----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:21:49]------------------------- 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: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.848360101264700 0.000000000000000 0.000000000000000 b -2.924180050632350 5.064828418174562 0.000000000000000 c 0.000000000000000 0.000000000000000 14.250800430000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 *3 Mg 0.33333333333333 0.66666666666667 0.84730346607472 24.305 4 Mg 0.66666666666667 0.33333333333333 0.34730346607472 24.305 5 Mg 0.66666666666667 0.33333333333333 0.15269653392528 24.305 6 Mg 0.33333333333333 0.66666666666667 0.65269653392528 24.305 *7 F 0.52004781004758 0.04009562009517 0.25000000000000 18.998 8 F 0.47995218995242 0.52004781004758 0.75000000000000 18.998 9 F 0.04009562009517 0.52004781004758 0.75000000000000 18.998 10 F 0.95990437990483 0.47995218995242 0.25000000000000 18.998 11 F 0.52004781004758 0.47995218995242 0.25000000000000 18.998 12 F 0.47995218995242 0.95990437990483 0.75000000000000 18.998 *13 F 0.83413886870821 0.66827773741642 0.07967209915035 18.998 14 F 0.16586113129179 0.83413886870821 0.57967209915035 18.998 15 F 0.66827773741642 0.83413886870821 0.57967209915035 18.998 16 F 0.33172226258358 0.16586113129179 0.07967209915035 18.998 17 F 0.83413886870821 0.16586113129179 0.07967209915035 18.998 18 F 0.16586113129179 0.33172226258358 0.92032790084965 18.998 19 F 0.16586113129179 0.83413886870821 0.92032790084965 18.998 20 F 0.16586113129179 0.33172226258358 0.57967209915035 18.998 21 F 0.66827773741642 0.83413886870821 0.92032790084965 18.998 22 F 0.33172226258358 0.16586113129179 0.42032790084965 18.998 23 F 0.83413886870821 0.66827773741642 0.42032790084965 18.998 24 F 0.83413886870821 0.16586113129179 0.42032790084965 18.998 *25 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 26 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 *27 Rb 0.33333333333333 0.66666666666667 0.09782061514995 85.468 28 Rb 0.66666666666667 0.33333333333333 0.59782061514995 85.468 29 Rb 0.66666666666667 0.33333333333333 0.90217938485005 85.468 30 Rb 0.33333333333333 0.66666666666667 0.40217938485005 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.848360101264700 0.000000000000000 0.000000000000000 b -2.924180050632350 5.064828418174562 0.000000000000000 c 0.000000000000000 0.000000000000000 14.250800430000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 2 *3 Mg 0.33333333333333 0.66666666666667 0.84730346607472 24.305 > 3 4 Mg 0.66666666666667 0.33333333333333 0.34730346607472 24.305 > 4 5 Mg 0.66666666666667 0.33333333333333 0.15269653392528 24.305 > 5 6 Mg 0.33333333333333 0.66666666666667 0.65269653392528 24.305 > 6 *7 F 0.52004781004758 0.04009562009517 0.25000000000000 18.998 > 7 8 F 0.47995218995242 0.52004781004758 0.75000000000000 18.998 > 8 9 F 0.04009562009517 0.52004781004758 0.75000000000000 18.998 > 9 10 F 0.95990437990483 0.47995218995242 0.25000000000000 18.998 > 10 11 F 0.52004781004758 0.47995218995242 0.25000000000000 18.998 > 11 12 F 0.47995218995242 0.95990437990483 0.75000000000000 18.998 > 12 *13 F 0.83413886870821 0.66827773741642 0.07967209915035 18.998 > 13 14 F 0.16586113129179 0.83413886870821 0.57967209915035 18.998 > 14 15 F 0.66827773741642 0.83413886870821 0.57967209915035 18.998 > 15 16 F 0.33172226258358 0.16586113129179 0.07967209915035 18.998 > 16 17 F 0.83413886870821 0.16586113129179 0.07967209915035 18.998 > 17 18 F 0.16586113129179 0.33172226258358 0.92032790084965 18.998 > 18 19 F 0.16586113129179 0.83413886870821 0.92032790084965 18.998 > 19 20 F 0.16586113129179 0.33172226258358 0.57967209915035 18.998 > 20 21 F 0.66827773741642 0.83413886870821 0.92032790084965 18.998 > 21 22 F 0.33172226258358 0.16586113129179 0.42032790084965 18.998 > 22 23 F 0.83413886870821 0.66827773741642 0.42032790084965 18.998 > 23 24 F 0.83413886870821 0.16586113129179 0.42032790084965 18.998 > 24 *25 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 25 26 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 26 *27 Rb 0.33333333333333 0.66666666666667 0.09782061514995 85.468 > 27 28 Rb 0.66666666666667 0.33333333333333 0.59782061514995 85.468 > 28 29 Rb 0.66666666666667 0.33333333333333 0.90217938485005 85.468 > 29 30 Rb 0.33333333333333 0.66666666666667 0.40217938485005 85.468 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.696720202529400 0.000000000000000 0.000000000000000 b -5.848360101264700 10.129656836349124 0.000000000000000 c 0.000000000000000 0.000000000000000 14.250800430000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 2 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 2 *9 Mg 0.16666666666667 0.33333333333333 0.84730346607472 24.305 > 3 10 Mg 0.66666666666667 0.33333333333333 0.84730346607472 24.305 > 3 11 Mg 0.16666666666667 0.83333333333333 0.84730346607472 24.305 > 3 12 Mg 0.66666666666667 0.83333333333333 0.84730346607472 24.305 > 3 13 Mg 0.33333333333333 0.16666666666667 0.34730346607472 24.305 > 4 14 Mg 0.83333333333333 0.16666666666667 0.34730346607472 24.305 > 4 15 Mg 0.33333333333333 0.66666666666667 0.34730346607472 24.305 > 4 16 Mg 0.83333333333333 0.66666666666667 0.34730346607472 24.305 > 4 17 Mg 0.33333333333333 0.16666666666667 0.15269653392528 24.305 > 5 18 Mg 0.83333333333333 0.16666666666667 0.15269653392528 24.305 > 5 19 Mg 0.33333333333333 0.66666666666667 0.15269653392528 24.305 > 5 20 Mg 0.83333333333333 0.66666666666667 0.15269653392528 24.305 > 5 21 Mg 0.16666666666667 0.33333333333333 0.65269653392528 24.305 > 6 22 Mg 0.66666666666667 0.33333333333333 0.65269653392528 24.305 > 6 23 Mg 0.16666666666667 0.83333333333333 0.65269653392528 24.305 > 6 24 Mg 0.66666666666667 0.83333333333333 0.65269653392528 24.305 > 6 *25 F 0.26002390502379 0.02004781004758 0.25000000000000 18.998 > 7 26 F 0.76002390502379 0.02004781004758 0.25000000000000 18.998 > 7 27 F 0.26002390502379 0.52004781004758 0.25000000000000 18.998 > 7 28 F 0.76002390502379 0.52004781004758 0.25000000000000 18.998 > 7 29 F 0.23997609497621 0.26002390502379 0.75000000000000 18.998 > 8 30 F 0.73997609497621 0.26002390502379 0.75000000000000 18.998 > 8 31 F 0.23997609497621 0.76002390502379 0.75000000000000 18.998 > 8 32 F 0.73997609497621 0.76002390502379 0.75000000000000 18.998 > 8 33 F 0.02004781004758 0.26002390502379 0.75000000000000 18.998 > 9 34 F 0.52004781004758 0.26002390502379 0.75000000000000 18.998 > 9 35 F 0.02004781004758 0.76002390502379 0.75000000000000 18.998 > 9 36 F 0.52004781004758 0.76002390502379 0.75000000000000 18.998 > 9 37 F 0.47995218995242 0.23997609497621 0.25000000000000 18.998 > 10 38 F 0.97995218995242 0.23997609497621 0.25000000000000 18.998 > 10 39 F 0.47995218995242 0.73997609497621 0.25000000000000 18.998 > 10 40 F 0.97995218995242 0.73997609497621 0.25000000000000 18.998 > 10 41 F 0.26002390502379 0.23997609497621 0.25000000000000 18.998 > 11 42 F 0.76002390502379 0.23997609497621 0.25000000000000 18.998 > 11 43 F 0.26002390502379 0.73997609497621 0.25000000000000 18.998 > 11 44 F 0.76002390502379 0.73997609497621 0.25000000000000 18.998 > 11 45 F 0.23997609497621 0.47995218995242 0.75000000000000 18.998 > 12 46 F 0.73997609497621 0.47995218995242 0.75000000000000 18.998 > 12 47 F 0.23997609497621 0.97995218995242 0.75000000000000 18.998 > 12 48 F 0.73997609497621 0.97995218995242 0.75000000000000 18.998 > 12 *49 F 0.41706943435411 0.33413886870821 0.07967209915035 18.998 > 13 50 F 0.91706943435411 0.33413886870821 0.07967209915035 18.998 > 13 51 F 0.41706943435411 0.83413886870821 0.07967209915035 18.998 > 13 52 F 0.91706943435411 0.83413886870821 0.07967209915035 18.998 > 13 53 F 0.08293056564589 0.41706943435411 0.57967209915035 18.998 > 14 54 F 0.58293056564589 0.41706943435411 0.57967209915035 18.998 > 14 55 F 0.08293056564589 0.91706943435411 0.57967209915035 18.998 > 14 56 F 0.58293056564589 0.91706943435411 0.57967209915035 18.998 > 14 57 F 0.33413886870821 0.41706943435411 0.57967209915035 18.998 > 15 58 F 0.83413886870821 0.41706943435411 0.57967209915035 18.998 > 15 59 F 0.33413886870821 0.91706943435411 0.57967209915035 18.998 > 15 60 F 0.83413886870821 0.91706943435411 0.57967209915035 18.998 > 15 61 F 0.16586113129179 0.08293056564589 0.07967209915035 18.998 > 16 62 F 0.66586113129179 0.08293056564589 0.07967209915035 18.998 > 16 63 F 0.16586113129179 0.58293056564589 0.07967209915035 18.998 > 16 64 F 0.66586113129179 0.58293056564589 0.07967209915035 18.998 > 16 65 F 0.41706943435411 0.08293056564589 0.07967209915035 18.998 > 17 66 F 0.91706943435411 0.08293056564589 0.07967209915035 18.998 > 17 67 F 0.41706943435411 0.58293056564589 0.07967209915035 18.998 > 17 68 F 0.91706943435411 0.58293056564589 0.07967209915035 18.998 > 17 69 F 0.08293056564589 0.16586113129179 0.92032790084965 18.998 > 18 70 F 0.58293056564589 0.16586113129179 0.92032790084965 18.998 > 18 71 F 0.08293056564589 0.66586113129179 0.92032790084965 18.998 > 18 72 F 0.58293056564589 0.66586113129179 0.92032790084965 18.998 > 18 73 F 0.08293056564589 0.41706943435411 0.92032790084965 18.998 > 19 74 F 0.58293056564589 0.41706943435411 0.92032790084965 18.998 > 19 75 F 0.08293056564589 0.91706943435411 0.92032790084965 18.998 > 19 76 F 0.58293056564589 0.91706943435411 0.92032790084965 18.998 > 19 77 F 0.08293056564589 0.16586113129179 0.57967209915035 18.998 > 20 78 F 0.58293056564589 0.16586113129179 0.57967209915035 18.998 > 20 79 F 0.08293056564589 0.66586113129179 0.57967209915035 18.998 > 20 80 F 0.58293056564589 0.66586113129179 0.57967209915035 18.998 > 20 81 F 0.33413886870821 0.41706943435411 0.92032790084965 18.998 > 21 82 F 0.83413886870821 0.41706943435411 0.92032790084965 18.998 > 21 83 F 0.33413886870821 0.91706943435411 0.92032790084965 18.998 > 21 84 F 0.83413886870821 0.91706943435411 0.92032790084965 18.998 > 21 85 F 0.16586113129179 0.08293056564589 0.42032790084965 18.998 > 22 86 F 0.66586113129179 0.08293056564589 0.42032790084965 18.998 > 22 87 F 0.16586113129179 0.58293056564589 0.42032790084965 18.998 > 22 88 F 0.66586113129179 0.58293056564589 0.42032790084965 18.998 > 22 89 F 0.41706943435411 0.33413886870821 0.42032790084965 18.998 > 23 90 F 0.91706943435411 0.33413886870821 0.42032790084965 18.998 > 23 91 F 0.41706943435411 0.83413886870821 0.42032790084965 18.998 > 23 92 F 0.91706943435411 0.83413886870821 0.42032790084965 18.998 > 23 93 F 0.41706943435411 0.08293056564589 0.42032790084965 18.998 > 24 94 F 0.91706943435411 0.08293056564589 0.42032790084965 18.998 > 24 95 F 0.41706943435411 0.58293056564589 0.42032790084965 18.998 > 24 96 F 0.91706943435411 0.58293056564589 0.42032790084965 18.998 > 24 *97 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 25 98 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 25 99 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 25 100 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 25 101 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 26 102 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 26 103 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 26 104 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 26 *105 Rb 0.16666666666667 0.33333333333333 0.09782061514995 85.468 > 27 106 Rb 0.66666666666667 0.33333333333333 0.09782061514995 85.468 > 27 107 Rb 0.16666666666667 0.83333333333333 0.09782061514995 85.468 > 27 108 Rb 0.66666666666667 0.83333333333333 0.09782061514995 85.468 > 27 109 Rb 0.33333333333333 0.16666666666667 0.59782061514995 85.468 > 28 110 Rb 0.83333333333333 0.16666666666667 0.59782061514995 85.468 > 28 111 Rb 0.33333333333333 0.66666666666667 0.59782061514995 85.468 > 28 112 Rb 0.83333333333333 0.66666666666667 0.59782061514995 85.468 > 28 113 Rb 0.33333333333333 0.16666666666667 0.90217938485005 85.468 > 29 114 Rb 0.83333333333333 0.16666666666667 0.90217938485005 85.468 > 29 115 Rb 0.33333333333333 0.66666666666667 0.90217938485005 85.468 > 29 116 Rb 0.83333333333333 0.66666666666667 0.90217938485005 85.468 > 29 117 Rb 0.16666666666667 0.33333333333333 0.40217938485005 85.468 > 30 118 Rb 0.66666666666667 0.33333333333333 0.40217938485005 85.468 > 30 119 Rb 0.16666666666667 0.83333333333333 0.40217938485005 85.468 > 30 120 Rb 0.66666666666667 0.83333333333333 0.40217938485005 85.468 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1972982 -0.0000000 0.0000000 0.0000000 2.1972982 0.0000000 0.0000000 0.0000000 2.1897805 -------------------------- Born effective charges -------------------------- 1 Mg 2.0604690 -0.0000000 0.0000000 -0.0000000 2.0604690 -0.0000000 0.0000000 0.0000000 2.0733307 2 Mg 2.0604690 -0.0000000 0.0000000 -0.0000000 2.0604690 -0.0000000 0.0000000 0.0000000 2.0733307 3 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 4 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 5 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 6 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 7 F -1.0065935 0.0000000 0.0000000 -0.0000000 -1.1207238 -0.0000000 0.0000000 0.0000000 -1.1256074 8 F -1.0921912 0.0494199 0.0000000 0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 9 F -1.0921912 -0.0494199 0.0000000 -0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 10 F -1.0921912 -0.0494199 0.0000000 -0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 11 F -1.0921912 0.0494199 0.0000000 0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 12 F -1.0065935 0.0000000 0.0000000 -0.0000000 -1.1207238 -0.0000000 0.0000000 0.0000000 -1.1256074 13 F -1.0056607 0.0000000 -0.0000000 0.0000000 -1.1917451 0.1307882 0.0000000 0.1399495 -1.0731209 14 F -1.1452240 0.0805769 -0.1132659 0.0805769 -1.0521818 0.0653941 -0.1211999 0.0699748 -1.0731209 15 F -1.1452240 -0.0805769 0.1132659 -0.0805769 -1.0521818 0.0653941 0.1211999 0.0699748 -1.0731209 16 F -1.1452240 -0.0805769 -0.1132659 -0.0805769 -1.0521818 -0.0653941 -0.1211999 -0.0699748 -1.0731209 17 F -1.1452240 0.0805769 0.1132659 0.0805769 -1.0521818 -0.0653941 0.1211999 -0.0699748 -1.0731209 18 F -1.0056607 0.0000000 -0.0000000 0.0000000 -1.1917451 0.1307882 0.0000000 0.1399495 -1.0731209 19 F -1.1452240 0.0805769 0.1132659 0.0805769 -1.0521818 -0.0653941 0.1211999 -0.0699748 -1.0731209 20 F -1.0056607 0.0000000 0.0000000 0.0000000 -1.1917451 -0.1307882 -0.0000000 -0.1399495 -1.0731209 21 F -1.1452240 -0.0805769 -0.1132659 -0.0805769 -1.0521818 -0.0653941 -0.1211999 -0.0699748 -1.0731209 22 F -1.1452240 -0.0805769 0.1132659 -0.0805769 -1.0521818 0.0653941 0.1211999 0.0699748 -1.0731209 23 F -1.0056607 0.0000000 0.0000000 0.0000000 -1.1917451 -0.1307882 -0.0000000 -0.1399495 -1.0731209 24 F -1.1452240 0.0805769 -0.1132659 0.0805769 -1.0521818 0.0653941 -0.1211999 0.0699748 -1.0731209 25 Rb 1.2653695 -0.0000000 0.0000000 -0.0000000 1.2653695 -0.0000000 0.0000000 0.0000000 1.2009886 26 Rb 1.2653695 -0.0000000 0.0000000 -0.0000000 1.2653695 -0.0000000 0.0000000 0.0000000 1.2009886 27 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 28 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 29 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 30 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 ---------------------------------------------------------------------------- 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: 802 Number of blocks in projector: 508 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: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 0.780 Solver_block: 160 / 160 - Time: 0.497 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.296 --------------------------------- 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: 802 Number of blocks in projector: 508 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: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), 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 2026-01-08 10:21:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:21:58]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.848360101264700 0.000000000000000 0.000000000000000 b -2.924180050632350 5.064828418174562 0.000000000000000 c 0.000000000000000 0.000000000000000 14.250800430000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 3 Mg 0.33333333333333 0.66666666666667 0.84730346607472 24.305 4 Mg 0.66666666666667 0.33333333333333 0.34730346607472 24.305 5 Mg 0.66666666666667 0.33333333333333 0.15269653392528 24.305 6 Mg 0.33333333333333 0.66666666666667 0.65269653392528 24.305 7 F 0.52004781004758 0.04009562009517 0.25000000000000 18.998 8 F 0.47995218995242 0.52004781004758 0.75000000000000 18.998 9 F 0.04009562009517 0.52004781004758 0.75000000000000 18.998 10 F 0.95990437990483 0.47995218995242 0.25000000000000 18.998 11 F 0.52004781004758 0.47995218995242 0.25000000000000 18.998 12 F 0.47995218995242 0.95990437990483 0.75000000000000 18.998 13 F 0.83413886870821 0.66827773741642 0.07967209915035 18.998 14 F 0.16586113129179 0.83413886870821 0.57967209915035 18.998 15 F 0.66827773741642 0.83413886870821 0.57967209915035 18.998 16 F 0.33172226258358 0.16586113129179 0.07967209915035 18.998 17 F 0.83413886870821 0.16586113129179 0.07967209915035 18.998 18 F 0.16586113129179 0.33172226258358 0.92032790084965 18.998 19 F 0.16586113129179 0.83413886870821 0.92032790084965 18.998 20 F 0.16586113129179 0.33172226258358 0.57967209915035 18.998 21 F 0.66827773741642 0.83413886870821 0.92032790084965 18.998 22 F 0.33172226258358 0.16586113129179 0.42032790084965 18.998 23 F 0.83413886870821 0.66827773741642 0.42032790084965 18.998 24 F 0.83413886870821 0.16586113129179 0.42032790084965 18.998 25 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 26 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 27 Rb 0.33333333333333 0.66666666666667 0.09782061514995 85.468 28 Rb 0.66666666666667 0.33333333333333 0.59782061514995 85.468 29 Rb 0.66666666666667 0.33333333333333 0.90217938485005 85.468 30 Rb 0.33333333333333 0.66666666666667 0.40217938485005 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.696720202529400 0.000000000000000 0.000000000000000 b -5.848360101264700 10.129656836349124 0.000000000000000 c 0.000000000000000 0.000000000000000 14.250800430000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 5 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 5 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 5 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 5 9 Mg 0.16666666666667 0.33333333333333 0.84730346607472 24.305 > 9 10 Mg 0.66666666666667 0.33333333333333 0.84730346607472 24.305 > 9 11 Mg 0.16666666666667 0.83333333333333 0.84730346607472 24.305 > 9 12 Mg 0.66666666666667 0.83333333333333 0.84730346607472 24.305 > 9 13 Mg 0.33333333333333 0.16666666666667 0.34730346607472 24.305 > 13 14 Mg 0.83333333333333 0.16666666666667 0.34730346607472 24.305 > 13 15 Mg 0.33333333333333 0.66666666666667 0.34730346607472 24.305 > 13 16 Mg 0.83333333333333 0.66666666666667 0.34730346607472 24.305 > 13 17 Mg 0.33333333333333 0.16666666666667 0.15269653392528 24.305 > 17 18 Mg 0.83333333333333 0.16666666666667 0.15269653392528 24.305 > 17 19 Mg 0.33333333333333 0.66666666666667 0.15269653392528 24.305 > 17 20 Mg 0.83333333333333 0.66666666666667 0.15269653392528 24.305 > 17 21 Mg 0.16666666666667 0.33333333333333 0.65269653392528 24.305 > 21 22 Mg 0.66666666666667 0.33333333333333 0.65269653392528 24.305 > 21 23 Mg 0.16666666666667 0.83333333333333 0.65269653392528 24.305 > 21 24 Mg 0.66666666666667 0.83333333333333 0.65269653392528 24.305 > 21 25 F 0.26002390502379 0.02004781004758 0.25000000000000 18.998 > 25 26 F 0.76002390502379 0.02004781004758 0.25000000000000 18.998 > 25 27 F 0.26002390502379 0.52004781004758 0.25000000000000 18.998 > 25 28 F 0.76002390502379 0.52004781004758 0.25000000000000 18.998 > 25 29 F 0.23997609497621 0.26002390502379 0.75000000000000 18.998 > 29 30 F 0.73997609497621 0.26002390502379 0.75000000000000 18.998 > 29 31 F 0.23997609497621 0.76002390502379 0.75000000000000 18.998 > 29 32 F 0.73997609497621 0.76002390502379 0.75000000000000 18.998 > 29 33 F 0.02004781004758 0.26002390502379 0.75000000000000 18.998 > 33 34 F 0.52004781004758 0.26002390502379 0.75000000000000 18.998 > 33 35 F 0.02004781004758 0.76002390502379 0.75000000000000 18.998 > 33 36 F 0.52004781004758 0.76002390502379 0.75000000000000 18.998 > 33 37 F 0.47995218995242 0.23997609497621 0.25000000000000 18.998 > 37 38 F 0.97995218995242 0.23997609497621 0.25000000000000 18.998 > 37 39 F 0.47995218995242 0.73997609497621 0.25000000000000 18.998 > 37 40 F 0.97995218995242 0.73997609497621 0.25000000000000 18.998 > 37 41 F 0.26002390502379 0.23997609497621 0.25000000000000 18.998 > 41 42 F 0.76002390502379 0.23997609497621 0.25000000000000 18.998 > 41 43 F 0.26002390502379 0.73997609497621 0.25000000000000 18.998 > 41 44 F 0.76002390502379 0.73997609497621 0.25000000000000 18.998 > 41 45 F 0.23997609497621 0.47995218995242 0.75000000000000 18.998 > 45 46 F 0.73997609497621 0.47995218995242 0.75000000000000 18.998 > 45 47 F 0.23997609497621 0.97995218995242 0.75000000000000 18.998 > 45 48 F 0.73997609497621 0.97995218995242 0.75000000000000 18.998 > 45 49 F 0.41706943435411 0.33413886870821 0.07967209915035 18.998 > 49 50 F 0.91706943435411 0.33413886870821 0.07967209915035 18.998 > 49 51 F 0.41706943435411 0.83413886870821 0.07967209915035 18.998 > 49 52 F 0.91706943435411 0.83413886870821 0.07967209915035 18.998 > 49 53 F 0.08293056564589 0.41706943435411 0.57967209915035 18.998 > 53 54 F 0.58293056564589 0.41706943435411 0.57967209915035 18.998 > 53 55 F 0.08293056564589 0.91706943435411 0.57967209915035 18.998 > 53 56 F 0.58293056564589 0.91706943435411 0.57967209915035 18.998 > 53 57 F 0.33413886870821 0.41706943435411 0.57967209915035 18.998 > 57 58 F 0.83413886870821 0.41706943435411 0.57967209915035 18.998 > 57 59 F 0.33413886870821 0.91706943435411 0.57967209915035 18.998 > 57 60 F 0.83413886870821 0.91706943435411 0.57967209915035 18.998 > 57 61 F 0.16586113129179 0.08293056564589 0.07967209915035 18.998 > 61 62 F 0.66586113129179 0.08293056564589 0.07967209915035 18.998 > 61 63 F 0.16586113129179 0.58293056564589 0.07967209915035 18.998 > 61 64 F 0.66586113129179 0.58293056564589 0.07967209915035 18.998 > 61 65 F 0.41706943435411 0.08293056564589 0.07967209915035 18.998 > 65 66 F 0.91706943435411 0.08293056564589 0.07967209915035 18.998 > 65 67 F 0.41706943435411 0.58293056564589 0.07967209915035 18.998 > 65 68 F 0.91706943435411 0.58293056564589 0.07967209915035 18.998 > 65 69 F 0.08293056564589 0.16586113129179 0.92032790084965 18.998 > 69 70 F 0.58293056564589 0.16586113129179 0.92032790084965 18.998 > 69 71 F 0.08293056564589 0.66586113129179 0.92032790084965 18.998 > 69 72 F 0.58293056564589 0.66586113129179 0.92032790084965 18.998 > 69 73 F 0.08293056564589 0.41706943435411 0.92032790084965 18.998 > 73 74 F 0.58293056564589 0.41706943435411 0.92032790084965 18.998 > 73 75 F 0.08293056564589 0.91706943435411 0.92032790084965 18.998 > 73 76 F 0.58293056564589 0.91706943435411 0.92032790084965 18.998 > 73 77 F 0.08293056564589 0.16586113129179 0.57967209915035 18.998 > 77 78 F 0.58293056564589 0.16586113129179 0.57967209915035 18.998 > 77 79 F 0.08293056564589 0.66586113129179 0.57967209915035 18.998 > 77 80 F 0.58293056564589 0.66586113129179 0.57967209915035 18.998 > 77 81 F 0.33413886870821 0.41706943435411 0.92032790084965 18.998 > 81 82 F 0.83413886870821 0.41706943435411 0.92032790084965 18.998 > 81 83 F 0.33413886870821 0.91706943435411 0.92032790084965 18.998 > 81 84 F 0.83413886870821 0.91706943435411 0.92032790084965 18.998 > 81 85 F 0.16586113129179 0.08293056564589 0.42032790084965 18.998 > 85 86 F 0.66586113129179 0.08293056564589 0.42032790084965 18.998 > 85 87 F 0.16586113129179 0.58293056564589 0.42032790084965 18.998 > 85 88 F 0.66586113129179 0.58293056564589 0.42032790084965 18.998 > 85 89 F 0.41706943435411 0.33413886870821 0.42032790084965 18.998 > 89 90 F 0.91706943435411 0.33413886870821 0.42032790084965 18.998 > 89 91 F 0.41706943435411 0.83413886870821 0.42032790084965 18.998 > 89 92 F 0.91706943435411 0.83413886870821 0.42032790084965 18.998 > 89 93 F 0.41706943435411 0.08293056564589 0.42032790084965 18.998 > 93 94 F 0.91706943435411 0.08293056564589 0.42032790084965 18.998 > 93 95 F 0.41706943435411 0.58293056564589 0.42032790084965 18.998 > 93 96 F 0.91706943435411 0.58293056564589 0.42032790084965 18.998 > 93 97 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 97 98 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 97 99 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 97 100 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 97 101 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 101 102 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 101 103 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 101 104 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 101 105 Rb 0.16666666666667 0.33333333333333 0.09782061514995 85.468 > 105 106 Rb 0.66666666666667 0.33333333333333 0.09782061514995 85.468 > 105 107 Rb 0.16666666666667 0.83333333333333 0.09782061514995 85.468 > 105 108 Rb 0.66666666666667 0.83333333333333 0.09782061514995 85.468 > 105 109 Rb 0.33333333333333 0.16666666666667 0.59782061514995 85.468 > 109 110 Rb 0.83333333333333 0.16666666666667 0.59782061514995 85.468 > 109 111 Rb 0.33333333333333 0.66666666666667 0.59782061514995 85.468 > 109 112 Rb 0.83333333333333 0.66666666666667 0.59782061514995 85.468 > 109 113 Rb 0.33333333333333 0.16666666666667 0.90217938485005 85.468 > 113 114 Rb 0.83333333333333 0.16666666666667 0.90217938485005 85.468 > 113 115 Rb 0.33333333333333 0.66666666666667 0.90217938485005 85.468 > 113 116 Rb 0.83333333333333 0.66666666666667 0.90217938485005 85.468 > 113 117 Rb 0.16666666666667 0.33333333333333 0.40217938485005 85.468 > 117 118 Rb 0.66666666666667 0.33333333333333 0.40217938485005 85.468 > 117 119 Rb 0.16666666666667 0.83333333333333 0.40217938485005 85.468 > 117 120 Rb 0.66666666666667 0.83333333333333 0.40217938485005 85.468 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1972982 -0.0000000 0.0000000 0.0000000 2.1972982 0.0000000 0.0000000 0.0000000 2.1897805 -------------------------- Born effective charges -------------------------- 1 Mg 2.0604690 -0.0000000 0.0000000 -0.0000000 2.0604690 -0.0000000 0.0000000 0.0000000 2.0733307 2 Mg 2.0604690 -0.0000000 0.0000000 -0.0000000 2.0604690 -0.0000000 0.0000000 0.0000000 2.0733307 3 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 4 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 5 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 6 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 7 F -1.0065935 0.0000000 0.0000000 -0.0000000 -1.1207238 -0.0000000 0.0000000 0.0000000 -1.1256074 8 F -1.0921912 0.0494199 0.0000000 0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 9 F -1.0921912 -0.0494199 0.0000000 -0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 10 F -1.0921912 -0.0494199 0.0000000 -0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 11 F -1.0921912 0.0494199 0.0000000 0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 12 F -1.0065935 0.0000000 0.0000000 -0.0000000 -1.1207238 -0.0000000 0.0000000 0.0000000 -1.1256074 13 F -1.0056607 0.0000000 -0.0000000 0.0000000 -1.1917451 0.1307882 0.0000000 0.1399495 -1.0731209 14 F -1.1452240 0.0805769 -0.1132659 0.0805769 -1.0521818 0.0653941 -0.1211999 0.0699748 -1.0731209 15 F -1.1452240 -0.0805769 0.1132659 -0.0805769 -1.0521818 0.0653941 0.1211999 0.0699748 -1.0731209 16 F -1.1452240 -0.0805769 -0.1132659 -0.0805769 -1.0521818 -0.0653941 -0.1211999 -0.0699748 -1.0731209 17 F -1.1452240 0.0805769 0.1132659 0.0805769 -1.0521818 -0.0653941 0.1211999 -0.0699748 -1.0731209 18 F -1.0056607 0.0000000 -0.0000000 0.0000000 -1.1917451 0.1307882 0.0000000 0.1399495 -1.0731209 19 F -1.1452240 0.0805769 0.1132659 0.0805769 -1.0521818 -0.0653941 0.1211999 -0.0699748 -1.0731209 20 F -1.0056607 0.0000000 0.0000000 0.0000000 -1.1917451 -0.1307882 -0.0000000 -0.1399495 -1.0731209 21 F -1.1452240 -0.0805769 -0.1132659 -0.0805769 -1.0521818 -0.0653941 -0.1211999 -0.0699748 -1.0731209 22 F -1.1452240 -0.0805769 0.1132659 -0.0805769 -1.0521818 0.0653941 0.1211999 0.0699748 -1.0731209 23 F -1.0056607 0.0000000 0.0000000 0.0000000 -1.1917451 -0.1307882 -0.0000000 -0.1399495 -1.0731209 24 F -1.1452240 0.0805769 -0.1132659 0.0805769 -1.0521818 0.0653941 -0.1211999 0.0699748 -1.0731209 25 Rb 1.2653695 -0.0000000 0.0000000 -0.0000000 1.2653695 -0.0000000 0.0000000 0.0000000 1.2009886 26 Rb 1.2653695 -0.0000000 0.0000000 -0.0000000 1.2653695 -0.0000000 0.0000000 0.0000000 1.2009886 27 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 28 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 29 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 30 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:22:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:22:15]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.848360101264700 0.000000000000000 0.000000000000000 b -2.924180050632350 5.064828418174562 0.000000000000000 c 0.000000000000000 0.000000000000000 14.250800430000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 3 Mg 0.33333333333333 0.66666666666667 0.84730346607472 24.305 4 Mg 0.66666666666667 0.33333333333333 0.34730346607472 24.305 5 Mg 0.66666666666667 0.33333333333333 0.15269653392528 24.305 6 Mg 0.33333333333333 0.66666666666667 0.65269653392528 24.305 7 F 0.52004781004758 0.04009562009517 0.25000000000000 18.998 8 F 0.47995218995242 0.52004781004758 0.75000000000000 18.998 9 F 0.04009562009517 0.52004781004758 0.75000000000000 18.998 10 F 0.95990437990483 0.47995218995242 0.25000000000000 18.998 11 F 0.52004781004758 0.47995218995242 0.25000000000000 18.998 12 F 0.47995218995242 0.95990437990483 0.75000000000000 18.998 13 F 0.83413886870821 0.66827773741642 0.07967209915035 18.998 14 F 0.16586113129179 0.83413886870821 0.57967209915035 18.998 15 F 0.66827773741642 0.83413886870821 0.57967209915035 18.998 16 F 0.33172226258358 0.16586113129179 0.07967209915035 18.998 17 F 0.83413886870821 0.16586113129179 0.07967209915035 18.998 18 F 0.16586113129179 0.33172226258358 0.92032790084965 18.998 19 F 0.16586113129179 0.83413886870821 0.92032790084965 18.998 20 F 0.16586113129179 0.33172226258358 0.57967209915035 18.998 21 F 0.66827773741642 0.83413886870821 0.92032790084965 18.998 22 F 0.33172226258358 0.16586113129179 0.42032790084965 18.998 23 F 0.83413886870821 0.66827773741642 0.42032790084965 18.998 24 F 0.83413886870821 0.16586113129179 0.42032790084965 18.998 25 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 26 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 27 Rb 0.33333333333333 0.66666666666667 0.09782061514995 85.468 28 Rb 0.66666666666667 0.33333333333333 0.59782061514995 85.468 29 Rb 0.66666666666667 0.33333333333333 0.90217938485005 85.468 30 Rb 0.33333333333333 0.66666666666667 0.40217938485005 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.696720202529400 0.000000000000000 0.000000000000000 b -5.848360101264700 10.129656836349124 0.000000000000000 c 0.000000000000000 0.000000000000000 14.250800430000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 5 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 5 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 5 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 5 9 Mg 0.16666666666667 0.33333333333333 0.84730346607472 24.305 > 9 10 Mg 0.66666666666667 0.33333333333333 0.84730346607472 24.305 > 9 11 Mg 0.16666666666667 0.83333333333333 0.84730346607472 24.305 > 9 12 Mg 0.66666666666667 0.83333333333333 0.84730346607472 24.305 > 9 13 Mg 0.33333333333333 0.16666666666667 0.34730346607472 24.305 > 13 14 Mg 0.83333333333333 0.16666666666667 0.34730346607472 24.305 > 13 15 Mg 0.33333333333333 0.66666666666667 0.34730346607472 24.305 > 13 16 Mg 0.83333333333333 0.66666666666667 0.34730346607472 24.305 > 13 17 Mg 0.33333333333333 0.16666666666667 0.15269653392528 24.305 > 17 18 Mg 0.83333333333333 0.16666666666667 0.15269653392528 24.305 > 17 19 Mg 0.33333333333333 0.66666666666667 0.15269653392528 24.305 > 17 20 Mg 0.83333333333333 0.66666666666667 0.15269653392528 24.305 > 17 21 Mg 0.16666666666667 0.33333333333333 0.65269653392528 24.305 > 21 22 Mg 0.66666666666667 0.33333333333333 0.65269653392528 24.305 > 21 23 Mg 0.16666666666667 0.83333333333333 0.65269653392528 24.305 > 21 24 Mg 0.66666666666667 0.83333333333333 0.65269653392528 24.305 > 21 25 F 0.26002390502379 0.02004781004758 0.25000000000000 18.998 > 25 26 F 0.76002390502379 0.02004781004758 0.25000000000000 18.998 > 25 27 F 0.26002390502379 0.52004781004758 0.25000000000000 18.998 > 25 28 F 0.76002390502379 0.52004781004758 0.25000000000000 18.998 > 25 29 F 0.23997609497621 0.26002390502379 0.75000000000000 18.998 > 29 30 F 0.73997609497621 0.26002390502379 0.75000000000000 18.998 > 29 31 F 0.23997609497621 0.76002390502379 0.75000000000000 18.998 > 29 32 F 0.73997609497621 0.76002390502379 0.75000000000000 18.998 > 29 33 F 0.02004781004758 0.26002390502379 0.75000000000000 18.998 > 33 34 F 0.52004781004758 0.26002390502379 0.75000000000000 18.998 > 33 35 F 0.02004781004758 0.76002390502379 0.75000000000000 18.998 > 33 36 F 0.52004781004758 0.76002390502379 0.75000000000000 18.998 > 33 37 F 0.47995218995242 0.23997609497621 0.25000000000000 18.998 > 37 38 F 0.97995218995242 0.23997609497621 0.25000000000000 18.998 > 37 39 F 0.47995218995242 0.73997609497621 0.25000000000000 18.998 > 37 40 F 0.97995218995242 0.73997609497621 0.25000000000000 18.998 > 37 41 F 0.26002390502379 0.23997609497621 0.25000000000000 18.998 > 41 42 F 0.76002390502379 0.23997609497621 0.25000000000000 18.998 > 41 43 F 0.26002390502379 0.73997609497621 0.25000000000000 18.998 > 41 44 F 0.76002390502379 0.73997609497621 0.25000000000000 18.998 > 41 45 F 0.23997609497621 0.47995218995242 0.75000000000000 18.998 > 45 46 F 0.73997609497621 0.47995218995242 0.75000000000000 18.998 > 45 47 F 0.23997609497621 0.97995218995242 0.75000000000000 18.998 > 45 48 F 0.73997609497621 0.97995218995242 0.75000000000000 18.998 > 45 49 F 0.41706943435411 0.33413886870821 0.07967209915035 18.998 > 49 50 F 0.91706943435411 0.33413886870821 0.07967209915035 18.998 > 49 51 F 0.41706943435411 0.83413886870821 0.07967209915035 18.998 > 49 52 F 0.91706943435411 0.83413886870821 0.07967209915035 18.998 > 49 53 F 0.08293056564589 0.41706943435411 0.57967209915035 18.998 > 53 54 F 0.58293056564589 0.41706943435411 0.57967209915035 18.998 > 53 55 F 0.08293056564589 0.91706943435411 0.57967209915035 18.998 > 53 56 F 0.58293056564589 0.91706943435411 0.57967209915035 18.998 > 53 57 F 0.33413886870821 0.41706943435411 0.57967209915035 18.998 > 57 58 F 0.83413886870821 0.41706943435411 0.57967209915035 18.998 > 57 59 F 0.33413886870821 0.91706943435411 0.57967209915035 18.998 > 57 60 F 0.83413886870821 0.91706943435411 0.57967209915035 18.998 > 57 61 F 0.16586113129179 0.08293056564589 0.07967209915035 18.998 > 61 62 F 0.66586113129179 0.08293056564589 0.07967209915035 18.998 > 61 63 F 0.16586113129179 0.58293056564589 0.07967209915035 18.998 > 61 64 F 0.66586113129179 0.58293056564589 0.07967209915035 18.998 > 61 65 F 0.41706943435411 0.08293056564589 0.07967209915035 18.998 > 65 66 F 0.91706943435411 0.08293056564589 0.07967209915035 18.998 > 65 67 F 0.41706943435411 0.58293056564589 0.07967209915035 18.998 > 65 68 F 0.91706943435411 0.58293056564589 0.07967209915035 18.998 > 65 69 F 0.08293056564589 0.16586113129179 0.92032790084965 18.998 > 69 70 F 0.58293056564589 0.16586113129179 0.92032790084965 18.998 > 69 71 F 0.08293056564589 0.66586113129179 0.92032790084965 18.998 > 69 72 F 0.58293056564589 0.66586113129179 0.92032790084965 18.998 > 69 73 F 0.08293056564589 0.41706943435411 0.92032790084965 18.998 > 73 74 F 0.58293056564589 0.41706943435411 0.92032790084965 18.998 > 73 75 F 0.08293056564589 0.91706943435411 0.92032790084965 18.998 > 73 76 F 0.58293056564589 0.91706943435411 0.92032790084965 18.998 > 73 77 F 0.08293056564589 0.16586113129179 0.57967209915035 18.998 > 77 78 F 0.58293056564589 0.16586113129179 0.57967209915035 18.998 > 77 79 F 0.08293056564589 0.66586113129179 0.57967209915035 18.998 > 77 80 F 0.58293056564589 0.66586113129179 0.57967209915035 18.998 > 77 81 F 0.33413886870821 0.41706943435411 0.92032790084965 18.998 > 81 82 F 0.83413886870821 0.41706943435411 0.92032790084965 18.998 > 81 83 F 0.33413886870821 0.91706943435411 0.92032790084965 18.998 > 81 84 F 0.83413886870821 0.91706943435411 0.92032790084965 18.998 > 81 85 F 0.16586113129179 0.08293056564589 0.42032790084965 18.998 > 85 86 F 0.66586113129179 0.08293056564589 0.42032790084965 18.998 > 85 87 F 0.16586113129179 0.58293056564589 0.42032790084965 18.998 > 85 88 F 0.66586113129179 0.58293056564589 0.42032790084965 18.998 > 85 89 F 0.41706943435411 0.33413886870821 0.42032790084965 18.998 > 89 90 F 0.91706943435411 0.33413886870821 0.42032790084965 18.998 > 89 91 F 0.41706943435411 0.83413886870821 0.42032790084965 18.998 > 89 92 F 0.91706943435411 0.83413886870821 0.42032790084965 18.998 > 89 93 F 0.41706943435411 0.08293056564589 0.42032790084965 18.998 > 93 94 F 0.91706943435411 0.08293056564589 0.42032790084965 18.998 > 93 95 F 0.41706943435411 0.58293056564589 0.42032790084965 18.998 > 93 96 F 0.91706943435411 0.58293056564589 0.42032790084965 18.998 > 93 97 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 97 98 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 97 99 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 97 100 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 97 101 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 101 102 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 101 103 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 101 104 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 101 105 Rb 0.16666666666667 0.33333333333333 0.09782061514995 85.468 > 105 106 Rb 0.66666666666667 0.33333333333333 0.09782061514995 85.468 > 105 107 Rb 0.16666666666667 0.83333333333333 0.09782061514995 85.468 > 105 108 Rb 0.66666666666667 0.83333333333333 0.09782061514995 85.468 > 105 109 Rb 0.33333333333333 0.16666666666667 0.59782061514995 85.468 > 109 110 Rb 0.83333333333333 0.16666666666667 0.59782061514995 85.468 > 109 111 Rb 0.33333333333333 0.66666666666667 0.59782061514995 85.468 > 109 112 Rb 0.83333333333333 0.66666666666667 0.59782061514995 85.468 > 109 113 Rb 0.33333333333333 0.16666666666667 0.90217938485005 85.468 > 113 114 Rb 0.83333333333333 0.16666666666667 0.90217938485005 85.468 > 113 115 Rb 0.33333333333333 0.66666666666667 0.90217938485005 85.468 > 113 116 Rb 0.83333333333333 0.66666666666667 0.90217938485005 85.468 > 113 117 Rb 0.16666666666667 0.33333333333333 0.40217938485005 85.468 > 117 118 Rb 0.66666666666667 0.33333333333333 0.40217938485005 85.468 > 117 119 Rb 0.16666666666667 0.83333333333333 0.40217938485005 85.468 > 117 120 Rb 0.66666666666667 0.83333333333333 0.40217938485005 85.468 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1972982 -0.0000000 0.0000000 0.0000000 2.1972982 0.0000000 0.0000000 0.0000000 2.1897805 -------------------------- Born effective charges -------------------------- 1 Mg 2.0604690 -0.0000000 0.0000000 -0.0000000 2.0604690 -0.0000000 0.0000000 0.0000000 2.0733307 2 Mg 2.0604690 -0.0000000 0.0000000 -0.0000000 2.0604690 -0.0000000 0.0000000 0.0000000 2.0733307 3 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 4 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 5 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 6 Mg 1.9758467 -0.0000000 0.0000000 -0.0000000 1.9758467 -0.0000000 0.0000000 0.0000000 2.0258290 7 F -1.0065935 0.0000000 0.0000000 -0.0000000 -1.1207238 -0.0000000 0.0000000 0.0000000 -1.1256074 8 F -1.0921912 0.0494199 0.0000000 0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 9 F -1.0921912 -0.0494199 0.0000000 -0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 10 F -1.0921912 -0.0494199 0.0000000 -0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 11 F -1.0921912 0.0494199 0.0000000 0.0494199 -1.0351261 -0.0000000 0.0000000 0.0000000 -1.1256074 12 F -1.0065935 0.0000000 0.0000000 -0.0000000 -1.1207238 -0.0000000 0.0000000 0.0000000 -1.1256074 13 F -1.0056607 0.0000000 -0.0000000 0.0000000 -1.1917451 0.1307882 0.0000000 0.1399495 -1.0731209 14 F -1.1452240 0.0805769 -0.1132659 0.0805769 -1.0521818 0.0653941 -0.1211999 0.0699748 -1.0731209 15 F -1.1452240 -0.0805769 0.1132659 -0.0805769 -1.0521818 0.0653941 0.1211999 0.0699748 -1.0731209 16 F -1.1452240 -0.0805769 -0.1132659 -0.0805769 -1.0521818 -0.0653941 -0.1211999 -0.0699748 -1.0731209 17 F -1.1452240 0.0805769 0.1132659 0.0805769 -1.0521818 -0.0653941 0.1211999 -0.0699748 -1.0731209 18 F -1.0056607 0.0000000 -0.0000000 0.0000000 -1.1917451 0.1307882 0.0000000 0.1399495 -1.0731209 19 F -1.1452240 0.0805769 0.1132659 0.0805769 -1.0521818 -0.0653941 0.1211999 -0.0699748 -1.0731209 20 F -1.0056607 0.0000000 0.0000000 0.0000000 -1.1917451 -0.1307882 -0.0000000 -0.1399495 -1.0731209 21 F -1.1452240 -0.0805769 -0.1132659 -0.0805769 -1.0521818 -0.0653941 -0.1211999 -0.0699748 -1.0731209 22 F -1.1452240 -0.0805769 0.1132659 -0.0805769 -1.0521818 0.0653941 0.1211999 0.0699748 -1.0731209 23 F -1.0056607 0.0000000 0.0000000 0.0000000 -1.1917451 -0.1307882 -0.0000000 -0.1399495 -1.0731209 24 F -1.1452240 0.0805769 -0.1132659 0.0805769 -1.0521818 0.0653941 -0.1211999 0.0699748 -1.0731209 25 Rb 1.2653695 -0.0000000 0.0000000 -0.0000000 1.2653695 -0.0000000 0.0000000 0.0000000 1.2009886 26 Rb 1.2653695 -0.0000000 0.0000000 -0.0000000 1.2653695 -0.0000000 0.0000000 0.0000000 1.2009886 27 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 28 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 29 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 30 Rb 1.2528308 -0.0000000 0.0000000 -0.0000000 1.2528308 -0.0000000 0.0000000 0.0000000 1.2447851 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) 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 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 42 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 1.868 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 0.000) 0.000 7.528 ( 0.000 0.000 0.000) 0.000 7.528 ( 0.000 0.000 0.000) 0.000 7.541 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.804 ( 0.000 0.000 0.000) 0.000 7.804 ( 0.000 0.000 0.000) 0.000 7.934 ( 0.000 0.000 0.000) 0.000 7.934 ( 0.000 0.000 0.000) 0.000 8.048 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.291 ( 0.000 0.000 0.000) 0.000 8.291 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 9.141 ( 0.000 0.000 0.000) 0.000 9.141 ( 0.000 0.000 0.000) 0.000 9.168 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.688 ( 0.000 0.000 0.000) 0.000 9.688 ( 0.000 0.000 0.000) 0.000 10.008 ( 0.000 0.000 0.000) 0.000 10.615 ( 0.000 0.000 0.000) 0.000 10.615 ( 0.000 0.000 0.000) 0.000 10.967 ( 0.000 0.000 0.000) 0.000 11.515 ( 0.000 0.000 0.000) 0.000 11.553 ( 0.000 0.000 0.000) 0.000 11.553 ( 0.000 0.000 0.000) 0.000 11.913 ( 0.000 0.000 0.000) 0.000 11.913 ( 0.000 0.000 0.000) 0.000 12.110 ( 0.000 0.000 0.000) 0.000 12.566 ( 0.000 0.000 0.000) 0.000 12.566 ( 0.000 0.000 0.000) 0.000 12.821 ( 0.000 0.000 0.000) 0.000 12.821 ( 0.000 0.000 0.000) 0.000 13.024 ( 0.000 0.000 0.000) 0.000 13.027 ( 0.000 0.000 0.000) 0.000 13.056 ( 0.000 0.000 0.000) 0.000 13.056 ( 0.000 0.000 0.000) 0.000 13.322 ( 0.000 0.000 0.000) 0.000 13.620 ( 0.000 0.000 0.000) 0.000 15.044 ( 0.000 0.000 0.000) 0.000 15.460 ( 0.000 0.000 0.000) 0.000 15.704 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 25.233 14.568 0.000) 29.136 0.589 ( 25.440 14.688 0.000) 29.375 1.040 ( 44.324 25.590 0.000) 51.181 1.916 ( 4.089 2.361 0.000) 4.721 1.947 ( 6.247 3.607 0.000) 7.213 1.980 ( 6.725 3.883 0.000) 7.766 2.023 ( 9.280 5.358 0.000) 10.715 2.541 ( 0.909 0.525 0.000) 1.049 2.681 ( 0.269 0.155 0.000) 0.310 2.692 ( 2.215 1.279 0.000) 2.558 2.746 ( -3.040 -1.755 0.000) 3.511 2.794 ( 3.008 1.737 0.000) 3.474 2.796 ( 3.894 2.248 0.000) 4.497 2.956 ( -0.525 -0.303 0.000) 0.607 2.998 ( 1.959 1.131 0.000) 2.262 3.068 ( 2.478 1.431 0.000) 2.862 3.096 ( -1.525 -0.880 0.000) 1.761 3.100 ( -1.230 -0.710 0.000) 1.421 3.545 ( -2.009 -1.160 0.000) 2.319 3.607 ( 5.038 2.909 0.000) 5.818 3.689 ( 1.355 0.782 0.000) 1.565 3.789 ( 8.341 4.816 0.000) 9.632 3.898 ( -0.049 -0.028 0.000) 0.056 3.932 ( -1.249 -0.721 0.000) 1.442 3.956 ( 4.922 2.841 0.000) 5.683 4.007 ( -0.218 -0.126 0.000) 0.252 4.059 ( 7.561 4.365 0.000) 8.730 4.160 ( 6.504 3.755 0.000) 7.510 4.310 ( 4.787 2.764 0.000) 5.528 4.610 ( -8.335 -4.812 0.000) 9.624 4.771 ( -0.612 -0.353 0.000) 0.707 4.810 ( 0.368 0.213 0.000) 0.425 4.933 ( 0.087 0.050 0.000) 0.101 5.017 ( 4.048 2.337 0.000) 4.675 5.030 ( 4.064 2.347 0.000) 4.693 5.056 ( -7.145 -4.125 0.000) 8.250 5.511 ( 1.974 1.140 0.000) 2.280 5.592 ( 13.076 7.549 0.000) 15.099 5.740 ( 3.952 2.282 0.000) 4.563 5.833 ( -2.119 -1.224 0.000) 2.447 5.927 ( 5.022 2.899 0.000) 5.798 6.253 ( -1.601 -0.924 0.000) 1.848 6.277 ( -0.643 -0.371 0.000) 0.743 7.001 ( -7.778 -4.491 0.000) 8.981 7.073 ( -1.508 -0.871 0.000) 1.742 7.450 ( -5.655 -3.265 0.000) 6.530 7.490 ( -3.311 -1.912 0.000) 3.824 7.515 ( -2.795 -1.614 0.000) 3.228 7.569 ( 2.649 1.529 0.000) 3.058 7.690 ( -9.610 -5.549 0.000) 11.097 7.755 ( -3.967 -2.290 0.000) 4.580 7.905 ( -4.034 -2.329 0.000) 4.658 7.937 ( 0.136 0.079 0.000) 0.157 8.010 ( 0.942 0.544 0.000) 1.087 8.084 ( 0.962 0.555 0.000) 1.110 8.274 ( 12.397 7.157 0.000) 14.315 8.290 ( -0.064 -0.037 0.000) 0.074 8.364 ( 7.508 4.335 0.000) 8.670 8.641 ( -1.303 -0.752 0.000) 1.505 9.018 ( -12.196 -7.041 0.000) 14.082 9.127 ( -1.193 -0.689 0.000) 1.378 9.322 ( 2.289 1.322 0.000) 2.643 9.345 ( -2.006 -1.158 0.000) 2.316 9.356 ( 14.078 8.128 0.000) 16.256 9.512 ( -7.091 -4.094 0.000) 8.188 9.707 ( 1.380 0.796 0.000) 1.593 9.868 ( -7.483 -4.321 0.000) 8.641 10.117 ( 4.932 2.848 0.000) 5.695 10.518 ( -7.486 -4.322 0.000) 8.644 10.640 ( 2.088 1.206 0.000) 2.411 11.013 ( 3.784 2.184 0.000) 4.369 11.528 ( 1.083 0.625 0.000) 1.250 11.571 ( 1.502 0.867 0.000) 1.735 11.635 ( 6.835 3.946 0.000) 7.893 11.909 ( -0.578 -0.333 0.000) 0.667 11.912 ( -0.054 -0.031 0.000) 0.062 12.107 ( -0.082 -0.047 0.000) 0.094 12.565 ( -0.056 -0.032 0.000) 0.065 12.700 ( -5.787 -3.341 0.000) 6.682 12.737 ( 13.313 7.686 0.000) 15.373 12.819 ( -0.207 -0.119 0.000) 0.239 13.060 ( 0.322 0.186 0.000) 0.372 13.064 ( 3.143 1.814 0.000) 3.629 13.223 ( 11.837 6.834 0.000) 13.669 13.296 ( -2.080 -1.201 0.000) 2.401 13.556 ( -5.439 -3.140 0.000) 6.280 14.985 ( -4.984 -2.877 0.000) 5.755 15.372 ( -7.159 -4.133 0.000) 8.266 15.568 ( -11.396 -6.580 0.000) 13.159 15.713 ( -1.103 -0.637 0.000) 1.274 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 23.109 13.342 0.000) 26.684 1.152 ( 23.772 13.725 0.000) 27.449 1.984 ( 37.258 21.511 0.000) 43.022 2.045 ( 6.977 4.028 0.000) 8.056 2.111 ( 7.321 4.227 0.000) 8.454 2.183 ( 10.411 6.011 0.000) 12.021 2.229 ( 7.236 4.178 0.000) 8.356 2.580 ( 2.331 1.346 0.000) 2.692 2.668 ( -1.052 -0.607 0.000) 1.215 2.677 ( -2.352 -1.358 0.000) 2.716 2.758 ( 3.303 1.907 0.000) 3.815 2.914 ( 7.422 4.285 0.000) 8.571 2.921 ( 6.054 3.495 0.000) 6.991 2.932 ( -1.772 -1.023 0.000) 2.046 3.031 ( 0.557 0.322 0.000) 0.643 3.043 ( -3.196 -1.845 0.000) 3.691 3.058 ( -2.225 -1.285 0.000) 2.570 3.154 ( 4.691 2.709 0.000) 5.417 3.515 ( -0.486 -0.281 0.000) 0.561 3.725 ( 1.578 0.911 0.000) 1.822 3.744 ( 5.781 3.338 0.000) 6.675 3.900 ( 0.352 0.203 0.000) 0.406 3.943 ( 2.963 1.711 0.000) 3.421 3.994 ( -0.853 -0.492 0.000) 0.984 4.020 ( 10.797 6.234 0.000) 12.468 4.116 ( 9.022 5.209 0.000) 10.418 4.284 ( 11.332 6.542 0.000) 13.085 4.328 ( 7.733 4.465 0.000) 8.929 4.440 ( -6.322 -3.650 0.000) 7.299 4.462 ( 8.206 4.738 0.000) 9.475 4.749 ( -1.228 -0.709 0.000) 1.418 4.822 ( 1.739 1.004 0.000) 2.008 4.905 ( -4.177 -2.412 0.000) 4.823 4.942 ( 0.578 0.334 0.000) 0.668 5.145 ( 7.134 4.119 0.000) 8.238 5.177 ( 8.618 4.976 0.000) 9.951 5.553 ( 0.446 0.257 0.000) 0.514 5.791 ( -0.186 -0.107 0.000) 0.215 5.872 ( 7.557 4.363 0.000) 8.726 5.883 ( 10.797 6.234 0.000) 12.468 6.046 ( 4.570 2.639 0.000) 5.277 6.198 ( -3.223 -1.861 0.000) 3.721 6.250 ( -1.740 -1.005 0.000) 2.009 6.752 ( -13.126 -7.578 0.000) 15.157 7.012 ( -4.058 -2.343 0.000) 4.686 7.325 ( -7.696 -4.443 0.000) 8.887 7.375 ( -6.785 -3.918 0.000) 7.835 7.404 ( -6.991 -4.036 0.000) 8.072 7.425 ( -10.210 -5.895 0.000) 11.789 7.643 ( -5.289 -3.054 0.000) 6.108 7.657 ( 4.640 2.679 0.000) 5.358 7.783 ( -5.491 -3.170 0.000) 6.340 7.938 ( -0.021 -0.012 0.000) 0.024 8.071 ( 3.868 2.233 0.000) 4.466 8.113 ( 1.451 0.838 0.000) 1.676 8.287 ( -0.169 -0.097 0.000) 0.195 8.550 ( 9.400 5.427 0.000) 10.854 8.604 ( -1.707 -0.986 0.000) 1.971 8.618 ( 14.569 8.411 0.000) 16.823 8.661 ( -15.783 -9.112 0.000) 18.224 9.091 ( -1.881 -1.086 0.000) 2.172 9.292 ( -2.416 -1.395 0.000) 2.790 9.333 ( -5.267 -3.041 0.000) 6.081 9.450 ( 1.946 1.124 0.000) 2.248 9.683 ( 11.336 6.545 0.000) 13.090 9.725 ( -2.187 -1.263 0.000) 2.525 9.739 ( 1.258 0.727 0.000) 1.453 10.182 ( 1.272 0.734 0.000) 1.468 10.365 ( -2.605 -1.504 0.000) 3.008 10.702 ( 3.159 1.824 0.000) 3.647 11.134 ( 6.636 3.832 0.000) 7.663 11.573 ( 2.669 1.541 0.000) 3.082 11.616 ( 2.301 1.329 0.000) 2.657 11.815 ( 8.277 4.779 0.000) 9.558 11.876 ( -2.409 -1.391 0.000) 2.782 11.911 ( -0.048 -0.028 0.000) 0.056 12.115 ( 0.931 0.537 0.000) 1.074 12.565 ( 0.067 0.039 0.000) 0.077 12.602 ( -3.009 -1.738 0.000) 3.475 12.812 ( -0.355 -0.205 0.000) 0.410 13.065 ( 12.169 7.026 0.000) 14.051 13.069 ( 0.424 0.245 0.000) 0.489 13.140 ( 1.206 0.696 0.000) 1.392 13.273 ( 3.904 2.254 0.000) 4.508 13.335 ( -8.773 -5.065 0.000) 10.130 13.523 ( 8.998 5.195 0.000) 10.391 14.836 ( -7.521 -4.342 0.000) 8.684 15.157 ( -11.824 -6.827 0.000) 13.653 15.228 ( -16.770 -9.682 0.000) 19.364 15.661 ( -3.437 -1.985 0.000) 3.969 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 19.140 11.051 0.000) 22.101 1.665 ( 21.083 12.172 0.000) 24.344 2.222 ( 8.237 4.755 0.000) 9.511 2.259 ( 5.592 3.229 0.000) 6.457 2.335 ( 2.299 1.327 0.000) 2.655 2.426 ( 10.404 6.007 0.000) 12.013 2.525 ( 2.983 1.722 0.000) 3.445 2.620 ( -0.015 -0.008 0.000) 0.017 2.657 ( 1.204 0.695 0.000) 1.391 2.810 ( 19.618 11.326 0.000) 22.652 2.830 ( 2.697 1.557 0.000) 3.114 2.865 ( -4.326 -2.498 0.000) 4.996 2.951 ( -4.812 -2.778 0.000) 5.556 2.996 ( -1.471 -0.849 0.000) 1.699 3.016 ( -1.740 -1.005 0.000) 2.009 3.029 ( 2.674 1.544 0.000) 3.088 3.134 ( 10.498 6.061 0.000) 12.122 3.258 ( 3.969 2.292 0.000) 4.583 3.536 ( 2.865 1.654 0.000) 3.308 3.751 ( 0.654 0.378 0.000) 0.755 3.825 ( 1.753 1.012 0.000) 2.024 3.917 ( 1.069 0.617 0.000) 1.234 3.965 ( -1.404 -0.811 0.000) 1.621 4.088 ( 8.512 4.914 0.000) 9.829 4.152 ( -0.535 -0.309 0.000) 0.618 4.311 ( -5.389 -3.111 0.000) 6.222 4.384 ( 13.267 7.659 0.000) 15.319 4.484 ( 5.172 2.986 0.000) 5.973 4.538 ( 10.371 5.988 0.000) 11.975 4.668 ( 9.531 5.503 0.000) 11.006 4.724 ( -0.575 -0.332 0.000) 0.664 4.941 ( 9.314 5.377 0.000) 10.755 4.956 ( 0.636 0.367 0.000) 0.734 4.973 ( 11.521 6.652 0.000) 13.304 5.333 ( 9.070 5.237 0.000) 10.473 5.409 ( 11.396 6.579 0.000) 13.158 5.485 ( -5.817 -3.358 0.000) 6.716 5.877 ( 7.242 4.181 0.000) 8.362 6.028 ( 1.081 0.624 0.000) 1.248 6.072 ( 7.120 4.110 0.000) 8.221 6.100 ( -0.664 -0.383 0.000) 0.766 6.113 ( -1.566 -0.904 0.000) 1.809 6.208 ( -1.162 -0.671 0.000) 1.342 6.458 ( -11.207 -6.470 0.000) 12.941 6.876 ( -8.005 -4.621 0.000) 9.243 6.996 ( -17.832 -10.295 0.000) 20.590 7.183 ( -9.980 -5.762 0.000) 11.523 7.184 ( -12.627 -7.290 0.000) 14.581 7.341 ( -0.514 -0.297 0.000) 0.594 7.538 ( -3.612 -2.085 0.000) 4.171 7.675 ( -3.858 -2.228 0.000) 4.455 7.768 ( 4.809 2.777 0.000) 5.553 7.937 ( -0.092 -0.053 0.000) 0.106 8.146 ( 1.408 0.813 0.000) 1.626 8.181 ( 5.795 3.346 0.000) 6.691 8.282 ( -0.319 -0.184 0.000) 0.368 8.382 ( -8.256 -4.766 0.000) 9.533 8.569 ( -1.260 -0.728 0.000) 1.455 8.698 ( 3.099 1.789 0.000) 3.578 8.945 ( 13.197 7.619 0.000) 15.238 9.047 ( -1.830 -1.056 0.000) 2.113 9.122 ( -10.123 -5.844 0.000) 11.689 9.243 ( -1.853 -1.070 0.000) 2.140 9.542 ( 4.686 2.705 0.000) 5.410 9.756 ( -2.963 -1.711 0.000) 3.421 9.759 ( 0.510 0.294 0.000) 0.589 9.770 ( 4.296 2.480 0.000) 4.960 10.194 ( -0.023 -0.013 0.000) 0.026 10.528 ( 15.049 8.688 0.000) 17.377 10.774 ( 2.931 1.692 0.000) 3.385 11.303 ( 7.815 4.512 0.000) 9.024 11.634 ( 2.274 1.313 0.000) 2.626 11.669 ( 2.162 1.248 0.000) 2.497 11.800 ( -4.160 -2.402 0.000) 4.804 11.911 ( 0.001 0.000 0.000) 0.001 12.005 ( 8.386 4.842 0.000) 9.684 12.149 ( 1.981 1.144 0.000) 2.288 12.550 ( -1.818 -1.049 0.000) 2.099 12.568 ( 0.244 0.141 0.000) 0.282 12.803 ( -0.381 -0.220 0.000) 0.439 13.053 ( -5.516 -3.185 0.000) 6.369 13.066 ( -13.382 -7.726 0.000) 15.452 13.078 ( 0.316 0.182 0.000) 0.365 13.251 ( 4.922 2.842 0.000) 5.684 13.527 ( 13.695 7.907 0.000) 15.814 13.724 ( 7.454 4.303 0.000) 8.607 14.666 ( -6.965 -4.021 0.000) 8.043 14.778 ( -18.645 -10.765 0.000) 21.529 14.930 ( -10.627 -6.135 0.000) 12.271 15.564 ( -4.704 -2.716 0.000) 5.432 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 13.343 7.704 0.000) 15.407 2.105 ( 17.340 10.011 0.000) 20.022 2.344 ( -1.509 -0.871 0.000) 1.742 2.367 ( 3.941 2.276 0.000) 4.551 2.406 ( 7.399 4.272 0.000) 8.543 2.504 ( -2.037 -1.176 0.000) 2.352 2.600 ( -1.000 -0.578 0.000) 1.155 2.634 ( 7.297 4.213 0.000) 8.426 2.699 ( 1.709 0.986 0.000) 1.973 2.725 ( -7.962 -4.597 0.000) 9.194 2.829 ( -5.676 -3.277 0.000) 6.554 2.869 ( 0.601 0.347 0.000) 0.694 2.937 ( -1.585 -0.915 0.000) 1.831 2.961 ( -2.037 -1.176 0.000) 2.352 3.044 ( -0.601 -0.347 0.000) 0.694 3.181 ( 8.233 4.753 0.000) 9.507 3.313 ( 0.875 0.505 0.000) 1.011 3.410 ( 12.339 7.124 0.000) 14.248 3.662 ( 7.823 4.517 0.000) 9.034 3.757 ( 0.006 0.004 0.000) 0.007 3.851 ( 0.744 0.430 0.000) 0.859 3.933 ( -1.197 -0.691 0.000) 1.382 3.942 ( 0.981 0.566 0.000) 1.133 4.050 ( -6.919 -3.994 0.000) 7.989 4.185 ( -5.434 -3.137 0.000) 6.275 4.284 ( 8.021 4.631 0.000) 9.261 4.526 ( -1.518 -0.876 0.000) 1.753 4.645 ( 8.595 4.962 0.000) 9.925 4.742 ( 1.851 1.069 0.000) 2.137 4.748 ( 7.513 4.338 0.000) 8.676 4.882 ( 8.972 5.180 0.000) 10.359 4.968 ( 0.373 0.215 0.000) 0.430 5.213 ( 13.005 7.509 0.000) 15.017 5.326 ( -7.597 -4.386 0.000) 8.773 5.368 ( 20.398 11.777 0.000) 23.553 5.545 ( 9.109 5.259 0.000) 10.518 5.646 ( 5.744 3.316 0.000) 6.632 5.972 ( -6.386 -3.687 0.000) 7.374 5.997 ( 0.994 0.574 0.000) 1.148 6.007 ( -5.833 -3.368 0.000) 6.735 6.086 ( 10.474 6.047 0.000) 12.094 6.211 ( 1.452 0.839 0.000) 1.677 6.292 ( -3.744 -2.162 0.000) 4.324 6.345 ( 12.364 7.139 0.000) 14.277 6.562 ( -19.482 -11.248 0.000) 22.496 6.656 ( -10.858 -6.269 0.000) 12.538 6.827 ( -18.260 -10.543 0.000) 21.085 6.928 ( -12.178 -7.031 0.000) 14.061 7.355 ( 1.260 0.727 0.000) 1.455 7.482 ( -1.368 -0.790 0.000) 1.580 7.606 ( -2.197 -1.268 0.000) 2.537 7.862 ( 3.169 1.830 0.000) 3.659 7.935 ( -0.073 -0.042 0.000) 0.084 8.174 ( 0.927 0.535 0.000) 1.070 8.270 ( -2.310 -1.334 0.000) 2.667 8.274 ( -0.346 -0.200 0.000) 0.400 8.335 ( 7.636 4.409 0.000) 8.817 8.549 ( -0.577 -0.333 0.000) 0.666 8.679 ( -4.477 -2.585 0.000) 5.170 8.939 ( -5.425 -3.132 0.000) 6.264 9.012 ( -1.143 -0.660 0.000) 1.320 9.192 ( 8.013 4.627 0.000) 9.253 9.211 ( -0.918 -0.530 0.000) 1.061 9.636 ( 3.196 1.845 0.000) 3.691 9.684 ( -2.220 -1.282 0.000) 2.564 9.764 ( 0.021 0.012 0.000) 0.024 9.866 ( 3.488 2.014 0.000) 4.028 10.188 ( -0.354 -0.204 0.000) 0.408 10.828 ( 1.715 0.990 0.000) 1.980 10.896 ( 14.799 8.544 0.000) 17.089 11.470 ( 6.331 3.655 0.000) 7.310 11.666 ( 0.493 0.285 0.000) 0.570 11.695 ( -4.764 -2.751 0.000) 5.501 11.709 ( 1.276 0.737 0.000) 1.473 11.911 ( 0.025 0.014 0.000) 0.029 12.186 ( 6.896 3.982 0.000) 7.963 12.210 ( 3.545 2.047 0.000) 4.094 12.506 ( -2.554 -1.475 0.000) 2.949 12.574 ( 0.233 0.134 0.000) 0.269 12.769 ( -11.214 -6.474 0.000) 12.949 12.796 ( -0.248 -0.143 0.000) 0.287 12.923 ( -5.248 -3.030 0.000) 6.060 13.083 ( 0.145 0.084 0.000) 0.168 13.334 ( 2.386 1.378 0.000) 2.755 13.814 ( 11.273 6.508 0.000) 13.017 13.854 ( 3.865 2.232 0.000) 4.463 14.384 ( -15.275 -8.819 0.000) 17.638 14.536 ( -4.111 -2.374 0.000) 4.747 14.729 ( -6.416 -3.704 0.000) 7.408 15.465 ( -3.576 -2.065 0.000) 4.130 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -0.000 -0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.422 ( -0.000 -0.000 0.000) 0.000 2.432 ( -0.000 -0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.575 ( -0.000 -0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.898 ( -0.000 -0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.453 ( -0.000 -0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.194 ( -0.000 -0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.614 ( -0.000 -0.000 0.000) 0.000 5.693 ( 0.000 0.000 0.000) 0.000 5.709 ( -0.000 -0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.253 ( 0.000 0.000 0.000) 0.000 6.283 ( -0.000 -0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.436 ( -0.000 -0.000 0.000) 0.000 6.454 ( 0.000 0.000 0.000) 0.000 6.625 ( -0.000 -0.000 0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.468 ( 0.000 0.000 0.000) 0.000 7.579 ( 0.000 0.000 0.000) 0.000 7.900 ( 0.000 0.000 0.000) 0.000 7.934 ( 0.000 0.000 0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.248 ( 0.000 0.000 0.000) 0.000 8.269 ( 0.000 0.000 0.000) 0.000 8.496 ( -0.000 -0.000 0.000) 0.000 8.542 ( 0.000 0.000 0.000) 0.000 8.549 ( 0.000 0.000 0.000) 0.000 8.878 ( 0.000 0.000 0.000) 0.000 8.999 ( 0.000 0.000 0.000) 0.000 9.200 ( 0.000 0.000 0.000) 0.000 9.288 ( 0.000 0.000 0.000) 0.000 9.660 ( 0.000 0.000 0.000) 0.000 9.674 ( 0.000 0.000 0.000) 0.000 9.764 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 10.183 ( 0.000 0.000 0.000) 0.000 10.848 ( 0.000 0.000 0.000) 0.000 11.094 ( 0.000 0.000 0.000) 0.000 11.554 ( 0.000 0.000 0.000) 0.000 11.622 ( 0.000 0.000 0.000) 0.000 11.665 ( 0.000 0.000 0.000) 0.000 11.724 ( 0.000 0.000 0.000) 0.000 11.911 ( 0.000 0.000 0.000) 0.000 12.276 ( 0.000 0.000 0.000) 0.000 12.286 ( 0.000 0.000 0.000) 0.000 12.434 ( 0.000 0.000 0.000) 0.000 12.577 ( 0.000 0.000 0.000) 0.000 12.637 ( 0.000 0.000 0.000) 0.000 12.793 ( 0.000 0.000 0.000) 0.000 12.853 ( 0.000 0.000 0.000) 0.000 13.085 ( 0.000 0.000 0.000) 0.000 13.361 ( 0.000 0.000 0.000) 0.000 13.898 ( 0.000 0.000 0.000) 0.000 14.019 ( 0.000 0.000 0.000) 0.000 14.129 ( -0.000 -0.000 0.000) 0.000 14.488 ( 0.000 0.000 0.000) 0.000 14.654 ( 0.000 0.000 0.000) 0.000 15.421 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 13.765 23.842 0.000) 27.531 1.008 ( 14.171 24.545 0.000) 28.342 1.745 ( 22.979 39.800 0.000) 45.957 2.008 ( 3.832 6.637 0.000) 7.664 2.064 ( 4.266 7.388 0.000) 8.531 2.122 ( 5.693 9.861 0.000) 11.386 2.181 ( 4.985 8.635 0.000) 9.971 2.566 ( 1.215 2.104 0.000) 2.429 2.673 ( -0.558 -0.966 0.000) 1.115 2.694 ( -1.679 -2.909 0.000) 3.359 2.741 ( 1.944 3.367 0.000) 3.888 2.866 ( 3.212 5.564 0.000) 6.425 2.882 ( 3.426 5.933 0.000) 6.851 2.947 ( -0.352 -0.609 0.000) 0.704 3.023 ( 0.572 0.991 0.000) 1.144 3.058 ( -1.704 -2.951 0.000) 3.408 3.077 ( -0.980 -1.697 0.000) 1.959 3.126 ( 2.494 4.319 0.000) 4.987 3.514 ( -0.826 -1.430 0.000) 1.651 3.715 ( 4.414 7.645 0.000) 8.827 3.735 ( 2.065 3.577 0.000) 4.131 3.907 ( 1.851 3.206 0.000) 3.702 3.927 ( 0.081 0.141 0.000) 0.163 3.952 ( 5.066 8.774 0.000) 10.132 4.006 ( 0.851 1.473 0.000) 1.701 4.039 ( 3.180 5.507 0.000) 6.359 4.237 ( 2.923 5.062 0.000) 5.845 4.249 ( 6.660 11.535 0.000) 13.319 4.419 ( 4.688 8.120 0.000) 9.377 4.491 ( -4.860 -8.418 0.000) 9.720 4.665 ( 0.081 0.141 0.000) 0.162 4.917 ( 0.947 1.640 0.000) 1.894 4.931 ( -4.060 -7.032 0.000) 8.120 4.940 ( 0.467 0.809 0.000) 0.934 5.079 ( 2.713 4.700 0.000) 5.427 5.141 ( 4.876 8.445 0.000) 9.752 5.564 ( 2.403 4.161 0.000) 4.805 5.768 ( -2.894 -5.012 0.000) 5.788 5.795 ( 6.568 11.376 0.000) 13.136 5.830 ( 3.985 6.902 0.000) 7.970 6.032 ( 3.865 6.694 0.000) 7.730 6.220 ( -1.417 -2.455 0.000) 2.834 6.258 ( -0.956 -1.656 0.000) 1.912 6.823 ( -7.385 -12.790 0.000) 14.769 7.036 ( -2.130 -3.689 0.000) 4.260 7.366 ( -5.183 -8.978 0.000) 10.366 7.369 ( -2.273 -3.937 0.000) 4.546 7.538 ( -6.050 -10.478 0.000) 12.099 7.545 ( -0.159 -0.276 0.000) 0.318 7.577 ( 1.234 2.138 0.000) 2.468 7.603 ( -5.368 -9.297 0.000) 10.736 7.877 ( -1.256 -2.176 0.000) 2.513 7.944 ( 0.084 0.146 0.000) 0.169 8.017 ( 0.450 0.780 0.000) 0.901 8.088 ( 0.417 0.722 0.000) 0.833 8.294 ( 0.624 1.081 0.000) 1.248 8.508 ( 8.125 14.073 0.000) 16.250 8.516 ( 5.771 9.995 0.000) 11.541 8.584 ( -2.986 -5.171 0.000) 5.972 8.837 ( -6.104 -10.573 0.000) 12.209 9.095 ( -1.464 -2.535 0.000) 2.927 9.300 ( -3.329 -5.767 0.000) 6.659 9.357 ( 0.175 0.303 0.000) 0.350 9.466 ( -1.372 -2.376 0.000) 2.744 9.538 ( -0.166 -0.287 0.000) 0.332 9.617 ( 9.319 16.141 0.000) 18.639 9.918 ( -0.160 -0.277 0.000) 0.320 10.139 ( 0.423 0.733 0.000) 0.847 10.356 ( -5.969 -10.338 0.000) 11.937 10.710 ( 3.247 5.624 0.000) 6.494 11.073 ( 2.072 3.588 0.000) 4.143 11.512 ( 0.107 0.186 0.000) 0.215 11.701 ( 2.829 4.899 0.000) 5.657 11.726 ( 5.227 9.054 0.000) 10.455 11.888 ( -1.090 -1.887 0.000) 2.179 11.913 ( 0.043 0.074 0.000) 0.086 12.110 ( 0.282 0.489 0.000) 0.565 12.621 ( -2.186 -3.786 0.000) 4.371 12.647 ( 2.831 4.903 0.000) 5.661 12.812 ( -0.339 -0.587 0.000) 0.678 12.873 ( 4.059 7.031 0.000) 8.118 13.101 ( 2.242 3.882 0.000) 4.483 13.131 ( 2.654 4.597 0.000) 5.308 13.261 ( -0.788 -1.364 0.000) 1.575 13.418 ( 6.237 10.803 0.000) 12.474 13.437 ( -4.802 -8.317 0.000) 9.603 14.881 ( -4.160 -7.206 0.000) 8.320 15.225 ( -5.852 -10.136 0.000) 11.704 15.343 ( -9.117 -15.790 0.000) 18.233 15.665 ( -2.222 -3.849 0.000) 4.444 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 15.696 18.096 0.000) 23.955 1.496 ( 16.532 19.781 0.000) 25.779 2.164 ( 5.811 7.606 0.000) 9.572 2.210 ( 4.885 5.418 0.000) 7.295 2.311 ( 2.884 3.460 0.000) 4.504 2.342 ( 8.073 9.445 0.000) 12.425 2.440 ( 15.599 17.861 0.000) 23.714 2.618 ( 1.523 2.451 0.000) 2.885 2.651 ( -0.393 -0.901 0.000) 0.983 2.687 ( 5.835 6.711 0.000) 8.893 2.813 ( 2.243 3.354 0.000) 4.035 2.901 ( -2.258 -1.945 0.000) 2.980 2.982 ( -2.425 -2.902 0.000) 3.782 2.996 ( 3.391 3.443 0.000) 4.833 3.018 ( -0.485 0.207 0.000) 0.527 3.035 ( -1.878 -1.314 0.000) 2.293 3.041 ( 6.133 5.043 0.000) 7.940 3.219 ( 3.207 3.187 0.000) 4.521 3.506 ( 1.219 0.134 0.000) 1.227 3.807 ( -0.462 6.989 0.000) 7.004 3.855 ( 0.519 7.612 0.000) 7.629 3.958 ( -0.432 5.848 0.000) 5.864 3.976 ( 5.482 1.581 0.000) 5.705 4.037 ( -0.316 4.915 0.000) 4.925 4.132 ( 3.607 3.499 0.000) 5.025 4.203 ( 12.309 4.498 0.000) 13.105 4.331 ( -3.186 -5.997 0.000) 6.791 4.358 ( 6.924 1.569 0.000) 7.100 4.498 ( 7.258 10.277 0.000) 12.582 4.613 ( 6.790 10.069 0.000) 12.144 4.720 ( 3.772 1.841 0.000) 4.197 4.859 ( 3.391 -1.255 0.000) 3.615 4.900 ( -3.128 3.032 0.000) 4.356 4.981 ( 2.113 3.039 0.000) 3.702 5.208 ( 7.295 3.527 0.000) 8.102 5.340 ( 7.582 9.793 0.000) 12.385 5.581 ( -7.456 -0.274 0.000) 7.461 5.737 ( 8.130 -1.879 0.000) 8.345 5.970 ( 4.254 1.941 0.000) 4.676 6.012 ( 7.396 9.483 0.000) 12.026 6.156 ( 1.499 7.641 0.000) 7.787 6.163 ( -2.873 -0.960 0.000) 3.029 6.211 ( -1.319 -3.043 0.000) 3.316 6.540 ( -9.456 -12.733 0.000) 15.861 6.887 ( -6.951 -12.190 0.000) 14.033 7.142 ( -7.355 -14.701 0.000) 16.438 7.249 ( -13.603 -0.990 0.000) 13.639 7.339 ( -2.456 -3.476 0.000) 4.256 7.459 ( -10.657 4.019 0.000) 11.390 7.485 ( 2.491 -10.116 0.000) 10.418 7.671 ( 7.086 -1.023 0.000) 7.159 7.782 ( -7.974 0.792 0.000) 8.013 7.946 ( 0.369 -0.573 0.000) 0.682 8.068 ( 5.007 -0.947 0.000) 5.096 8.120 ( 2.331 0.666 0.000) 2.424 8.319 ( -0.222 3.007 0.000) 3.015 8.437 ( -5.429 -8.089 0.000) 9.742 8.662 ( -7.479 0.925 0.000) 7.536 8.689 ( 3.105 7.572 0.000) 8.184 8.798 ( 11.601 8.213 0.000) 14.214 9.015 ( -1.561 -8.491 0.000) 8.633 9.169 ( -2.938 -4.642 0.000) 5.493 9.338 ( -4.138 1.144 0.000) 4.293 9.499 ( 2.856 2.826 0.000) 4.017 9.586 ( 5.578 -2.858 0.000) 6.268 9.865 ( -2.321 11.588 0.000) 11.819 9.898 ( -3.079 5.345 0.000) 6.168 10.155 ( 2.177 -2.231 0.000) 3.117 10.246 ( 10.592 -8.588 0.000) 13.636 10.845 ( 2.380 11.121 0.000) 11.373 11.158 ( 6.402 -1.104 0.000) 6.496 11.545 ( 3.138 0.509 0.000) 3.179 11.761 ( -0.831 5.919 0.000) 5.977 11.831 ( -2.640 -3.044 0.000) 4.029 11.915 ( -0.106 0.323 0.000) 0.340 11.939 ( 7.342 8.860 0.000) 11.507 12.129 ( 1.222 0.836 0.000) 1.481 12.558 ( -1.563 -2.636 0.000) 3.065 12.702 ( -6.072 12.394 0.000) 13.801 12.794 ( -0.478 -1.793 0.000) 1.855 13.001 ( 8.171 -3.402 0.000) 8.851 13.114 ( -3.415 -1.871 0.000) 3.893 13.218 ( 2.124 5.060 0.000) 5.488 13.229 ( -10.609 -5.321 0.000) 11.869 13.370 ( 10.814 6.220 0.000) 12.476 13.621 ( 7.828 4.205 0.000) 8.886 14.722 ( -5.653 -6.780 0.000) 8.828 14.966 ( -14.842 -12.135 0.000) 19.171 15.010 ( -8.799 -11.821 0.000) 14.736 15.567 ( -2.646 -7.129 0.000) 7.605 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 13.187 12.587 0.000) 18.230 1.947 ( 15.451 15.502 0.000) 21.887 2.329 ( 3.855 3.767 0.000) 5.390 2.343 ( 6.220 6.877 0.000) 9.273 2.353 ( 0.014 0.403 0.000) 0.404 2.526 ( -1.363 -0.669 0.000) 1.518 2.558 ( 7.097 6.492 0.000) 9.618 2.620 ( -1.029 0.294 0.000) 1.071 2.685 ( 1.898 2.214 0.000) 2.916 2.805 ( -5.803 -3.637 0.000) 6.848 2.871 ( 0.859 2.332 0.000) 2.485 2.887 ( -4.447 -2.594 0.000) 5.148 2.960 ( -1.946 -1.310 0.000) 2.346 2.987 ( -2.035 -0.942 0.000) 2.242 3.041 ( 0.316 -0.582 0.000) 0.662 3.083 ( 11.560 10.916 0.000) 15.899 3.258 ( 11.367 5.961 0.000) 12.835 3.281 ( 2.165 -0.314 0.000) 2.188 3.579 ( 5.533 3.416 0.000) 6.503 3.845 ( -3.789 8.320 0.000) 9.142 3.896 ( -2.101 5.768 0.000) 6.139 4.005 ( -2.367 6.825 0.000) 7.224 4.018 ( -3.595 6.279 0.000) 7.235 4.135 ( -3.938 0.934 0.000) 4.047 4.151 ( 3.480 -2.309 0.000) 4.176 4.247 ( 1.865 1.757 0.000) 2.562 4.475 ( 13.744 2.523 0.000) 13.974 4.519 ( 6.942 2.726 0.000) 7.458 4.678 ( 4.176 5.475 0.000) 6.886 4.752 ( -2.112 2.243 0.000) 3.081 4.820 ( 6.122 8.123 0.000) 10.172 4.942 ( 4.403 1.214 0.000) 4.567 5.075 ( 18.970 3.282 0.000) 19.252 5.103 ( 7.438 6.760 0.000) 10.050 5.387 ( 10.013 2.309 0.000) 10.276 5.402 ( -7.257 -7.206 0.000) 10.227 5.579 ( 8.770 8.448 0.000) 12.177 5.901 ( 8.012 2.140 0.000) 8.293 5.957 ( -0.768 -5.505 0.000) 5.559 6.065 ( -6.411 -3.148 0.000) 7.142 6.192 ( -6.142 4.763 0.000) 7.772 6.196 ( 1.059 0.523 0.000) 1.181 6.276 ( 9.214 13.251 0.000) 16.140 6.330 ( -2.402 -2.818 0.000) 3.703 6.562 ( -10.661 -20.907 0.000) 23.468 6.830 ( -9.308 -19.055 0.000) 21.207 6.984 ( -17.614 3.200 0.000) 17.903 7.259 ( -17.487 4.067 0.000) 17.953 7.310 ( 1.609 -2.813 0.000) 3.240 7.470 ( 3.438 -4.638 0.000) 5.773 7.654 ( -6.868 0.171 0.000) 6.870 7.777 ( 6.572 -1.960 0.000) 6.859 7.944 ( 0.069 -0.443 0.000) 0.449 8.135 ( 3.120 -0.972 0.000) 3.268 8.193 ( 5.380 0.889 0.000) 5.453 8.297 ( -3.494 -3.497 0.000) 4.944 8.350 ( -0.114 4.782 0.000) 4.783 8.585 ( -3.464 1.111 0.000) 3.638 8.734 ( -3.359 1.243 0.000) 3.582 8.897 ( -0.786 -9.771 0.000) 9.803 9.042 ( 11.250 0.673 0.000) 11.270 9.102 ( -3.701 1.763 0.000) 4.100 9.266 ( -4.953 2.052 0.000) 5.361 9.585 ( 4.526 0.827 0.000) 4.601 9.646 ( 5.293 -4.478 0.000) 6.933 9.817 ( -8.761 8.055 0.000) 11.901 9.930 ( -0.766 6.763 0.000) 6.806 10.166 ( 1.310 -1.766 0.000) 2.199 10.504 ( 20.487 -4.064 0.000) 20.886 10.990 ( 0.078 12.421 0.000) 12.421 11.258 ( 9.668 -7.246 0.000) 12.082 11.617 ( 3.248 2.187 0.000) 3.915 11.748 ( -3.658 -2.162 0.000) 4.249 11.797 ( -0.681 4.732 0.000) 4.780 11.915 ( -0.228 0.355 0.000) 0.422 12.129 ( 5.157 6.866 0.000) 8.587 12.170 ( 2.613 0.995 0.000) 2.796 12.510 ( -1.069 -3.017 0.000) 3.201 12.700 ( -7.195 10.990 0.000) 13.135 12.749 ( -1.563 -4.809 0.000) 5.057 13.002 ( -12.244 1.566 0.000) 12.344 13.011 ( -5.587 -0.730 0.000) 5.635 13.095 ( 2.599 3.263 0.000) 4.172 13.292 ( 2.401 1.578 0.000) 2.873 13.648 ( 14.306 4.260 0.000) 14.927 13.761 ( 6.622 -1.007 0.000) 6.698 14.574 ( -16.780 -9.558 0.000) 19.311 14.575 ( -4.374 -4.787 0.000) 6.484 14.776 ( -6.513 -9.181 0.000) 11.257 15.447 ( -1.565 -8.892 0.000) 9.028 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 7.861 6.756 0.000) 10.365 2.319 ( 12.235 10.718 0.000) 16.266 2.320 ( -3.325 -1.391 0.000) 3.604 2.414 ( 2.629 2.373 0.000) 3.542 2.463 ( -0.084 -0.100 0.000) 0.131 2.520 ( 1.089 3.905 0.000) 4.054 2.597 ( -0.860 0.390 0.000) 0.945 2.631 ( -8.863 -4.698 0.000) 10.031 2.709 ( 3.477 2.965 0.000) 4.569 2.729 ( 0.367 2.013 0.000) 2.047 2.780 ( -4.838 -1.037 0.000) 4.948 2.883 ( -1.024 0.985 0.000) 1.421 2.911 ( -0.810 -1.844 0.000) 2.014 2.952 ( -1.233 0.289 0.000) 1.267 3.025 ( 0.002 -1.605 0.000) 1.605 3.260 ( 2.474 3.230 0.000) 4.069 3.293 ( 1.270 -2.286 0.000) 2.615 3.486 ( 8.447 0.150 0.000) 8.448 3.737 ( 6.498 4.443 0.000) 7.872 3.854 ( -3.212 6.492 0.000) 7.244 3.909 ( -2.512 4.945 0.000) 5.547 3.949 ( -6.715 -0.661 0.000) 6.748 4.019 ( -4.790 8.827 0.000) 10.044 4.084 ( -1.179 -5.107 0.000) 5.241 4.111 ( -6.685 12.529 0.000) 14.201 4.397 ( 5.215 5.752 0.000) 7.764 4.556 ( -5.986 3.901 0.000) 7.145 4.682 ( 7.772 -0.332 0.000) 7.779 4.755 ( 2.981 0.118 0.000) 2.983 4.777 ( 2.422 -0.999 0.000) 2.620 4.967 ( 5.289 1.443 0.000) 5.482 5.014 ( 0.632 3.616 0.000) 3.671 5.195 ( -3.837 -8.127 0.000) 8.987 5.313 ( 9.895 -0.079 0.000) 9.896 5.502 ( 21.434 1.446 0.000) 21.483 5.575 ( 7.715 1.073 0.000) 7.789 5.692 ( -1.121 1.239 0.000) 1.671 5.899 ( -6.802 -4.968 0.000) 8.423 5.959 ( -1.846 0.629 0.000) 1.951 6.013 ( 10.172 1.726 0.000) 10.317 6.132 ( -6.999 -19.328 0.000) 20.556 6.171 ( 0.577 -4.869 0.000) 4.904 6.225 ( 3.567 0.360 0.000) 3.585 6.405 ( 0.117 13.643 0.000) 13.643 6.464 ( -10.052 -17.826 0.000) 20.465 6.597 ( 9.288 16.664 0.000) 19.078 6.720 ( -17.175 5.917 0.000) 18.165 6.955 ( -21.264 3.248 0.000) 21.511 7.323 ( 3.093 -3.816 0.000) 4.912 7.486 ( 1.307 -1.292 0.000) 1.838 7.569 ( -2.592 -0.311 0.000) 2.610 7.844 ( 4.321 -3.817 0.000) 5.765 7.941 ( 0.096 -0.379 0.000) 0.391 8.162 ( 1.078 -0.599 0.000) 1.233 8.243 ( -0.443 -1.398 0.000) 1.467 8.271 ( 1.393 1.269 0.000) 1.884 8.442 ( 5.464 5.175 0.000) 7.526 8.555 ( -1.187 0.606 0.000) 1.333 8.619 ( -7.444 -3.443 0.000) 8.202 8.818 ( 1.356 -6.596 0.000) 6.734 9.072 ( -3.533 4.580 0.000) 5.785 9.180 ( 7.828 -6.235 0.000) 10.008 9.224 ( -2.097 1.535 0.000) 2.599 9.652 ( 3.057 -1.115 0.000) 3.254 9.673 ( 3.680 -5.498 0.000) 6.616 9.779 ( -6.819 10.592 0.000) 12.597 9.978 ( -1.761 6.203 0.000) 6.448 10.166 ( 0.617 -1.310 0.000) 1.448 10.760 ( 11.133 -2.577 0.000) 11.427 11.063 ( 0.395 1.280 0.000) 1.339 11.328 ( 9.451 -12.540 0.000) 15.703 11.676 ( 0.313 2.662 0.000) 2.680 11.685 ( -3.665 2.931 0.000) 4.692 11.837 ( -1.157 5.682 0.000) 5.798 11.914 ( -0.171 0.212 0.000) 0.272 12.227 ( 2.833 -1.029 0.000) 3.014 12.243 ( 4.105 1.250 0.000) 4.291 12.446 ( -2.412 -3.792 0.000) 4.494 12.654 ( -2.784 -2.889 0.000) 4.012 12.691 ( -5.871 10.325 0.000) 11.878 12.887 ( -6.594 7.025 0.000) 9.635 12.927 ( -5.023 3.340 0.000) 6.032 13.154 ( -2.600 7.865 0.000) 8.284 13.329 ( 2.098 -1.770 0.000) 2.745 13.829 ( 4.789 -4.914 0.000) 6.862 13.930 ( 13.173 5.495 0.000) 14.273 14.224 ( -14.314 -7.317 0.000) 16.076 14.490 ( -1.377 -2.073 0.000) 2.488 14.630 ( -1.045 -6.257 0.000) 6.344 15.360 ( 1.866 -8.314 0.000) 8.521 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 9.567 16.571 0.000) 19.134 1.891 ( 11.220 19.433 0.000) 22.439 2.314 ( 2.869 4.970 0.000) 5.739 2.325 ( 4.708 8.154 0.000) 9.415 2.355 ( 0.537 0.930 0.000) 1.074 2.528 ( 5.024 8.702 0.000) 10.049 2.534 ( -0.424 -0.734 0.000) 0.848 2.633 ( -0.262 -0.453 0.000) 0.524 2.678 ( 1.866 3.232 0.000) 3.731 2.838 ( -2.603 -4.509 0.000) 5.207 2.877 ( 1.647 2.852 0.000) 3.294 2.926 ( -1.561 -2.704 0.000) 3.123 2.959 ( -0.553 -0.958 0.000) 1.106 3.004 ( -0.675 -1.169 0.000) 1.350 3.032 ( -0.063 -0.109 0.000) 0.126 3.034 ( 8.762 15.176 0.000) 17.524 3.182 ( 4.345 7.527 0.000) 8.691 3.258 ( 0.396 0.686 0.000) 0.792 3.549 ( 2.635 4.565 0.000) 5.271 3.955 ( 3.449 5.974 0.000) 6.898 4.001 ( 2.017 3.494 0.000) 4.034 4.028 ( 3.209 5.558 0.000) 6.418 4.107 ( 4.498 7.791 0.000) 8.996 4.134 ( 1.045 1.809 0.000) 2.089 4.139 ( -0.416 -0.720 0.000) 0.832 4.249 ( 0.936 1.621 0.000) 1.871 4.348 ( 5.941 10.290 0.000) 11.882 4.429 ( 3.714 6.433 0.000) 7.429 4.664 ( 3.420 5.924 0.000) 6.840 4.787 ( 1.943 3.365 0.000) 3.886 4.814 ( 5.155 8.928 0.000) 10.310 4.894 ( 3.300 5.716 0.000) 6.600 4.951 ( 0.917 1.588 0.000) 1.833 5.033 ( 2.015 3.489 0.000) 4.029 5.322 ( 4.670 8.089 0.000) 9.340 5.430 ( -6.950 -12.038 0.000) 13.900 5.536 ( 5.747 9.955 0.000) 11.495 5.840 ( 5.225 9.049 0.000) 10.449 5.933 ( -2.676 -4.635 0.000) 5.352 6.108 ( -3.393 -5.877 0.000) 6.786 6.188 ( 1.112 1.926 0.000) 2.224 6.264 ( 8.654 14.989 0.000) 17.307 6.297 ( -6.114 -10.590 0.000) 12.228 6.312 ( 4.017 6.957 0.000) 8.033 6.551 ( -11.378 -19.707 0.000) 22.756 6.815 ( -10.361 -17.946 0.000) 20.722 7.270 ( -3.935 -6.816 0.000) 7.871 7.283 ( -0.644 -1.116 0.000) 1.288 7.284 ( -1.442 -2.498 0.000) 2.884 7.499 ( -1.475 -2.555 0.000) 2.950 7.644 ( 0.040 0.069 0.000) 0.080 7.774 ( -1.577 -2.731 0.000) 3.154 7.894 ( -1.320 -2.286 0.000) 2.640 8.109 ( 2.558 4.431 0.000) 5.117 8.146 ( 1.153 1.998 0.000) 2.307 8.311 ( -2.840 -4.918 0.000) 5.679 8.380 ( 1.676 2.903 0.000) 3.352 8.648 ( -1.319 -2.285 0.000) 2.639 8.811 ( 1.826 3.162 0.000) 3.651 8.831 ( -4.380 -7.586 0.000) 8.759 8.894 ( 1.135 1.966 0.000) 2.270 9.141 ( 0.132 0.229 0.000) 0.264 9.346 ( -0.378 -0.654 0.000) 0.755 9.542 ( 0.843 1.460 0.000) 1.686 9.563 ( -0.150 -0.260 0.000) 0.300 9.971 ( 1.856 3.214 0.000) 3.712 10.083 ( -0.049 -0.085 0.000) 0.098 10.141 ( 0.475 0.823 0.000) 0.950 10.157 ( 6.344 10.988 0.000) 12.688 11.057 ( 4.752 8.231 0.000) 9.505 11.125 ( -0.964 -1.669 0.000) 1.927 11.599 ( 2.634 4.562 0.000) 5.268 11.769 ( -1.508 -2.613 0.000) 3.017 11.819 ( 0.673 1.165 0.000) 1.346 11.920 ( 0.091 0.157 0.000) 0.181 12.126 ( 4.623 8.007 0.000) 9.246 12.150 ( 0.854 1.480 0.000) 1.709 12.501 ( -1.749 -3.030 0.000) 3.499 12.740 ( -2.068 -3.581 0.000) 4.135 12.931 ( 0.291 0.504 0.000) 0.581 12.986 ( 5.807 10.059 0.000) 11.615 13.067 ( -1.330 -2.304 0.000) 2.660 13.140 ( -2.058 -3.565 0.000) 4.116 13.328 ( 3.570 6.184 0.000) 7.141 13.487 ( 3.731 6.462 0.000) 7.461 13.676 ( 0.737 1.276 0.000) 1.473 14.589 ( -3.587 -6.214 0.000) 7.175 14.701 ( -8.177 -14.164 0.000) 16.355 14.775 ( -6.691 -11.588 0.000) 13.381 15.400 ( -5.306 -9.190 0.000) 10.611 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 7.516 10.013 0.000) 12.520 2.244 ( 10.368 13.815 0.000) 17.273 2.349 ( -1.313 -0.809 0.000) 1.542 2.400 ( 2.296 3.302 0.000) 4.022 2.455 ( 2.220 2.935 0.000) 3.679 2.528 ( 0.809 1.817 0.000) 1.989 2.614 ( -0.254 0.572 0.000) 0.626 2.684 ( 3.505 4.708 0.000) 5.869 2.727 ( -5.777 -3.954 0.000) 7.000 2.741 ( 1.369 3.198 0.000) 3.478 2.852 ( -4.422 -1.266 0.000) 4.600 2.899 ( -0.812 -3.960 0.000) 4.043 2.914 ( -0.483 1.861 0.000) 1.923 2.979 ( -1.193 0.056 0.000) 1.194 3.004 ( -0.498 -2.941 0.000) 2.983 3.252 ( 0.240 -2.255 0.000) 2.268 3.263 ( 2.483 7.018 0.000) 7.444 3.345 ( 8.326 2.563 0.000) 8.711 3.683 ( 5.752 6.893 0.000) 8.977 3.970 ( -4.179 -0.664 0.000) 4.231 4.004 ( -3.181 -0.369 0.000) 3.202 4.067 ( -0.864 2.045 0.000) 2.220 4.114 ( -6.534 11.263 0.000) 13.021 4.183 ( -0.224 7.527 0.000) 7.530 4.307 ( 5.750 10.308 0.000) 11.803 4.380 ( 3.845 10.244 0.000) 10.942 4.549 ( 4.729 7.653 0.000) 8.996 4.601 ( 6.852 5.539 0.000) 8.811 4.740 ( 1.659 1.247 0.000) 2.075 4.787 ( -4.395 1.089 0.000) 4.528 4.926 ( 1.372 1.948 0.000) 2.383 4.993 ( 2.323 2.827 0.000) 3.659 5.113 ( 15.926 0.778 0.000) 15.945 5.134 ( 8.224 -3.663 0.000) 9.003 5.190 ( -2.842 -12.130 0.000) 12.458 5.500 ( 5.644 8.942 0.000) 10.574 5.712 ( 2.578 5.077 0.000) 5.694 5.859 ( 3.324 -4.082 0.000) 5.265 5.958 ( -5.607 -6.740 0.000) 8.767 5.980 ( -0.567 -0.217 0.000) 0.607 6.092 ( -9.887 -18.978 0.000) 21.399 6.153 ( -1.942 -3.087 0.000) 3.648 6.220 ( 0.210 1.504 0.000) 1.519 6.454 ( -9.712 -17.608 0.000) 20.108 6.515 ( 3.582 13.342 0.000) 13.815 6.605 ( 10.347 18.526 0.000) 21.220 7.052 ( -15.189 3.148 0.000) 15.512 7.235 ( 0.733 -4.654 0.000) 4.712 7.329 ( -16.896 2.744 0.000) 17.118 7.344 ( 7.523 -7.811 0.000) 10.845 7.681 ( 7.129 -7.886 0.000) 10.631 7.688 ( -6.548 2.751 0.000) 7.103 7.886 ( 3.031 -4.433 0.000) 5.370 8.171 ( -0.203 3.490 0.000) 3.496 8.234 ( 5.070 3.644 0.000) 6.244 8.239 ( -1.320 -2.453 0.000) 2.786 8.436 ( 1.528 3.986 0.000) 4.269 8.594 ( -2.732 -0.114 0.000) 2.734 8.730 ( 0.346 -6.787 0.000) 6.796 8.740 ( -9.664 -0.459 0.000) 9.675 8.949 ( 8.647 -9.253 0.000) 12.665 9.157 ( -0.751 3.644 0.000) 3.721 9.306 ( -4.355 1.646 0.000) 4.655 9.553 ( 2.146 -2.660 0.000) 3.418 9.582 ( 3.467 -3.581 0.000) 4.984 10.043 ( 1.274 5.177 0.000) 5.332 10.056 ( -8.778 14.992 0.000) 17.372 10.161 ( 0.003 1.202 0.000) 1.202 10.466 ( 18.512 0.186 0.000) 18.513 11.099 ( -3.507 -2.702 0.000) 4.428 11.100 ( 3.494 -7.624 0.000) 8.386 11.703 ( 2.053 6.064 0.000) 6.403 11.758 ( -0.419 3.631 0.000) 3.655 11.843 ( 2.141 0.744 0.000) 2.267 11.919 ( -0.245 -0.145 0.000) 0.285 12.199 ( -0.378 -1.159 0.000) 1.219 12.200 ( 2.828 2.457 0.000) 3.746 12.439 ( -1.640 -3.763 0.000) 4.105 12.665 ( -2.155 -3.254 0.000) 3.903 12.920 ( -5.909 10.840 0.000) 12.346 13.026 ( -2.850 2.381 0.000) 3.713 13.089 ( -5.748 6.585 0.000) 8.741 13.174 ( 7.890 0.610 0.000) 7.914 13.402 ( -6.815 12.406 0.000) 14.154 13.679 ( 3.417 -7.108 0.000) 7.886 13.697 ( 16.405 0.489 0.000) 16.413 14.418 ( -13.203 -5.641 0.000) 14.358 14.492 ( -1.963 -3.323 0.000) 3.859 14.578 ( -2.750 -10.459 0.000) 10.815 15.233 ( -1.000 -12.041 0.000) 12.083 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( -1.092 1.891 0.000) 2.184 2.306 ( -0.370 0.641 0.000) 0.740 2.437 ( -0.357 0.618 0.000) 0.714 2.450 ( -0.483 0.837 0.000) 0.967 2.501 ( -1.353 2.343 0.000) 2.706 2.562 ( 0.266 -0.461 0.000) 0.532 2.591 ( -2.104 3.644 0.000) 4.208 2.613 ( -0.581 1.007 0.000) 1.163 2.746 ( -0.540 0.936 0.000) 1.081 2.772 ( -1.201 2.081 0.000) 2.403 2.796 ( -1.187 2.056 0.000) 2.374 2.869 ( 1.375 -2.382 0.000) 2.750 2.907 ( -0.841 1.457 0.000) 1.682 2.968 ( -0.725 1.255 0.000) 1.449 2.985 ( 1.294 -2.241 0.000) 2.587 3.240 ( 1.513 -2.621 0.000) 3.027 3.314 ( -1.417 2.455 0.000) 2.834 3.439 ( 2.268 -3.929 0.000) 4.536 3.848 ( -1.913 3.314 0.000) 3.826 3.851 ( -0.079 0.137 0.000) 0.158 3.960 ( 1.216 -2.106 0.000) 2.432 4.074 ( -3.647 6.317 0.000) 7.294 4.115 ( -7.607 13.176 0.000) 15.215 4.220 ( -4.633 8.024 0.000) 9.265 4.431 ( -9.695 16.792 0.000) 19.390 4.496 ( -3.222 5.581 0.000) 6.445 4.631 ( 3.112 -5.390 0.000) 6.224 4.675 ( -4.167 7.217 0.000) 8.334 4.735 ( 0.520 -0.901 0.000) 1.040 4.768 ( 0.152 -0.263 0.000) 0.304 4.923 ( 1.714 -2.968 0.000) 3.427 5.042 ( 1.087 -1.882 0.000) 2.174 5.056 ( 2.848 -4.934 0.000) 5.697 5.192 ( 5.645 -9.777 0.000) 11.289 5.456 ( 4.908 -8.500 0.000) 9.815 5.645 ( -2.103 3.643 0.000) 4.206 5.668 ( 10.150 -17.580 0.000) 20.300 5.711 ( -0.982 1.700 0.000) 1.963 5.795 ( 1.991 -3.449 0.000) 3.983 6.017 ( 2.632 -4.558 0.000) 5.264 6.046 ( -2.344 4.060 0.000) 4.689 6.141 ( 0.503 -0.872 0.000) 1.007 6.172 ( 3.116 -5.396 0.000) 6.231 6.249 ( 0.584 -1.011 0.000) 1.167 6.678 ( -6.371 11.036 0.000) 12.743 6.876 ( -6.155 10.661 0.000) 12.310 6.916 ( -5.385 9.327 0.000) 10.770 7.070 ( -7.314 12.668 0.000) 14.628 7.217 ( 3.507 -6.074 0.000) 7.013 7.372 ( 5.172 -8.959 0.000) 10.345 7.642 ( -3.427 5.936 0.000) 6.854 7.705 ( 5.957 -10.319 0.000) 11.915 7.891 ( 2.459 -4.260 0.000) 4.919 8.187 ( -1.406 2.434 0.000) 2.811 8.216 ( 0.699 -1.211 0.000) 1.398 8.310 ( -1.161 2.011 0.000) 2.322 8.542 ( -1.719 2.978 0.000) 3.439 8.562 ( -0.519 0.899 0.000) 1.038 8.569 ( -0.576 0.997 0.000) 1.151 8.700 ( 2.956 -5.121 0.000) 5.913 8.979 ( 7.344 -12.721 0.000) 14.689 9.175 ( -3.071 5.319 0.000) 6.142 9.266 ( -1.587 2.749 0.000) 3.174 9.561 ( 2.675 -4.634 0.000) 5.350 9.595 ( 3.005 -5.204 0.000) 6.009 10.060 ( -9.541 16.525 0.000) 19.081 10.088 ( -2.652 4.593 0.000) 5.303 10.162 ( -0.545 0.943 0.000) 1.089 10.686 ( 4.236 -7.337 0.000) 8.473 10.989 ( 2.809 -4.866 0.000) 5.618 11.093 ( 5.693 -9.860 0.000) 11.386 11.748 ( -2.558 4.430 0.000) 5.116 11.782 ( -2.988 5.175 0.000) 5.976 11.894 ( -0.027 0.047 0.000) 0.054 11.914 ( 0.199 -0.345 0.000) 0.398 12.158 ( 2.533 -4.387 0.000) 5.065 12.261 ( -0.412 0.714 0.000) 0.824 12.387 ( 1.176 -2.036 0.000) 2.351 12.626 ( 0.302 -0.523 0.000) 0.604 12.928 ( -7.080 12.263 0.000) 14.160 13.014 ( -2.535 4.391 0.000) 5.071 13.072 ( -6.508 11.272 0.000) 13.016 13.263 ( 2.455 -4.252 0.000) 4.910 13.381 ( -7.700 13.336 0.000) 15.400 13.670 ( 6.021 -10.429 0.000) 12.043 13.918 ( 5.423 -9.394 0.000) 10.847 14.209 ( -4.572 7.919 0.000) 9.144 14.459 ( 0.613 -1.062 0.000) 1.226 14.499 ( 3.648 -6.318 0.000) 7.296 15.160 ( 6.234 -10.798 0.000) 12.469 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 3.027 5.243 0.000) 6.055 2.322 ( -1.127 -1.952 0.000) 2.254 2.435 ( 1.797 3.112 0.000) 3.593 2.466 ( -0.315 -0.545 0.000) 0.630 2.491 ( 4.420 7.655 0.000) 8.840 2.568 ( 0.340 0.588 0.000) 0.679 2.625 ( 0.263 0.455 0.000) 0.526 2.656 ( -1.899 -3.289 0.000) 3.798 2.754 ( 1.243 2.152 0.000) 2.485 2.796 ( 1.030 1.785 0.000) 2.061 2.825 ( -0.834 -1.444 0.000) 1.668 2.832 ( -1.059 -1.835 0.000) 2.119 2.938 ( 0.119 0.205 0.000) 0.237 2.945 ( -1.081 -1.872 0.000) 2.161 2.987 ( 0.281 0.486 0.000) 0.562 3.210 ( -0.860 -1.490 0.000) 1.720 3.359 ( 0.968 1.677 0.000) 1.937 3.373 ( 0.838 1.452 0.000) 1.676 3.823 ( 3.605 6.244 0.000) 7.210 3.917 ( -1.899 -3.289 0.000) 3.798 3.930 ( -1.648 -2.855 0.000) 3.297 4.180 ( 2.827 4.897 0.000) 5.655 4.261 ( 0.341 0.590 0.000) 0.681 4.386 ( 3.180 5.509 0.000) 6.361 4.400 ( 5.937 10.283 0.000) 11.874 4.616 ( 6.296 10.906 0.000) 12.593 4.662 ( -3.948 -6.838 0.000) 7.895 4.725 ( 3.266 5.657 0.000) 6.533 4.750 ( 0.251 0.434 0.000) 0.502 4.781 ( -1.307 -2.264 0.000) 2.614 4.999 ( -1.774 -3.072 0.000) 3.547 5.003 ( -1.406 -2.435 0.000) 2.811 5.011 ( 5.467 9.470 0.000) 10.934 5.039 ( -1.782 -3.087 0.000) 3.564 5.161 ( 3.794 6.572 0.000) 7.589 5.551 ( -14.852 -25.725 0.000) 29.704 5.660 ( 3.156 5.467 0.000) 6.313 5.762 ( -2.442 -4.230 0.000) 4.885 5.806 ( 1.398 2.422 0.000) 2.797 5.886 ( 0.939 1.626 0.000) 1.878 6.099 ( 1.389 2.406 0.000) 2.779 6.127 ( -0.041 -0.071 0.000) 0.082 6.148 ( -6.817 -11.808 0.000) 13.635 6.244 ( 0.359 0.621 0.000) 0.717 6.789 ( 7.111 12.316 0.000) 14.222 6.975 ( 9.470 16.402 0.000) 18.939 7.086 ( -0.765 -1.326 0.000) 1.531 7.135 ( -2.697 -4.672 0.000) 5.394 7.195 ( -2.774 -4.804 0.000) 5.548 7.342 ( -1.830 -3.170 0.000) 3.660 7.495 ( -4.534 -7.852 0.000) 9.067 7.739 ( 1.096 1.899 0.000) 2.192 7.814 ( -1.308 -2.266 0.000) 2.616 8.203 ( -0.607 -1.052 0.000) 1.215 8.218 ( 0.659 1.141 0.000) 1.317 8.329 ( 2.291 3.968 0.000) 4.582 8.529 ( 3.790 6.564 0.000) 7.579 8.591 ( 0.052 0.091 0.000) 0.105 8.634 ( -1.632 -2.826 0.000) 3.263 8.712 ( -3.907 -6.766 0.000) 7.813 8.744 ( -3.131 -5.423 0.000) 6.262 9.237 ( 2.364 4.094 0.000) 4.728 9.313 ( -0.811 -1.405 0.000) 1.622 9.510 ( -0.854 -1.479 0.000) 1.708 9.513 ( -1.181 -2.045 0.000) 2.362 10.136 ( 2.130 3.689 0.000) 4.259 10.181 ( 0.026 0.045 0.000) 0.052 10.332 ( 5.550 9.612 0.000) 11.099 10.498 ( 1.767 3.061 0.000) 3.534 10.947 ( -5.160 -8.937 0.000) 10.319 10.986 ( -1.914 -3.315 0.000) 3.828 11.835 ( 3.025 5.240 0.000) 6.051 11.843 ( 2.049 3.549 0.000) 4.098 11.850 ( 0.612 1.060 0.000) 1.225 11.905 ( -0.738 -1.279 0.000) 1.477 12.109 ( -3.321 -5.751 0.000) 6.641 12.270 ( 2.387 4.134 0.000) 4.774 12.366 ( -2.099 -3.636 0.000) 4.198 12.622 ( -0.650 -1.126 0.000) 1.300 13.056 ( 2.044 3.540 0.000) 4.087 13.125 ( -0.761 -1.318 0.000) 1.522 13.159 ( 3.178 5.505 0.000) 6.357 13.245 ( 4.817 8.343 0.000) 9.634 13.505 ( -5.220 -9.041 0.000) 10.440 13.631 ( 1.360 2.356 0.000) 2.721 13.696 ( 2.618 4.535 0.000) 5.237 14.357 ( -1.131 -1.960 0.000) 2.263 14.404 ( -2.714 -4.701 0.000) 5.428 14.448 ( -0.633 -1.097 0.000) 1.266 15.023 ( -4.162 -7.209 0.000) 8.324 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 0.000 29.327) 29.327 0.520 ( 0.000 0.000 29.327) 29.327 0.971 ( -0.000 0.000 53.539) 53.539 1.486 ( 0.000 0.000 -24.762) 24.762 1.486 ( -0.000 0.000 -24.762) 24.762 2.200 ( 0.000 0.000 15.577) 15.577 2.200 ( -0.000 0.000 15.577) 15.577 2.409 ( 0.000 0.000 -19.208) 19.208 2.597 ( -0.000 -0.000 -7.099) 7.099 2.597 ( 0.000 0.000 -7.099) 7.099 2.693 ( -0.000 -0.000 -3.065) 3.065 2.747 ( 0.000 -0.000 -2.868) 2.868 2.865 ( -0.000 -0.000 3.845) 3.845 2.999 ( 0.000 0.000 3.449) 3.449 2.999 ( -0.000 0.000 3.449) 3.449 3.009 ( 0.000 0.000 -3.272) 3.272 3.100 ( 0.000 0.000 -1.583) 1.583 3.100 ( -0.000 0.000 -1.583) 1.583 3.591 ( -0.000 0.000 5.078) 5.078 3.686 ( 0.000 0.000 1.651) 1.651 3.686 ( -0.000 0.000 1.651) 1.651 3.818 ( 0.000 -0.000 -5.642) 5.642 3.818 ( -0.000 -0.000 -5.642) 5.642 3.907 ( 0.000 0.000 -11.717) 11.717 4.018 ( 0.000 0.000 1.641) 1.641 4.018 ( -0.000 0.000 1.641) 1.641 4.026 ( 0.000 -0.000 2.896) 2.896 4.026 ( -0.000 0.000 2.896) 2.896 4.296 ( -0.000 0.000 3.540) 3.540 4.430 ( 0.000 0.000 13.421) 13.421 4.710 ( 0.000 0.000 -24.036) 24.036 4.809 ( 0.000 -0.000 3.373) 3.373 4.809 ( -0.000 0.000 3.373) 3.373 4.854 ( 0.000 0.000 -8.644) 8.644 4.944 ( 0.000 0.000 -2.503) 2.503 4.944 ( 0.000 0.000 -2.503) 2.503 5.532 ( -0.000 0.000 4.319) 4.319 5.673 ( 0.000 0.000 -2.441) 2.441 5.897 ( 0.000 -0.000 4.345) 4.345 5.897 ( 0.000 0.000 4.345) 4.345 5.992 ( -0.000 0.000 40.092) 40.092 6.179 ( -0.000 -0.000 -9.038) 9.038 6.179 ( 0.000 -0.000 -9.038) 9.038 7.168 ( -0.000 -0.000 7.794) 7.794 7.168 ( 0.000 -0.000 7.794) 7.794 7.237 ( -0.000 0.000 -27.250) 27.250 7.463 ( -0.000 -0.000 -6.622) 6.622 7.463 ( 0.000 0.000 -6.622) 6.622 7.821 ( 0.000 -0.000 1.749) 1.749 7.821 ( 0.000 0.000 1.749) 1.749 7.902 ( 0.000 -0.000 8.245) 8.245 7.908 ( 0.000 0.000 -2.602) 2.602 7.908 ( 0.000 0.000 -2.602) 2.602 8.039 ( 0.000 0.000 -1.091) 1.091 8.112 ( 0.000 0.000 3.956) 3.956 8.112 ( 0.000 0.000 3.956) 3.956 8.260 ( 0.000 -0.000 -3.143) 3.143 8.260 ( 0.000 0.000 -3.143) 3.143 8.767 ( -0.000 0.000 11.266) 11.266 8.767 ( -0.000 0.000 11.266) 11.266 9.119 ( 0.000 0.000 -3.219) 3.219 9.119 ( 0.000 -0.000 -3.219) 3.219 9.372 ( 0.000 0.000 0.308) 0.308 9.372 ( 0.000 0.000 0.308) 0.308 9.560 ( -0.000 0.000 -11.423) 11.423 9.560 ( 0.000 0.000 -11.423) 11.423 10.024 ( -0.000 0.000 1.867) 1.867 10.145 ( 0.000 0.000 -4.125) 4.125 10.768 ( -0.000 0.000 15.011) 15.011 10.768 ( 0.000 0.000 15.011) 15.011 11.069 ( 0.000 0.000 10.317) 10.317 11.373 ( 0.000 0.000 -15.894) 15.894 11.373 ( 0.000 -0.000 -15.894) 15.894 11.449 ( 0.000 -0.000 -7.285) 7.285 12.063 ( 0.000 0.000 12.478) 12.478 12.063 ( 0.000 0.000 12.478) 12.478 12.471 ( -0.000 0.000 -9.096) 9.096 12.471 ( -0.000 0.000 -9.096) 9.096 12.883 ( 0.000 0.000 5.341) 5.341 12.883 ( -0.000 0.000 5.341) 5.341 13.018 ( -0.000 0.000 -0.572) 0.572 13.018 ( 0.000 0.000 -0.721) 0.721 13.035 ( 0.000 0.000 -2.432) 2.432 13.035 ( 0.000 -0.000 -2.432) 2.432 13.234 ( 0.000 -0.000 2.325) 2.325 13.311 ( -0.000 -0.000 -1.279) 1.279 15.082 ( -0.000 0.000 4.188) 4.188 15.310 ( 0.000 0.000 -7.517) 7.517 15.553 ( 0.000 -0.000 5.511) 5.511 15.687 ( 0.000 0.000 -1.947) 1.947 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 18.839 10.877 19.087) 28.940 0.837 ( 19.090 11.021 21.187) 30.574 1.368 ( 30.609 17.672 33.350) 48.595 1.580 ( 7.792 4.499 -22.479) 24.213 1.628 ( 10.842 6.260 -21.742) 25.089 2.246 ( 3.898 2.250 14.634) 15.310 2.268 ( 4.949 2.857 13.287) 14.464 2.468 ( 4.873 2.814 -12.633) 13.830 2.625 ( 1.504 0.869 -6.376) 6.609 2.625 ( 2.208 1.275 -6.859) 7.318 2.711 ( 1.923 1.110 -5.030) 5.499 2.718 ( -1.631 -0.942 -1.729) 2.557 2.869 ( 1.712 0.988 5.012) 5.387 2.992 ( -0.654 -0.378 3.248) 3.335 3.015 ( 1.046 0.604 1.560) 1.973 3.030 ( 1.950 1.126 -3.284) 3.982 3.084 ( -1.393 -0.804 -1.411) 2.139 3.089 ( -0.814 -0.470 -1.286) 1.593 3.631 ( 2.911 1.681 2.600) 4.250 3.681 ( -5.855 -3.380 10.904) 12.830 3.719 ( 2.947 1.701 3.567) 4.930 3.793 ( -0.710 -0.410 -6.316) 6.369 3.796 ( 4.801 2.772 1.578) 5.764 3.883 ( 5.336 3.081 -5.250) 8.095 3.970 ( 2.913 1.682 -6.858) 7.639 4.013 ( 0.164 0.095 3.537) 3.542 4.066 ( 2.951 1.704 -3.493) 4.880 4.070 ( 4.339 2.505 -1.736) 5.302 4.468 ( 3.161 1.825 12.081) 12.621 4.545 ( -4.589 -2.650 -5.137) 7.380 4.633 ( 8.364 4.829 -10.260) 14.090 4.806 ( -0.259 -0.149 3.513) 3.526 4.864 ( 0.772 0.446 -7.373) 7.426 4.978 ( 3.176 1.834 -3.711) 5.217 4.980 ( 6.493 3.749 -2.583) 7.930 5.024 ( 5.576 3.219 -1.971) 6.734 5.559 ( 2.271 1.311 4.612) 5.305 5.712 ( 3.348 1.933 -2.870) 4.814 5.756 ( -5.315 -3.069 10.363) 12.044 5.877 ( -1.508 -0.871 4.800) 5.106 6.148 ( -2.835 -1.637 -11.520) 11.977 6.163 ( -1.375 -0.794 -8.856) 8.998 6.169 ( 8.920 5.150 26.307) 28.252 7.054 ( -6.878 -3.971 -3.731) 8.774 7.148 ( -1.827 -1.055 7.456) 7.748 7.245 ( -0.800 -0.462 -8.098) 8.150 7.429 ( -3.014 -1.740 -6.252) 7.155 7.472 ( 0.218 0.126 -6.836) 6.841 7.690 ( -6.944 -4.009 5.180) 9.546 7.724 ( -7.197 -4.155 2.864) 8.790 7.780 ( -3.385 -1.954 2.570) 4.677 7.908 ( -0.035 -0.020 -3.349) 3.350 8.032 ( -3.551 -2.050 9.198) 10.070 8.056 ( 2.721 1.571 4.845) 5.774 8.109 ( -0.211 -0.122 3.180) 3.190 8.255 ( -0.348 -0.201 -3.404) 3.428 8.285 ( 11.533 6.659 0.623) 13.332 8.346 ( 5.180 2.990 -1.429) 6.149 8.760 ( -0.561 -0.324 11.831) 11.849 8.874 ( 6.136 3.543 -14.220) 15.887 9.002 ( -4.808 -2.776 -7.529) 9.354 9.106 ( -1.104 -0.638 -3.040) 3.297 9.350 ( -1.659 -0.958 0.861) 2.100 9.371 ( 0.486 0.281 0.753) 0.939 9.511 ( 0.294 0.170 -6.378) 6.387 9.575 ( 1.157 0.668 -11.904) 11.979 10.014 ( -8.213 -4.742 4.843) 10.648 10.049 ( -0.740 -0.428 -3.210) 3.321 10.711 ( -3.913 -2.259 16.893) 17.487 10.791 ( 1.913 1.105 14.827) 14.991 11.083 ( 1.749 1.010 5.588) 5.942 11.390 ( 1.427 0.824 -15.824) 15.910 11.434 ( 3.472 2.005 -11.131) 11.831 11.507 ( 5.706 3.294 -7.792) 10.204 12.063 ( 0.062 0.036 12.465) 12.465 12.098 ( 1.072 0.619 14.000) 14.054 12.414 ( -13.496 -7.792 18.804) 24.423 12.469 ( -0.081 -0.047 -9.086) 9.087 12.574 ( 1.971 1.138 -6.166) 6.572 12.790 ( 0.489 0.283 0.581) 0.811 12.882 ( -0.083 -0.048 5.463) 5.464 13.038 ( 0.261 0.151 -2.514) 2.532 13.081 ( 3.257 1.881 1.928) 4.227 13.192 ( 6.978 4.029 -3.045) 8.614 13.322 ( 2.620 1.512 2.718) 4.067 13.490 ( 0.693 0.400 -5.934) 5.988 15.044 ( -3.252 -1.878 6.563) 7.562 15.395 ( -4.896 -2.827 -1.377) 5.819 15.500 ( -0.907 -0.524 -10.686) 10.737 15.559 ( -8.863 -5.117 -3.208) 10.726 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 21.357 12.330 11.026) 27.014 1.282 ( 19.521 11.270 14.473) 26.787 1.811 ( 11.747 6.782 -17.232) 21.930 1.894 ( 11.284 6.515 -16.694) 21.177 2.123 ( 31.681 18.291 14.637) 39.402 2.369 ( 3.119 1.801 7.963) 8.740 2.369 ( 6.611 3.817 11.963) 14.191 2.584 ( 3.887 2.244 -0.074) 4.489 2.630 ( -0.259 -0.150 -3.882) 3.894 2.681 ( -0.935 -0.540 0.534) 1.205 2.694 ( 3.526 2.035 -6.329) 7.525 2.836 ( 9.039 5.219 -8.549) 13.492 2.954 ( 4.577 2.643 3.101) 6.128 2.964 ( -1.904 -1.099 2.737) 3.510 3.034 ( -3.011 -1.739 -0.981) 3.613 3.036 ( 0.774 0.447 0.708) 1.141 3.045 ( -1.725 -0.996 -1.348) 2.405 3.119 ( 4.410 2.546 -3.379) 6.112 3.598 ( -1.505 -0.869 8.937) 9.104 3.695 ( 2.431 1.404 -0.895) 2.947 3.764 ( 0.484 0.279 -2.794) 2.849 3.850 ( 5.178 2.989 2.422) 6.451 3.962 ( 4.114 2.375 -5.983) 7.639 3.992 ( -0.112 -0.065 -0.999) 1.007 4.037 ( 9.326 5.384 -4.734) 11.764 4.046 ( 2.971 1.716 5.943) 6.862 4.177 ( 9.339 5.392 -12.811) 16.746 4.230 ( 8.633 4.984 -6.758) 12.043 4.548 ( 4.350 2.512 11.214) 12.288 4.557 ( 4.006 2.313 7.437) 8.758 4.764 ( 4.833 2.790 -0.134) 5.582 4.801 ( 0.019 0.011 3.243) 3.243 4.886 ( 1.278 0.738 -3.682) 3.966 5.049 ( 0.566 0.327 6.641) 6.673 5.092 ( 6.651 3.840 -5.534) 9.467 5.165 ( 7.191 4.152 -1.706) 8.477 5.615 ( 1.492 0.862 6.054) 6.295 5.716 ( 1.133 0.654 -5.569) 5.721 5.794 ( 2.389 1.379 -1.187) 3.003 5.880 ( 4.299 2.482 2.279) 5.462 6.046 ( -5.882 -3.396 -16.795) 18.116 6.117 ( -2.564 -1.480 -7.985) 8.516 6.342 ( 5.669 3.273 21.595) 22.566 6.891 ( -7.087 -4.092 4.739) 9.457 7.077 ( -4.635 -2.676 6.443) 8.376 7.201 ( -3.326 -1.920 -5.244) 6.500 7.322 ( -6.465 -3.732 -5.472) 9.255 7.414 ( -6.318 -3.648 -4.380) 8.510 7.452 ( -13.070 -7.546 4.844) 15.850 7.637 ( -0.716 -0.413 -2.190) 2.341 7.685 ( -4.488 -2.591 4.412) 6.806 7.877 ( -6.546 -3.779 10.114) 12.626 7.905 ( -0.264 -0.152 -5.014) 5.024 8.104 ( -0.205 -0.119 1.450) 1.469 8.147 ( 4.292 2.478 6.087) 7.849 8.246 ( -0.384 -0.222 -3.784) 3.810 8.429 ( -3.944 -2.277 -9.731) 10.744 8.540 ( 9.541 5.508 -6.155) 12.619 8.745 ( -0.626 -0.361 13.046) 13.066 8.777 ( 4.851 2.801 8.436) 10.126 9.073 ( -1.690 -0.976 -2.539) 3.202 9.207 ( 8.002 4.620 -16.764) 19.141 9.306 ( -2.022 -1.167 2.003) 3.076 9.360 ( -2.142 -1.237 2.776) 3.718 9.602 ( 1.021 0.589 -12.873) 12.926 9.614 ( 6.218 3.590 -8.312) 10.984 9.862 ( -2.756 -1.591 6.503) 7.240 9.997 ( -1.366 -0.789 -7.770) 7.929 10.639 ( -1.845 -1.065 19.764) 19.878 10.848 ( 2.878 1.662 14.357) 14.737 11.161 ( 4.878 2.816 -0.689) 5.674 11.432 ( 2.143 1.237 -15.655) 15.849 11.511 ( 3.511 2.027 -4.776) 6.265 11.673 ( 7.967 4.600 -9.315) 13.092 12.037 ( -5.087 -2.937 15.050) 16.156 12.066 ( 0.170 0.098 12.432) 12.434 12.307 ( 0.507 0.293 13.729) 13.741 12.468 ( -0.015 -0.009 -9.095) 9.095 12.554 ( -1.759 -1.016 -3.613) 4.145 12.880 ( -0.140 -0.081 5.777) 5.780 12.956 ( 9.024 5.210 -11.736) 15.694 13.045 ( 0.344 0.199 -2.701) 2.730 13.155 ( 1.349 0.779 1.756) 2.348 13.241 ( 0.266 0.154 -2.527) 2.546 13.380 ( -3.325 -1.920 3.815) 5.412 13.504 ( 7.122 4.112 -2.187) 8.509 14.940 ( -5.876 -3.393 10.869) 12.813 15.178 ( -11.321 -6.536 2.408) 13.293 15.213 ( -16.630 -9.601 -1.722) 19.279 15.528 ( -1.450 -0.837 -13.414) 13.518 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 17.111 9.879 8.663) 21.574 1.726 ( 19.706 11.377 6.743) 23.733 2.087 ( 12.043 6.953 -11.272) 17.901 2.123 ( 8.678 5.010 -11.413) 15.188 2.405 ( 0.329 0.190 4.385) 4.401 2.515 ( 0.770 0.445 -1.398) 1.657 2.531 ( 7.220 4.168 8.071) 11.604 2.630 ( 0.063 0.037 1.038) 1.040 2.657 ( 0.942 0.544 -0.145) 1.097 2.768 ( 2.340 1.351 -5.052) 5.729 2.856 ( 18.187 10.500 4.873) 21.558 2.901 ( -3.518 -2.031 2.136) 4.589 2.946 ( -4.682 -2.703 -0.565) 5.436 2.991 ( -0.695 -0.401 -0.590) 0.996 3.002 ( -1.170 -0.676 -0.731) 1.537 3.041 ( 4.204 2.427 -0.362) 4.868 3.122 ( 9.229 5.329 -0.167) 10.658 3.226 ( 4.518 2.609 -3.397) 6.226 3.605 ( 2.313 1.335 7.263) 7.738 3.737 ( 1.223 0.706 -0.994) 1.727 3.780 ( 1.030 0.595 -3.553) 3.747 3.933 ( 1.635 0.944 2.062) 2.796 3.952 ( -2.380 -1.374 -12.136) 12.443 3.985 ( -0.309 -0.178 0.807) 0.883 4.167 ( 7.244 4.182 7.352) 11.136 4.307 ( 12.237 7.065 -3.399) 14.533 4.424 ( 7.607 4.392 -6.154) 10.725 4.491 ( 14.840 8.568 -9.105) 19.404 4.611 ( 0.095 0.055 21.738) 21.738 4.620 ( 1.326 0.766 0.597) 1.643 4.813 ( 0.750 0.433 -2.202) 2.366 4.923 ( 9.733 5.619 8.278) 13.958 4.941 ( 4.018 2.320 5.497) 7.193 5.121 ( 8.088 4.669 5.305) 10.741 5.268 ( 8.423 4.863 -6.914) 11.934 5.369 ( 10.913 6.300 -6.001) 13.957 5.576 ( -4.292 -2.478 8.998) 10.272 5.715 ( -3.692 -2.131 -15.391) 15.971 5.880 ( 4.857 2.804 -1.752) 5.875 5.921 ( -3.326 -1.920 -18.919) 19.305 6.028 ( 3.057 1.765 -3.280) 4.819 6.083 ( 4.943 2.854 -2.476) 6.221 6.416 ( 0.993 0.573 18.832) 18.867 6.738 ( -6.312 -3.644 15.322) 16.967 6.928 ( -8.415 -4.858 5.275) 11.056 7.011 ( -15.082 -8.708 0.653) 17.427 7.136 ( -9.683 -5.591 -4.777) 12.159 7.165 ( -12.683 -7.322 -0.042) 14.645 7.265 ( -3.391 -1.958 -5.801) 6.999 7.594 ( -3.141 -1.813 6.111) 7.106 7.601 ( -3.611 -2.085 -8.919) 9.846 7.797 ( -0.292 -0.169 4.902) 4.914 7.898 ( -0.309 -0.178 -6.629) 6.638 8.100 ( -0.099 -0.057 -0.214) 0.242 8.148 ( -4.629 -2.673 -10.444) 11.732 8.239 ( -0.232 -0.134 -3.871) 3.881 8.386 ( 4.481 2.587 9.079) 10.450 8.722 ( 5.723 3.304 -2.620) 7.108 8.734 ( -0.321 -0.185 14.133) 14.137 8.994 ( 7.715 4.454 6.320) 10.923 9.035 ( -1.588 -0.917 -1.848) 2.603 9.190 ( -3.601 -2.079 6.746) 7.925 9.263 ( -1.651 -0.953 2.904) 3.473 9.381 ( 2.154 1.244 -10.432) 10.725 9.618 ( 0.388 0.224 -13.636) 13.643 9.687 ( 0.757 0.437 -8.115) 8.162 9.857 ( 2.277 1.315 5.638) 6.221 10.133 ( 10.499 6.061 -8.066) 14.561 10.637 ( 1.976 1.141 14.801) 14.976 10.913 ( 2.656 1.533 13.795) 14.131 11.280 ( 4.826 2.786 -9.327) 10.865 11.481 ( 1.960 1.132 -15.457) 15.622 11.598 ( 4.359 2.517 2.329) 5.546 11.852 ( 6.202 3.581 -6.135) 9.430 11.938 ( -1.667 -0.962 10.315) 10.493 12.071 ( 0.257 0.149 12.391) 12.394 12.311 ( -0.761 -0.439 3.915) 4.012 12.469 ( 0.114 0.066 -9.163) 9.164 12.548 ( 1.195 0.690 5.709) 5.874 12.876 ( -0.146 -0.084 6.154) 6.157 13.016 ( -5.082 -2.934 -4.783) 7.571 13.052 ( 0.256 0.148 -2.882) 2.898 13.091 ( -9.851 -5.688 1.377) 11.458 13.201 ( 3.850 2.223 -6.447) 7.831 13.482 ( 9.524 5.499 -0.540) 11.011 13.671 ( 6.742 3.893 -5.612) 9.597 14.734 ( -13.882 -8.015 4.994) 16.789 14.837 ( -13.625 -7.866 2.792) 15.978 14.965 ( -6.743 -3.893 8.163) 11.281 15.465 ( -3.641 -2.102 -10.836) 11.623 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 12.232 7.062 4.962) 14.970 2.139 ( 16.286 9.403 3.800) 19.186 2.286 ( 5.355 3.092 -5.934) 8.570 2.342 ( 9.935 5.736 -5.990) 12.941 2.389 ( -1.536 -0.887 2.182) 2.812 2.484 ( -2.152 -1.242 -2.104) 3.256 2.616 ( -0.743 -0.429 1.582) 1.799 2.671 ( 3.934 2.271 3.052) 5.472 2.682 ( 0.938 0.542 -1.714) 2.028 2.725 ( -6.610 -3.817 -0.111) 7.634 2.829 ( -4.656 -2.688 0.203) 5.380 2.861 ( 0.201 0.116 -0.906) 0.935 2.937 ( -1.476 -0.852 0.001) 1.704 2.953 ( -1.860 -1.074 -0.761) 2.279 3.067 ( -0.348 -0.201 2.347) 2.381 3.166 ( 5.069 2.927 -1.927) 6.162 3.314 ( 3.848 2.222 0.495) 4.471 3.379 ( 10.097 5.829 -2.596) 11.944 3.714 ( 6.856 3.958 4.439) 9.076 3.753 ( 0.347 0.201 -0.199) 0.448 3.805 ( 0.886 0.511 -3.390) 3.540 3.894 ( -2.452 -1.415 -8.262) 8.733 3.943 ( -0.256 -0.148 1.806) 1.830 3.984 ( 0.182 0.105 1.689) 1.702 4.334 ( 6.788 3.919 5.454) 9.549 4.422 ( -5.600 -3.233 14.508) 15.884 4.522 ( 0.017 0.010 -0.954) 0.954 4.595 ( 6.846 3.953 2.063) 8.170 4.657 ( 2.755 1.590 -4.603) 5.595 4.823 ( 0.115 0.066 -9.200) 9.201 4.884 ( 13.965 8.063 4.156) 16.652 5.062 ( 5.941 3.430 11.444) 13.343 5.129 ( 7.029 4.058 2.039) 8.368 5.408 ( -1.488 -0.859 1.274) 2.139 5.411 ( 12.213 7.051 -6.136) 15.380 5.511 ( 4.172 2.408 2.041) 5.232 5.563 ( -4.362 -2.518 -12.766) 13.724 5.678 ( 15.329 8.850 -3.637) 18.070 5.872 ( -4.756 -2.746 -9.312) 10.811 5.906 ( 1.711 0.988 -16.675) 16.791 6.148 ( 9.486 5.477 5.092) 12.079 6.311 ( 11.468 6.621 -3.398) 13.672 6.405 ( -1.715 -0.990 19.704) 19.803 6.602 ( -16.404 -9.471 6.084) 19.895 6.610 ( -7.689 -4.439 15.595) 17.946 6.704 ( -10.694 -6.174 4.816) 13.255 6.819 ( -16.334 -9.431 0.895) 18.882 6.889 ( -11.768 -6.794 -4.082) 14.188 7.265 ( 2.291 1.323 -9.477) 9.840 7.496 ( -4.840 -2.794 -11.827) 13.081 7.545 ( -1.297 -0.749 6.812) 6.974 7.819 ( 1.384 0.799 -1.417) 2.135 7.892 ( -0.211 -0.122 -7.659) 7.663 8.059 ( -2.566 -1.481 -13.349) 13.673 8.099 ( -0.018 -0.011 -1.255) 1.255 8.236 ( -0.097 -0.056 -3.791) 3.792 8.523 ( 5.973 3.449 12.885) 14.615 8.730 ( -0.044 -0.025 14.809) 14.809 8.783 ( -0.137 -0.079 4.395) 4.398 8.979 ( -3.594 -2.075 5.036) 6.526 9.005 ( -0.972 -0.561 -1.207) 1.648 9.234 ( -0.888 -0.513 3.266) 3.423 9.280 ( 6.354 3.668 9.655) 12.126 9.397 ( -0.100 -0.058 -14.197) 14.197 9.621 ( -0.015 -0.009 -14.029) 14.029 9.710 ( 1.352 0.780 -4.551) 4.811 9.937 ( 3.417 1.973 7.555) 8.523 10.317 ( 4.543 2.623 4.249) 6.751 10.734 ( 5.647 3.260 -4.933) 8.176 10.962 ( 1.547 0.893 13.349) 13.468 11.351 ( 1.300 0.751 -18.782) 18.842 11.517 ( 1.130 0.652 -15.295) 15.351 11.718 ( 5.643 3.258 12.541) 14.133 11.836 ( -2.231 -1.288 9.745) 10.079 12.077 ( 0.203 0.117 12.348) 12.350 12.078 ( 8.028 4.635 -4.676) 10.383 12.296 ( 0.417 0.241 -4.811) 4.835 12.472 ( 0.129 0.074 -9.258) 9.259 12.558 ( -2.216 -1.279 11.105) 11.396 12.805 ( -9.311 -5.376 2.969) 11.153 12.873 ( -0.092 -0.053 6.448) 6.449 12.925 ( -5.103 -2.946 1.039) 5.983 13.057 ( 0.118 0.068 -2.994) 2.997 13.279 ( 2.453 1.416 -7.945) 8.435 13.700 ( 8.452 4.880 -6.186) 11.555 13.807 ( 5.326 3.075 -6.962) 9.289 14.384 ( -14.382 -8.303 4.658) 17.248 14.593 ( -8.092 -4.672 -1.913) 9.537 14.866 ( -2.504 -1.445 16.002) 16.261 15.384 ( -2.977 -1.719 -9.002) 9.636 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -0.000 -0.000 3.166) 3.166 2.304 ( 0.000 0.000 2.024) 2.024 2.399 ( -0.000 -0.000 -3.275) 3.275 2.429 ( -0.000 -0.000 0.752) 0.752 2.437 ( 0.000 0.000 -2.537) 2.537 2.453 ( 0.000 0.000 -0.095) 0.095 2.585 ( 0.000 0.000 0.538) 0.538 2.606 ( 0.000 0.000 1.928) 1.928 2.664 ( 0.000 0.000 -3.628) 3.628 2.694 ( 0.000 0.000 -2.582) 2.582 2.796 ( 0.000 0.000 3.242) 3.242 2.863 ( 0.000 0.000 -0.626) 0.626 2.916 ( 0.000 0.000 0.239) 0.239 2.931 ( 0.000 0.000 -0.731) 0.731 3.059 ( 0.000 0.000 2.787) 2.787 3.208 ( 0.000 0.000 -4.795) 4.795 3.359 ( 0.000 0.000 3.010) 3.010 3.507 ( -0.000 -0.000 -5.650) 5.650 3.757 ( 0.000 0.000 0.188) 0.188 3.815 ( 0.000 0.000 -3.299) 3.299 3.834 ( 0.000 0.000 -2.495) 2.495 3.851 ( -0.000 -0.000 0.634) 0.634 3.938 ( 0.000 0.000 2.104) 2.104 3.987 ( 0.000 0.000 1.513) 1.513 4.322 ( 0.000 0.000 18.606) 18.606 4.458 ( 0.000 0.000 3.072) 3.072 4.467 ( -0.000 -0.000 2.185) 2.185 4.685 ( 0.000 0.000 -0.607) 0.607 4.699 ( 0.000 0.000 -5.267) 5.267 4.823 ( 0.000 0.000 -11.406) 11.406 5.067 ( 0.000 0.000 17.950) 17.950 5.158 ( 0.000 0.000 11.637) 11.637 5.268 ( 0.000 0.000 -13.425) 13.425 5.330 ( -0.000 -0.000 -20.977) 20.977 5.335 ( 0.000 0.000 9.992) 9.992 5.628 ( 0.000 0.000 -6.294) 6.294 5.705 ( 0.000 0.000 -9.942) 9.942 5.775 ( 0.000 0.000 -8.036) 8.036 5.923 ( -0.000 -0.000 -1.917) 1.917 6.030 ( 0.000 0.000 1.502) 1.502 6.275 ( 0.000 0.000 2.980) 2.980 6.341 ( 0.000 0.000 0.367) 0.367 6.342 ( -0.000 -0.000 5.519) 5.519 6.461 ( 0.000 0.000 0.332) 0.332 6.505 ( 0.000 0.000 17.078) 17.078 6.606 ( -0.000 -0.000 -1.716) 1.716 6.607 ( 0.000 0.000 17.406) 17.406 6.629 ( 0.000 0.000 -2.039) 2.039 7.317 ( 0.000 0.000 -7.223) 7.223 7.418 ( 0.000 0.000 -16.554) 16.554 7.531 ( 0.000 0.000 6.908) 6.908 7.838 ( 0.000 0.000 -3.534) 3.534 7.889 ( 0.000 0.000 -8.005) 8.005 8.030 ( 0.000 0.000 -13.669) 13.669 8.099 ( 0.000 0.000 -1.593) 1.593 8.235 ( 0.000 0.000 -3.741) 3.741 8.608 ( 0.000 0.000 10.118) 10.118 8.730 ( 0.000 0.000 15.050) 15.050 8.762 ( 0.000 0.000 10.224) 10.224 8.936 ( 0.000 0.000 6.888) 6.888 8.993 ( 0.000 0.000 -0.939) 0.939 9.224 ( 0.000 0.000 3.312) 3.312 9.363 ( 0.000 0.000 9.616) 9.616 9.392 ( 0.000 0.000 -16.740) 16.740 9.621 ( 0.000 0.000 -14.142) 14.142 9.729 ( 0.000 0.000 -3.576) 3.576 9.979 ( 0.000 0.000 8.365) 8.365 10.361 ( 0.000 0.000 11.355) 11.355 10.815 ( 0.000 0.000 -15.779) 15.779 10.980 ( 0.000 0.000 13.181) 13.181 11.360 ( 0.000 0.000 -20.875) 20.875 11.530 ( 0.000 0.000 -15.232) 15.232 11.796 ( 0.000 0.000 16.050) 16.050 11.810 ( 0.000 0.000 9.607) 9.607 12.079 ( 0.000 0.000 12.328) 12.328 12.192 ( 0.000 0.000 -3.534) 3.534 12.333 ( 0.000 0.000 -10.239) 10.239 12.466 ( 0.000 0.000 11.916) 11.916 12.474 ( 0.000 0.000 -9.301) 9.301 12.696 ( 0.000 0.000 3.837) 3.837 12.868 ( 0.000 0.000 4.248) 4.248 12.872 ( 0.000 0.000 6.557) 6.557 13.058 ( 0.000 0.000 -3.028) 3.028 13.307 ( 0.000 0.000 -7.259) 7.259 13.802 ( 0.000 0.000 -5.501) 5.501 13.909 ( -0.000 -0.000 -15.076) 15.076 14.171 ( 0.000 0.000 11.528) 11.528 14.495 ( 0.000 0.000 -4.282) 4.282 14.839 ( 0.000 0.000 17.626) 17.626 15.347 ( 0.000 0.000 -8.266) 8.266 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 12.445 21.556 12.643) 27.917 1.161 ( 11.357 19.670 16.312) 27.964 1.744 ( 6.560 11.362 -18.757) 22.890 1.822 ( 6.770 11.725 -18.038) 22.554 1.921 ( 19.332 33.483 18.595) 42.902 2.331 ( 3.531 6.116 12.781) 14.603 2.346 ( 2.303 3.989 9.314) 10.391 2.557 ( 2.873 4.977 -2.398) 6.227 2.634 ( -0.187 -0.323 -4.594) 4.609 2.673 ( 2.009 3.480 -6.662) 7.780 2.688 ( -0.797 -1.380 0.020) 1.594 2.785 ( 4.050 7.015 -8.429) 11.690 2.924 ( 2.500 4.329 3.737) 6.242 2.977 ( -0.629 -1.090 2.850) 3.115 3.029 ( 0.312 0.540 0.732) 0.962 3.044 ( -1.093 -1.894 -1.628) 2.726 3.064 ( -0.923 -1.598 -1.400) 2.317 3.094 ( 1.997 3.458 -2.944) 4.961 3.605 ( -1.680 -2.909 9.462) 10.040 3.692 ( 2.378 4.119 -0.376) 4.771 3.795 ( 0.619 1.071 -6.205) 6.327 3.802 ( 3.436 5.952 5.212) 8.626 3.915 ( 4.802 8.317 -1.589) 9.734 3.954 ( 2.007 3.476 -4.822) 6.274 4.036 ( 1.895 3.282 2.604) 4.599 4.044 ( 1.103 1.911 0.632) 2.295 4.127 ( 3.672 6.360 -7.152) 10.251 4.149 ( 3.444 5.966 -12.266) 14.068 4.518 ( 0.828 1.434 6.947) 7.142 4.531 ( 2.698 4.672 9.013) 10.504 4.701 ( 2.152 3.727 2.630) 5.043 4.878 ( 0.536 0.929 -6.344) 6.434 4.906 ( 2.661 4.609 -1.202) 5.456 4.950 ( -0.161 -0.279 -1.857) 1.885 5.097 ( 2.261 3.916 2.470) 5.153 5.104 ( 3.395 5.880 -2.152) 7.122 5.600 ( 1.582 2.741 3.587) 4.783 5.738 ( 1.523 2.638 0.371) 3.068 5.774 ( 1.267 2.195 -1.751) 3.080 5.850 ( 0.171 0.296 4.189) 4.203 6.078 ( -3.046 -5.277 -15.193) 16.369 6.134 ( -1.283 -2.223 -8.297) 8.685 6.302 ( 3.981 6.896 22.478) 23.847 6.932 ( -4.348 -7.531 2.006) 8.925 7.098 ( -2.744 -4.752 6.196) 8.277 7.218 ( -1.323 -2.292 -5.195) 5.830 7.331 ( -4.586 -7.943 -5.304) 10.595 7.492 ( 0.416 0.721 -8.215) 8.258 7.571 ( -5.255 -9.102 3.143) 10.969 7.607 ( -3.064 -5.307 3.498) 7.056 7.694 ( -3.548 -6.144 6.669) 9.737 7.893 ( -0.572 -0.992 -5.168) 5.293 7.958 ( -2.883 -4.993 9.274) 10.920 8.093 ( 1.503 2.604 6.845) 7.476 8.121 ( 0.122 0.211 3.382) 3.391 8.261 ( 0.365 0.631 -3.807) 3.876 8.404 ( 1.307 2.263 -5.047) 5.684 8.469 ( 5.259 9.109 -5.105) 11.691 8.778 ( 2.061 3.569 13.131) 13.763 8.820 ( -3.660 -6.340 -0.362) 7.330 9.020 ( 0.443 0.767 -11.738) 11.771 9.169 ( 4.531 7.848 -11.425) 14.583 9.309 ( -2.341 -4.054 1.147) 4.820 9.367 ( 0.117 0.202 1.022) 1.049 9.489 ( 0.511 0.886 -4.626) 4.738 9.688 ( 5.155 8.929 -10.408) 14.650 9.906 ( -2.792 -4.836 4.601) 7.236 10.003 ( -2.552 -4.419 -6.270) 8.084 10.622 ( -2.863 -4.959 20.344) 21.135 10.833 ( 1.416 2.453 11.833) 12.167 11.129 ( 2.260 3.914 3.379) 5.643 11.396 ( 0.634 1.098 -12.454) 12.519 11.537 ( 2.913 5.045 -11.467) 12.862 11.606 ( 4.258 7.375 -7.617) 11.425 12.053 ( -2.874 -4.978 14.499) 15.597 12.078 ( 0.721 1.248 12.302) 12.386 12.308 ( -0.220 -0.382 16.272) 16.278 12.542 ( -1.345 -2.329 -8.195) 8.625 12.547 ( 1.848 3.200 -7.531) 8.389 12.830 ( 2.706 4.687 -5.992) 8.075 12.891 ( 0.439 0.761 5.977) 6.041 13.058 ( 1.018 1.763 -4.002) 4.490 13.147 ( 2.425 4.199 1.747) 5.154 13.238 ( 0.130 0.226 -2.425) 2.439 13.426 ( 4.522 7.832 0.647) 9.066 13.438 ( -3.123 -5.410 0.012) 6.247 14.975 ( -2.798 -4.846 10.240) 11.669 15.244 ( -6.436 -11.147 1.792) 12.995 15.331 ( -8.807 -15.254 -1.360) 17.666 15.515 ( -0.730 -1.264 -14.752) 14.824 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 13.838 16.006 10.494) 23.618 1.570 ( 15.313 18.427 8.079) 25.285 1.996 ( 9.077 11.326 -13.339) 19.713 2.048 ( 7.389 8.426 -13.285) 17.380 2.400 ( 0.919 1.108 5.386) 5.575 2.467 ( 6.060 6.594 6.240) 10.915 2.484 ( 8.018 9.698 5.815) 13.862 2.629 ( 1.286 2.185 0.918) 2.696 2.647 ( 1.032 0.824 -0.278) 1.350 2.717 ( 9.199 10.540 4.238) 14.617 2.749 ( 2.404 3.216 -5.731) 6.997 2.938 ( -2.148 -1.079 2.544) 3.501 2.978 ( 1.127 1.472 -1.696) 2.513 2.985 ( 2.186 2.824 -3.559) 5.042 2.991 ( 1.859 0.779 -0.462) 2.068 3.023 ( -1.859 -1.423 -1.139) 2.604 3.055 ( 2.789 1.869 2.418) 4.137 3.183 ( 3.329 3.243 -3.645) 5.907 3.580 ( 0.777 -0.238 7.894) 7.936 3.775 ( 0.721 6.543 -1.821) 6.829 3.819 ( -1.110 4.929 -4.278) 6.621 3.915 ( 1.945 1.409 -3.269) 4.056 3.987 ( 0.172 3.267 -3.766) 4.989 4.053 ( -0.645 6.100 0.212) 6.137 4.108 ( 3.919 5.228 6.122) 8.954 4.162 ( 9.820 6.019 -1.789) 11.656 4.297 ( 10.023 4.467 -5.737) 12.382 4.345 ( 10.416 8.271 -11.875) 17.830 4.569 ( 1.567 -1.663 17.364) 17.514 4.640 ( 2.643 6.085 4.070) 7.784 4.785 ( 3.335 2.773 5.896) 7.319 4.911 ( 2.957 3.244 1.568) 4.661 4.915 ( -1.073 5.353 -3.515) 6.493 5.026 ( 5.354 0.085 6.595) 8.495 5.184 ( 5.183 3.936 -1.272) 6.631 5.250 ( 6.974 4.160 -6.380) 10.327 5.655 ( -1.762 3.361 2.218) 4.396 5.721 ( -1.089 -2.006 -1.280) 2.617 5.850 ( 3.209 5.051 -3.634) 7.001 5.919 ( 0.603 -3.529 -13.631) 14.094 6.011 ( 2.991 6.290 -5.741) 9.026 6.079 ( -1.797 -2.143 -6.868) 7.416 6.410 ( 2.230 3.452 17.871) 18.338 6.776 ( -5.021 -7.374 12.204) 15.117 6.929 ( -7.140 -13.223 4.291) 15.628 7.106 ( -6.818 -12.671 -2.284) 14.569 7.178 ( -3.568 -2.704 -7.708) 8.914 7.343 ( -12.517 -2.786 5.527) 13.964 7.435 ( -9.216 2.899 -6.013) 11.380 7.528 ( 1.475 -9.018 1.817) 9.316 7.634 ( 1.600 -2.770 0.240) 3.207 7.833 ( -5.459 -1.185 4.077) 6.916 7.888 ( 0.083 -2.162 -5.215) 5.646 8.125 ( -0.921 1.956 1.915) 2.888 8.139 ( 1.446 -2.636 1.569) 3.391 8.252 ( -1.443 -1.099 -6.839) 7.076 8.377 ( -0.003 1.074 1.103) 1.540 8.658 ( 6.412 6.068 -5.676) 10.496 8.738 ( -1.681 -0.386 7.557) 7.751 8.934 ( 5.141 8.127 11.599) 15.067 8.997 ( 1.521 -5.307 -1.760) 5.794 9.194 ( -2.019 -3.852 2.679) 5.108 9.341 ( -0.386 4.341 -5.433) 6.965 9.370 ( 1.680 1.661 -4.054) 4.692 9.531 ( 2.936 -0.041 -5.911) 6.600 9.766 ( -3.154 2.057 -10.609) 11.258 9.879 ( -3.339 0.841 -1.329) 3.691 10.011 ( 10.190 5.805 -5.416) 12.918 10.560 ( 1.616 -4.666 21.546) 22.104 10.885 ( 2.706 0.792 6.055) 6.679 11.235 ( 4.336 5.551 2.594) 7.506 11.438 ( 2.656 1.283 -10.868) 11.262 11.606 ( 0.553 4.098 -7.931) 8.944 11.772 ( 6.573 5.376 -8.259) 11.845 11.953 ( -2.714 -4.298 11.809) 12.857 12.108 ( -0.264 3.673 10.678) 11.295 12.321 ( -0.289 0.860 13.188) 13.219 12.500 ( 0.340 -2.422 -4.344) 4.985 12.582 ( -3.779 7.325 -8.166) 11.603 12.877 ( -0.607 0.243 2.045) 2.147 12.973 ( 7.273 0.226 -2.833) 7.808 13.079 ( -1.285 0.512 -3.147) 3.438 13.181 ( -2.982 -0.232 -1.399) 3.302 13.238 ( -4.083 2.157 -3.310) 5.681 13.368 ( 5.569 0.400 4.065) 6.907 13.582 ( 6.401 3.360 -4.358) 8.441 14.850 ( -6.934 -5.465 11.871) 14.794 14.985 ( -13.445 -12.330 1.950) 18.346 15.006 ( -7.311 -11.223 0.707) 13.413 15.456 ( -1.507 -6.147 -11.938) 13.512 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 11.951 11.558 6.294) 17.777 1.992 ( 14.481 14.707 4.984) 21.233 2.231 ( 5.738 5.635 -8.109) 11.421 2.256 ( 8.774 9.469 -7.895) 15.132 2.404 ( -0.730 -0.247 3.099) 3.193 2.505 ( -1.248 -0.865 -2.021) 2.528 2.617 ( 2.428 2.193 3.619) 4.879 2.639 ( 1.371 2.577 2.979) 4.171 2.676 ( 1.065 1.444 -1.003) 2.056 2.780 ( -2.384 -1.118 -2.672) 3.751 2.878 ( -2.456 0.146 0.574) 2.526 2.888 ( -4.040 -2.137 0.019) 4.570 2.955 ( -1.545 -1.554 -0.331) 2.216 2.974 ( -1.748 -1.061 -1.069) 2.308 3.065 ( 0.312 0.084 2.207) 2.230 3.099 ( 8.984 9.143 1.439) 12.899 3.233 ( 9.167 4.297 -1.849) 10.292 3.267 ( 5.648 2.175 -1.791) 6.312 3.636 ( 4.718 2.424 5.678) 7.771 3.826 ( -2.691 6.711 -1.815) 7.455 3.857 ( -1.590 7.031 -3.029) 7.819 3.901 ( -1.344 -0.810 -8.522) 8.665 4.024 ( -3.168 7.616 1.531) 8.389 4.088 ( -3.664 9.805 0.736) 10.493 4.261 ( 6.340 5.023 6.750) 10.535 4.390 ( 6.252 0.375 2.159) 6.625 4.483 ( 6.218 0.227 2.496) 6.704 4.519 ( 4.424 -0.507 3.235) 5.504 4.638 ( 8.876 3.237 -4.247) 10.358 4.711 ( 2.170 4.955 1.937) 5.746 4.849 ( 1.941 2.295 0.282) 3.019 4.988 ( 4.223 3.601 -1.755) 5.821 5.084 ( 7.067 8.175 12.078) 16.207 5.193 ( 14.219 2.582 4.618) 15.171 5.330 ( 6.587 0.310 -8.517) 10.771 5.387 ( 8.027 -3.700 -0.942) 8.889 5.625 ( -0.203 5.395 3.679) 6.533 5.673 ( -6.522 -0.916 -14.013) 15.484 5.811 ( 0.725 -4.568 -15.424) 16.102 6.006 ( -3.732 2.657 -10.601) 11.548 6.067 ( 8.402 7.271 5.900) 12.581 6.243 ( 8.321 12.321 -2.758) 15.121 6.441 ( -1.661 1.205 15.153) 15.292 6.596 ( -8.953 -18.076 7.795) 21.625 6.628 ( -5.228 -10.759 12.191) 17.080 6.817 ( -8.568 -16.122 1.164) 18.294 7.023 ( -15.581 2.654 2.224) 15.961 7.170 ( -8.610 -0.078 -5.369) 10.147 7.283 ( -8.291 2.828 -5.203) 10.189 7.473 ( 1.063 -7.170 -2.064) 7.536 7.614 ( -3.307 0.500 -2.079) 3.938 7.769 ( 0.963 -3.006 2.456) 3.999 7.878 ( 0.929 -1.863 -8.546) 8.796 8.064 ( -2.459 -5.159 -11.947) 13.244 8.129 ( -1.360 2.613 1.060) 3.131 8.252 ( 0.056 1.639 -2.564) 3.044 8.461 ( 4.805 4.078 10.794) 12.499 8.714 ( 0.187 -0.985 10.824) 10.870 8.779 ( 1.822 1.389 -0.259) 2.306 8.920 ( 0.158 -6.969 2.365) 7.361 9.086 ( -0.141 2.569 3.710) 4.515 9.163 ( 3.763 -0.142 7.822) 8.681 9.307 ( -3.631 2.222 5.457) 6.921 9.429 ( -0.344 4.053 -13.935) 14.517 9.588 ( 3.294 0.233 -7.852) 8.518 9.725 ( -1.911 0.581 -7.096) 7.372 9.890 ( 3.088 0.465 0.630) 3.186 10.256 ( 8.128 6.505 -4.148) 11.207 10.588 ( 6.394 -3.284 12.698) 14.591 10.929 ( 2.917 -2.297 3.055) 4.808 11.367 ( 2.587 7.617 -3.952) 8.963 11.503 ( 2.496 2.332 -8.946) 9.576 11.657 ( 2.740 1.411 0.088) 3.083 11.858 ( -1.800 -1.513 7.127) 7.505 11.945 ( 6.947 0.482 -1.605) 7.146 12.138 ( -1.302 4.925 6.289) 8.093 12.302 ( -1.386 -0.318 2.266) 2.675 12.489 ( 0.329 -3.973 0.623) 4.035 12.591 ( -2.611 7.084 -3.536) 8.337 12.838 ( -3.456 -2.716 2.982) 5.312 13.005 ( -6.153 2.128 0.537) 6.533 13.030 ( -9.069 0.049 1.475) 9.188 13.093 ( 2.037 5.577 0.101) 5.938 13.255 ( 0.859 2.911 -5.680) 6.440 13.563 ( 12.002 2.828 -4.405) 13.094 13.705 ( 6.609 -0.962 -5.935) 8.935 14.568 ( -15.701 -7.970 3.244) 17.905 14.687 ( -9.792 -7.508 1.184) 12.396 14.848 ( -0.965 -7.763 12.589) 14.821 15.360 ( -0.795 -8.310 -9.706) 12.802 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 7.160 6.262 3.689) 10.202 2.326 ( -0.624 0.206 -0.358) 0.749 2.340 ( 10.800 9.609 2.128) 14.612 2.392 ( 1.170 2.193 -1.139) 2.734 2.442 ( 1.237 1.305 -2.263) 2.891 2.488 ( 1.772 4.345 -3.176) 5.666 2.615 ( -0.811 0.338 1.780) 1.985 2.639 ( -7.912 -4.224 0.919) 9.016 2.692 ( -2.084 -0.489 -1.550) 2.642 2.703 ( -0.064 1.585 -2.464) 2.930 2.810 ( -1.411 1.061 2.637) 3.173 2.878 ( -0.765 1.345 -0.719) 1.706 2.914 ( -0.676 -1.599 0.287) 1.760 2.940 ( -1.058 -0.272 -1.095) 1.546 3.052 ( -0.057 -1.351 2.802) 3.111 3.200 ( 0.885 0.261 -4.698) 4.788 3.333 ( 2.793 0.328 2.750) 3.933 3.446 ( 6.480 0.772 -3.619) 7.462 3.761 ( 5.251 2.118 1.746) 5.925 3.822 ( -2.036 0.920 -2.534) 3.378 3.883 ( -3.329 7.163 -2.026) 8.154 3.892 ( -3.396 6.818 -2.468) 8.007 4.040 ( -4.422 9.235 2.339) 10.503 4.117 ( -5.862 12.034 0.437) 13.393 4.271 ( -1.311 -8.147 13.665) 15.963 4.440 ( 3.666 4.679 4.844) 7.668 4.567 ( -4.441 3.813 0.869) 5.918 4.638 ( 6.133 0.726 0.316) 6.184 4.690 ( 1.374 1.078 -3.885) 4.259 4.789 ( 1.791 -2.579 -11.189) 11.621 4.960 ( 8.327 -2.915 10.263) 13.533 5.110 ( 4.843 0.122 3.772) 6.140 5.201 ( 3.303 1.399 -2.412) 4.323 5.340 ( -1.759 -1.853 1.837) 3.147 5.426 ( -1.091 -0.635 -4.760) 4.925 5.532 ( 14.359 1.093 -3.802) 14.894 5.632 ( 3.573 2.544 -3.604) 5.677 5.712 ( 5.100 -4.047 -9.249) 11.311 5.894 ( 10.750 5.994 -4.446) 13.087 5.979 ( -2.044 4.701 -9.845) 11.099 6.175 ( -7.992 -22.564 4.611) 24.378 6.268 ( -1.652 -9.066 7.423) 11.832 6.342 ( 2.241 2.860 5.272) 6.403 6.486 ( -3.833 -2.393 5.270) 6.942 6.569 ( 6.228 13.375 2.246) 14.924 6.605 ( -1.230 -1.698 15.522) 15.663 6.777 ( -15.598 6.197 4.999) 17.513 6.920 ( -19.554 3.301 -3.750) 20.182 7.275 ( 2.892 -0.967 -6.530) 7.207 7.412 ( -0.795 -4.580 -11.341) 12.257 7.571 ( -2.838 2.734 4.534) 6.007 7.771 ( 3.326 -5.389 -4.674) 7.871 7.884 ( 1.156 -0.961 -7.293) 7.447 7.996 ( 0.377 -4.508 -14.669) 15.351 8.131 ( -1.624 2.908 0.571) 3.380 8.264 ( -1.172 2.655 -3.241) 4.351 8.574 ( 3.952 1.265 9.765) 10.610 8.715 ( 1.123 -0.684 13.399) 13.463 8.767 ( -1.558 -1.988 6.402) 6.882 8.871 ( 1.414 -5.172 5.762) 7.870 9.070 ( -3.076 3.786 1.210) 5.026 9.233 ( 1.849 0.376 3.910) 4.342 9.286 ( 1.762 -3.311 9.346) 10.071 9.452 ( -2.479 5.681 -16.666) 17.781 9.629 ( 0.979 0.408 -6.482) 6.568 9.721 ( 0.653 -0.419 -4.883) 4.944 9.942 ( 2.600 -1.274 1.286) 3.168 10.378 ( 0.688 3.929 8.068) 9.000 10.690 ( 8.276 -5.384 -10.124) 14.141 10.932 ( 1.650 -4.369 7.701) 9.006 11.447 ( -2.755 8.568 -14.229) 16.837 11.557 ( 0.430 2.785 -4.911) 5.662 11.725 ( 4.632 -2.442 9.126) 10.522 11.816 ( -1.129 -0.601 8.158) 8.258 12.056 ( 4.697 -0.660 5.067) 6.940 12.155 ( 0.467 -0.243 -2.032) 2.099 12.305 ( 2.281 0.682 -3.850) 4.526 12.410 ( -2.524 -6.532 -0.246) 7.007 12.631 ( -2.338 8.715 0.196) 9.026 12.716 ( -5.939 -1.186 3.014) 6.764 12.928 ( -5.026 3.341 0.546) 6.060 12.949 ( -4.772 6.020 4.659) 8.984 13.164 ( -3.519 10.409 0.878) 11.023 13.289 ( 1.392 -0.501 -4.943) 5.159 13.744 ( 5.141 -1.777 -5.957) 8.067 13.827 ( 9.433 0.317 -10.224) 13.915 14.256 ( -11.548 -4.136 6.764) 14.008 14.504 ( -3.710 -4.210 -3.417) 6.570 14.790 ( 1.867 -5.989 16.468) 17.622 15.286 ( 2.122 -7.968 -8.285) 11.689 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 8.731 15.123 6.912) 18.780 1.941 ( 10.591 18.345 5.486) 21.882 2.209 ( 4.335 7.509 -8.815) 12.365 2.228 ( 6.654 11.525 -8.605) 15.848 2.409 ( -0.044 -0.076 3.392) 3.394 2.510 ( -0.369 -0.640 -1.845) 1.987 2.604 ( 2.747 4.757 5.260) 7.606 2.645 ( 0.404 0.699 1.668) 1.853 2.673 ( 1.218 2.109 -0.660) 2.524 2.792 ( -0.007 -0.012 -3.844) 3.844 2.906 ( -0.698 -1.210 1.727) 2.222 2.930 ( -1.327 -2.298 0.781) 2.766 2.944 ( -1.400 -2.425 -1.343) 3.105 2.987 ( -0.942 -1.632 -1.416) 2.357 3.050 ( 5.830 10.098 2.376) 11.900 3.080 ( 2.997 5.191 3.834) 7.116 3.158 ( 4.227 7.322 -2.517) 8.821 3.229 ( 1.162 2.013 -3.156) 3.920 3.608 ( 1.929 3.341 6.224) 7.323 3.882 ( -0.585 -1.014 -8.151) 8.235 3.933 ( 3.237 5.607 -3.880) 7.548 3.936 ( 3.905 6.763 -4.137) 8.838 4.109 ( 4.020 6.963 3.322) 8.699 4.196 ( 3.939 6.822 4.923) 9.289 4.251 ( 4.825 8.357 5.591) 11.153 4.305 ( 5.580 9.665 -2.814) 11.510 4.401 ( 4.283 7.418 -3.121) 9.116 4.451 ( -3.670 -6.356 8.554) 11.271 4.534 ( 4.379 7.585 -1.409) 8.871 4.754 ( 2.259 3.913 0.398) 4.536 4.841 ( 0.911 1.577 1.965) 2.679 4.980 ( 1.712 2.966 -5.332) 6.337 5.022 ( 3.977 6.889 6.615) 10.346 5.102 ( 3.798 6.579 10.023) 12.576 5.263 ( 2.986 5.171 -1.920) 6.272 5.292 ( -0.553 -0.958 -7.684) 7.763 5.665 ( -0.158 -0.273 6.537) 6.544 5.733 ( 0.660 1.142 -11.648) 11.723 5.779 ( -3.462 -5.997 -17.601) 18.914 6.015 ( 3.606 6.246 7.281) 10.248 6.058 ( 2.378 4.119 -9.150) 10.312 6.237 ( 8.234 14.262 -3.077) 16.753 6.462 ( -0.555 -0.960 10.966) 11.022 6.600 ( -6.224 -10.780 13.235) 18.169 6.601 ( -9.339 -16.175 5.996) 19.617 6.811 ( -8.667 -15.012 2.614) 17.531 7.149 ( -0.672 -1.163 -10.145) 10.233 7.321 ( -3.773 -6.536 5.139) 9.130 7.325 ( -2.339 -4.052 3.278) 5.713 7.489 ( -0.499 -0.864 -13.190) 13.227 7.560 ( -1.572 -2.724 4.092) 5.161 7.797 ( -2.139 -3.705 3.073) 5.267 7.836 ( -0.854 -1.479 -8.789) 8.953 8.051 ( -3.216 -5.570 -9.072) 11.121 8.167 ( 1.097 1.900 2.397) 3.250 8.253 ( 1.049 1.817 -0.663) 2.200 8.445 ( 2.491 4.314 7.168) 8.729 8.722 ( -0.669 -1.158 7.673) 7.789 8.756 ( 1.596 2.765 -5.875) 6.686 8.872 ( -2.512 -4.351 2.928) 5.814 9.064 ( 1.696 2.937 13.655) 14.069 9.160 ( 0.017 0.029 2.587) 2.587 9.358 ( -0.032 -0.056 0.107) 0.125 9.459 ( 2.313 4.006 -9.311) 10.397 9.557 ( 1.043 1.806 -1.791) 2.749 9.779 ( 0.385 0.667 -12.250) 12.275 9.832 ( -1.643 -2.847 -5.021) 6.001 10.203 ( 6.018 10.423 -6.463) 13.661 10.525 ( 0.903 1.564 23.157) 23.227 10.868 ( -1.065 -1.844 -2.446) 3.243 11.386 ( 5.059 8.763 8.748) 13.376 11.495 ( 2.429 4.207 -9.925) 11.050 11.644 ( 0.255 0.442 -6.774) 6.793 11.869 ( 2.354 4.078 -5.201) 7.016 11.880 ( -1.738 -3.010 8.826) 9.485 12.178 ( 1.276 2.210 1.588) 3.006 12.326 ( -0.567 -0.982 14.577) 14.621 12.443 ( -1.389 -2.406 -3.441) 4.423 12.671 ( 0.311 0.539 -5.897) 5.930 12.893 ( 0.393 0.680 -7.000) 7.043 13.053 ( 3.689 6.389 6.316) 9.711 13.068 ( -0.583 -1.009 1.482) 1.885 13.139 ( -0.232 -0.402 -0.530) 0.704 13.360 ( 3.344 5.792 -11.154) 13.006 13.376 ( 2.035 3.525 5.444) 6.798 13.626 ( 0.594 1.029 -5.508) 5.634 14.701 ( -7.016 -12.152 3.463) 14.453 14.765 ( -6.851 -11.866 -1.098) 13.745 14.766 ( -4.254 -7.369 13.918) 16.313 15.307 ( -4.791 -8.299 -10.273) 14.049 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 6.830 9.252 4.347) 12.294 2.273 ( 9.612 12.899 3.195) 16.401 2.325 ( 2.062 3.026 -3.611) 5.143 2.404 ( -0.119 0.989 1.309) 1.645 2.424 ( 4.274 5.705 -3.389) 7.893 2.499 ( 0.367 1.361 -2.672) 3.021 2.631 ( -0.229 0.627 1.688) 1.816 2.700 ( 0.094 1.439 0.731) 1.617 2.708 ( 0.030 0.873 -1.289) 1.558 2.737 ( -3.071 -0.900 -0.488) 3.237 2.859 ( -3.421 -0.715 0.838) 3.594 2.895 ( -0.524 -2.345 -0.487) 2.452 2.915 ( -0.531 0.846 0.296) 1.041 2.954 ( -1.037 -0.997 -1.729) 2.249 3.040 ( -0.796 -2.046 3.170) 3.855 3.193 ( -0.417 -0.596 -4.590) 4.647 3.293 ( 3.967 4.681 1.741) 6.378 3.341 ( 6.715 3.189 -0.630) 7.460 3.709 ( 4.460 5.022 2.634) 7.214 3.851 ( -1.221 -0.373 -6.187) 6.317 4.026 ( -0.945 9.142 -1.377) 9.293 4.047 ( -1.918 10.267 -1.316) 10.528 4.216 ( -1.527 9.084 3.433) 9.831 4.249 ( -6.310 -4.204 11.246) 13.563 4.345 ( 0.434 11.866 1.530) 11.972 4.423 ( 3.314 8.262 4.278) 9.876 4.509 ( 7.959 4.319 -0.965) 9.106 4.576 ( 7.215 3.653 -4.384) 9.199 4.684 ( 3.575 1.773 -5.111) 6.484 4.774 ( -2.312 1.235 -0.490) 2.666 4.829 ( 1.025 -4.360 -3.609) 5.752 5.019 ( 2.970 -2.813 -4.044) 5.752 5.187 ( -0.600 -1.248 13.172) 13.244 5.229 ( 14.608 1.954 5.824) 15.847 5.286 ( 6.013 0.366 6.060) 8.545 5.388 ( 4.519 4.644 -7.574) 9.967 5.647 ( -1.983 -1.664 -17.829) 18.016 5.689 ( -3.157 0.475 -5.832) 6.649 5.788 ( 5.753 1.975 -2.347) 6.520 6.057 ( -2.260 -0.857 -4.917) 5.479 6.131 ( -10.200 -18.179 3.377) 21.117 6.239 ( 2.660 4.311 10.415) 11.582 6.315 ( -5.729 -12.776 1.055) 14.041 6.533 ( 0.240 3.324 3.758) 5.023 6.595 ( 4.403 10.161 5.644) 12.429 6.606 ( 1.761 2.995 10.459) 11.021 7.080 ( -12.007 2.703 -1.139) 12.360 7.153 ( -3.952 -1.393 -4.631) 6.245 7.297 ( -1.885 -7.123 -1.862) 7.600 7.369 ( -7.148 1.941 -1.935) 7.656 7.583 ( 5.758 -5.212 -4.694) 9.075 7.709 ( -4.194 -1.448 2.052) 4.888 7.827 ( 2.019 -3.265 -8.298) 9.143 7.950 ( -1.378 -5.911 -15.215) 16.381 8.193 ( -1.056 3.290 2.257) 4.127 8.299 ( 0.831 2.880 -1.276) 3.257 8.528 ( 2.906 2.528 7.505) 8.435 8.702 ( -0.476 0.010 9.979) 9.990 8.749 ( 0.107 -4.363 0.053) 4.365 8.827 ( -0.809 -1.929 4.878) 5.308 9.080 ( 1.869 -3.798 13.496) 14.144 9.185 ( 0.864 3.254 3.954) 5.193 9.336 ( -3.698 1.561 3.246) 5.162 9.510 ( 1.437 1.745 -7.878) 8.196 9.594 ( 1.870 -0.971 1.994) 2.901 9.743 ( -4.020 3.052 -13.195) 14.127 9.869 ( 5.343 -1.373 -11.824) 13.047 10.368 ( 4.665 3.217 -13.848) 14.962 10.588 ( 1.432 3.871 18.462) 18.917 10.844 ( 2.588 -4.263 4.128) 6.474 11.525 ( 2.540 2.836 17.815) 18.217 11.577 ( 0.252 6.394 -10.320) 12.143 11.664 ( 1.884 1.845 -9.861) 10.207 11.832 ( -1.267 -0.894 5.685) 5.893 11.946 ( 4.936 -0.160 -1.337) 5.116 12.169 ( -2.203 -2.458 -4.480) 5.564 12.294 ( -0.725 -0.861 5.842) 5.949 12.386 ( -1.668 -5.021 -1.709) 5.560 12.666 ( -0.147 0.105 1.060) 1.075 12.897 ( -5.086 8.510 -4.448) 10.866 13.048 ( -2.925 3.129 1.937) 4.701 13.082 ( -1.856 3.778 -0.447) 4.233 13.232 ( 2.654 3.550 5.788) 7.290 13.375 ( -5.259 12.098 -2.657) 13.456 13.610 ( 14.020 2.418 -6.335) 15.573 13.632 ( 4.057 -6.023 -4.718) 8.660 14.435 ( -12.399 -5.276 2.593) 13.722 14.538 ( -6.454 -7.711 -1.296) 10.139 14.680 ( 1.489 -8.212 14.290) 16.549 15.157 ( -0.459 -11.406 -8.469) 14.214 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -1.009 1.747 2.794) 3.447 2.324 ( -0.315 0.546 1.552) 1.675 2.418 ( -0.592 1.026 -1.867) 2.212 2.439 ( -0.437 0.757 -1.301) 1.568 2.509 ( -1.316 2.279 1.030) 2.826 2.560 ( -0.076 0.132 -0.710) 0.726 2.595 ( -2.037 3.528 1.059) 4.210 2.632 ( -0.577 0.999 1.843) 2.174 2.702 ( -1.298 2.249 -3.275) 4.180 2.740 ( -1.166 2.019 -2.965) 3.772 2.835 ( -0.248 0.430 2.652) 2.698 2.872 ( 1.428 -2.474 0.211) 2.864 2.911 ( -1.021 1.769 0.272) 2.060 2.940 ( -0.211 0.366 -1.757) 1.807 3.022 ( 0.730 -1.264 2.985) 3.323 3.181 ( 0.914 -1.584 -5.119) 5.436 3.345 ( -0.526 0.911 2.359) 2.583 3.422 ( 1.501 -2.600 -1.726) 3.463 3.802 ( -0.700 1.213 -1.926) 2.381 3.834 ( -1.395 2.417 -1.588) 3.211 4.066 ( -4.826 8.359 2.197) 9.899 4.096 ( -6.807 11.789 -1.346) 13.680 4.122 ( 2.871 -4.972 10.936) 12.352 4.253 ( -6.192 10.725 3.129) 12.773 4.421 ( -9.748 16.884 -2.604) 19.669 4.521 ( -1.787 3.095 1.794) 3.999 4.628 ( 1.235 -2.139 1.505) 2.893 4.655 ( -2.059 3.566 -0.054) 4.118 4.691 ( 0.187 -0.324 -4.144) 4.161 4.718 ( 2.207 -3.822 -15.726) 16.334 4.837 ( 4.014 -6.952 6.986) 10.642 5.017 ( 4.008 -6.942 -0.753) 8.051 5.169 ( 1.622 -2.810 5.623) 6.492 5.363 ( 0.123 -0.213 13.188) 13.190 5.446 ( -1.092 1.892 -10.929) 11.145 5.512 ( 2.925 -5.065 -0.801) 5.904 5.647 ( 2.432 -4.213 -6.161) 7.850 5.647 ( -0.347 0.600 -5.562) 5.605 5.744 ( 8.203 -14.207 4.405) 16.986 5.946 ( 5.586 -9.675 -4.853) 12.180 6.022 ( -0.652 1.129 -3.740) 3.961 6.100 ( -2.918 5.054 -7.900) 9.822 6.369 ( 0.982 -1.701 18.126) 18.232 6.454 ( 1.211 -2.097 18.189) 18.350 6.709 ( -5.098 8.830 2.582) 10.518 6.837 ( -4.985 8.635 -3.483) 10.562 6.952 ( -5.494 9.516 2.011) 11.171 7.016 ( -4.966 8.602 -6.003) 11.606 7.218 ( 2.036 -3.527 -0.113) 4.074 7.337 ( 1.610 -2.788 -4.435) 5.480 7.630 ( 4.873 -8.441 -5.573) 11.227 7.641 ( -2.209 3.826 1.307) 4.607 7.832 ( 2.523 -4.370 -5.554) 7.504 7.904 ( 2.309 -3.999 -19.674) 20.209 8.199 ( -2.025 3.507 2.205) 4.611 8.322 ( -1.576 2.730 -2.461) 3.999 8.572 ( 0.426 -0.737 4.844) 4.919 8.704 ( 2.053 -3.556 2.310) 4.711 8.723 ( -0.469 0.812 11.572) 11.610 8.798 ( 1.081 -1.872 9.218) 9.468 9.076 ( 2.976 -5.155 11.964) 13.363 9.228 ( -1.575 2.728 7.132) 7.797 9.291 ( -1.765 3.058 3.107) 4.703 9.539 ( 0.091 -0.157 -8.437) 8.439 9.598 ( 1.765 -3.058 4.163) 5.458 9.728 ( -2.100 3.638 -15.092) 15.665 9.916 ( 0.766 -1.327 -12.958) 13.048 10.422 ( 1.562 -2.705 -19.110) 19.364 10.617 ( -1.284 2.224 11.854) 12.129 10.858 ( 1.796 -3.110 13.211) 13.690 11.540 ( 2.845 -4.927 23.608) 24.283 11.622 ( -4.594 7.958 -11.397) 14.640 11.700 ( -0.559 0.968 -11.063) 11.119 11.821 ( -0.747 1.294 4.204) 4.461 12.033 ( 1.932 -3.347 2.070) 4.384 12.086 ( 2.148 -3.721 -6.620) 7.892 12.309 ( 1.270 -2.200 2.348) 3.459 12.313 ( 0.526 -0.910 -4.908) 5.020 12.666 ( 0.203 -0.351 4.826) 4.843 12.894 ( -6.960 12.055 -3.526) 14.359 13.037 ( -3.714 6.433 1.432) 7.565 13.090 ( -4.289 7.429 -1.162) 8.656 13.261 ( 0.921 -1.595 2.626) 3.207 13.404 ( -6.860 11.881 1.433) 13.794 13.629 ( 4.794 -8.304 -2.933) 10.028 13.801 ( 2.658 -4.604 -9.710) 11.070 14.258 ( -2.788 4.829 4.932) 7.444 14.435 ( 1.462 -2.533 -3.274) 4.391 14.652 ( 4.069 -7.048 14.327) 16.477 15.093 ( 6.045 -10.470 -7.506) 14.230 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 2.676 4.635 2.779) 6.031 2.336 ( -0.707 -1.224 1.093) 1.786 2.424 ( 1.345 2.330 -1.132) 2.919 2.453 ( -0.270 -0.467 -1.469) 1.565 2.502 ( 4.305 7.457 1.362) 8.718 2.560 ( 1.045 1.810 -0.953) 2.297 2.644 ( 0.276 0.478 1.811) 1.893 2.662 ( -1.457 -2.524 0.567) 2.969 2.739 ( 1.261 2.183 -1.300) 2.837 2.771 ( 1.130 1.957 -2.329) 3.245 2.828 ( -1.628 -2.820 0.131) 3.259 2.831 ( -1.492 -2.585 -0.149) 2.988 2.940 ( -0.075 -0.129 -0.205) 0.254 2.941 ( 0.320 0.555 0.158) 0.659 3.011 ( -0.341 -0.591 2.523) 2.613 3.162 ( -0.787 -1.363 -4.715) 4.971 3.365 ( 0.896 1.553 0.676) 1.916 3.377 ( 0.664 1.150 0.273) 1.355 3.820 ( 2.934 5.082 -0.081) 5.868 3.864 ( 0.679 1.176 -2.537) 2.878 4.051 ( -3.451 -5.977 9.931) 12.093 4.188 ( 3.647 6.316 0.795) 7.337 4.248 ( 1.487 2.575 -1.259) 3.229 4.439 ( 5.039 8.728 4.313) 10.962 4.453 ( 2.610 4.520 6.747) 8.530 4.596 ( -0.327 -0.566 -16.971) 16.983 4.638 ( 5.457 9.452 1.971) 11.091 4.649 ( 0.623 1.078 -7.093) 7.201 4.708 ( -2.593 -4.491 3.498) 6.255 4.732 ( 1.079 1.870 -2.768) 3.511 4.771 ( -0.536 -0.928 -4.288) 4.420 4.912 ( -3.256 -5.640 -7.737) 10.113 5.177 ( 2.947 5.105 13.142) 14.403 5.291 ( 3.077 5.329 8.470) 10.469 5.327 ( 0.858 1.486 15.117) 15.214 5.486 ( 0.492 0.853 -9.295) 9.347 5.606 ( -1.445 -2.503 -12.919) 13.238 5.646 ( -10.021 -17.357 3.463) 20.339 5.704 ( -0.114 -0.197 -7.283) 7.287 5.797 ( -1.264 -2.189 -3.982) 4.716 6.063 ( -3.356 -5.813 -4.128) 7.880 6.160 ( 1.670 2.893 -6.618) 7.413 6.343 ( 1.704 2.951 18.458) 18.770 6.429 ( -2.929 -5.073 20.272) 21.102 6.810 ( 6.681 11.572 1.538) 13.451 6.909 ( 7.867 13.626 -7.112) 17.266 7.087 ( -1.957 -3.390 -8.996) 9.811 7.095 ( -4.273 -7.401 -5.594) 10.214 7.184 ( 0.989 1.713 9.424) 9.629 7.402 ( -2.508 -4.344 4.838) 6.969 7.443 ( -1.618 -2.802 -4.522) 5.560 7.704 ( 0.080 0.139 -2.490) 2.495 7.758 ( -1.616 -2.799 -4.984) 5.940 7.861 ( -1.426 -2.470 -22.713) 22.891 8.241 ( 0.759 1.315 2.566) 2.982 8.352 ( 1.090 1.888 -1.932) 2.913 8.569 ( 1.224 2.121 2.387) 3.420 8.653 ( -2.361 -4.090 0.076) 4.723 8.732 ( 1.320 2.286 10.714) 11.034 8.792 ( -1.253 -2.170 5.238) 5.806 8.995 ( -1.813 -3.140 24.614) 24.880 9.271 ( 2.742 4.749 4.264) 6.947 9.352 ( -0.644 -1.115 4.745) 4.916 9.487 ( -1.068 -1.850 -3.233) 3.875 9.559 ( -0.940 -1.629 6.224) 6.502 9.828 ( 1.564 2.710 -20.748) 20.983 9.870 ( 0.938 1.624 -19.889) 19.978 10.359 ( -1.262 -2.186 -30.715) 30.819 10.704 ( 3.057 5.294 22.791) 23.597 10.798 ( -0.489 -0.846 16.440) 16.469 11.472 ( -2.120 -3.672 25.765) 26.112 11.698 ( 2.518 4.362 -9.843) 11.057 11.734 ( 0.765 1.324 -10.092) 10.207 11.854 ( 2.246 3.890 0.232) 4.498 11.944 ( 0.159 0.275 -1.139) 1.182 12.065 ( -3.881 -6.722 -6.143) 9.899 12.282 ( 0.129 0.223 1.208) 1.236 12.311 ( -1.429 -2.475 -3.165) 4.264 12.664 ( -0.021 -0.037 5.156) 5.156 13.039 ( 2.064 3.575 -10.963) 11.714 13.119 ( 2.049 3.549 3.875) 5.640 13.162 ( 1.514 2.622 2.570) 3.972 13.274 ( 2.000 3.465 3.871) 5.567 13.470 ( -4.157 -7.199 -3.976) 9.215 13.615 ( 2.925 5.066 -0.494) 5.870 13.677 ( 2.908 5.037 -2.067) 6.173 14.363 ( -1.531 -2.652 0.612) 3.123 14.396 ( -2.633 -4.561 -0.858) 5.336 14.568 ( -1.602 -2.775 11.648) 12.080 14.960 ( -3.850 -6.668 -7.044) 10.436 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.000 -0.000 -27.783) 27.783 1.023 ( -0.000 -0.000 -27.783) 27.783 1.023 ( -0.000 0.000 27.783) 27.783 1.023 ( 0.000 0.000 27.783) 27.783 1.835 ( 0.000 -0.000 -43.292) 43.292 1.835 ( 0.000 0.000 43.292) 43.292 2.435 ( 0.000 -0.000 -11.277) 11.277 2.435 ( 0.000 0.000 -11.277) 11.277 2.435 ( 0.000 0.000 11.277) 11.277 2.435 ( 0.000 0.000 11.277) 11.277 2.700 ( 0.000 0.000 -2.285) 2.285 2.700 ( -0.000 -0.000 2.285) 2.285 2.939 ( 0.000 0.000 -4.384) 4.384 2.939 ( 0.000 0.000 4.384) 4.384 3.059 ( 0.000 0.000 -3.035) 3.035 3.059 ( 0.000 0.000 -3.035) 3.035 3.059 ( 0.000 -0.000 3.035) 3.035 3.059 ( -0.000 0.000 3.035) 3.035 3.719 ( 0.000 -0.000 -9.301) 9.301 3.719 ( -0.000 0.000 9.301) 9.301 3.733 ( -0.000 0.000 -3.799) 3.799 3.733 ( 0.000 -0.000 -3.799) 3.799 3.733 ( 0.000 0.000 3.799) 3.799 3.733 ( 0.000 0.000 3.799) 3.799 4.044 ( -0.000 0.000 -0.695) 0.695 4.044 ( 0.000 -0.000 -0.695) 0.695 4.044 ( 0.000 0.000 0.695) 0.695 4.044 ( 0.000 0.000 0.695) 0.695 4.412 ( 0.000 0.000 -10.677) 10.677 4.412 ( -0.000 0.000 10.677) 10.677 4.663 ( -0.000 0.000 -12.570) 12.570 4.663 ( 0.000 0.000 12.570) 12.570 4.881 ( 0.000 0.000 -4.353) 4.353 4.881 ( 0.000 0.000 -4.353) 4.353 4.881 ( 0.000 0.000 4.353) 4.353 4.881 ( 0.000 0.000 4.353) 4.353 5.612 ( -0.000 0.000 -4.322) 4.322 5.612 ( -0.000 0.000 4.322) 4.322 6.013 ( 0.000 0.000 -8.667) 8.667 6.013 ( 0.000 0.000 -8.667) 8.667 6.013 ( -0.000 0.000 8.667) 8.667 6.013 ( 0.000 0.000 8.667) 8.667 6.673 ( 0.000 0.000 -36.371) 36.371 6.673 ( 0.000 -0.000 36.371) 36.371 7.321 ( -0.000 0.000 -8.957) 8.957 7.321 ( 0.000 -0.000 -8.957) 8.957 7.321 ( 0.000 0.000 8.957) 8.957 7.321 ( 0.000 -0.000 8.957) 8.957 7.860 ( 0.000 0.000 -2.578) 2.578 7.860 ( 0.000 0.000 -2.578) 2.578 7.860 ( 0.000 0.000 2.578) 2.578 7.860 ( 0.000 -0.000 2.578) 2.578 8.002 ( 0.000 0.000 -3.516) 3.516 8.002 ( -0.000 0.000 3.516) 3.516 8.190 ( -0.000 -0.000 -4.544) 4.544 8.190 ( 0.000 0.000 -4.544) 4.544 8.190 ( 0.000 -0.000 4.544) 4.544 8.190 ( 0.000 0.000 4.544) 4.544 8.989 ( 0.000 -0.000 -11.813) 11.813 8.989 ( 0.000 -0.000 -11.813) 11.813 8.989 ( -0.000 0.000 11.813) 11.813 8.989 ( 0.000 0.000 11.813) 11.813 9.405 ( 0.000 -0.000 -4.666) 4.666 9.405 ( -0.000 0.000 -4.666) 4.666 9.405 ( 0.000 0.000 4.666) 4.666 9.405 ( 0.000 0.000 4.666) 4.666 10.073 ( 0.000 -0.000 -3.639) 3.639 10.073 ( 0.000 -0.000 3.639) 3.639 11.068 ( 0.000 -0.000 -18.035) 18.035 11.068 ( 0.000 0.000 -18.035) 18.035 11.068 ( 0.000 0.000 18.035) 18.035 11.068 ( 0.000 0.000 18.035) 18.035 11.275 ( 0.000 0.000 -11.811) 11.811 11.275 ( 0.000 -0.000 11.811) 11.811 12.282 ( -0.000 0.000 -11.965) 11.965 12.282 ( 0.000 0.000 -11.965) 11.965 12.282 ( -0.000 -0.000 11.965) 11.965 12.282 ( 0.000 0.000 11.965) 11.965 12.973 ( -0.000 -0.000 -4.506) 4.506 12.973 ( 0.000 -0.000 -4.506) 4.506 12.973 ( -0.000 0.000 4.506) 4.506 12.973 ( 0.000 0.000 4.506) 4.506 13.011 ( 0.000 0.000 -0.034) 0.034 13.011 ( 0.000 0.000 0.034) 0.034 13.278 ( 0.000 0.000 -2.392) 2.392 13.278 ( -0.000 0.000 2.392) 2.392 15.182 ( 0.000 -0.000 -6.822) 6.822 15.182 ( -0.000 -0.000 6.822) 6.822 15.636 ( 0.000 0.000 -3.830) 3.830 15.636 ( 0.000 -0.000 3.830) 3.830 ======================= Grid point 220 (30/42) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 11.881 6.859 -23.649) 27.340 1.170 ( 11.881 6.859 23.649) 27.340 1.230 ( 14.867 8.584 -23.105) 28.785 1.230 ( 14.867 8.584 23.105) 28.785 2.009 ( 14.659 8.463 -34.993) 38.872 2.009 ( 14.659 8.463 34.993) 38.872 2.468 ( 2.826 1.631 -10.775) 11.258 2.468 ( 2.826 1.631 10.775) 11.258 2.481 ( 3.236 1.868 -9.873) 10.557 2.481 ( 3.236 1.868 9.873) 10.557 2.691 ( -0.426 -0.246 -1.251) 1.344 2.691 ( -0.426 -0.246 1.251) 1.344 2.953 ( 1.622 0.937 -4.629) 4.994 2.953 ( 1.622 0.937 4.629) 4.994 3.047 ( -1.044 -0.602 -2.757) 3.008 3.047 ( -1.044 -0.602 2.757) 3.008 3.057 ( -0.193 -0.111 -2.285) 2.296 3.057 ( -0.193 -0.111 2.285) 2.296 3.693 ( -0.187 -0.108 -4.487) 4.492 3.693 ( -0.187 -0.108 4.487) 4.492 3.800 ( 5.482 3.165 -3.607) 7.286 3.800 ( 5.482 3.165 3.607) 7.286 3.824 ( 5.358 3.093 -7.677) 9.859 3.824 ( 5.358 3.093 7.677) 9.859 3.920 ( -6.232 -3.598 -10.552) 12.772 3.920 ( -6.232 -3.598 10.552) 12.772 4.058 ( 1.448 0.836 -1.458) 2.219 4.058 ( 1.448 0.836 1.458) 2.219 4.526 ( 7.349 4.243 -2.811) 8.939 4.526 ( 7.349 4.243 2.811) 8.939 4.681 ( 1.348 0.778 -11.742) 11.845 4.681 ( 1.348 0.778 11.742) 11.845 4.897 ( 1.611 0.930 -5.258) 5.578 4.897 ( 1.611 0.930 5.258) 5.578 4.985 ( 6.826 3.941 -2.075) 8.150 4.985 ( 6.826 3.941 2.075) 8.150 5.645 ( 2.809 1.622 -4.669) 5.685 5.645 ( 2.809 1.622 4.669) 5.685 5.937 ( -5.977 -3.451 -11.327) 13.264 5.937 ( -5.977 -3.451 11.327) 13.264 5.998 ( -1.210 -0.698 -8.785) 8.896 5.998 ( -1.210 -0.698 8.785) 8.896 6.688 ( 1.137 0.656 -29.039) 29.069 6.688 ( 1.137 0.656 29.039) 29.069 7.295 ( -2.418 -1.396 -8.551) 8.995 7.295 ( -2.418 -1.396 8.551) 8.995 7.328 ( -0.040 -0.023 -8.903) 8.903 7.328 ( -0.040 -0.023 8.903) 8.903 7.740 ( -7.109 -4.104 -1.286) 8.309 7.740 ( -7.109 -4.104 1.286) 8.309 7.839 ( -1.766 -1.020 -4.000) 4.490 7.839 ( -1.766 -1.020 4.000) 4.490 8.110 ( 5.304 3.062 -1.639) 6.340 8.110 ( 5.304 3.062 1.639) 6.340 8.183 ( -0.589 -0.340 -4.609) 4.659 8.183 ( -0.589 -0.340 4.609) 4.659 8.309 ( 6.153 3.552 -2.802) 7.637 8.309 ( 6.153 3.552 2.802) 7.637 8.854 ( -5.747 -3.318 -8.167) 10.524 8.854 ( -5.747 -3.318 8.167) 10.524 8.983 ( -0.486 -0.281 -11.372) 11.386 8.983 ( -0.486 -0.281 11.372) 11.386 9.401 ( -0.284 -0.164 -6.098) 6.107 9.401 ( -0.284 -0.164 6.098) 6.107 9.408 ( 1.361 0.786 -3.967) 4.267 9.408 ( 1.361 0.786 3.967) 4.267 10.033 ( -4.114 -2.375 -0.441) 4.771 10.033 ( -4.114 -2.375 0.441) 4.771 11.013 ( -2.688 -1.552 -15.109) 15.425 11.013 ( -2.688 -1.552 15.109) 15.425 11.088 ( 1.635 0.944 -17.852) 17.951 11.088 ( 1.635 0.944 17.852) 17.951 11.373 ( 6.593 3.807 -6.346) 9.911 11.373 ( 6.593 3.807 6.346) 9.911 12.282 ( -0.021 -0.012 -11.897) 11.897 12.282 ( -0.021 -0.012 11.897) 11.897 12.334 ( 2.407 1.390 -12.556) 12.860 12.334 ( 2.407 1.390 12.556) 12.860 12.725 ( -8.356 -4.824 -8.570) 12.905 12.725 ( -8.356 -4.824 8.570) 12.905 12.974 ( 0.105 0.061 -4.633) 4.635 12.974 ( 0.105 0.061 4.633) 4.635 13.131 ( 3.753 2.167 -3.555) 5.605 13.131 ( 3.753 2.167 3.555) 5.605 13.390 ( 4.820 2.783 -4.940) 7.442 13.390 ( 4.820 2.783 4.940) 7.442 15.206 ( 1.146 0.662 -11.761) 11.835 15.206 ( 1.146 0.662 11.761) 11.835 15.505 ( -10.258 -5.922 -3.494) 12.349 15.505 ( -10.258 -5.922 3.494) 12.349 ======================= Grid point 222 (31/42) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 16.502 9.527 -16.730) 25.357 1.506 ( 16.502 9.527 16.730) 25.357 1.581 ( 14.990 8.655 -18.348) 25.225 1.581 ( 14.990 8.655 18.348) 25.225 2.396 ( 13.039 7.528 -10.658) 18.447 2.396 ( 13.039 7.528 10.658) 18.447 2.556 ( 4.622 2.668 -9.301) 10.723 2.556 ( 4.622 2.668 9.301) 10.723 2.563 ( 6.108 3.526 -1.468) 7.204 2.563 ( 6.108 3.526 1.468) 7.204 2.703 ( 2.934 1.694 -3.286) 4.719 2.703 ( 2.934 1.694 3.286) 4.719 3.008 ( -2.501 -1.444 -2.047) 3.539 3.008 ( -2.501 -1.444 2.047) 3.539 3.010 ( 1.390 0.803 -2.808) 3.234 3.010 ( 1.390 0.803 2.808) 3.234 3.062 ( 2.211 1.277 -2.445) 3.535 3.062 ( 2.211 1.277 2.445) 3.535 3.706 ( 1.129 0.652 -2.282) 2.629 3.706 ( 1.129 0.652 2.282) 2.629 3.798 ( -2.865 -1.654 -12.465) 12.897 3.798 ( -2.865 -1.654 12.465) 12.897 3.934 ( 3.312 1.912 -5.180) 6.438 3.934 ( 3.312 1.912 5.180) 6.438 4.014 ( 11.583 6.688 -3.141) 13.739 4.014 ( 11.583 6.688 3.141) 13.739 4.134 ( 5.852 3.379 -4.577) 8.162 4.134 ( 5.852 3.379 4.577) 8.162 4.703 ( 0.262 0.152 -9.004) 9.009 4.703 ( 0.262 0.152 9.004) 9.009 4.725 ( 10.292 5.942 -6.662) 13.624 4.725 ( 10.292 5.942 6.662) 13.624 4.970 ( 4.898 2.828 -7.879) 9.699 4.970 ( 4.898 2.828 7.879) 9.699 5.117 ( 4.083 2.357 -2.933) 5.552 5.117 ( 4.083 2.357 2.933) 5.552 5.727 ( 3.725 2.151 -5.835) 7.249 5.727 ( 3.725 2.151 5.835) 7.249 5.781 ( -6.830 -3.943 -11.516) 13.958 5.781 ( -6.830 -3.943 11.516) 13.958 5.971 ( -0.471 -0.272 -7.510) 7.529 5.971 ( -0.471 -0.272 7.510) 7.529 6.712 ( 0.711 0.411 -19.147) 19.165 6.712 ( 0.711 0.411 19.147) 19.165 7.205 ( -5.658 -3.266 -7.446) 9.905 7.205 ( -5.658 -3.266 7.446) 9.905 7.286 ( -4.514 -2.606 -8.931) 10.341 7.286 ( -4.514 -2.606 8.931) 10.341 7.562 ( -8.430 -4.867 -6.267) 11.577 7.562 ( -8.430 -4.867 6.267) 11.577 7.787 ( -2.458 -1.419 -6.982) 7.537 7.787 ( -2.458 -1.419 6.982) 7.537 8.093 ( -7.410 -4.278 -12.334) 15.011 8.093 ( -7.410 -4.278 12.334) 15.011 8.168 ( -0.584 -0.337 -4.771) 4.819 8.168 ( -0.584 -0.337 4.771) 4.819 8.408 ( 6.791 3.921 -7.463) 10.825 8.408 ( 6.791 3.921 7.463) 10.825 8.953 ( 10.561 6.097 -11.990) 17.102 8.953 ( 10.561 6.097 11.990) 17.102 8.968 ( -0.750 -0.433 -10.190) 10.227 8.968 ( -0.750 -0.433 10.190) 10.227 9.392 ( -0.502 -0.290 -8.788) 8.807 9.392 ( -0.502 -0.290 8.788) 8.807 9.452 ( 1.389 0.802 -7.941) 8.101 9.452 ( 1.389 0.802 7.941) 8.101 9.928 ( -2.794 -1.613 -2.562) 4.119 9.928 ( -2.794 -1.613 2.562) 4.119 10.981 ( -0.364 -0.210 -17.774) 17.779 10.981 ( -0.364 -0.210 17.774) 17.779 11.137 ( 2.454 1.417 -17.400) 17.629 11.137 ( 2.454 1.417 17.400) 17.629 11.535 ( 7.461 4.308 -6.425) 10.747 11.535 ( 7.461 4.308 6.425) 10.747 12.282 ( 0.049 0.028 -11.739) 11.740 12.282 ( 0.049 0.028 11.739) 11.740 12.296 ( -4.965 -2.867 -12.233) 13.510 12.296 ( -4.965 -2.867 12.233) 13.510 12.696 ( 4.071 2.351 -16.303) 16.967 12.696 ( 4.071 2.351 16.303) 16.967 12.977 ( 0.134 0.077 -4.932) 4.934 12.977 ( 0.134 0.077 4.932) 4.934 13.195 ( 0.514 0.297 -2.629) 2.696 13.195 ( 0.514 0.297 2.629) 2.696 13.450 ( 2.285 1.319 -3.810) 4.635 13.450 ( 2.285 1.319 3.810) 4.635 15.139 ( -10.947 -6.320 -7.926) 14.920 15.139 ( -10.947 -6.320 7.926) 14.920 15.281 ( -4.913 -2.837 -11.124) 12.487 15.281 ( -4.913 -2.837 11.124) 12.487 ======================= Grid point 224 (32/42) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 16.294 9.407 -10.913) 21.751 1.886 ( 16.294 9.407 10.913) 21.751 1.902 ( 12.944 7.473 -12.876) 19.728 1.902 ( 12.944 7.473 12.876) 19.728 2.473 ( -0.694 -0.401 -3.268) 3.365 2.473 ( -0.694 -0.401 3.268) 3.365 2.649 ( 0.370 0.214 -0.850) 0.952 2.649 ( 0.370 0.214 0.850) 0.952 2.664 ( 4.431 2.558 -6.824) 8.529 2.664 ( 4.431 2.558 6.824) 8.529 2.930 ( -4.255 -2.457 -1.260) 5.072 2.930 ( -4.255 -2.457 1.260) 5.072 2.952 ( 8.035 4.639 -4.645) 10.376 2.952 ( 8.035 4.639 4.645) 10.376 3.008 ( 3.822 2.206 -1.626) 4.703 3.008 ( 3.822 2.206 1.626) 4.703 3.158 ( 5.372 3.102 -3.664) 7.205 3.158 ( 5.372 3.102 3.664) 7.205 3.736 ( 1.325 0.765 -1.175) 1.930 3.736 ( 1.325 0.765 1.175) 1.930 3.762 ( -0.261 -0.151 -10.002) 10.007 3.762 ( -0.261 -0.151 10.002) 10.007 3.973 ( 0.676 0.390 -2.012) 2.159 3.973 ( 0.676 0.390 2.012) 2.159 4.302 ( 7.745 4.471 -7.500) 11.672 4.302 ( 7.745 4.471 7.500) 11.672 4.328 ( 14.785 8.536 -6.297) 18.196 4.328 ( 14.785 8.536 6.297) 18.196 4.694 ( -0.902 -0.520 -7.099) 7.175 4.694 ( -0.902 -0.520 7.099) 7.175 4.973 ( 8.924 5.152 -14.677) 17.933 4.973 ( 8.924 5.152 14.677) 17.933 5.111 ( 7.107 4.103 -10.392) 13.242 5.111 ( 7.107 4.103 10.392) 13.242 5.180 ( 4.010 2.315 -10.212) 11.212 5.180 ( 4.010 2.315 10.212) 11.212 5.664 ( -2.753 -1.590 -8.455) 9.033 5.664 ( -2.753 -1.590 8.455) 9.033 5.756 ( -1.782 -1.029 -10.428) 10.629 5.756 ( -1.782 -1.029 10.428) 10.629 6.035 ( 6.629 3.827 -2.708) 8.119 6.035 ( 6.629 3.827 2.708) 8.119 6.717 ( -0.271 -0.156 -14.061) 14.065 6.717 ( -0.271 -0.156 14.061) 14.065 7.035 ( -9.117 -5.264 -6.341) 12.290 7.035 ( -9.117 -5.264 6.341) 12.290 7.089 ( -12.670 -7.315 -7.484) 16.433 7.089 ( -12.670 -7.315 7.484) 16.433 7.379 ( -7.154 -4.131 -14.784) 16.936 7.379 ( -7.154 -4.131 14.784) 16.936 7.737 ( -1.842 -1.063 -9.636) 9.868 7.737 ( -1.842 -1.063 9.636) 9.868 7.939 ( -4.697 -2.712 -10.855) 12.135 7.939 ( -4.697 -2.712 10.855) 12.135 8.158 ( -0.328 -0.189 -4.954) 4.969 8.158 ( -0.328 -0.189 4.954) 4.969 8.589 ( 7.720 4.457 -11.132) 14.261 8.589 ( 7.720 4.457 11.132) 14.261 8.952 ( -0.639 -0.369 -8.697) 8.728 8.952 ( -0.639 -0.369 8.697) 8.728 9.133 ( 3.150 1.819 -8.960) 9.670 9.133 ( 3.150 1.819 8.960) 9.670 9.379 ( -0.625 -0.361 -11.105) 11.129 9.379 ( -0.625 -0.361 11.105) 11.129 9.469 ( 1.863 1.076 -14.575) 14.733 9.469 ( 1.863 1.076 14.575) 14.733 9.976 ( 6.310 3.643 -8.248) 11.005 9.976 ( 6.310 3.643 8.248) 11.005 10.978 ( -0.254 -0.147 -21.095) 21.098 10.978 ( -0.254 -0.147 21.095) 21.098 11.192 ( 2.253 1.301 -16.881) 17.081 11.192 ( 2.253 1.301 16.881) 17.081 11.718 ( 8.632 4.983 -8.252) 12.939 11.718 ( 8.632 4.983 8.252) 12.939 12.178 ( -4.665 -2.693 -13.613) 14.640 12.178 ( -4.665 -2.693 13.613) 14.640 12.284 ( 0.146 0.085 -11.576) 11.577 12.284 ( 0.146 0.085 11.576) 11.577 12.803 ( 3.652 2.109 -17.456) 17.958 12.803 ( 3.652 2.109 17.456) 17.958 12.980 ( 0.093 0.054 -5.239) 5.240 12.980 ( 0.093 0.054 5.239) 5.240 13.119 ( -5.764 -3.328 -2.250) 7.025 13.119 ( -5.764 -3.328 2.250) 7.025 13.553 ( 6.171 3.563 -6.844) 9.880 13.553 ( 6.171 3.563 6.844) 9.880 14.811 ( -15.149 -8.746 -3.719) 17.884 14.811 ( -15.149 -8.746 3.719) 17.884 15.216 ( -2.517 -1.453 -16.330) 16.587 15.216 ( -2.517 -1.453 16.330) 16.587 ======================= Grid point 226 (33/42) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 9.351 5.399 -7.707) 13.266 2.159 ( 9.351 5.399 7.707) 13.266 2.230 ( 13.528 7.810 -6.214) 16.811 2.230 ( 13.528 7.810 6.214) 16.811 2.437 ( -2.326 -1.343 -3.002) 4.028 2.437 ( -2.326 -1.343 3.002) 4.028 2.648 ( -0.131 -0.076 -1.972) 1.978 2.648 ( -0.131 -0.076 1.972) 1.978 2.713 ( -2.208 -1.275 -1.497) 2.956 2.713 ( -2.208 -1.275 1.497) 2.956 2.841 ( -1.730 -0.999 -1.151) 2.306 2.841 ( -1.730 -0.999 1.151) 2.306 2.941 ( -1.575 -0.909 -0.513) 1.889 2.941 ( -1.575 -0.909 0.513) 1.889 3.118 ( 1.122 0.648 -3.176) 3.430 3.118 ( 1.122 0.648 3.176) 3.430 3.337 ( 7.385 4.263 -2.004) 8.759 3.337 ( 7.385 4.263 2.004) 8.759 3.761 ( 0.815 0.471 -1.364) 1.657 3.761 ( 0.815 0.471 1.364) 1.657 3.789 ( 2.541 1.467 -4.388) 5.278 3.789 ( 2.541 1.467 4.388) 5.278 3.980 ( 0.028 0.016 -1.836) 1.836 3.980 ( 0.028 0.016 1.836) 1.836 4.451 ( 4.800 2.771 -6.719) 8.710 4.451 ( 4.800 2.771 6.719) 8.710 4.592 ( 6.034 3.484 -7.198) 10.017 4.592 ( 6.034 3.484 7.198) 10.017 4.673 ( -0.756 -0.437 -6.180) 6.241 4.673 ( -0.756 -0.437 6.180) 6.241 5.043 ( 1.946 1.124 -19.015) 19.147 5.043 ( 1.946 1.124 19.015) 19.147 5.272 ( 6.456 3.728 -11.468) 13.678 5.272 ( 6.456 3.728 11.468) 13.678 5.379 ( 6.432 3.713 -13.466) 15.378 5.379 ( 6.432 3.713 13.466) 15.378 5.680 ( -4.021 -2.321 -11.792) 12.673 5.680 ( -4.021 -2.321 11.792) 12.673 5.707 ( 9.712 5.607 -5.534) 12.505 5.707 ( 9.712 5.607 5.534) 12.505 6.238 ( 10.357 5.979 -4.821) 12.894 6.238 ( 10.357 5.979 4.821) 12.894 6.629 ( -12.755 -7.364 -4.958) 15.541 6.629 ( -12.755 -7.364 4.958) 15.541 6.800 ( -11.086 -6.400 -5.644) 13.990 6.800 ( -11.086 -6.400 5.644) 13.990 6.816 ( -5.042 -2.911 -10.219) 11.761 6.816 ( -5.042 -2.911 10.219) 11.761 7.241 ( -4.739 -2.736 -12.917) 14.028 7.241 ( -4.739 -2.736 12.917) 14.028 7.706 ( -0.884 -0.511 -11.004) 11.052 7.706 ( -0.884 -0.511 11.004) 11.052 7.873 ( -1.523 -0.880 -7.277) 7.487 7.873 ( -1.523 -0.880 7.277) 7.487 8.153 ( -0.128 -0.074 -5.066) 5.068 8.153 ( -0.128 -0.074 5.066) 5.068 8.727 ( 4.003 2.311 -9.067) 10.177 8.727 ( 4.003 2.311 9.067) 10.177 8.941 ( -0.313 -0.180 -7.394) 7.403 8.941 ( -0.313 -0.180 7.394) 7.403 9.135 ( -0.945 -0.545 -11.953) 12.003 9.135 ( -0.945 -0.545 11.953) 12.003 9.366 ( -0.478 -0.276 -12.479) 12.491 9.366 ( -0.478 -0.276 12.479) 12.491 9.544 ( 3.312 1.912 -13.752) 14.274 9.544 ( 3.312 1.912 13.752) 14.274 10.137 ( 6.268 3.619 -15.096) 16.741 10.137 ( 6.268 3.619 15.096) 16.741 10.967 ( -0.573 -0.331 -22.505) 22.515 10.967 ( -0.573 -0.331 22.505) 22.515 11.234 ( 1.306 0.754 -16.484) 16.553 11.234 ( 1.306 0.754 16.484) 16.553 11.902 ( 5.939 3.429 -6.401) 9.381 11.902 ( 5.939 3.429 6.401) 9.381 12.115 ( 0.360 0.208 -11.287) 11.294 12.115 ( 0.360 0.208 11.287) 11.294 12.288 ( 0.136 0.079 -11.463) 11.464 12.288 ( 0.136 0.079 11.463) 11.464 12.769 ( -6.801 -3.926 -8.295) 11.422 12.769 ( -6.801 -3.926 8.295) 11.422 12.981 ( 0.038 0.022 -5.441) 5.441 12.981 ( 0.038 0.022 5.441) 5.441 13.055 ( 1.116 0.644 -13.884) 13.943 13.055 ( 1.116 0.644 13.884) 13.943 13.691 ( 5.252 3.032 -4.461) 7.528 13.691 ( 5.252 3.032 4.461) 7.528 14.502 ( -10.962 -6.329 -7.096) 14.512 14.502 ( -10.962 -6.329 7.096) 14.512 15.162 ( -1.922 -1.110 -15.726) 15.882 15.162 ( -1.922 -1.110 15.726) 15.882 ======================= Grid point 228 (34/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -0.000 -0.000 -3.985) 3.985 2.296 ( -0.000 -0.000 3.985) 3.985 2.383 ( 0.000 0.000 -2.805) 2.805 2.383 ( 0.000 0.000 2.805) 2.805 2.445 ( -0.000 -0.000 -0.845) 0.845 2.445 ( -0.000 -0.000 0.845) 0.845 2.610 ( 0.000 0.000 -2.353) 2.353 2.610 ( 0.000 0.000 2.353) 2.353 2.646 ( 0.000 0.000 -2.571) 2.571 2.646 ( 0.000 0.000 2.571) 2.571 2.842 ( 0.000 0.000 -1.905) 1.905 2.842 ( 0.000 0.000 1.905) 1.905 2.921 ( 0.000 0.000 -0.374) 0.374 2.921 ( 0.000 0.000 0.374) 0.374 3.124 ( 0.000 0.000 -4.474) 4.474 3.124 ( 0.000 0.000 4.474) 4.474 3.419 ( 0.000 0.000 -4.111) 4.111 3.419 ( 0.000 0.000 4.111) 4.111 3.771 ( 0.000 0.000 -1.591) 1.591 3.771 ( 0.000 0.000 1.591) 1.591 3.834 ( 0.000 0.000 -1.611) 1.611 3.834 ( 0.000 0.000 1.611) 1.611 3.979 ( 0.000 0.000 -2.072) 2.072 3.979 ( 0.000 0.000 2.072) 2.072 4.507 ( 0.000 0.000 -0.494) 0.494 4.507 ( 0.000 0.000 0.494) 0.494 4.630 ( 0.000 0.000 -11.851) 11.851 4.630 ( 0.000 0.000 11.851) 11.851 4.664 ( 0.000 0.000 -4.155) 4.155 4.664 ( 0.000 0.000 4.155) 4.155 5.100 ( 0.000 0.000 -0.477) 0.477 5.100 ( 0.000 0.000 0.477) 0.477 5.362 ( 0.000 0.000 -9.289) 9.289 5.362 ( 0.000 0.000 9.289) 9.289 5.406 ( 0.000 0.000 -19.723) 19.723 5.406 ( 0.000 0.000 19.723) 19.723 5.618 ( 0.000 0.000 -7.906) 7.906 5.618 ( 0.000 0.000 7.906) 7.906 5.986 ( -0.000 -0.000 -4.683) 4.683 5.986 ( -0.000 -0.000 4.683) 4.683 6.320 ( 0.000 0.000 -2.069) 2.069 6.320 ( 0.000 0.000 2.069) 2.069 6.434 ( -0.000 -0.000 -3.936) 3.936 6.434 ( -0.000 -0.000 3.936) 3.936 6.596 ( 0.000 0.000 -1.103) 1.103 6.596 ( 0.000 0.000 1.103) 1.103 6.795 ( 0.000 0.000 -5.921) 5.921 6.795 ( 0.000 0.000 5.921) 5.921 7.182 ( 0.000 0.000 -0.227) 0.227 7.182 ( 0.000 0.000 0.227) 0.227 7.696 ( 0.000 0.000 -11.367) 11.367 7.696 ( 0.000 0.000 11.367) 11.367 7.857 ( 0.000 0.000 -5.819) 5.819 7.857 ( 0.000 0.000 5.819) 5.819 8.152 ( 0.000 0.000 -5.098) 5.098 8.152 ( 0.000 0.000 5.098) 5.098 8.770 ( 0.000 0.000 -6.641) 6.641 8.770 ( 0.000 0.000 6.641) 6.641 8.937 ( 0.000 0.000 -6.836) 6.836 8.937 ( 0.000 0.000 6.836) 6.836 9.125 ( 0.000 0.000 -13.385) 13.385 9.125 ( 0.000 0.000 13.385) 13.385 9.360 ( 0.000 0.000 -12.906) 12.906 9.360 ( 0.000 0.000 12.906) 12.906 9.584 ( 0.000 0.000 -12.293) 12.293 9.584 ( 0.000 0.000 12.293) 12.293 10.215 ( 0.000 0.000 -17.840) 17.840 10.215 ( 0.000 0.000 17.840) 17.840 10.959 ( 0.000 0.000 -22.639) 22.639 10.959 ( 0.000 0.000 22.639) 22.639 11.249 ( 0.000 0.000 -16.336) 16.336 11.249 ( 0.000 0.000 16.336) 16.336 11.951 ( 0.000 0.000 -1.513) 1.513 11.951 ( 0.000 0.000 1.513) 1.513 12.166 ( 0.000 0.000 -4.081) 4.081 12.166 ( 0.000 0.000 4.081) 4.081 12.289 ( 0.000 0.000 -11.424) 11.424 12.289 ( 0.000 0.000 11.424) 11.424 12.649 ( 0.000 0.000 -7.926) 7.926 12.649 ( -0.000 -0.000 7.926) 7.926 12.982 ( 0.000 0.000 -5.507) 5.507 12.982 ( 0.000 0.000 5.507) 5.507 13.082 ( 0.000 0.000 -16.500) 16.500 13.082 ( 0.000 0.000 16.500) 16.500 13.760 ( 0.000 0.000 -1.794) 1.794 13.760 ( 0.000 0.000 1.794) 1.794 14.364 ( 0.000 0.000 -9.814) 9.814 14.364 ( 0.000 0.000 9.814) 9.814 15.139 ( 0.000 0.000 -15.155) 15.155 15.139 ( 0.000 0.000 15.155) 15.155 ======================= Grid point 242 (35/42) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 9.317 16.137 -18.482) 26.245 1.410 ( 9.317 16.137 18.482) 26.245 1.487 ( 8.869 15.362 -19.557) 26.404 1.487 ( 8.869 15.362 19.557) 26.404 2.298 ( 10.256 17.764 -19.834) 28.533 2.298 ( 10.256 17.764 19.834) 28.533 2.519 ( 1.944 3.367 -3.681) 5.354 2.519 ( 1.944 3.367 3.681) 5.354 2.546 ( 2.703 4.682 -0.425) 5.423 2.546 ( 2.703 4.682 0.425) 5.423 2.692 ( 0.545 0.945 -1.112) 1.558 2.692 ( 0.545 0.945 1.112) 1.558 2.991 ( 1.259 2.181 -3.553) 4.355 2.991 ( 1.259 2.181 3.553) 4.355 3.029 ( -0.836 -1.448 -2.157) 2.730 3.029 ( -0.836 -1.448 2.157) 2.730 3.052 ( 0.275 0.476 -1.588) 1.681 3.052 ( 0.275 0.476 1.588) 1.681 3.713 ( 1.233 2.136 -2.922) 3.824 3.713 ( 1.233 2.136 2.922) 3.824 3.807 ( -2.040 -3.534 -11.190) 11.911 3.807 ( -2.040 -3.534 11.190) 11.911 3.903 ( 3.623 6.276 -0.201) 7.250 3.903 ( 3.623 6.276 0.201) 7.250 3.967 ( 4.922 8.526 -2.837) 10.245 3.967 ( 4.922 8.526 2.837) 10.245 4.094 ( 1.847 3.199 -0.775) 3.775 4.094 ( 1.847 3.199 0.775) 3.775 4.646 ( 4.004 6.935 -3.165) 8.610 4.646 ( 4.004 6.935 3.165) 8.610 4.732 ( 2.539 4.397 -7.059) 8.695 4.732 ( 2.539 4.397 7.059) 8.695 4.909 ( 0.372 0.645 -2.072) 2.202 4.909 ( 0.372 0.645 2.072) 2.202 5.103 ( 3.775 6.539 -1.295) 7.661 5.103 ( 3.775 6.539 1.295) 7.661 5.698 ( 1.391 2.409 -6.381) 6.961 5.698 ( 1.391 2.409 6.381) 6.961 5.835 ( -2.707 -4.688 -10.193) 11.541 5.835 ( -2.707 -4.688 10.193) 11.541 5.974 ( -0.962 -1.666 -8.674) 8.885 5.974 ( -0.962 -1.666 8.674) 8.885 6.704 ( 0.416 0.720 -21.408) 21.424 6.704 ( 0.416 0.720 21.408) 21.424 7.220 ( -3.872 -6.707 -7.025) 10.456 7.220 ( -3.872 -6.707 7.025) 10.456 7.321 ( -0.677 -1.172 -10.489) 10.576 7.321 ( -0.677 -1.172 10.489) 10.576 7.625 ( -3.933 -6.812 -1.809) 8.071 7.625 ( -3.933 -6.812 1.809) 8.071 7.793 ( -2.035 -3.524 -5.593) 6.917 7.793 ( -2.035 -3.524 5.593) 6.917 8.140 ( -2.081 -3.605 -7.708) 8.760 8.140 ( -2.081 -3.605 7.708) 8.760 8.180 ( 0.191 0.331 -2.350) 2.381 8.180 ( 0.191 0.331 2.350) 2.381 8.373 ( 2.209 3.826 -3.333) 5.534 8.373 ( 2.209 3.826 3.333) 5.534 8.831 ( 1.718 2.976 -5.521) 6.504 8.831 ( 1.718 2.976 5.521) 6.504 9.018 ( 2.471 4.279 -10.742) 11.824 9.018 ( 2.471 4.279 10.742) 11.824 9.350 ( -1.416 -2.453 -3.269) 4.325 9.350 ( -1.416 -2.453 3.269) 4.325 9.492 ( 2.854 4.943 -7.521) 9.442 9.492 ( 2.854 4.943 7.521) 9.442 9.952 ( -2.783 -4.820 -1.078) 5.669 9.952 ( -2.783 -4.820 1.078) 5.669 10.943 ( -2.126 -3.683 -11.338) 12.110 10.943 ( -2.126 -3.683 11.338) 12.110 11.155 ( 2.539 4.397 -10.710) 11.852 11.155 ( 2.539 4.397 10.710) 11.852 11.487 ( 3.992 6.915 -5.114) 9.482 11.487 ( 3.992 6.915 5.114) 9.482 12.243 ( -1.994 -3.453 -0.452) 4.013 12.243 ( -1.994 -3.453 0.452) 4.013 12.394 ( 1.626 2.816 -2.960) 4.397 12.394 ( 1.626 2.816 2.960) 4.397 12.645 ( -0.568 -0.984 -14.286) 14.332 12.645 ( -0.568 -0.984 14.286) 14.332 12.984 ( 0.595 1.030 -4.552) 4.705 12.984 ( 0.595 1.030 4.552) 4.705 13.189 ( 1.560 2.702 -2.867) 4.238 13.189 ( 1.560 2.702 2.867) 4.238 13.435 ( 0.713 1.235 -0.352) 1.469 13.435 ( 0.713 1.235 0.352) 1.469 15.205 ( -1.372 -2.377 -13.504) 13.780 15.205 ( -1.372 -2.377 13.504) 13.780 15.306 ( -7.076 -12.256 -0.293) 14.155 15.306 ( -7.076 -12.256 0.293) 14.155 ======================= Grid point 244 (36/42) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 12.440 15.159 -12.607) 23.312 1.760 ( 12.440 15.159 12.607) 23.312 1.794 ( 10.508 12.179 -14.597) 21.721 1.794 ( 10.508 12.179 14.597) 21.721 2.473 ( 0.570 0.599 -2.708) 2.831 2.473 ( 0.570 0.599 2.708) 2.831 2.626 ( 3.489 3.995 -6.593) 8.462 2.626 ( 3.489 3.995 6.593) 8.462 2.646 ( 1.541 2.290 -1.041) 2.950 2.646 ( 1.541 2.290 1.041) 2.950 2.845 ( 11.452 13.145 -9.105) 19.668 2.845 ( 11.452 13.145 9.105) 19.668 2.972 ( -2.934 -1.903 -0.904) 3.612 2.972 ( -2.934 -1.903 0.904) 3.612 2.999 ( -0.483 -1.699 -1.276) 2.179 2.999 ( -0.483 -1.699 1.276) 2.179 3.112 ( 3.116 2.854 -3.928) 5.769 3.112 ( 3.116 2.854 3.928) 5.769 3.750 ( -0.811 0.027 -8.744) 8.781 3.750 ( -0.811 0.027 8.744) 8.781 3.773 ( 0.579 3.565 -3.439) 4.987 3.773 ( 0.579 3.565 3.439) 4.987 4.022 ( 0.328 7.176 -3.290) 7.901 4.022 ( 0.328 7.176 3.290) 7.901 4.173 ( 10.046 8.426 -4.689) 13.925 4.173 ( 10.046 8.426 4.689) 13.925 4.215 ( 7.930 4.804 -4.977) 10.523 4.215 ( 7.930 4.804 4.977) 10.523 4.738 ( -0.995 3.713 -7.394) 8.334 4.738 ( -0.995 3.713 7.394) 8.334 4.870 ( 6.440 6.470 -9.889) 13.458 4.870 ( 6.440 6.470 9.889) 13.458 4.951 ( 7.382 -2.820 -8.570) 11.657 4.951 ( 7.382 -2.820 8.570) 11.657 5.217 ( 2.058 6.618 -3.538) 7.782 5.217 ( 2.058 6.618 3.538) 7.782 5.646 ( -2.505 -6.181 -7.501) 10.038 5.646 ( -2.505 -6.181 7.501) 10.038 5.838 ( -2.057 4.653 -6.812) 8.502 5.838 ( -2.057 4.653 6.812) 8.502 5.978 ( 4.240 2.810 -3.122) 5.968 5.978 ( 4.240 2.810 3.122) 5.968 6.711 ( 0.098 -0.706 -14.870) 14.887 6.711 ( 0.098 -0.706 14.870) 14.887 7.023 ( -7.020 -13.820 -6.090) 16.654 7.023 ( -7.020 -13.820 6.090) 16.654 7.261 ( -5.468 -1.284 -11.967) 13.220 7.261 ( -5.468 -1.284 11.967) 13.220 7.472 ( -7.747 -4.091 -7.141) 11.302 7.472 ( -7.747 -4.091 7.141) 11.302 7.726 ( -0.343 -4.272 -8.432) 9.459 7.726 ( -0.343 -4.272 8.432) 9.459 8.000 ( -6.119 -5.006 -10.925) 13.485 8.000 ( -6.119 -5.006 10.925) 13.485 8.183 ( -0.819 1.669 -3.677) 4.120 8.183 ( -0.819 1.669 3.677) 4.120 8.509 ( 6.465 5.730 -10.267) 13.418 8.509 ( 6.465 5.730 10.267) 13.418 8.888 ( 3.419 -2.724 -8.278) 9.361 8.888 ( 3.419 -2.724 8.278) 9.361 9.143 ( 2.970 7.919 -9.229) 12.518 9.143 ( 2.970 7.919 9.229) 12.518 9.312 ( 0.741 -4.070 -6.436) 7.651 9.312 ( 0.741 -4.070 6.436) 7.651 9.555 ( -2.029 5.183 -10.546) 11.924 9.555 ( -2.029 5.183 10.546) 11.924 9.917 ( 2.686 0.965 -4.902) 5.672 9.917 ( 2.686 0.965 4.902) 5.672 10.898 ( 1.900 -5.129 -12.728) 13.853 10.898 ( 1.900 -5.129 12.728) 13.853 11.238 ( 0.785 6.379 -7.717) 10.043 11.238 ( 0.785 6.379 7.717) 10.043 11.634 ( 6.129 5.392 -7.330) 10.971 11.634 ( 6.129 5.392 7.330) 10.971 12.164 ( -1.841 -5.355 -8.452) 10.174 12.164 ( -1.841 -5.355 8.452) 10.174 12.406 ( -4.956 6.655 -6.513) 10.549 12.406 ( -4.956 6.655 6.513) 10.549 12.695 ( 6.089 -1.895 -16.397) 17.594 12.695 ( 6.089 -1.895 16.397) 17.594 13.019 ( 0.429 4.419 -4.202) 6.113 13.019 ( 0.429 4.419 4.202) 6.113 13.185 ( -3.481 -1.406 -1.858) 4.189 13.185 ( -3.481 -1.406 1.858) 4.189 13.479 ( 4.048 1.378 -6.915) 8.131 13.479 ( 4.048 1.378 6.915) 8.131 14.970 ( -13.278 -10.488 -2.385) 17.087 14.970 ( -13.278 -10.488 2.385) 17.087 15.192 ( -0.157 -5.953 -16.486) 17.529 15.192 ( -0.157 -5.953 16.486) 17.529 ======================= Grid point 246 (37/42) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 9.098 8.944 -9.575) 15.951 2.069 ( 9.098 8.944 9.575) 15.951 2.110 ( 11.966 12.529 -8.008) 19.086 2.110 ( 11.966 12.529 8.008) 19.086 2.459 ( -1.359 -0.855 -3.031) 3.430 2.459 ( -1.359 -0.855 3.031) 3.430 2.653 ( -0.071 0.385 -1.515) 1.564 2.653 ( -0.071 0.385 1.515) 1.564 2.717 ( 1.495 2.051 -4.376) 5.058 2.717 ( 1.495 2.051 4.376) 5.058 2.886 ( -4.136 -1.508 -0.303) 4.413 2.886 ( -4.136 -1.508 0.303) 4.413 2.957 ( -1.424 -1.402 -0.671) 2.108 2.957 ( -1.424 -1.402 0.671) 2.108 3.103 ( 2.512 3.300 -1.503) 4.411 3.103 ( 2.512 3.300 1.503) 4.411 3.229 ( 9.128 4.387 -1.719) 10.272 3.229 ( 9.128 4.387 1.719) 10.272 3.749 ( 1.340 -0.065 -6.636) 6.770 3.749 ( 1.340 -0.065 6.636) 6.770 3.827 ( -1.494 7.728 -0.469) 7.885 3.827 ( -1.494 7.728 0.469) 7.885 4.067 ( -3.465 8.871 -2.646) 9.885 4.067 ( -3.465 8.871 2.646) 9.885 4.385 ( 7.203 4.001 -6.771) 10.665 4.385 ( 7.203 4.001 6.771) 10.665 4.461 ( 11.148 4.264 -6.313) 13.503 4.461 ( 11.148 4.264 6.313) 13.503 4.714 ( -3.023 0.978 -7.343) 8.001 4.714 ( -3.023 0.978 7.343) 8.001 4.955 ( 5.356 -4.707 -13.172) 14.978 4.955 ( 5.356 -4.707 13.172) 14.978 5.166 ( 11.315 5.381 -3.325) 12.963 5.166 ( 11.315 5.381 3.325) 12.963 5.339 ( 4.955 8.369 -10.313) 14.176 5.339 ( 4.955 8.369 10.313) 14.176 5.555 ( 0.105 -7.235 -8.504) 11.166 5.555 ( 0.105 -7.235 8.504) 11.166 5.811 ( -3.924 3.879 -10.775) 12.105 5.811 ( -3.924 3.879 10.775) 12.105 6.173 ( 8.369 10.957 -5.209) 14.738 6.173 ( 8.369 10.957 5.209) 14.738 6.632 ( -6.507 -14.802 -5.542) 17.092 6.632 ( -6.507 -14.802 5.542) 17.092 6.783 ( -2.610 -6.305 -11.278) 13.182 6.783 ( -2.610 -6.305 11.278) 13.182 7.097 ( -13.213 0.548 -8.837) 15.905 7.097 ( -13.213 0.548 8.837) 15.905 7.306 ( -6.797 -2.673 -11.815) 13.890 7.306 ( -6.797 -2.673 11.815) 13.890 7.700 ( 0.853 -2.607 -9.401) 9.793 7.700 ( 0.853 -2.607 9.401) 9.793 7.875 ( -3.062 -3.996 -8.925) 10.247 7.875 ( -3.062 -3.996 8.925) 10.247 8.186 ( -1.394 2.783 -4.367) 5.363 8.186 ( -1.394 2.783 4.367) 5.363 8.659 ( 5.629 2.133 -10.047) 11.712 8.659 ( 5.629 2.133 10.047) 11.712 8.902 ( 1.943 -3.047 -6.301) 7.264 8.902 ( 1.943 -3.047 6.301) 7.264 9.199 ( -2.924 4.033 -9.700) 10.905 9.199 ( -2.924 4.033 9.700) 10.905 9.318 ( 3.257 -2.047 -8.331) 9.176 9.318 ( 3.257 -2.047 8.331) 9.176 9.568 ( -0.984 4.580 -9.660) 10.736 9.568 ( -0.984 4.580 9.660) 10.736 10.029 ( 7.258 0.590 -13.892) 15.685 10.029 ( 7.258 0.590 13.892) 15.685 10.895 ( 2.875 -4.255 -14.925) 15.784 10.895 ( 2.875 -4.255 14.925) 15.784 11.308 ( -0.869 7.887 -8.089) 11.332 11.308 ( -0.869 7.887 8.089) 11.332 11.800 ( 7.993 2.979 -9.046) 12.434 11.800 ( 7.993 2.979 9.046) 12.434 12.085 ( -1.076 -4.594 -11.423) 12.359 12.085 ( -1.076 -4.594 11.423) 12.359 12.377 ( -5.094 5.104 -9.064) 11.582 12.377 ( -5.094 5.104 9.064) 11.582 12.750 ( 2.599 -4.013 -12.221) 13.123 12.750 ( 2.599 -4.013 12.221) 13.123 13.040 ( -5.273 1.535 -1.895) 5.810 13.040 ( -5.273 1.535 1.895) 5.810 13.125 ( -1.514 7.202 -5.457) 9.162 13.125 ( -1.514 7.202 5.457) 9.162 13.589 ( 7.430 -0.143 -5.814) 9.435 13.589 ( 7.430 -0.143 5.814) 9.435 14.642 ( -13.250 -8.178 -4.289) 16.150 14.642 ( -13.250 -8.178 4.289) 16.150 15.127 ( 0.515 -7.290 -16.021) 17.609 15.127 ( 0.515 -7.290 16.021) 17.609 ======================= Grid point 248 (38/42) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 5.210 4.628 -5.256) 8.729 2.264 ( 5.210 4.628 5.256) 8.729 2.389 ( 4.874 4.572 -3.010) 7.329 2.389 ( 4.874 4.572 3.010) 7.329 2.426 ( 1.083 3.457 -3.338) 4.926 2.426 ( 1.083 3.457 3.338) 4.926 2.651 ( -1.888 -0.630 -1.591) 2.548 2.651 ( -1.888 -0.630 1.591) 2.548 2.667 ( -4.748 -1.649 -0.739) 5.080 2.667 ( -4.748 -1.649 0.739) 5.080 2.853 ( -0.337 1.713 -2.061) 2.701 2.853 ( -0.337 1.713 2.061) 2.701 2.923 ( -0.806 -1.006 -0.746) 1.490 2.923 ( -0.806 -1.006 0.746) 1.490 3.117 ( 0.150 -0.874 -4.453) 4.540 3.117 ( 0.150 -0.874 4.453) 4.540 3.384 ( 4.047 0.866 -3.209) 5.237 3.384 ( 4.047 0.866 3.209) 5.237 3.788 ( 2.255 -0.055 -1.584) 2.756 3.788 ( 2.255 -0.055 1.584) 2.756 3.867 ( -3.691 8.891 -0.356) 9.634 3.867 ( -3.691 8.891 0.356) 9.634 4.090 ( -4.931 10.149 -2.912) 11.654 4.090 ( -4.931 10.149 2.912) 11.654 4.486 ( 2.142 -1.121 -8.434) 8.773 4.486 ( 2.142 -1.121 8.434) 8.773 4.567 ( 2.487 -1.864 -7.314) 7.947 4.567 ( 2.487 -1.864 7.314) 7.947 4.698 ( -0.446 0.924 -1.523) 1.836 4.698 ( -0.446 0.924 1.523) 1.836 5.046 ( 7.534 -0.971 -2.997) 8.166 5.046 ( 7.534 -0.971 2.997) 8.166 5.283 ( -0.302 -1.780 -6.831) 7.066 5.283 ( -0.302 -1.780 6.832) 7.066 5.444 ( 0.538 1.249 -8.739) 8.844 5.444 ( 0.538 1.249 8.739) 8.844 5.636 ( 7.795 1.677 -6.688) 10.406 5.636 ( 7.795 1.677 6.688) 10.406 5.849 ( 7.328 5.629 -1.797) 9.413 5.849 ( 7.328 5.629 1.797) 9.413 6.260 ( -9.363 -21.716 -4.452) 24.065 6.260 ( -9.363 -21.716 4.452) 24.065 6.446 ( 6.358 12.587 -5.501) 15.137 6.446 ( 6.358 12.587 5.501) 15.137 6.757 ( -0.707 -0.334 -8.249) 8.286 6.757 ( -0.707 -0.334 8.249) 8.286 6.854 ( -14.449 2.927 -4.414) 15.389 6.854 ( -14.449 2.927 4.414) 15.389 7.202 ( -3.036 -0.615 -6.422) 7.130 7.202 ( -3.036 -0.615 6.422) 7.130 7.693 ( 0.426 -1.214 -7.851) 7.956 7.693 ( 0.426 -1.214 7.851) 7.956 7.816 ( 0.934 -4.427 -5.171) 6.871 7.816 ( 0.934 -4.427 5.171) 6.871 8.189 ( -1.790 3.269 -4.709) 6.006 8.189 ( -1.790 3.269 4.709) 6.006 8.732 ( 2.944 -1.809 -7.047) 7.849 8.732 ( 2.944 -1.809 7.047) 7.849 8.902 ( 1.525 -2.666 -4.787) 5.687 8.902 ( 1.525 -2.666 4.787) 5.687 9.185 ( -3.191 4.870 -12.051) 13.384 9.185 ( -3.191 4.870 12.051) 13.384 9.345 ( 1.219 -0.648 -7.400) 7.528 9.345 ( 1.219 -0.648 7.400) 7.528 9.600 ( -0.069 2.447 -7.689) 8.069 9.600 ( -0.069 2.447 7.689) 8.069 10.126 ( 6.206 -5.393 -18.840) 20.556 10.126 ( 6.206 -5.393 18.840) 20.556 10.904 ( 1.669 -2.211 -16.670) 16.899 10.904 ( 1.669 -2.211 16.670) 16.899 11.357 ( -3.383 8.772 -9.320) 13.239 11.357 ( -3.383 8.772 9.320) 13.239 11.922 ( 3.424 -0.848 -3.792) 5.179 11.922 ( 3.424 -0.848 3.792) 5.179 12.069 ( 4.606 -4.170 -5.719) 8.444 12.069 ( 4.606 -4.170 5.719) 8.444 12.333 ( -2.939 0.524 -7.119) 7.720 12.333 ( -2.939 0.524 7.119) 7.720 12.710 ( -3.874 1.514 -4.805) 6.355 12.710 ( -3.874 1.514 4.805) 6.355 12.974 ( -2.075 0.639 -3.107) 3.791 12.974 ( -2.075 0.639 3.107) 3.791 13.190 ( -3.167 10.028 -3.537) 11.095 13.190 ( -3.167 10.028 3.537) 11.095 13.703 ( 5.604 -1.520 -2.464) 6.308 13.703 ( 5.604 -1.520 2.464) 6.308 14.398 ( -6.468 -4.106 -7.890) 10.998 14.398 ( -6.468 -4.106 7.890) 10.998 15.079 ( 2.502 -7.063 -14.887) 16.666 15.079 ( 2.502 -7.063 14.887) 16.666 ======================= Grid point 264 (39/42) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 6.764 11.716 -10.141) 16.907 2.034 ( 6.764 11.716 10.141) 16.907 2.070 ( 8.892 15.401 -8.588) 19.748 2.070 ( 8.892 15.401 8.588) 19.748 2.466 ( -0.505 -0.875 -3.026) 3.190 2.466 ( -0.505 -0.875 3.026) 3.190 2.655 ( 0.321 0.556 -1.355) 1.500 2.655 ( 0.321 0.556 1.355) 1.500 2.714 ( 1.746 3.024 -4.970) 6.074 2.714 ( 1.746 3.024 4.970) 6.074 2.925 ( -1.542 -2.670 -0.805) 3.186 2.925 ( -1.542 -2.670 0.805) 3.186 2.957 ( -1.092 -1.891 -1.883) 2.883 2.957 ( -1.092 -1.891 1.883) 2.883 3.104 ( 4.460 7.724 -3.377) 9.537 3.104 ( 4.460 7.724 3.377) 9.537 3.157 ( 2.671 4.625 -4.657) 7.086 3.157 ( 2.671 4.625 4.657) 7.086 3.738 ( 0.119 0.206 -7.933) 7.937 3.738 ( 0.119 0.206 7.933) 7.937 3.900 ( 4.118 7.132 -0.164) 8.237 3.900 ( 4.118 7.132 0.164) 8.237 4.186 ( 4.428 7.670 -4.607) 9.983 4.186 ( 4.428 7.670 4.607) 9.983 4.318 ( 4.219 7.307 -2.127) 8.701 4.318 ( 4.219 7.307 2.127) 8.701 4.358 ( 5.287 9.158 -0.146) 10.575 4.358 ( 5.287 9.158 0.146) 10.575 4.776 ( -3.488 -6.042 -9.191) 11.539 4.776 ( -3.488 -6.042 9.191) 11.539 4.847 ( 1.514 2.623 -5.647) 6.408 4.847 ( 1.514 2.623 5.647) 6.408 5.072 ( 5.810 10.063 -2.999) 12.001 5.072 ( 5.810 10.063 2.999) 12.001 5.343 ( 3.292 5.702 -2.834) 7.168 5.343 ( 3.292 5.702 2.834) 7.168 5.529 ( -3.229 -5.592 -4.004) 7.598 5.529 ( -3.229 -5.592 4.004) 7.598 5.869 ( 0.178 0.309 -10.788) 10.794 5.869 ( 0.178 0.309 10.788) 10.794 6.153 ( 7.690 13.320 -6.458) 16.682 6.153 ( 7.690 13.320 6.458) 16.682 6.611 ( -8.413 -14.572 -5.705) 17.767 6.611 ( -8.413 -14.572 5.705) 17.767 6.775 ( -3.098 -5.366 -11.605) 13.156 6.775 ( -3.098 -5.366 11.605) 13.156 7.197 ( -3.053 -5.288 -14.868) 16.073 7.197 ( -3.053 -5.288 14.868) 16.073 7.394 ( -2.412 -4.177 -1.006) 4.927 7.394 ( -2.412 -4.177 1.006) 4.927 7.651 ( -1.543 -2.672 -8.648) 9.182 7.651 ( -1.543 -2.672 8.648) 9.182 7.894 ( -3.277 -5.677 -7.681) 10.098 7.894 ( -3.277 -5.677 7.681) 10.098 8.220 ( 1.056 1.829 -3.118) 3.766 8.220 ( 1.056 1.829 3.118) 3.766 8.613 ( 2.413 4.179 -9.978) 11.083 8.613 ( 2.413 4.179 9.978) 11.083 8.860 ( -0.228 -0.395 -5.640) 5.658 8.860 ( -0.228 -0.395 5.640) 5.658 9.260 ( 0.223 0.386 -8.555) 8.567 9.260 ( 0.223 0.386 8.555) 8.567 9.269 ( 2.060 3.568 -10.488) 11.268 9.269 ( 2.060 3.568 10.488) 11.268 9.607 ( 0.339 0.587 -7.756) 7.786 9.607 ( 0.339 0.587 7.756) 7.786 9.958 ( 1.222 2.116 -15.432) 15.624 9.958 ( 1.222 2.116 15.432) 15.624 10.845 ( 0.125 0.217 -9.227) 9.230 10.845 ( 0.125 0.217 9.227) 9.230 11.357 ( 3.273 5.670 -1.291) 6.673 11.357 ( 3.273 5.670 1.291) 6.673 11.740 ( 3.038 5.261 -9.387) 11.181 11.740 ( 3.038 5.261 9.387) 11.181 12.072 ( -2.366 -4.098 -11.293) 12.244 12.072 ( -2.366 -4.098 11.293) 12.244 12.472 ( -1.113 -1.928 -3.049) 3.775 12.472 ( -1.113 -1.928 3.049) 3.775 12.687 ( 1.504 2.605 -12.558) 12.913 12.687 ( 1.504 2.605 12.558) 12.913 13.111 ( 0.231 0.400 -2.458) 2.501 13.111 ( 0.231 0.400 2.458) 2.501 13.184 ( 3.276 5.674 -8.474) 10.712 13.184 ( 3.276 5.674 8.474) 10.712 13.501 ( 0.686 1.187 -7.957) 8.075 13.501 ( 0.686 1.187 7.957) 8.075 14.739 ( -7.273 -12.598 -1.832) 14.661 14.739 ( -7.273 -12.598 1.832) 14.661 15.062 ( -3.855 -6.677 -16.777) 18.464 15.062 ( -3.855 -6.677 16.777) 18.464 ======================= Grid point 266 (40/42) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 5.034 6.977 -6.143) 10.571 2.232 ( 5.034 6.977 6.143) 10.571 2.346 ( 7.474 10.179 -4.727) 13.484 2.346 ( 7.474 10.179 4.727) 13.484 2.448 ( -0.635 0.271 -3.002) 3.081 2.448 ( -0.635 0.271 3.002) 3.081 2.667 ( -0.020 0.912 -2.290) 2.465 2.667 ( -0.020 0.912 2.290) 2.465 2.724 ( -2.383 -0.842 -1.018) 2.724 2.724 ( -2.383 -0.842 1.018) 2.724 2.879 ( -1.380 -0.382 -1.239) 1.893 2.879 ( -1.380 -0.382 1.239) 1.893 2.928 ( -0.755 -0.769 -1.137) 1.567 2.928 ( -0.755 -0.769 1.137) 1.567 3.109 ( -0.844 -1.648 -4.591) 4.951 3.109 ( -0.844 -1.648 4.591) 4.951 3.322 ( 5.163 4.215 -1.493) 6.830 3.322 ( 5.163 4.215 1.493) 6.830 3.766 ( 1.580 2.153 -3.844) 4.681 3.766 ( 1.580 2.153 3.844) 4.681 4.022 ( -0.513 10.721 -0.891) 10.771 4.022 ( -0.513 10.721 0.891) 10.771 4.293 ( -3.416 12.297 -5.123) 13.753 4.293 ( -3.416 12.297 5.123) 13.753 4.434 ( 1.410 -1.151 -9.098) 9.279 4.434 ( 1.410 -1.151 9.098) 9.279 4.513 ( 5.151 2.880 -2.017) 6.236 4.513 ( 5.151 2.880 2.017) 6.236 4.680 ( 1.501 -1.846 -4.945) 5.488 4.680 ( 1.501 -1.846 4.945) 5.488 4.910 ( 3.595 -1.614 -7.561) 8.526 4.910 ( 3.595 -1.614 7.561) 8.526 5.283 ( 6.891 5.868 -0.534) 9.066 5.283 ( 6.891 5.868 0.534) 9.066 5.386 ( 1.199 -4.235 -3.527) 5.640 5.386 ( 1.199 -4.235 3.527) 5.640 5.497 ( 3.793 3.242 -10.658) 11.768 5.497 ( 3.793 3.242 10.658) 11.768 5.888 ( -0.701 3.272 -10.213) 10.747 5.888 ( -0.701 3.272 10.213) 10.747 6.229 ( -11.220 -20.479 -6.060) 24.124 6.229 ( -11.220 -20.479 6.060) 24.124 6.450 ( 8.725 14.727 -8.675) 19.190 6.450 ( 8.725 14.727 8.675) 19.190 6.741 ( 0.038 -1.101 -5.954) 6.055 6.741 ( 0.038 -1.101 5.954) 6.055 7.065 ( -7.127 -3.353 -9.091) 12.029 7.065 ( -7.127 -3.353 9.091) 12.029 7.300 ( -6.665 1.897 -4.776) 8.416 7.300 ( -6.665 1.897 4.776) 8.416 7.627 ( 2.665 -4.792 -9.160) 10.676 7.627 ( 2.665 -4.792 9.160) 10.676 7.786 ( -2.633 -4.944 -6.317) 8.443 7.786 ( -2.633 -4.944 6.317) 8.443 8.249 ( -0.647 3.175 -3.658) 4.886 8.249 ( -0.647 3.175 3.658) 4.886 8.662 ( 2.092 -1.568 -7.101) 7.567 8.662 ( 2.092 -1.568 7.101) 7.567 8.859 ( 0.822 -1.199 -3.439) 3.734 8.859 ( 0.822 -1.199 3.439) 3.734 9.277 ( -0.032 3.663 -8.597) 9.344 9.277 ( -0.032 3.663 8.597) 9.344 9.333 ( 0.308 3.399 -7.568) 8.302 9.333 ( 0.308 3.399 7.568) 8.302 9.614 ( 0.421 0.302 -4.408) 4.438 9.614 ( 0.421 0.302 4.408) 4.438 9.970 ( 2.696 -6.211 -21.411) 22.456 9.970 ( 2.696 -6.211 21.411) 22.456 10.889 ( 1.640 3.384 -8.493) 9.288 10.889 ( 1.640 3.384 8.493) 9.288 11.461 ( 1.131 7.367 -3.082) 8.065 11.461 ( 1.131 7.367 3.082) 8.065 11.836 ( 4.358 0.785 -10.394) 11.298 11.836 ( 4.358 0.785 10.394) 11.298 12.000 ( -1.051 -4.478 -11.535) 12.418 12.000 ( -1.051 -4.478 11.535) 12.418 12.376 ( -4.042 -4.532 -2.849) 6.707 12.376 ( -4.042 -4.532 2.849) 6.707 12.756 ( 1.356 3.779 -9.145) 9.987 12.756 ( 1.356 3.779 9.145) 9.987 13.075 ( -4.388 3.468 -1.224) 5.725 13.075 ( -4.388 3.468 1.224) 5.725 13.325 ( -0.149 9.895 -3.676) 10.557 13.325 ( -0.149 9.895 3.676) 10.557 13.561 ( 7.458 -1.337 -1.490) 7.722 13.561 ( 7.458 -1.337 1.490) 7.722 14.492 ( -9.252 -6.955 -3.359) 12.053 14.492 ( -9.252 -6.955 3.359) 12.053 14.950 ( 0.762 -9.803 -14.587) 17.592 14.950 ( 0.762 -9.803 14.587) 17.592 ======================= Grid point 268 (41/42) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( -0.608 1.054 -2.679) 2.942 2.321 ( -0.608 1.054 2.679) 2.942 2.409 ( -0.610 1.057 -1.533) 1.959 2.409 ( -0.610 1.057 1.533) 1.959 2.535 ( -1.029 1.783 -1.736) 2.693 2.535 ( -1.029 1.783 1.736) 2.693 2.632 ( -1.216 2.106 -2.581) 3.547 2.632 ( -1.216 2.106 2.581) 3.547 2.688 ( -1.256 2.176 -2.509) 3.551 2.688 ( -1.256 2.176 2.509) 3.551 2.868 ( 0.950 -1.646 -0.958) 2.128 2.868 ( 0.950 -1.646 0.958) 2.128 2.917 ( -0.832 1.441 -0.717) 1.812 2.917 ( -0.832 1.441 0.717) 1.812 3.090 ( 0.822 -1.424 -4.782) 5.057 3.090 ( 0.822 -1.424 4.782) 5.057 3.386 ( 0.305 -0.528 -2.268) 2.348 3.386 ( 0.305 -0.528 2.268) 2.348 3.802 ( -0.979 1.695 -1.518) 2.477 3.802 ( -0.979 1.695 1.518) 2.477 4.080 ( -6.320 10.946 -0.621) 12.655 4.080 ( -6.320 10.946 0.621) 12.655 4.308 ( -3.587 6.214 -0.011) 7.175 4.308 ( -3.587 6.214 0.011) 7.175 4.405 ( -0.200 0.347 -10.732) 10.739 4.405 ( -0.200 0.347 10.732) 10.739 4.597 ( -1.569 2.717 -4.126) 5.183 4.597 ( -1.569 2.717 4.126) 5.183 4.700 ( 0.250 -0.433 -0.499) 0.706 4.700 ( 0.250 -0.433 0.499) 0.706 4.934 ( 5.369 -9.299 -4.361) 11.589 4.934 ( 5.369 -9.299 4.361) 11.589 5.300 ( -1.942 3.364 -3.178) 5.019 5.300 ( -1.942 3.364 3.178) 5.019 5.445 ( 0.451 -0.781 -3.412) 3.529 5.445 ( 0.451 -0.781 3.412) 3.529 5.645 ( 2.166 -3.752 -2.777) 5.146 5.645 ( 2.166 -3.752 2.777) 5.146 5.845 ( 7.508 -13.004 -6.740) 16.459 5.845 ( 7.508 -13.004 6.740) 16.459 5.979 ( -2.359 4.086 -1.964) 5.111 5.979 ( -2.359 4.086 1.964) 5.111 6.656 ( -2.971 5.146 -9.190) 10.943 6.656 ( -2.971 5.146 9.190) 10.943 6.738 ( 0.074 -0.129 -8.137) 8.139 6.738 ( 0.074 -0.129 8.137) 8.139 6.937 ( -2.884 4.995 -1.204) 5.893 6.937 ( -2.884 4.995 1.204) 5.893 7.244 ( -3.133 5.427 -4.370) 7.640 7.244 ( -3.133 5.427 4.370) 7.640 7.630 ( 3.230 -5.594 -6.119) 8.897 7.630 ( 3.230 -5.594 6.119) 8.897 7.732 ( 1.903 -3.297 -4.189) 5.661 7.732 ( 1.903 -3.297 4.189) 5.661 8.260 ( -1.937 3.355 -4.085) 5.630 8.260 ( -1.937 3.355 4.085) 5.630 8.669 ( 2.193 -3.798 -5.022) 6.667 8.669 ( 2.193 -3.798 5.022) 6.667 8.860 ( 0.788 -1.365 -2.329) 2.812 8.860 ( 0.788 -1.365 2.329) 2.812 9.301 ( -3.316 5.744 -14.094) 15.577 9.301 ( -3.316 5.744 14.094) 15.577 9.350 ( -0.864 1.496 -0.255) 1.747 9.350 ( -0.864 1.496 0.255) 1.747 9.622 ( 0.162 -0.280 -0.704) 0.775 9.622 ( 0.162 -0.280 0.704) 0.775 9.955 ( 5.645 -9.778 -21.502) 24.286 9.955 ( 5.645 -9.778 21.502) 24.286 10.926 ( -1.895 3.282 -10.216) 10.896 10.926 ( -1.895 3.282 10.216) 10.896 11.515 ( -3.784 6.554 -3.952) 8.538 11.515 ( -3.784 6.554 3.952) 8.538 11.885 ( 1.651 -2.859 -9.203) 9.778 11.885 ( 1.651 -2.859 9.203) 9.778 11.962 ( 3.204 -5.550 -3.089) 7.114 11.962 ( 3.204 -5.550 3.089) 7.114 12.307 ( 0.783 -1.357 -2.028) 2.563 12.307 ( 0.783 -1.357 2.028) 2.563 12.788 ( -1.889 3.272 -8.051) 8.894 12.788 ( -1.889 3.272 8.051) 8.894 13.052 ( -4.327 7.494 -1.083) 8.721 13.052 ( -4.327 7.494 1.083) 8.721 13.361 ( -2.955 5.119 -6.241) 8.596 13.361 ( -2.955 5.119 6.241) 8.596 13.653 ( 1.455 -2.519 -6.088) 6.747 13.653 ( 1.455 -2.519 6.088) 6.747 14.355 ( -0.121 0.210 -5.497) 5.502 14.355 ( -0.121 0.210 5.497) 5.502 14.906 ( 5.403 -9.358 -13.305) 17.140 14.906 ( 5.403 -9.358 13.305) 17.140 ======================= Grid point 288 (42/42) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 1.416 2.452 -2.552) 3.812 2.327 ( 1.416 2.452 2.552) 3.812 2.423 ( 0.101 0.174 -1.436) 1.450 2.423 ( 0.101 0.174 1.436) 1.450 2.533 ( 2.850 4.937 -1.908) 6.011 2.533 ( 2.850 4.937 1.908) 6.011 2.668 ( -0.403 -0.699 -0.340) 0.875 2.668 ( -0.403 -0.699 0.340) 0.875 2.733 ( 1.232 2.134 -1.264) 2.770 2.733 ( 1.232 2.134 1.264) 2.770 2.828 ( -2.089 -3.619 -0.041) 4.179 2.828 ( -2.089 -3.619 0.041) 4.179 2.941 ( 0.507 0.879 -0.135) 1.023 2.941 ( 0.507 0.879 0.135) 1.023 3.074 ( -0.720 -1.247 -4.623) 4.842 3.074 ( -0.720 -1.247 4.623) 4.842 3.376 ( 0.716 1.240 -0.406) 1.488 3.376 ( 0.716 1.240 0.406) 1.488 3.830 ( 1.852 3.208 -1.278) 3.918 3.830 ( 1.852 3.208 1.278) 3.918 4.197 ( 3.425 5.932 -0.951) 6.915 4.197 ( 3.425 5.932 0.951) 6.915 4.305 ( -3.544 -6.139 -13.421) 15.178 4.305 ( -3.544 -6.139 13.421) 15.178 4.530 ( 4.083 7.072 -5.699) 9.958 4.530 ( 4.083 7.072 5.699) 9.958 4.592 ( 2.956 5.120 -7.699) 9.707 4.592 ( 2.956 5.120 7.699) 9.707 4.717 ( 1.970 3.412 -2.452) 4.641 4.717 ( 1.970 3.412 2.452) 4.641 4.806 ( -4.661 -8.073 -5.750) 10.953 4.806 ( -4.661 -8.073 5.750) 10.953 5.344 ( 1.198 2.074 -3.013) 3.849 5.344 ( 1.198 2.074 3.013) 3.849 5.422 ( 3.689 6.390 -1.091) 7.459 5.422 ( 3.689 6.390 1.091) 7.459 5.541 ( 0.777 1.346 -6.232) 6.423 5.541 ( 0.777 1.346 6.232) 6.423 5.747 ( -9.276 -16.067 -3.412) 18.863 5.747 ( -9.276 -16.067 3.412) 18.863 6.038 ( 0.568 0.983 -3.823) 3.988 6.038 ( 0.568 0.983 3.823) 3.988 6.670 ( 1.718 2.975 -14.065) 14.478 6.670 ( 1.718 2.975 14.065) 14.478 6.759 ( 3.130 5.421 -8.643) 10.672 6.759 ( 3.130 5.421 8.643) 10.672 6.994 ( -1.825 -3.160 -0.610) 3.700 6.994 ( -1.825 -3.160 0.610) 3.700 7.359 ( 1.965 3.404 -7.240) 8.238 7.359 ( 1.965 3.404 7.240) 8.238 7.524 ( -2.802 -4.853 -12.382) 13.591 7.524 ( -2.802 -4.853 12.382) 13.591 7.698 ( -1.734 -3.004 -2.111) 4.060 7.698 ( -1.734 -3.004 2.111) 4.060 8.299 ( 0.869 1.505 -3.620) 4.016 8.299 ( 0.869 1.505 3.620) 4.016 8.623 ( -0.927 -1.606 -3.011) 3.536 8.623 ( -0.927 -1.606 3.011) 3.536 8.848 ( -0.096 -0.166 -1.174) 1.189 8.848 ( -0.096 -0.166 1.174) 1.189 9.339 ( 1.228 2.126 -8.846) 9.180 9.339 ( 1.228 2.127 8.846) 9.180 9.414 ( 1.949 3.375 -1.549) 4.194 9.414 ( 1.949 3.375 1.549) 4.194 9.603 ( -0.395 -0.685 -5.030) 5.092 9.603 ( -0.395 -0.685 5.030) 5.092 9.839 ( -2.940 -5.093 -24.883) 25.568 9.839 ( -2.940 -5.093 24.883) 25.568 10.970 ( 1.807 3.130 -2.803) 4.574 10.970 ( 1.807 3.130 2.803) 4.574 11.589 ( 2.769 4.797 -1.259) 5.680 11.589 ( 2.769 4.797 1.259) 5.680 11.835 ( -0.468 -0.810 -13.516) 13.548 11.835 ( -0.468 -0.810 13.516) 13.548 11.907 ( -2.186 -3.786 -7.249) 8.465 11.907 ( -2.186 -3.786 7.249) 8.465 12.295 ( -1.336 -2.315 -0.056) 2.673 12.295 ( -1.336 -2.315 0.056) 2.673 12.815 ( 0.886 1.535 -11.984) 12.115 12.815 ( 0.886 1.535 11.984) 12.115 13.174 ( 2.991 5.180 -1.356) 6.133 13.174 ( 2.991 5.180 1.356) 6.133 13.375 ( -1.850 -3.204 -6.423) 7.412 13.375 ( -1.850 -3.204 6.423) 7.412 13.634 ( 3.455 5.984 -2.350) 7.298 13.634 ( 3.455 5.984 2.350) 7.298 14.378 ( -2.240 -3.879 -1.037) 4.598 14.378 ( -2.240 -3.879 1.037) 4.598 14.788 ( -2.956 -5.120 -12.058) 13.429 14.788 ( -2.956 -5.120 12.058) 13.429 =================== 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 3/36000 10.0 1771.998 1771.998 1759.343 -0.000 -0.000 -0.000 3/36000 20.0 252.742 252.742 241.974 -0.000 -0.000 -0.000 3/36000 30.0 78.563 78.563 76.641 -0.000 -0.000 -0.000 3/36000 40.0 38.391 38.391 37.747 -0.000 -0.000 -0.000 3/36000 50.0 23.781 23.781 23.511 -0.000 -0.000 -0.000 3/36000 60.0 16.842 16.842 16.767 -0.000 -0.000 -0.000 3/36000 70.0 12.933 12.933 12.994 -0.000 -0.000 -0.000 3/36000 80.0 10.460 10.460 10.629 -0.000 -0.000 -0.000 3/36000 90.0 8.766 8.766 9.018 -0.000 -0.000 -0.000 3/36000 100.0 7.535 7.535 7.853 -0.000 -0.000 -0.000 3/36000 110.0 6.602 6.602 6.971 -0.000 -0.000 -0.000 3/36000 120.0 5.871 5.871 6.278 -0.000 -0.000 -0.000 3/36000 130.0 5.285 5.285 5.719 -0.000 -0.000 -0.000 3/36000 140.0 4.805 4.805 5.258 -0.000 -0.000 -0.000 3/36000 150.0 4.405 4.405 4.870 -0.000 -0.000 -0.000 3/36000 160.0 4.067 4.067 4.539 -0.000 -0.000 -0.000 3/36000 170.0 3.778 3.778 4.252 -0.000 -0.000 -0.000 3/36000 180.0 3.527 3.527 4.002 -0.000 -0.000 -0.000 3/36000 190.0 3.309 3.309 3.781 -0.000 -0.000 -0.000 3/36000 200.0 3.117 3.117 3.584 -0.000 -0.000 -0.000 3/36000 210.0 2.946 2.946 3.407 -0.000 -0.000 -0.000 3/36000 220.0 2.793 2.793 3.248 -0.000 -0.000 -0.000 3/36000 230.0 2.656 2.656 3.103 -0.000 -0.000 -0.000 3/36000 240.0 2.532 2.532 2.971 -0.000 -0.000 -0.000 3/36000 250.0 2.420 2.420 2.851 -0.000 -0.000 -0.000 3/36000 260.0 2.317 2.317 2.740 -0.000 -0.000 -0.000 3/36000 270.0 2.223 2.223 2.637 -0.000 -0.000 -0.000 3/36000 280.0 2.136 2.136 2.542 -0.000 -0.000 -0.000 3/36000 290.0 2.056 2.056 2.454 -0.000 -0.000 -0.000 3/36000 300.0 1.983 1.983 2.372 -0.000 -0.000 -0.000 3/36000 310.0 1.914 1.914 2.295 -0.000 -0.000 -0.000 3/36000 320.0 1.850 1.850 2.223 -0.000 -0.000 -0.000 3/36000 330.0 1.790 1.790 2.156 -0.000 -0.000 -0.000 3/36000 340.0 1.734 1.734 2.092 -0.000 -0.000 -0.000 3/36000 350.0 1.682 1.682 2.032 -0.000 -0.000 -0.000 3/36000 360.0 1.632 1.632 1.976 -0.000 -0.000 -0.000 3/36000 370.0 1.586 1.586 1.923 -0.000 -0.000 -0.000 3/36000 380.0 1.542 1.542 1.872 -0.000 -0.000 -0.000 3/36000 390.0 1.501 1.501 1.824 -0.000 -0.000 -0.000 3/36000 400.0 1.462 1.462 1.779 -0.000 -0.000 -0.000 3/36000 410.0 1.424 1.424 1.735 -0.000 -0.000 -0.000 3/36000 420.0 1.389 1.389 1.694 -0.000 -0.000 -0.000 3/36000 430.0 1.356 1.356 1.655 -0.000 -0.000 -0.000 3/36000 440.0 1.324 1.324 1.617 -0.000 -0.000 -0.000 3/36000 450.0 1.293 1.293 1.582 -0.000 -0.000 -0.000 3/36000 460.0 1.264 1.264 1.547 -0.000 -0.000 -0.000 3/36000 470.0 1.236 1.236 1.515 -0.000 -0.000 -0.000 3/36000 480.0 1.210 1.210 1.483 -0.000 -0.000 -0.000 3/36000 490.0 1.184 1.184 1.453 -0.000 -0.000 -0.000 3/36000 500.0 1.160 1.160 1.424 -0.000 -0.000 -0.000 3/36000 510.0 1.137 1.137 1.396 -0.000 -0.000 -0.000 3/36000 520.0 1.114 1.114 1.370 -0.000 -0.000 -0.000 3/36000 530.0 1.093 1.093 1.344 -0.000 -0.000 -0.000 3/36000 540.0 1.072 1.072 1.319 -0.000 -0.000 -0.000 3/36000 550.0 1.052 1.052 1.295 -0.000 -0.000 -0.000 3/36000 560.0 1.033 1.033 1.272 -0.000 -0.000 -0.000 3/36000 570.0 1.014 1.014 1.250 -0.000 -0.000 -0.000 3/36000 580.0 0.997 0.997 1.228 -0.000 -0.000 -0.000 3/36000 590.0 0.979 0.979 1.208 -0.000 -0.000 -0.000 3/36000 600.0 0.963 0.963 1.188 -0.000 -0.000 -0.000 3/36000 610.0 0.947 0.947 1.168 -0.000 -0.000 -0.000 3/36000 620.0 0.931 0.931 1.149 -0.000 -0.000 -0.000 3/36000 630.0 0.916 0.916 1.131 -0.000 -0.000 -0.000 3/36000 640.0 0.902 0.902 1.114 -0.000 -0.000 -0.000 3/36000 650.0 0.887 0.887 1.097 -0.000 -0.000 -0.000 3/36000 660.0 0.874 0.874 1.080 -0.000 -0.000 -0.000 3/36000 670.0 0.861 0.861 1.064 -0.000 -0.000 -0.000 3/36000 680.0 0.848 0.848 1.048 -0.000 -0.000 -0.000 3/36000 690.0 0.835 0.835 1.033 -0.000 -0.000 -0.000 3/36000 700.0 0.823 0.823 1.019 -0.000 -0.000 -0.000 3/36000 710.0 0.811 0.811 1.004 -0.000 -0.000 -0.000 3/36000 720.0 0.800 0.800 0.990 -0.000 -0.000 -0.000 3/36000 730.0 0.789 0.789 0.977 -0.000 -0.000 -0.000 3/36000 740.0 0.778 0.778 0.964 -0.000 -0.000 -0.000 3/36000 750.0 0.768 0.768 0.951 -0.000 -0.000 -0.000 3/36000 760.0 0.757 0.757 0.938 -0.000 -0.000 -0.000 3/36000 770.0 0.747 0.747 0.926 -0.000 -0.000 -0.000 3/36000 780.0 0.738 0.738 0.915 -0.000 -0.000 -0.000 3/36000 790.0 0.728 0.728 0.903 -0.000 -0.000 -0.000 3/36000 800.0 0.719 0.719 0.892 -0.000 -0.000 -0.000 3/36000 810.0 0.710 0.710 0.881 -0.000 -0.000 -0.000 3/36000 820.0 0.701 0.701 0.870 -0.000 -0.000 -0.000 3/36000 830.0 0.693 0.693 0.860 -0.000 -0.000 -0.000 3/36000 840.0 0.685 0.685 0.849 -0.000 -0.000 -0.000 3/36000 850.0 0.676 0.676 0.839 -0.000 -0.000 -0.000 3/36000 860.0 0.668 0.668 0.830 -0.000 -0.000 -0.000 3/36000 870.0 0.661 0.661 0.820 -0.000 -0.000 -0.000 3/36000 880.0 0.653 0.653 0.811 -0.000 -0.000 -0.000 3/36000 890.0 0.646 0.646 0.802 -0.000 -0.000 -0.000 3/36000 900.0 0.639 0.639 0.793 -0.000 -0.000 -0.000 3/36000 910.0 0.631 0.631 0.784 -0.000 -0.000 -0.000 3/36000 920.0 0.625 0.625 0.776 -0.000 -0.000 -0.000 3/36000 930.0 0.618 0.618 0.767 -0.000 -0.000 -0.000 3/36000 940.0 0.611 0.611 0.759 -0.000 -0.000 -0.000 3/36000 950.0 0.605 0.605 0.751 -0.000 -0.000 -0.000 3/36000 960.0 0.598 0.598 0.744 -0.000 -0.000 -0.000 3/36000 970.0 0.592 0.592 0.736 -0.000 -0.000 -0.000 3/36000 980.0 0.586 0.586 0.728 -0.000 -0.000 -0.000 3/36000 990.0 0.580 0.580 0.721 -0.000 -0.000 -0.000 3/36000 1000.0 0.574 0.574 0.714 -0.000 -0.000 -0.000 3/36000 Thermal conductivity related properties were written into "kappa-m10104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:26:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|