -13.565 -1.129) 16.211 3.503 ( 3.320 0.249 0.335) 3.346 3.645 ( -4.835 -12.693 0.026) 13.582 3.724 ( -1.536 -10.974 -0.203) 11.083 3.845 ( -1.980 7.083 10.303) 12.659 4.258 ( -1.380 -2.891 10.165) 10.658 4.342 ( 1.308 -6.398 -9.614) 11.622 4.526 ( -7.140 -3.631 -4.833) 9.355 4.589 ( 1.777 7.859 -6.975) 10.657 4.955 ( 4.114 -16.506 -3.857) 17.443 5.195 ( -11.839 2.503 7.327) 14.146 5.492 ( -2.373 -12.814 -1.500) 13.118 5.609 ( -9.577 -2.260 -0.322) 9.845 5.749 ( -1.912 -3.366 1.174) 4.045 6.031 ( 2.511 -11.926 7.484) 14.302 6.109 ( -11.639 -9.030 -6.049) 15.925 6.468 ( 0.466 2.432 -5.273) 5.826 6.507 ( 6.103 -12.637 -4.127) 14.628 6.677 ( -1.019 7.815 -0.310) 7.887 6.689 ( 3.711 3.567 1.890) 5.483 6.868 ( -3.126 -0.954 5.720) 6.588 7.055 ( 1.688 -6.279 -2.250) 6.880 7.333 ( 1.300 2.049 8.654) 8.988 7.475 ( 0.643 5.031 -4.119) 6.534 7.526 ( 0.924 -0.513 3.120) 3.294 7.570 ( -0.826 -0.762 -1.877) 2.187 7.682 ( -3.641 11.455 1.361) 12.097 7.830 ( 5.015 2.463 -2.295) 6.040 7.956 ( 2.223 -1.010 3.032) 3.893 8.033 ( -1.920 -3.434 -3.617) 5.344 8.098 ( 2.599 2.524 2.341) 4.313 8.213 ( -2.923 -3.441 -6.720) 8.096 8.730 ( -4.477 4.502 6.897) 9.375 8.853 ( 4.659 1.285 5.050) 6.991 8.973 ( -1.748 5.368 -6.742) 8.793 9.000 ( 2.068 4.801 -2.896) 5.976 9.077 ( 0.878 1.218 -0.991) 1.799 9.098 ( -0.476 2.230 -1.151) 2.554 9.345 ( 1.699 1.984 5.620) 6.197 9.522 ( 1.854 3.358 -8.468) 9.296 9.960 ( -0.254 -0.371 2.816) 2.852 10.018 ( -0.708 1.703 -0.785) 2.005 10.252 ( 1.745 2.910 3.419) 4.817 10.345 ( 0.301 2.628 -3.265) 4.202 10.468 ( 0.953 3.919 9.759) 10.560 10.499 ( -5.432 1.975 6.605) 8.777 10.841 ( 3.978 0.990 -5.228) 6.643 10.939 ( 1.042 -2.457 -7.159) 7.641 11.523 ( 2.377 4.776 -0.141) 5.337 11.536 ( 1.076 3.009 -0.432) 3.224 11.592 ( -0.847 5.487 0.970) 5.636 11.695 ( -1.564 1.958 -1.326) 2.835 11.743 ( 5.375 5.863 1.184) 8.042 11.856 ( 2.626 -0.924 -5.460) 6.129 12.151 ( -5.804 -0.855 6.206) 8.540 12.263 ( -10.039 -2.109 -3.293) 10.774 12.505 ( 2.813 -4.965 6.281) 8.486 12.628 ( 4.252 -6.834 -4.034) 9.003 13.432 ( 4.129 3.785 0.914) 5.675 13.436 ( 3.681 5.251 -0.919) 6.479 13.948 ( -16.416 -7.745 5.613) 18.999 14.103 ( -17.101 -6.787 -5.504) 19.204 14.476 ( 7.230 -23.975 1.627) 25.095 14.512 ( 8.059 -24.983 -1.950) 26.323 16.166 ( -2.188 9.263 0.514) 9.532 16.175 ( -2.207 9.742 -0.436) 9.998 16.332 ( 3.218 0.918 1.883) 3.840 16.408 ( 4.693 -0.522 -1.961) 5.113 17.522 ( -1.491 -0.971 1.978) 2.661 17.554 ( -2.563 -2.600 -1.522) 3.955 17.987 ( 2.009 1.727 0.953) 2.816 18.014 ( 2.194 2.702 -1.391) 3.748 18.251 ( -0.088 -2.166 1.602) 2.695 18.323 ( 0.568 -2.140 -1.872) 2.900 19.474 ( 6.263 23.160 1.324) 24.029 19.542 ( 8.165 23.785 -1.473) 25.191 20.821 ( -3.590 -13.723 7.901) 16.237 21.001 ( -5.703 -15.942 -7.626) 18.569 21.847 ( -1.515 -1.593 1.712) 2.786 21.891 ( -0.986 -0.358 -1.595) 1.909 22.771 ( -0.019 -0.122 2.246) 2.249 22.827 ( -0.145 0.280 -2.223) 2.245 ======================= Grid point 134 (34/36) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 0.053 -0.300 7.350) 7.356 2.227 ( 0.682 -0.796 -6.432) 6.517 2.677 ( -7.505 5.166 0.527) 9.127 2.685 ( 0.885 7.494 -0.105) 7.547 2.908 ( -3.592 2.371 3.416) 5.495 2.974 ( -1.280 3.629 -1.865) 4.276 3.199 ( -1.722 0.577 2.991) 3.499 3.255 ( 3.336 -4.522 -1.169) 5.740 3.325 ( 12.661 -9.770 1.246) 16.041 3.380 ( -3.095 -10.100 -4.184) 11.362 3.594 ( 4.806 -1.995 2.814) 5.916 3.630 ( 0.286 -4.687 -0.257) 4.703 4.020 ( 7.257 7.981 5.820) 12.257 4.174 ( -11.450 3.259 -5.598) 13.155 4.231 ( 3.254 -4.885 7.877) 9.824 4.487 ( 3.396 -3.013 -11.934) 12.768 4.646 ( -12.036 -6.565 7.110) 15.444 4.833 ( 15.762 -0.646 -7.963) 17.671 5.284 ( -5.307 6.586 4.930) 9.790 5.394 ( 4.587 7.166 -3.520) 9.208 5.483 ( -1.344 -5.992 1.039) 6.228 5.585 ( -2.643 -5.275 -7.813) 9.791 5.947 ( 4.725 -14.177 6.900) 16.460 6.030 ( 6.490 -3.966 2.238) 7.928 6.458 ( 2.483 -8.566 -1.521) 9.048 6.506 ( 2.798 -1.721 -4.409) 5.498 6.710 ( -3.896 2.564 3.494) 5.828 6.781 ( 2.321 3.931 0.484) 4.591 6.860 ( -0.554 3.488 2.931) 4.590 7.025 ( 1.851 -6.006 -5.154) 8.128 7.340 ( -3.754 3.011 8.395) 9.677 7.498 ( -1.159 0.340 -2.853) 3.098 7.545 ( -0.969 -0.005 -1.149) 1.503 7.562 ( 0.274 5.508 -0.570) 5.544 7.747 ( -2.643 7.454 5.471) 9.616 7.900 ( -3.370 3.764 -5.002) 7.110 7.959 ( 0.958 -3.692 0.826) 3.903 7.981 ( 1.833 -1.692 -0.630) 2.573 8.126 ( -0.822 -0.396 -1.770) 1.992 8.145 ( 1.707 -2.811 -2.731) 4.275 8.727 ( -2.051 5.464 9.315) 10.993 8.932 ( 2.298 -0.620 3.359) 4.116 8.958 ( -5.407 3.864 -6.705) 9.441 9.058 ( -2.968 1.767 1.310) 3.694 9.084 ( 0.087 3.120 -0.713) 3.202 9.094 ( -1.353 3.209 -6.663) 7.518 9.367 ( 0.011 -0.629 5.635) 5.669 9.559 ( -0.559 1.517 -9.921) 10.052 9.953 ( -0.089 -0.178 3.087) 3.093 10.027 ( -0.792 2.331 -1.309) 2.788 10.297 ( -0.432 0.535 2.875) 2.956 10.369 ( -1.033 3.091 -0.993) 3.407 10.447 ( -3.220 4.404 9.685) 11.116 10.490 ( -1.800 3.800 7.023) 8.185 10.892 ( -0.564 -3.299 -5.452) 6.397 10.926 ( 2.778 -1.491 -7.892) 8.498 11.569 ( -2.395 3.675 1.351) 4.590 11.596 ( -2.268 3.381 0.469) 4.098 11.618 ( -2.335 5.478 -0.351) 5.965 11.649 ( -1.106 1.680 -1.985) 2.826 11.828 ( -0.481 -3.180 1.196) 3.432 11.873 ( 1.528 -1.685 -2.052) 3.063 12.115 ( -1.760 5.832 0.403) 6.105 12.149 ( -2.295 4.828 -1.953) 5.691 12.500 ( 3.552 -6.694 6.963) 10.291 12.626 ( 4.869 -8.514 -3.754) 10.502 13.538 ( -5.723 5.228 1.023) 7.819 13.565 ( -2.557 7.731 -1.044) 8.210 13.703 ( 2.780 -0.925 5.786) 6.486 13.845 ( 0.100 -2.957 -5.488) 6.235 14.408 ( 13.863 -25.043 1.887) 28.687 14.460 ( 14.473 -23.936 -2.278) 28.064 16.182 ( -5.259 7.718 0.932) 9.386 16.206 ( -4.595 9.128 -1.035) 10.271 16.378 ( 1.391 -1.362 2.881) 3.477 16.446 ( 1.093 -2.756 -2.534) 3.900 17.500 ( -1.098 0.963 0.937) 1.735 17.525 ( 0.981 -0.261 -1.047) 1.458 18.002 ( -2.490 1.537 3.059) 4.233 18.072 ( 0.007 2.209 -2.313) 3.198 18.247 ( 3.166 -3.581 1.098) 4.905 18.295 ( 1.042 -3.684 -2.488) 4.566 19.696 ( -9.573 18.506 2.490) 20.984 19.760 ( -12.410 19.758 -2.583) 23.474 20.675 ( 7.136 -13.772 6.937) 16.991 20.838 ( 9.013 -14.378 -6.159) 18.053 21.825 ( 0.143 -0.212 2.368) 2.382 21.886 ( -0.605 1.069 -2.514) 2.798 22.770 ( 0.068 -0.126 2.353) 2.357 22.828 ( -0.279 0.494 -2.271) 2.341 ======================= Grid point 136 (35/36) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -5.833 -1.378 9.792) 11.481 2.232 ( -0.262 0.280 -8.606) 8.614 2.499 ( -14.789 1.961 0.966) 14.949 2.627 ( -10.261 -3.705 -2.597) 11.214 2.844 ( -6.760 4.949 4.513) 9.516 2.984 ( -1.673 0.882 -0.017) 1.891 3.166 ( -0.894 -1.807 2.125) 2.929 3.233 ( -1.865 -3.226 -4.356) 5.732 3.391 ( 9.266 3.245 1.536) 9.937 3.540 ( 9.808 -3.247 -2.709) 10.680 3.613 ( 2.318 -0.524 3.573) 4.291 3.716 ( 14.612 -4.645 -0.242) 15.334 4.030 ( -1.154 -8.684 12.524) 15.284 4.133 ( -0.039 8.627 -10.963) 13.950 4.287 ( 4.516 -2.470 9.968) 11.218 4.558 ( 3.425 2.101 -13.312) 13.905 4.649 ( 6.661 13.349 -6.332) 16.207 4.834 ( -1.576 -15.489 5.212) 16.418 5.393 ( 12.040 8.590 -7.254) 16.474 5.414 ( 6.470 -9.313 5.158) 12.458 5.623 ( 6.129 7.142 -1.392) 9.513 5.714 ( 9.147 7.132 2.862) 11.946 5.940 ( 9.680 -8.652 7.625) 15.056 6.174 ( 10.270 3.662 -3.368) 11.411 6.435 ( 3.491 -5.693 -3.901) 7.734 6.522 ( 1.522 -4.781 -4.375) 6.657 6.637 ( -4.664 1.346 1.770) 5.167 6.757 ( -6.796 -0.463 -4.568) 8.202 6.912 ( 5.135 -0.590 7.184) 8.850 7.024 ( 3.922 -3.440 -2.133) 5.636 7.292 ( -3.886 3.212 8.155) 9.587 7.472 ( -2.970 1.516 1.222) 3.551 7.526 ( -1.139 -0.861 -2.682) 3.038 7.612 ( 0.339 3.016 -0.857) 3.154 7.696 ( -4.434 -0.883 0.873) 4.605 7.841 ( -6.971 1.125 -3.620) 7.935 7.927 ( 0.971 -1.790 3.420) 3.980 8.037 ( 2.841 0.141 -0.432) 2.877 8.077 ( -3.578 -0.527 0.170) 3.620 8.208 ( 3.794 1.550 -5.101) 6.544 8.748 ( -1.917 5.287 7.070) 9.034 8.851 ( -4.612 -2.560 3.891) 6.555 8.951 ( -1.446 2.341 -4.690) 5.438 9.013 ( -3.467 1.421 -4.152) 5.593 9.082 ( -2.491 -0.135 0.463) 2.537 9.097 ( -2.932 2.242 -3.410) 5.025 9.336 ( -2.482 -0.692 5.995) 6.525 9.527 ( -4.173 0.247 -8.144) 9.154 9.956 ( 0.453 0.209 2.617) 2.664 10.029 ( -0.888 0.733 -1.257) 1.704 10.251 ( -3.523 0.000 2.616) 4.388 10.357 ( -1.986 -0.018 -3.171) 3.742 10.434 ( -3.980 3.664 10.046) 11.410 10.539 ( 2.295 3.335 7.416) 8.449 10.816 ( -3.504 -1.579 -5.619) 6.807 10.945 ( 0.732 -2.422 -6.826) 7.280 11.511 ( -4.580 0.935 0.821) 4.746 11.543 ( -5.037 1.325 -1.598) 5.448 11.620 ( -1.872 2.102 1.666) 3.271 11.644 ( -4.803 1.726 -0.435) 5.122 11.761 ( -6.085 -0.584 0.411) 6.127 11.840 ( 0.163 -0.846 -3.783) 3.880 12.182 ( 4.003 2.379 3.389) 5.760 12.269 ( 7.168 7.010 -3.664) 10.674 12.495 ( 2.399 -4.723 7.035) 8.807 12.628 ( 3.901 -7.002 -3.954) 8.937 13.411 ( -5.254 -0.449 0.714) 5.321 13.457 ( -6.347 -1.744 -0.678) 6.617 13.954 ( 13.502 10.182 5.820) 17.885 14.097 ( 15.898 11.733 -5.665) 20.555 14.461 ( 17.123 -18.829 1.499) 25.494 14.528 ( 17.450 -18.976 -1.820) 25.843 16.141 ( -7.794 6.524 0.908) 10.204 16.198 ( -6.402 7.076 -0.730) 9.571 16.353 ( -1.287 -3.095 2.406) 4.126 16.388 ( -3.186 -3.758 -2.531) 5.539 17.513 ( 1.487 1.455 1.556) 2.598 17.571 ( 4.191 -0.430 -1.528) 4.481 17.961 ( -2.693 1.222 1.409) 3.276 18.029 ( -3.956 -1.837 -1.277) 4.545 18.270 ( 2.349 -2.310 1.901) 3.804 18.307 ( 1.355 -0.381 -2.317) 2.711 19.492 ( -22.956 5.144 1.325) 23.563 19.526 ( -24.915 5.710 -1.558) 25.608 20.808 ( 13.465 -2.770 7.638) 15.726 21.013 ( 16.800 -3.858 -7.260) 18.704 21.849 ( 2.468 0.361 1.719) 3.029 21.890 ( 0.554 0.742 -1.654) 1.895 22.771 ( 0.140 -0.057 2.247) 2.252 22.827 ( -0.188 0.271 -2.228) 2.252 ======================= Grid point 144 (36/36) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 0.592 0.748 7.155) 7.218 2.214 ( -0.574 -0.597 -6.291) 6.346 2.761 ( 3.119 7.182 1.280) 7.934 2.785 ( 6.097 9.737 -0.370) 11.494 2.891 ( 0.234 -2.484 3.849) 4.587 2.976 ( -2.550 -3.209 -2.594) 4.850 3.153 ( -2.414 -6.821 -0.213) 7.239 3.160 ( -3.698 -3.558 -0.484) 5.154 3.303 ( 0.872 4.113 3.587) 5.526 3.398 ( 3.576 1.547 -4.425) 5.896 3.516 ( -4.243 -5.707 2.737) 7.620 3.577 ( -3.531 -6.273 -1.668) 7.389 4.035 ( 1.166 8.343 9.544) 12.730 4.180 ( -2.948 -4.519 10.317) 11.642 4.292 ( 7.907 2.696 -11.046) 13.849 4.444 ( -6.005 -3.552 -10.118) 12.290 4.633 ( 0.187 -9.094 1.755) 9.264 4.688 ( -4.468 -1.755 -2.867) 5.591 5.342 ( 1.543 10.444 3.856) 11.239 5.456 ( 5.884 9.840 -4.760) 12.414 5.586 ( -8.460 -3.108 3.244) 9.579 5.618 ( 1.282 -9.421 4.034) 10.328 5.720 ( 2.370 -11.066 -0.064) 11.317 5.899 ( -12.342 -11.607 -10.862) 20.125 6.332 ( -0.738 -2.929 6.282) 6.970 6.482 ( -0.542 -0.196 -5.462) 5.493 6.748 ( 2.624 2.112 6.672) 7.474 6.784 ( -2.218 0.046 8.543) 8.826 6.916 ( 2.073 4.458 -5.450) 7.340 6.988 ( -0.172 -1.613 -5.888) 6.108 7.413 ( 3.690 4.728 5.334) 8.026 7.504 ( 0.007 -0.649 2.055) 2.155 7.545 ( 1.138 1.081 -2.794) 3.204 7.577 ( -2.099 0.372 -1.587) 2.657 7.868 ( 4.662 7.587 2.377) 9.217 7.878 ( 0.383 -0.060 2.419) 2.450 7.957 ( -0.107 -2.098 -1.322) 2.482 8.002 ( 1.150 4.758 -4.778) 6.841 8.090 ( -4.121 -6.952 -0.299) 8.087 8.110 ( -0.443 -2.079 -2.151) 3.024 8.821 ( -0.065 3.037 8.903) 9.407 8.868 ( 1.707 0.582 8.169) 8.366 9.056 ( 4.509 2.078 -8.648) 9.972 9.067 ( 0.301 2.407 -2.192) 3.270 9.096 ( -1.731 0.966 -3.077) 3.660 9.127 ( -0.002 -0.574 -4.237) 4.275 9.359 ( 0.319 0.058 6.065) 6.074 9.571 ( 0.310 0.926 -11.640) 11.680 9.952 ( -0.051 -0.221 4.298) 4.304 10.053 ( 0.493 1.182 -1.988) 2.365 10.302 ( 1.029 1.687 4.048) 4.505 10.404 ( 1.012 2.126 -2.278) 3.276 10.523 ( 2.229 1.079 13.087) 13.319 10.529 ( -1.099 0.817 12.896) 12.969 10.852 ( 1.273 0.788 -10.482) 10.589 10.894 ( -1.774 -2.005 -11.949) 12.245 11.612 ( 3.082 4.298 1.286) 5.443 11.634 ( 1.249 4.655 0.739) 4.876 11.664 ( 1.558 1.974 0.211) 2.523 11.715 ( 0.663 -0.180 -2.232) 2.335 11.789 ( -1.663 -4.509 0.954) 4.899 11.813 ( -0.907 -0.051 -0.887) 1.269 12.217 ( 2.554 5.775 2.171) 6.678 12.270 ( 1.905 3.405 -2.039) 4.402 12.392 ( -2.861 -5.587 4.031) 7.460 12.474 ( -4.119 -7.221 -2.778) 8.765 13.583 ( 7.717 11.219 2.459) 13.837 13.632 ( 6.716 13.499 -1.482) 15.150 13.824 ( -5.231 -6.005 5.261) 9.545 13.971 ( -2.962 -9.389 -6.347) 11.714 14.018 ( -6.989 -17.180 1.382) 18.599 14.052 ( -12.006 -14.290 -1.237) 18.705 16.283 ( 2.485 3.119 1.654) 4.317 16.322 ( 1.423 3.596 -1.303) 4.081 16.343 ( -0.475 0.062 1.828) 1.889 16.391 ( 0.032 -0.777 -1.869) 2.025 17.516 ( 0.147 -0.086 0.191) 0.256 17.520 ( -0.663 -0.692 -0.084) 0.962 18.044 ( 2.956 3.729 2.646) 5.444 18.101 ( 1.671 4.045 -0.875) 4.464 18.186 ( -2.374 -3.065 0.471) 3.906 18.247 ( -2.039 -4.467 -3.369) 5.955 19.946 ( 11.496 20.808 3.849) 24.082 20.039 ( 13.411 22.427 -3.580) 26.375 20.475 ( -9.931 -17.979 6.109) 21.428 20.619 ( -11.628 -19.453 -5.494) 23.320 21.824 ( -0.315 -0.539 2.881) 2.947 21.898 ( 0.228 0.400 -3.100) 3.134 22.769 ( -0.033 -0.062 2.691) 2.692 22.834 ( 0.136 0.241 -2.508) 2.523 =================== 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 3/27000 10.0 2558.945 2558.945 1792.796 -0.000 -0.000 -0.000 3/27000 20.0 538.537 538.537 603.479 -0.000 -0.000 -0.000 3/27000 30.0 223.316 223.316 246.405 -0.000 0.000 -0.000 3/27000 40.0 118.473 118.473 125.304 -0.000 0.000 -0.000 3/27000 50.0 72.540 72.540 74.109 -0.000 0.000 -0.000 3/27000 60.0 49.026 49.026 48.875 -0.000 0.000 -0.000 3/27000 70.0 35.624 35.624 34.931 -0.000 0.000 -0.000 3/27000 80.0 27.337 27.337 26.515 -0.000 0.000 -0.000 3/27000 90.0 21.875 21.875 21.067 -0.000 0.000 -0.000 3/27000 100.0 18.084 18.084 17.336 -0.000 0.000 -0.000 3/27000 110.0 15.339 15.339 14.660 -0.000 0.000 -0.000 3/27000 120.0 13.281 13.281 12.667 -0.000 0.000 -0.000 3/27000 130.0 11.693 11.693 11.136 -0.000 0.000 -0.000 3/27000 140.0 10.437 10.437 9.928 -0.000 0.000 -0.000 3/27000 150.0 9.423 9.423 8.955 -0.000 0.000 -0.000 3/27000 160.0 8.589 8.589 8.155 -0.000 0.000 -0.000 3/27000 170.0 7.892 7.892 7.487 -0.000 0.000 -0.000 3/27000 180.0 7.302 7.302 6.921 -0.000 0.000 -0.000 3/27000 190.0 6.797 6.797 6.436 -0.000 0.000 -0.000 3/27000 200.0 6.359 6.359 6.017 -0.000 0.000 -0.000 3/27000 210.0 5.977 5.977 5.650 -0.000 0.000 -0.000 3/27000 220.0 5.640 5.640 5.326 -0.000 0.000 -0.000 3/27000 230.0 5.340 5.340 5.039 -0.000 0.000 -0.000 3/27000 240.0 5.072 5.072 4.782 -0.000 0.000 -0.000 3/27000 250.0 4.831 4.831 4.551 -0.000 0.000 -0.000 3/27000 260.0 4.613 4.613 4.342 -0.000 0.000 -0.000 3/27000 270.0 4.415 4.415 4.152 -0.000 0.000 -0.000 3/27000 280.0 4.233 4.233 3.979 -0.000 0.000 -0.000 3/27000 290.0 4.067 4.067 3.820 -0.000 0.000 -0.000 3/27000 300.0 3.914 3.914 3.673 -0.000 0.000 -0.000 3/27000 310.0 3.773 3.773 3.538 -0.000 0.000 -0.000 3/27000 320.0 3.642 3.642 3.413 -0.000 0.000 -0.000 3/27000 330.0 3.520 3.520 3.297 -0.000 0.000 -0.000 3/27000 340.0 3.406 3.406 3.188 -0.000 0.000 -0.000 3/27000 350.0 3.300 3.300 3.087 -0.000 0.000 -0.000 3/27000 360.0 3.200 3.200 2.993 -0.000 0.000 -0.000 3/27000 370.0 3.107 3.107 2.904 -0.000 0.000 -0.000 3/27000 380.0 3.019 3.019 2.820 -0.000 0.000 -0.000 3/27000 390.0 2.936 2.936 2.741 -0.000 0.000 -0.000 3/27000 400.0 2.857 2.857 2.667 -0.000 0.000 -0.000 3/27000 410.0 2.783 2.783 2.596 -0.000 0.000 -0.000 3/27000 420.0 2.713 2.713 2.530 -0.000 0.000 -0.000 3/27000 430.0 2.646 2.646 2.467 -0.000 0.000 -0.000 3/27000 440.0 2.582 2.582 2.407 -0.000 0.000 -0.000 3/27000 450.0 2.522 2.522 2.350 -0.000 0.000 -0.000 3/27000 460.0 2.464 2.464 2.295 -0.000 0.000 -0.000 3/27000 470.0 2.409 2.409 2.243 -0.000 0.000 -0.000 3/27000 480.0 2.357 2.357 2.194 -0.000 0.000 -0.000 3/27000 490.0 2.307 2.307 2.147 -0.000 0.000 -0.000 3/27000 500.0 2.259 2.259 2.101 -0.000 0.000 -0.000 3/27000 510.0 2.213 2.213 2.058 -0.000 0.000 -0.000 3/27000 520.0 2.168 2.168 2.016 -0.000 0.000 -0.000 3/27000 530.0 2.126 2.126 1.976 -0.000 0.000 -0.000 3/27000 540.0 2.085 2.085 1.938 -0.000 0.000 -0.000 3/27000 550.0 2.046 2.046 1.901 -0.000 0.000 -0.000 3/27000 560.0 2.008 2.008 1.866 -0.000 0.000 -0.000 3/27000 570.0 1.972 1.972 1.832 -0.000 0.000 -0.000 3/27000 580.0 1.937 1.937 1.799 -0.000 0.000 -0.000 3/27000 590.0 1.903 1.903 1.767 -0.000 0.000 -0.000 3/27000 600.0 1.871 1.871 1.737 -0.000 0.000 -0.000 3/27000 610.0 1.839 1.839 1.707 -0.000 0.000 -0.000 3/27000 620.0 1.809 1.809 1.679 -0.000 0.000 -0.000 3/27000 630.0 1.779 1.779 1.651 -0.000 0.000 -0.000 3/27000 640.0 1.751 1.751 1.624 -0.000 0.000 -0.000 3/27000 650.0 1.723 1.723 1.599 -0.000 0.000 -0.000 3/27000 660.0 1.697 1.697 1.574 -0.000 0.000 -0.000 3/27000 670.0 1.671 1.671 1.550 -0.000 0.000 -0.000 3/27000 680.0 1.646 1.646 1.526 -0.000 0.000 -0.000 3/27000 690.0 1.621 1.621 1.503 -0.000 0.000 -0.000 3/27000 700.0 1.598 1.598 1.481 -0.000 0.000 -0.000 3/27000 710.0 1.575 1.575 1.460 -0.000 0.000 -0.000 3/27000 720.0 1.552 1.552 1.439 -0.000 0.000 -0.000 3/27000 730.0 1.531 1.531 1.419 -0.000 0.000 -0.000 3/27000 740.0 1.510 1.510 1.399 -0.000 0.000 -0.000 3/27000 750.0 1.489 1.489 1.380 -0.000 0.000 -0.000 3/27000 760.0 1.469 1.469 1.362 -0.000 0.000 -0.000 3/27000 770.0 1.450 1.450 1.343 -0.000 0.000 -0.000 3/27000 780.0 1.431 1.431 1.326 -0.000 0.000 -0.000 3/27000 790.0 1.413 1.413 1.309 -0.000 0.000 -0.000 3/27000 800.0 1.395 1.395 1.292 -0.000 0.000 -0.000 3/27000 810.0 1.377 1.377 1.276 -0.000 0.000 -0.000 3/27000 820.0 1.360 1.360 1.260 -0.000 0.000 -0.000 3/27000 830.0 1.344 1.344 1.244 -0.000 0.000 -0.000 3/27000 840.0 1.327 1.327 1.229 -0.000 0.000 -0.000 3/27000 850.0 1.312 1.312 1.215 -0.000 0.000 -0.000 3/27000 860.0 1.296 1.296 1.200 -0.000 0.000 -0.000 3/27000 870.0 1.281 1.281 1.186 -0.000 0.000 -0.000 3/27000 880.0 1.266 1.266 1.172 -0.000 0.000 -0.000 3/27000 890.0 1.252 1.252 1.159 -0.000 0.000 -0.000 3/27000 900.0 1.238 1.238 1.146 -0.000 0.000 -0.000 3/27000 910.0 1.224 1.224 1.133 -0.000 0.000 -0.000 3/27000 920.0 1.211 1.211 1.121 -0.000 0.000 -0.000 3/27000 930.0 1.198 1.198 1.108 -0.000 0.000 -0.000 3/27000 940.0 1.185 1.185 1.096 -0.000 0.000 -0.000 3/27000 950.0 1.172 1.172 1.085 -0.000 0.000 -0.000 3/27000 960.0 1.160 1.160 1.073 -0.000 0.000 -0.000 3/27000 970.0 1.148 1.148 1.062 -0.000 0.000 -0.000 3/27000 980.0 1.136 1.136 1.051 -0.000 0.000 -0.000 3/27000 990.0 1.124 1.124 1.040 -0.000 0.000 -0.000 3/27000 1000.0 1.113 1.113 1.030 -0.000 0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:34:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|