----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:44:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.651837499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.156936030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.072045729999999 Atomic positions (fractional): *1 Rb 0.17705039836369 0.25000000000000 0.52582437225599 85.468 2 Rb 0.67705039836369 0.25000000000000 0.97417562774401 85.468 3 Rb 0.82294960163631 0.75000000000000 0.47417562774401 85.468 4 Rb 0.32294960163631 0.75000000000000 0.02582437225599 85.468 *5 Cu 0.47709737368830 0.50054349809810 0.34072775841636 63.546 6 Cu 0.47709737368830 0.99945650190190 0.34072775841636 63.546 7 Cu 0.97709737368830 0.50054349809810 0.15927224158364 63.546 8 Cu 0.52290262631170 0.49945650190190 0.65927224158364 63.546 9 Cu 0.52290262631170 0.00054349809810 0.65927224158364 63.546 10 Cu 0.02290262631170 0.00054349809810 0.84072775841636 63.546 11 Cu 0.02290262631170 0.49945650190190 0.84072775841636 63.546 12 Cu 0.97709737368830 0.99945650190190 0.15927224158364 63.546 *13 I 0.32935036302002 0.25000000000000 0.25316968436769 126.904 *14 I 0.89223620971234 0.75000000000000 0.97480820913096 126.904 15 I 0.10776379028766 0.25000000000000 0.02519179086904 126.904 16 I 0.67064963697998 0.75000000000000 0.74683031563230 126.904 17 I 0.60776379028766 0.25000000000000 0.47480820913096 126.904 *18 I 0.07175231029817 0.75000000000000 0.32453919859081 126.904 19 I 0.39223620971234 0.75000000000000 0.52519179086904 126.904 20 I 0.92824768970183 0.25000000000000 0.67546080140919 126.904 21 I 0.42824768970183 0.25000000000000 0.82453919859081 126.904 22 I 0.57175231029817 0.75000000000000 0.17546080140919 126.904 23 I 0.17064963697998 0.75000000000000 0.75316968436770 126.904 24 I 0.82935036302002 0.25000000000000 0.24683031563231 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.651837499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.156936030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.072045729999999 Atomic positions (fractional): *1 Rb 0.17705039836369 0.25000000000000 0.52582437225599 85.468 > 1 2 Rb 0.67705039836369 0.25000000000000 0.97417562774401 85.468 > 2 3 Rb 0.82294960163631 0.75000000000000 0.47417562774401 85.468 > 3 4 Rb 0.32294960163631 0.75000000000000 0.02582437225599 85.468 > 4 *5 Cu 0.47709737368830 0.50054349809810 0.34072775841636 63.546 > 5 6 Cu 0.47709737368830 0.99945650190190 0.34072775841636 63.546 > 6 7 Cu 0.97709737368830 0.50054349809810 0.15927224158364 63.546 > 7 8 Cu 0.52290262631170 0.49945650190190 0.65927224158364 63.546 > 8 9 Cu 0.52290262631170 0.00054349809810 0.65927224158364 63.546 > 9 10 Cu 0.02290262631170 0.00054349809810 0.84072775841636 63.546 > 10 11 Cu 0.02290262631170 0.49945650190190 0.84072775841636 63.546 > 11 12 Cu 0.97709737368830 0.99945650190190 0.15927224158364 63.546 > 12 *13 I 0.32935036302002 0.25000000000000 0.25316968436769 126.904 > 13 *14 I 0.89223620971234 0.75000000000000 0.97480820913096 126.904 > 14 15 I 0.10776379028766 0.25000000000000 0.02519179086904 126.904 > 15 16 I 0.67064963697998 0.75000000000000 0.74683031563230 126.904 > 16 17 I 0.60776379028766 0.25000000000000 0.47480820913096 126.904 > 17 *18 I 0.07175231029817 0.75000000000000 0.32453919859081 126.904 > 18 19 I 0.39223620971234 0.75000000000000 0.52519179086904 126.904 > 19 20 I 0.92824768970183 0.25000000000000 0.67546080140919 126.904 > 20 21 I 0.42824768970183 0.25000000000000 0.82453919859081 126.904 > 21 22 I 0.57175231029817 0.75000000000000 0.17546080140919 126.904 > 22 23 I 0.17064963697998 0.75000000000000 0.75316968436770 126.904 > 23 24 I 0.82935036302002 0.25000000000000 0.24683031563231 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.651837499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.470808090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 22.144091459999999 Atomic positions (fractional): *1 Rb 0.17705039836369 0.08333333333333 0.26291218612800 85.468 > 1 2 Rb 0.17705039836369 0.41666666666667 0.26291218612800 85.468 > 1 3 Rb 0.17705039836369 0.75000000000000 0.26291218612800 85.468 > 1 4 Rb 0.17705039836369 0.08333333333333 0.76291218612800 85.468 > 1 5 Rb 0.17705039836369 0.41666666666667 0.76291218612800 85.468 > 1 6 Rb 0.17705039836369 0.75000000000000 0.76291218612800 85.468 > 1 7 Rb 0.67705039836369 0.08333333333333 0.48708781387200 85.468 > 2 8 Rb 0.67705039836369 0.41666666666667 0.48708781387200 85.468 > 2 9 Rb 0.67705039836369 0.75000000000000 0.48708781387200 85.468 > 2 10 Rb 0.67705039836369 0.08333333333333 0.98708781387200 85.468 > 2 11 Rb 0.67705039836369 0.41666666666667 0.98708781387200 85.468 > 2 12 Rb 0.67705039836369 0.75000000000000 0.98708781387200 85.468 > 2 13 Rb 0.82294960163631 0.25000000000000 0.23708781387200 85.468 > 3 14 Rb 0.82294960163631 0.58333333333333 0.23708781387200 85.468 > 3 15 Rb 0.82294960163631 0.91666666666667 0.23708781387200 85.468 > 3 16 Rb 0.82294960163631 0.25000000000000 0.73708781387200 85.468 > 3 17 Rb 0.82294960163631 0.58333333333333 0.73708781387200 85.468 > 3 18 Rb 0.82294960163631 0.91666666666667 0.73708781387200 85.468 > 3 19 Rb 0.32294960163631 0.25000000000000 0.01291218612800 85.468 > 4 20 Rb 0.32294960163631 0.58333333333333 0.01291218612800 85.468 > 4 21 Rb 0.32294960163631 0.91666666666667 0.01291218612800 85.468 > 4 22 Rb 0.32294960163631 0.25000000000000 0.51291218612800 85.468 > 4 23 Rb 0.32294960163631 0.58333333333333 0.51291218612800 85.468 > 4 24 Rb 0.32294960163631 0.91666666666667 0.51291218612800 85.468 > 4 *25 Cu 0.47709737368830 0.16684783269937 0.17036387920818 63.546 > 5 26 Cu 0.47709737368830 0.50018116603270 0.17036387920818 63.546 > 5 27 Cu 0.47709737368830 0.83351449936603 0.17036387920818 63.546 > 5 28 Cu 0.47709737368830 0.16684783269937 0.67036387920818 63.546 > 5 29 Cu 0.47709737368830 0.50018116603270 0.67036387920818 63.546 > 5 30 Cu 0.47709737368830 0.83351449936603 0.67036387920818 63.546 > 5 31 Cu 0.47709737368830 0.33315216730063 0.17036387920818 63.546 > 6 32 Cu 0.47709737368830 0.66648550063397 0.17036387920818 63.546 > 6 33 Cu 0.47709737368830 0.99981883396730 0.17036387920818 63.546 > 6 34 Cu 0.47709737368830 0.33315216730063 0.67036387920818 63.546 > 6 35 Cu 0.47709737368830 0.66648550063397 0.67036387920818 63.546 > 6 36 Cu 0.47709737368830 0.99981883396730 0.67036387920818 63.546 > 6 37 Cu 0.97709737368830 0.16684783269937 0.07963612079182 63.546 > 7 38 Cu 0.97709737368830 0.50018116603270 0.07963612079182 63.546 > 7 39 Cu 0.97709737368830 0.83351449936603 0.07963612079182 63.546 > 7 40 Cu 0.97709737368830 0.16684783269937 0.57963612079182 63.546 > 7 41 Cu 0.97709737368830 0.50018116603270 0.57963612079182 63.546 > 7 42 Cu 0.97709737368830 0.83351449936603 0.57963612079182 63.546 > 7 43 Cu 0.52290262631170 0.16648550063397 0.32963612079182 63.546 > 8 44 Cu 0.52290262631170 0.49981883396730 0.32963612079182 63.546 > 8 45 Cu 0.52290262631170 0.83315216730063 0.32963612079182 63.546 > 8 46 Cu 0.52290262631170 0.16648550063397 0.82963612079182 63.546 > 8 47 Cu 0.52290262631170 0.49981883396730 0.82963612079182 63.546 > 8 48 Cu 0.52290262631170 0.83315216730063 0.82963612079182 63.546 > 8 49 Cu 0.52290262631170 0.00018116603270 0.32963612079182 63.546 > 9 50 Cu 0.52290262631170 0.33351449936603 0.32963612079182 63.546 > 9 51 Cu 0.52290262631170 0.66684783269937 0.32963612079182 63.546 > 9 52 Cu 0.52290262631170 0.00018116603270 0.82963612079182 63.546 > 9 53 Cu 0.52290262631170 0.33351449936603 0.82963612079182 63.546 > 9 54 Cu 0.52290262631170 0.66684783269937 0.82963612079182 63.546 > 9 55 Cu 0.02290262631170 0.00018116603270 0.42036387920818 63.546 > 10 56 Cu 0.02290262631170 0.33351449936603 0.42036387920818 63.546 > 10 57 Cu 0.02290262631170 0.66684783269937 0.42036387920818 63.546 > 10 58 Cu 0.02290262631170 0.00018116603270 0.92036387920818 63.546 > 10 59 Cu 0.02290262631170 0.33351449936603 0.92036387920818 63.546 > 10 60 Cu 0.02290262631170 0.66684783269937 0.92036387920818 63.546 > 10 61 Cu 0.02290262631170 0.16648550063397 0.42036387920818 63.546 > 11 62 Cu 0.02290262631170 0.49981883396730 0.42036387920818 63.546 > 11 63 Cu 0.02290262631170 0.83315216730063 0.42036387920818 63.546 > 11 64 Cu 0.02290262631170 0.16648550063397 0.92036387920818 63.546 > 11 65 Cu 0.02290262631170 0.49981883396730 0.92036387920818 63.546 > 11 66 Cu 0.02290262631170 0.83315216730063 0.92036387920818 63.546 > 11 67 Cu 0.97709737368830 0.33315216730063 0.07963612079182 63.546 > 12 68 Cu 0.97709737368830 0.66648550063397 0.07963612079182 63.546 > 12 69 Cu 0.97709737368830 0.99981883396730 0.07963612079182 63.546 > 12 70 Cu 0.97709737368830 0.33315216730063 0.57963612079182 63.546 > 12 71 Cu 0.97709737368830 0.66648550063397 0.57963612079182 63.546 > 12 72 Cu 0.97709737368830 0.99981883396730 0.57963612079182 63.546 > 12 *73 I 0.32935036302002 0.08333333333333 0.12658484218385 126.904 > 13 74 I 0.32935036302002 0.41666666666667 0.12658484218385 126.904 > 13 75 I 0.32935036302002 0.75000000000000 0.12658484218385 126.904 > 13 76 I 0.32935036302002 0.08333333333333 0.62658484218385 126.904 > 13 77 I 0.32935036302002 0.41666666666667 0.62658484218385 126.904 > 13 78 I 0.32935036302002 0.75000000000000 0.62658484218385 126.904 > 13 *79 I 0.89223620971234 0.25000000000000 0.48740410456548 126.904 > 14 80 I 0.89223620971234 0.58333333333333 0.48740410456548 126.904 > 14 81 I 0.89223620971234 0.91666666666667 0.48740410456548 126.904 > 14 82 I 0.89223620971234 0.25000000000000 0.98740410456548 126.904 > 14 83 I 0.89223620971234 0.58333333333333 0.98740410456548 126.904 > 14 84 I 0.89223620971234 0.91666666666667 0.98740410456548 126.904 > 14 85 I 0.10776379028766 0.08333333333333 0.01259589543452 126.904 > 15 86 I 0.10776379028766 0.41666666666667 0.01259589543452 126.904 > 15 87 I 0.10776379028766 0.75000000000000 0.01259589543452 126.904 > 15 88 I 0.10776379028766 0.08333333333333 0.51259589543452 126.904 > 15 89 I 0.10776379028766 0.41666666666667 0.51259589543452 126.904 > 15 90 I 0.10776379028766 0.75000000000000 0.51259589543452 126.904 > 15 91 I 0.67064963697998 0.25000000000000 0.37341515781615 126.904 > 16 92 I 0.67064963697998 0.58333333333333 0.37341515781615 126.904 > 16 93 I 0.67064963697998 0.91666666666667 0.37341515781615 126.904 > 16 94 I 0.67064963697998 0.25000000000000 0.87341515781615 126.904 > 16 95 I 0.67064963697998 0.58333333333333 0.87341515781615 126.904 > 16 96 I 0.67064963697998 0.91666666666667 0.87341515781615 126.904 > 16 97 I 0.60776379028766 0.08333333333333 0.23740410456548 126.904 > 17 98 I 0.60776379028766 0.41666666666667 0.23740410456548 126.904 > 17 99 I 0.60776379028766 0.75000000000000 0.23740410456548 126.904 > 17 100 I 0.60776379028766 0.08333333333333 0.73740410456548 126.904 > 17 101 I 0.60776379028766 0.41666666666667 0.73740410456548 126.904 > 17 102 I 0.60776379028766 0.75000000000000 0.73740410456548 126.904 > 17 *103 I 0.07175231029817 0.25000000000000 0.16226959929541 126.904 > 18 104 I 0.07175231029817 0.58333333333333 0.16226959929541 126.904 > 18 105 I 0.07175231029817 0.91666666666667 0.16226959929541 126.904 > 18 106 I 0.07175231029817 0.25000000000000 0.66226959929541 126.904 > 18 107 I 0.07175231029817 0.58333333333333 0.66226959929541 126.904 > 18 108 I 0.07175231029817 0.91666666666667 0.66226959929541 126.904 > 18 109 I 0.39223620971234 0.25000000000000 0.26259589543452 126.904 > 19 110 I 0.39223620971234 0.58333333333333 0.26259589543452 126.904 > 19 111 I 0.39223620971234 0.91666666666667 0.26259589543452 126.904 > 19 112 I 0.39223620971234 0.25000000000000 0.76259589543452 126.904 > 19 113 I 0.39223620971234 0.58333333333333 0.76259589543452 126.904 > 19 114 I 0.39223620971234 0.91666666666667 0.76259589543452 126.904 > 19 115 I 0.92824768970183 0.08333333333333 0.33773040070459 126.904 > 20 116 I 0.92824768970183 0.41666666666667 0.33773040070459 126.904 > 20 117 I 0.92824768970183 0.75000000000000 0.33773040070459 126.904 > 20 118 I 0.92824768970183 0.08333333333333 0.83773040070459 126.904 > 20 119 I 0.92824768970183 0.41666666666667 0.83773040070459 126.904 > 20 120 I 0.92824768970183 0.75000000000000 0.83773040070459 126.904 > 20 121 I 0.42824768970183 0.08333333333333 0.41226959929541 126.904 > 21 122 I 0.42824768970183 0.41666666666667 0.41226959929541 126.904 > 21 123 I 0.42824768970183 0.75000000000000 0.41226959929541 126.904 > 21 124 I 0.42824768970183 0.08333333333333 0.91226959929541 126.904 > 21 125 I 0.42824768970183 0.41666666666667 0.91226959929541 126.904 > 21 126 I 0.42824768970183 0.75000000000000 0.91226959929541 126.904 > 21 127 I 0.57175231029817 0.25000000000000 0.08773040070459 126.904 > 22 128 I 0.57175231029817 0.58333333333333 0.08773040070459 126.904 > 22 129 I 0.57175231029817 0.91666666666667 0.08773040070459 126.904 > 22 130 I 0.57175231029817 0.25000000000000 0.58773040070459 126.904 > 22 131 I 0.57175231029817 0.58333333333333 0.58773040070459 126.904 > 22 132 I 0.57175231029817 0.91666666666667 0.58773040070459 126.904 > 22 133 I 0.17064963697998 0.25000000000000 0.37658484218385 126.904 > 23 134 I 0.17064963697998 0.58333333333333 0.37658484218385 126.904 > 23 135 I 0.17064963697998 0.91666666666667 0.37658484218385 126.904 > 23 136 I 0.17064963697998 0.25000000000000 0.87658484218385 126.904 > 23 137 I 0.17064963697998 0.58333333333333 0.87658484218385 126.904 > 23 138 I 0.17064963697998 0.91666666666667 0.87658484218385 126.904 > 23 139 I 0.82935036302002 0.08333333333333 0.12341515781615 126.904 > 24 140 I 0.82935036302002 0.41666666666667 0.12341515781615 126.904 > 24 141 I 0.82935036302002 0.75000000000000 0.12341515781615 126.904 > 24 142 I 0.82935036302002 0.08333333333333 0.62341515781615 126.904 > 24 143 I 0.82935036302002 0.41666666666667 0.62341515781615 126.904 > 24 144 I 0.82935036302002 0.75000000000000 0.62341515781615 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5392312 0.0000000 0.0000000 0.0000000 4.5932407 0.0000000 0.0000000 0.0000000 4.8194345 -------------------------- Born effective charges -------------------------- 1 Rb 1.4039607 0.0000000 -0.1841380 0.0000000 1.2490333 0.0000000 -0.0696805 0.0000000 1.5050994 2 Rb 1.4039607 0.0000000 0.1841380 0.0000000 1.2490333 0.0000000 0.0696805 0.0000000 1.5050994 3 Rb 1.4039607 0.0000000 -0.1841380 0.0000000 1.2490333 0.0000000 -0.0696805 0.0000000 1.5050994 4 Rb 1.4039607 0.0000000 0.1841380 0.0000000 1.2490333 0.0000000 0.0696805 0.0000000 1.5050994 5 Cu 0.8170608 0.0887866 0.0127804 0.0680273 0.7969839 -0.0432552 0.0477464 0.0126538 1.0153730 6 Cu 0.8170608 -0.0887866 0.0127804 -0.0680273 0.7969839 0.0432552 0.0477464 -0.0126538 1.0153730 7 Cu 0.8170608 0.0887866 -0.0127804 0.0680273 0.7969839 0.0432552 -0.0477464 -0.0126538 1.0153730 8 Cu 0.8170608 0.0887866 0.0127804 0.0680273 0.7969839 -0.0432552 0.0477464 0.0126538 1.0153730 9 Cu 0.8170608 -0.0887866 0.0127804 -0.0680273 0.7969839 0.0432552 0.0477464 -0.0126538 1.0153730 10 Cu 0.8170608 -0.0887866 -0.0127804 -0.0680273 0.7969839 -0.0432552 -0.0477464 0.0126538 1.0153730 11 Cu 0.8170608 0.0887866 -0.0127804 0.0680273 0.7969839 0.0432552 -0.0477464 -0.0126538 1.0153730 12 Cu 0.8170608 -0.0887866 -0.0127804 -0.0680273 0.7969839 -0.0432552 -0.0477464 0.0126538 1.0153730 13 I -1.0680215 0.0000000 -0.2622735 0.0000000 -0.9981646 0.0000000 -0.3242304 0.0000000 -1.0897928 14 I -1.0162162 0.0000000 0.1045653 0.0000000 -0.8435439 0.0000000 0.0755954 0.0000000 -1.0292796 15 I -1.0162162 0.0000000 0.1045653 0.0000000 -0.8435439 0.0000000 0.0755954 0.0000000 -1.0292796 16 I -1.0680215 0.0000000 -0.2622735 0.0000000 -0.9981646 0.0000000 -0.3242304 0.0000000 -1.0897928 17 I -1.0162162 0.0000000 -0.1045653 0.0000000 -0.8435439 0.0000000 -0.0755954 0.0000000 -1.0292796 18 I -0.9538447 0.0000000 -0.4128340 0.0000000 -1.0012926 0.0000000 -0.3890574 0.0000000 -1.4167731 19 I -1.0162162 0.0000000 -0.1045653 0.0000000 -0.8435439 0.0000000 -0.0755954 0.0000000 -1.0292796 20 I -0.9538447 0.0000000 -0.4128340 0.0000000 -1.0012926 0.0000000 -0.3890574 0.0000000 -1.4167731 21 I -0.9538447 0.0000000 0.4128340 0.0000000 -1.0012926 0.0000000 0.3890574 0.0000000 -1.4167731 22 I -0.9538447 0.0000000 0.4128340 0.0000000 -1.0012926 0.0000000 0.3890574 0.0000000 -1.4167731 23 I -1.0680215 0.0000000 0.2622735 0.0000000 -0.9981646 0.0000000 0.3242304 0.0000000 -1.0897928 24 I -1.0680215 0.0000000 0.2622735 0.0000000 -0.9981646 0.0000000 0.3242304 0.0000000 -1.0897928 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2084 Number of blocks in projector: 2084 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 368 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 368 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 284 Use standard eigh solver. Tree of FC basis block matrices: - (2084, 2055), data: False |-- (284, 279), data: True |-- (284, 279), data: True |-- (284, 279), data: True |-- (368, 366), data: True |-- (368, 366), data: True |-- (496, 486), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.823 Solver_block: 200 / 400 - Time: 0.729 Solver_block: 300 / 400 - Time: 0.734 Solver_block: 400 / 400 - Time: 0.725 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.085 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2084 Number of blocks in projector: 2084 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 368 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 368 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 284 Use standard eigh solver. Tree of FC basis block matrices: - (2084, 2055), data: False |-- (284, 279), data: True |-- (284, 279), data: True |-- (284, 279), data: True |-- (368, 366), data: True |-- (368, 366), data: True |-- (496, 486), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:44:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:44:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.651837499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.156936030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.072045729999999 Atomic positions (fractional): 1 Rb 0.17705039836369 0.25000000000000 0.52582437225599 85.468 2 Rb 0.67705039836369 0.25000000000000 0.97417562774401 85.468 3 Rb 0.82294960163631 0.75000000000000 0.47417562774401 85.468 4 Rb 0.32294960163631 0.75000000000000 0.02582437225599 85.468 5 Cu 0.47709737368830 0.50054349809810 0.34072775841636 63.546 6 Cu 0.47709737368830 0.99945650190190 0.34072775841636 63.546 7 Cu 0.97709737368830 0.50054349809810 0.15927224158364 63.546 8 Cu 0.52290262631170 0.49945650190190 0.65927224158364 63.546 9 Cu 0.52290262631170 0.00054349809810 0.65927224158364 63.546 10 Cu 0.02290262631170 0.00054349809810 0.84072775841636 63.546 11 Cu 0.02290262631170 0.49945650190190 0.84072775841636 63.546 12 Cu 0.97709737368830 0.99945650190190 0.15927224158364 63.546 13 I 0.32935036302002 0.25000000000000 0.25316968436769 126.904 14 I 0.89223620971234 0.75000000000000 0.97480820913096 126.904 15 I 0.10776379028766 0.25000000000000 0.02519179086904 126.904 16 I 0.67064963697998 0.75000000000000 0.74683031563230 126.904 17 I 0.60776379028766 0.25000000000000 0.47480820913096 126.904 18 I 0.07175231029817 0.75000000000000 0.32453919859081 126.904 19 I 0.39223620971234 0.75000000000000 0.52519179086904 126.904 20 I 0.92824768970183 0.25000000000000 0.67546080140919 126.904 21 I 0.42824768970183 0.25000000000000 0.82453919859081 126.904 22 I 0.57175231029817 0.75000000000000 0.17546080140919 126.904 23 I 0.17064963697998 0.75000000000000 0.75316968436770 126.904 24 I 0.82935036302002 0.25000000000000 0.24683031563231 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.651837499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.470808090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 22.144091459999999 Atomic positions (fractional): 1 Rb 0.17705039836369 0.08333333333333 0.26291218612800 85.468 > 1 2 Rb 0.17705039836369 0.41666666666667 0.26291218612800 85.468 > 1 3 Rb 0.17705039836369 0.75000000000000 0.26291218612800 85.468 > 1 4 Rb 0.17705039836369 0.08333333333333 0.76291218612800 85.468 > 1 5 Rb 0.17705039836369 0.41666666666667 0.76291218612800 85.468 > 1 6 Rb 0.17705039836369 0.75000000000000 0.76291218612800 85.468 > 1 7 Rb 0.67705039836369 0.08333333333333 0.48708781387200 85.468 > 7 8 Rb 0.67705039836369 0.41666666666667 0.48708781387200 85.468 > 7 9 Rb 0.67705039836369 0.75000000000000 0.48708781387200 85.468 > 7 10 Rb 0.67705039836369 0.08333333333333 0.98708781387200 85.468 > 7 11 Rb 0.67705039836369 0.41666666666667 0.98708781387200 85.468 > 7 12 Rb 0.67705039836369 0.75000000000000 0.98708781387200 85.468 > 7 13 Rb 0.82294960163631 0.25000000000000 0.23708781387200 85.468 > 13 14 Rb 0.82294960163631 0.58333333333333 0.23708781387200 85.468 > 13 15 Rb 0.82294960163631 0.91666666666667 0.23708781387200 85.468 > 13 16 Rb 0.82294960163631 0.25000000000000 0.73708781387200 85.468 > 13 17 Rb 0.82294960163631 0.58333333333333 0.73708781387200 85.468 > 13 18 Rb 0.82294960163631 0.91666666666667 0.73708781387200 85.468 > 13 19 Rb 0.32294960163631 0.25000000000000 0.01291218612800 85.468 > 19 20 Rb 0.32294960163631 0.58333333333333 0.01291218612800 85.468 > 19 21 Rb 0.32294960163631 0.91666666666667 0.01291218612800 85.468 > 19 22 Rb 0.32294960163631 0.25000000000000 0.51291218612800 85.468 > 19 23 Rb 0.32294960163631 0.58333333333333 0.51291218612800 85.468 > 19 24 Rb 0.32294960163631 0.91666666666667 0.51291218612800 85.468 > 19 25 Cu 0.47709737368830 0.16684783269937 0.17036387920818 63.546 > 25 26 Cu 0.47709737368830 0.50018116603270 0.17036387920818 63.546 > 25 27 Cu 0.47709737368830 0.83351449936603 0.17036387920818 63.546 > 25 28 Cu 0.47709737368830 0.16684783269937 0.67036387920818 63.546 > 25 29 Cu 0.47709737368830 0.50018116603270 0.67036387920818 63.546 > 25 30 Cu 0.47709737368830 0.83351449936603 0.67036387920818 63.546 > 25 31 Cu 0.47709737368830 0.33315216730063 0.17036387920818 63.546 > 31 32 Cu 0.47709737368830 0.66648550063397 0.17036387920818 63.546 > 31 33 Cu 0.47709737368830 0.99981883396730 0.17036387920818 63.546 > 31 34 Cu 0.47709737368830 0.33315216730063 0.67036387920818 63.546 > 31 35 Cu 0.47709737368830 0.66648550063397 0.67036387920818 63.546 > 31 36 Cu 0.47709737368830 0.99981883396730 0.67036387920818 63.546 > 31 37 Cu 0.97709737368830 0.16684783269937 0.07963612079182 63.546 > 37 38 Cu 0.97709737368830 0.50018116603270 0.07963612079182 63.546 > 37 39 Cu 0.97709737368830 0.83351449936603 0.07963612079182 63.546 > 37 40 Cu 0.97709737368830 0.16684783269937 0.57963612079182 63.546 > 37 41 Cu 0.97709737368830 0.50018116603270 0.57963612079182 63.546 > 37 42 Cu 0.97709737368830 0.83351449936603 0.57963612079182 63.546 > 37 43 Cu 0.52290262631170 0.16648550063397 0.32963612079182 63.546 > 43 44 Cu 0.52290262631170 0.49981883396730 0.32963612079182 63.546 > 43 45 Cu 0.52290262631170 0.83315216730063 0.32963612079182 63.546 > 43 46 Cu 0.52290262631170 0.16648550063397 0.82963612079182 63.546 > 43 47 Cu 0.52290262631170 0.49981883396730 0.82963612079182 63.546 > 43 48 Cu 0.52290262631170 0.83315216730063 0.82963612079182 63.546 > 43 49 Cu 0.52290262631170 0.00018116603270 0.32963612079182 63.546 > 49 50 Cu 0.52290262631170 0.33351449936603 0.32963612079182 63.546 > 49 51 Cu 0.52290262631170 0.66684783269937 0.32963612079182 63.546 > 49 52 Cu 0.52290262631170 0.00018116603270 0.82963612079182 63.546 > 49 53 Cu 0.52290262631170 0.33351449936603 0.82963612079182 63.546 > 49 54 Cu 0.52290262631170 0.66684783269937 0.82963612079182 63.546 > 49 55 Cu 0.02290262631170 0.00018116603270 0.42036387920818 63.546 > 55 56 Cu 0.02290262631170 0.33351449936603 0.42036387920818 63.546 > 55 57 Cu 0.02290262631170 0.66684783269937 0.42036387920818 63.546 > 55 58 Cu 0.02290262631170 0.00018116603270 0.92036387920818 63.546 > 55 59 Cu 0.02290262631170 0.33351449936603 0.92036387920818 63.546 > 55 60 Cu 0.02290262631170 0.66684783269937 0.92036387920818 63.546 > 55 61 Cu 0.02290262631170 0.16648550063397 0.42036387920818 63.546 > 61 62 Cu 0.02290262631170 0.49981883396730 0.42036387920818 63.546 > 61 63 Cu 0.02290262631170 0.83315216730063 0.42036387920818 63.546 > 61 64 Cu 0.02290262631170 0.16648550063397 0.92036387920818 63.546 > 61 65 Cu 0.02290262631170 0.49981883396730 0.92036387920818 63.546 > 61 66 Cu 0.02290262631170 0.83315216730063 0.92036387920818 63.546 > 61 67 Cu 0.97709737368830 0.33315216730063 0.07963612079182 63.546 > 67 68 Cu 0.97709737368830 0.66648550063397 0.07963612079182 63.546 > 67 69 Cu 0.97709737368830 0.99981883396730 0.07963612079182 63.546 > 67 70 Cu 0.97709737368830 0.33315216730063 0.57963612079182 63.546 > 67 71 Cu 0.97709737368830 0.66648550063397 0.57963612079182 63.546 > 67 72 Cu 0.97709737368830 0.99981883396730 0.57963612079182 63.546 > 67 73 I 0.32935036302002 0.08333333333333 0.12658484218385 126.904 > 73 74 I 0.32935036302002 0.41666666666667 0.12658484218385 126.904 > 73 75 I 0.32935036302002 0.75000000000000 0.12658484218385 126.904 > 73 76 I 0.32935036302002 0.08333333333333 0.62658484218385 126.904 > 73 77 I 0.32935036302002 0.41666666666667 0.62658484218385 126.904 > 73 78 I 0.32935036302002 0.75000000000000 0.62658484218385 126.904 > 73 79 I 0.89223620971234 0.25000000000000 0.48740410456548 126.904 > 79 80 I 0.89223620971234 0.58333333333333 0.48740410456548 126.904 > 79 81 I 0.89223620971234 0.91666666666667 0.48740410456548 126.904 > 79 82 I 0.89223620971234 0.25000000000000 0.98740410456548 126.904 > 79 83 I 0.89223620971234 0.58333333333333 0.98740410456548 126.904 > 79 84 I 0.89223620971234 0.91666666666667 0.98740410456548 126.904 > 79 85 I 0.10776379028766 0.08333333333333 0.01259589543452 126.904 > 85 86 I 0.10776379028766 0.41666666666667 0.01259589543452 126.904 > 85 87 I 0.10776379028766 0.75000000000000 0.01259589543452 126.904 > 85 88 I 0.10776379028766 0.08333333333333 0.51259589543452 126.904 > 85 89 I 0.10776379028766 0.41666666666667 0.51259589543452 126.904 > 85 90 I 0.10776379028766 0.75000000000000 0.51259589543452 126.904 > 85 91 I 0.67064963697998 0.25000000000000 0.37341515781615 126.904 > 91 92 I 0.67064963697998 0.58333333333333 0.37341515781615 126.904 > 91 93 I 0.67064963697998 0.91666666666667 0.37341515781615 126.904 > 91 94 I 0.67064963697998 0.25000000000000 0.87341515781615 126.904 > 91 95 I 0.67064963697998 0.58333333333333 0.87341515781615 126.904 > 91 96 I 0.67064963697998 0.91666666666667 0.87341515781615 126.904 > 91 97 I 0.60776379028766 0.08333333333333 0.23740410456548 126.904 > 97 98 I 0.60776379028766 0.41666666666667 0.23740410456548 126.904 > 97 99 I 0.60776379028766 0.75000000000000 0.23740410456548 126.904 > 97 100 I 0.60776379028766 0.08333333333333 0.73740410456548 126.904 > 97 101 I 0.60776379028766 0.41666666666667 0.73740410456548 126.904 > 97 102 I 0.60776379028766 0.75000000000000 0.73740410456548 126.904 > 97 103 I 0.07175231029817 0.25000000000000 0.16226959929541 126.904 > 103 104 I 0.07175231029817 0.58333333333333 0.16226959929541 126.904 > 103 105 I 0.07175231029817 0.91666666666667 0.16226959929541 126.904 > 103 106 I 0.07175231029817 0.25000000000000 0.66226959929541 126.904 > 103 107 I 0.07175231029817 0.58333333333333 0.66226959929541 126.904 > 103 108 I 0.07175231029817 0.91666666666667 0.66226959929541 126.904 > 103 109 I 0.39223620971234 0.25000000000000 0.26259589543452 126.904 > 109 110 I 0.39223620971234 0.58333333333333 0.26259589543452 126.904 > 109 111 I 0.39223620971234 0.91666666666667 0.26259589543452 126.904 > 109 112 I 0.39223620971234 0.25000000000000 0.76259589543452 126.904 > 109 113 I 0.39223620971234 0.58333333333333 0.76259589543452 126.904 > 109 114 I 0.39223620971234 0.91666666666667 0.76259589543452 126.904 > 109 115 I 0.92824768970183 0.08333333333333 0.33773040070459 126.904 > 115 116 I 0.92824768970183 0.41666666666667 0.33773040070459 126.904 > 115 117 I 0.92824768970183 0.75000000000000 0.33773040070459 126.904 > 115 118 I 0.92824768970183 0.08333333333333 0.83773040070459 126.904 > 115 119 I 0.92824768970183 0.41666666666667 0.83773040070459 126.904 > 115 120 I 0.92824768970183 0.75000000000000 0.83773040070459 126.904 > 115 121 I 0.42824768970183 0.08333333333333 0.41226959929541 126.904 > 121 122 I 0.42824768970183 0.41666666666667 0.41226959929541 126.904 > 121 123 I 0.42824768970183 0.75000000000000 0.41226959929541 126.904 > 121 124 I 0.42824768970183 0.08333333333333 0.91226959929541 126.904 > 121 125 I 0.42824768970183 0.41666666666667 0.91226959929541 126.904 > 121 126 I 0.42824768970183 0.75000000000000 0.91226959929541 126.904 > 121 127 I 0.57175231029817 0.25000000000000 0.08773040070459 126.904 > 127 128 I 0.57175231029817 0.58333333333333 0.08773040070459 126.904 > 127 129 I 0.57175231029817 0.91666666666667 0.08773040070459 126.904 > 127 130 I 0.57175231029817 0.25000000000000 0.58773040070459 126.904 > 127 131 I 0.57175231029817 0.58333333333333 0.58773040070459 126.904 > 127 132 I 0.57175231029817 0.91666666666667 0.58773040070459 126.904 > 127 133 I 0.17064963697998 0.25000000000000 0.37658484218385 126.904 > 133 134 I 0.17064963697998 0.58333333333333 0.37658484218385 126.904 > 133 135 I 0.17064963697998 0.91666666666667 0.37658484218385 126.904 > 133 136 I 0.17064963697998 0.25000000000000 0.87658484218385 126.904 > 133 137 I 0.17064963697998 0.58333333333333 0.87658484218385 126.904 > 133 138 I 0.17064963697998 0.91666666666667 0.87658484218385 126.904 > 133 139 I 0.82935036302002 0.08333333333333 0.12341515781615 126.904 > 139 140 I 0.82935036302002 0.41666666666667 0.12341515781615 126.904 > 139 141 I 0.82935036302002 0.75000000000000 0.12341515781615 126.904 > 139 142 I 0.82935036302002 0.08333333333333 0.62341515781615 126.904 > 139 143 I 0.82935036302002 0.41666666666667 0.62341515781615 126.904 > 139 144 I 0.82935036302002 0.75000000000000 0.62341515781615 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5392312 0.0000000 0.0000000 0.0000000 4.5932407 0.0000000 0.0000000 0.0000000 4.8194345 -------------------------- Born effective charges -------------------------- 1 Rb 1.4039607 0.0000000 -0.1841380 0.0000000 1.2490333 0.0000000 -0.0696805 0.0000000 1.5050994 2 Rb 1.4039607 0.0000000 0.1841380 0.0000000 1.2490333 0.0000000 0.0696805 0.0000000 1.5050994 3 Rb 1.4039607 0.0000000 -0.1841380 0.0000000 1.2490333 0.0000000 -0.0696805 0.0000000 1.5050994 4 Rb 1.4039607 0.0000000 0.1841380 0.0000000 1.2490333 0.0000000 0.0696805 0.0000000 1.5050994 5 Cu 0.8170608 0.0887866 0.0127804 0.0680273 0.7969839 -0.0432552 0.0477464 0.0126538 1.0153730 6 Cu 0.8170608 -0.0887866 0.0127804 -0.0680273 0.7969839 0.0432552 0.0477464 -0.0126538 1.0153730 7 Cu 0.8170608 0.0887866 -0.0127804 0.0680273 0.7969839 0.0432552 -0.0477464 -0.0126538 1.0153730 8 Cu 0.8170608 0.0887866 0.0127804 0.0680273 0.7969839 -0.0432552 0.0477464 0.0126538 1.0153730 9 Cu 0.8170608 -0.0887866 0.0127804 -0.0680273 0.7969839 0.0432552 0.0477464 -0.0126538 1.0153730 10 Cu 0.8170608 -0.0887866 -0.0127804 -0.0680273 0.7969839 -0.0432552 -0.0477464 0.0126538 1.0153730 11 Cu 0.8170608 0.0887866 -0.0127804 0.0680273 0.7969839 0.0432552 -0.0477464 -0.0126538 1.0153730 12 Cu 0.8170608 -0.0887866 -0.0127804 -0.0680273 0.7969839 -0.0432552 -0.0477464 0.0126538 1.0153730 13 I -1.0680215 0.0000000 -0.2622735 0.0000000 -0.9981646 0.0000000 -0.3242304 0.0000000 -1.0897928 14 I -1.0162162 0.0000000 0.1045653 0.0000000 -0.8435439 0.0000000 0.0755954 0.0000000 -1.0292796 15 I -1.0162162 0.0000000 0.1045653 0.0000000 -0.8435439 0.0000000 0.0755954 0.0000000 -1.0292796 16 I -1.0680215 0.0000000 -0.2622735 0.0000000 -0.9981646 0.0000000 -0.3242304 0.0000000 -1.0897928 17 I -1.0162162 0.0000000 -0.1045653 0.0000000 -0.8435439 0.0000000 -0.0755954 0.0000000 -1.0292796 18 I -0.9538447 0.0000000 -0.4128340 0.0000000 -1.0012926 0.0000000 -0.3890574 0.0000000 -1.4167731 19 I -1.0162162 0.0000000 -0.1045653 0.0000000 -0.8435439 0.0000000 -0.0755954 0.0000000 -1.0292796 20 I -0.9538447 0.0000000 -0.4128340 0.0000000 -1.0012926 0.0000000 -0.3890574 0.0000000 -1.4167731 21 I -0.9538447 0.0000000 0.4128340 0.0000000 -1.0012926 0.0000000 0.3890574 0.0000000 -1.4167731 22 I -0.9538447 0.0000000 0.4128340 0.0000000 -1.0012926 0.0000000 0.3890574 0.0000000 -1.4167731 23 I -1.0680215 0.0000000 0.2622735 0.0000000 -0.9981646 0.0000000 0.3242304 0.0000000 -1.0897928 24 I -1.0680215 0.0000000 0.2622735 0.0000000 -0.9981646 0.0000000 0.3242304 0.0000000 -1.0897928 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 103, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:44:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:44:58]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.651837499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.156936030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.072045729999999 Atomic positions (fractional): 1 Rb 0.17705039836369 0.25000000000000 0.52582437225599 85.468 2 Rb 0.67705039836369 0.25000000000000 0.97417562774401 85.468 3 Rb 0.82294960163631 0.75000000000000 0.47417562774401 85.468 4 Rb 0.32294960163631 0.75000000000000 0.02582437225599 85.468 5 Cu 0.47709737368830 0.50054349809810 0.34072775841636 63.546 6 Cu 0.47709737368830 0.99945650190190 0.34072775841636 63.546 7 Cu 0.97709737368830 0.50054349809810 0.15927224158364 63.546 8 Cu 0.52290262631170 0.49945650190190 0.65927224158364 63.546 9 Cu 0.52290262631170 0.00054349809810 0.65927224158364 63.546 10 Cu 0.02290262631170 0.00054349809810 0.84072775841636 63.546 11 Cu 0.02290262631170 0.49945650190190 0.84072775841636 63.546 12 Cu 0.97709737368830 0.99945650190190 0.15927224158364 63.546 13 I 0.32935036302002 0.25000000000000 0.25316968436769 126.904 14 I 0.89223620971234 0.75000000000000 0.97480820913096 126.904 15 I 0.10776379028766 0.25000000000000 0.02519179086904 126.904 16 I 0.67064963697998 0.75000000000000 0.74683031563230 126.904 17 I 0.60776379028766 0.25000000000000 0.47480820913096 126.904 18 I 0.07175231029817 0.75000000000000 0.32453919859081 126.904 19 I 0.39223620971234 0.75000000000000 0.52519179086904 126.904 20 I 0.92824768970183 0.25000000000000 0.67546080140919 126.904 21 I 0.42824768970183 0.25000000000000 0.82453919859081 126.904 22 I 0.57175231029817 0.75000000000000 0.17546080140919 126.904 23 I 0.17064963697998 0.75000000000000 0.75316968436770 126.904 24 I 0.82935036302002 0.25000000000000 0.24683031563231 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.651837499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.470808090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 22.144091459999999 Atomic positions (fractional): 1 Rb 0.17705039836369 0.08333333333333 0.26291218612800 85.468 > 1 2 Rb 0.17705039836369 0.41666666666667 0.26291218612800 85.468 > 1 3 Rb 0.17705039836369 0.75000000000000 0.26291218612800 85.468 > 1 4 Rb 0.17705039836369 0.08333333333333 0.76291218612800 85.468 > 1 5 Rb 0.17705039836369 0.41666666666667 0.76291218612800 85.468 > 1 6 Rb 0.17705039836369 0.75000000000000 0.76291218612800 85.468 > 1 7 Rb 0.67705039836369 0.08333333333333 0.48708781387200 85.468 > 7 8 Rb 0.67705039836369 0.41666666666667 0.48708781387200 85.468 > 7 9 Rb 0.67705039836369 0.75000000000000 0.48708781387200 85.468 > 7 10 Rb 0.67705039836369 0.08333333333333 0.98708781387200 85.468 > 7 11 Rb 0.67705039836369 0.41666666666667 0.98708781387200 85.468 > 7 12 Rb 0.67705039836369 0.75000000000000 0.98708781387200 85.468 > 7 13 Rb 0.82294960163631 0.25000000000000 0.23708781387200 85.468 > 13 14 Rb 0.82294960163631 0.58333333333333 0.23708781387200 85.468 > 13 15 Rb 0.82294960163631 0.91666666666667 0.23708781387200 85.468 > 13 16 Rb 0.82294960163631 0.25000000000000 0.73708781387200 85.468 > 13 17 Rb 0.82294960163631 0.58333333333333 0.73708781387200 85.468 > 13 18 Rb 0.82294960163631 0.91666666666667 0.73708781387200 85.468 > 13 19 Rb 0.32294960163631 0.25000000000000 0.01291218612800 85.468 > 19 20 Rb 0.32294960163631 0.58333333333333 0.01291218612800 85.468 > 19 21 Rb 0.32294960163631 0.91666666666667 0.01291218612800 85.468 > 19 22 Rb 0.32294960163631 0.25000000000000 0.51291218612800 85.468 > 19 23 Rb 0.32294960163631 0.58333333333333 0.51291218612800 85.468 > 19 24 Rb 0.32294960163631 0.91666666666667 0.51291218612800 85.468 > 19 25 Cu 0.47709737368830 0.16684783269937 0.17036387920818 63.546 > 25 26 Cu 0.47709737368830 0.50018116603270 0.17036387920818 63.546 > 25 27 Cu 0.47709737368830 0.83351449936603 0.17036387920818 63.546 > 25 28 Cu 0.47709737368830 0.16684783269937 0.67036387920818 63.546 > 25 29 Cu 0.47709737368830 0.50018116603270 0.67036387920818 63.546 > 25 30 Cu 0.47709737368830 0.83351449936603 0.67036387920818 63.546 > 25 31 Cu 0.47709737368830 0.33315216730063 0.17036387920818 63.546 > 31 32 Cu 0.47709737368830 0.66648550063397 0.17036387920818 63.546 > 31 33 Cu 0.47709737368830 0.99981883396730 0.17036387920818 63.546 > 31 34 Cu 0.47709737368830 0.33315216730063 0.67036387920818 63.546 > 31 35 Cu 0.47709737368830 0.66648550063397 0.67036387920818 63.546 > 31 36 Cu 0.47709737368830 0.99981883396730 0.67036387920818 63.546 > 31 37 Cu 0.97709737368830 0.16684783269937 0.07963612079182 63.546 > 37 38 Cu 0.97709737368830 0.50018116603270 0.07963612079182 63.546 > 37 39 Cu 0.97709737368830 0.83351449936603 0.07963612079182 63.546 > 37 40 Cu 0.97709737368830 0.16684783269937 0.57963612079182 63.546 > 37 41 Cu 0.97709737368830 0.50018116603270 0.57963612079182 63.546 > 37 42 Cu 0.97709737368830 0.83351449936603 0.57963612079182 63.546 > 37 43 Cu 0.52290262631170 0.16648550063397 0.32963612079182 63.546 > 43 44 Cu 0.52290262631170 0.49981883396730 0.32963612079182 63.546 > 43 45 Cu 0.52290262631170 0.83315216730063 0.32963612079182 63.546 > 43 46 Cu 0.52290262631170 0.16648550063397 0.82963612079182 63.546 > 43 47 Cu 0.52290262631170 0.49981883396730 0.82963612079182 63.546 > 43 48 Cu 0.52290262631170 0.83315216730063 0.82963612079182 63.546 > 43 49 Cu 0.52290262631170 0.00018116603270 0.32963612079182 63.546 > 49 50 Cu 0.52290262631170 0.33351449936603 0.32963612079182 63.546 > 49 51 Cu 0.52290262631170 0.66684783269937 0.32963612079182 63.546 > 49 52 Cu 0.52290262631170 0.00018116603270 0.82963612079182 63.546 > 49 53 Cu 0.52290262631170 0.33351449936603 0.82963612079182 63.546 > 49 54 Cu 0.52290262631170 0.66684783269937 0.82963612079182 63.546 > 49 55 Cu 0.02290262631170 0.00018116603270 0.42036387920818 63.546 > 55 56 Cu 0.02290262631170 0.33351449936603 0.42036387920818 63.546 > 55 57 Cu 0.02290262631170 0.66684783269937 0.42036387920818 63.546 > 55 58 Cu 0.02290262631170 0.00018116603270 0.92036387920818 63.546 > 55 59 Cu 0.02290262631170 0.33351449936603 0.92036387920818 63.546 > 55 60 Cu 0.02290262631170 0.66684783269937 0.92036387920818 63.546 > 55 61 Cu 0.02290262631170 0.16648550063397 0.42036387920818 63.546 > 61 62 Cu 0.02290262631170 0.49981883396730 0.42036387920818 63.546 > 61 63 Cu 0.02290262631170 0.83315216730063 0.42036387920818 63.546 > 61 64 Cu 0.02290262631170 0.16648550063397 0.92036387920818 63.546 > 61 65 Cu 0.02290262631170 0.49981883396730 0.92036387920818 63.546 > 61 66 Cu 0.02290262631170 0.83315216730063 0.92036387920818 63.546 > 61 67 Cu 0.97709737368830 0.33315216730063 0.07963612079182 63.546 > 67 68 Cu 0.97709737368830 0.66648550063397 0.07963612079182 63.546 > 67 69 Cu 0.97709737368830 0.99981883396730 0.07963612079182 63.546 > 67 70 Cu 0.97709737368830 0.33315216730063 0.57963612079182 63.546 > 67 71 Cu 0.97709737368830 0.66648550063397 0.57963612079182 63.546 > 67 72 Cu 0.97709737368830 0.99981883396730 0.57963612079182 63.546 > 67 73 I 0.32935036302002 0.08333333333333 0.12658484218385 126.904 > 73 74 I 0.32935036302002 0.41666666666667 0.12658484218385 126.904 > 73 75 I 0.32935036302002 0.75000000000000 0.12658484218385 126.904 > 73 76 I 0.32935036302002 0.08333333333333 0.62658484218385 126.904 > 73 77 I 0.32935036302002 0.41666666666667 0.62658484218385 126.904 > 73 78 I 0.32935036302002 0.75000000000000 0.62658484218385 126.904 > 73 79 I 0.89223620971234 0.25000000000000 0.48740410456548 126.904 > 79 80 I 0.89223620971234 0.58333333333333 0.48740410456548 126.904 > 79 81 I 0.89223620971234 0.91666666666667 0.48740410456548 126.904 > 79 82 I 0.89223620971234 0.25000000000000 0.98740410456548 126.904 > 79 83 I 0.89223620971234 0.58333333333333 0.98740410456548 126.904 > 79 84 I 0.89223620971234 0.91666666666667 0.98740410456548 126.904 > 79 85 I 0.10776379028766 0.08333333333333 0.01259589543452 126.904 > 85 86 I 0.10776379028766 0.41666666666667 0.01259589543452 126.904 > 85 87 I 0.10776379028766 0.75000000000000 0.01259589543452 126.904 > 85 88 I 0.10776379028766 0.08333333333333 0.51259589543452 126.904 > 85 89 I 0.10776379028766 0.41666666666667 0.51259589543452 126.904 > 85 90 I 0.10776379028766 0.75000000000000 0.51259589543452 126.904 > 85 91 I 0.67064963697998 0.25000000000000 0.37341515781615 126.904 > 91 92 I 0.67064963697998 0.58333333333333 0.37341515781615 126.904 > 91 93 I 0.67064963697998 0.91666666666667 0.37341515781615 126.904 > 91 94 I 0.67064963697998 0.25000000000000 0.87341515781615 126.904 > 91 95 I 0.67064963697998 0.58333333333333 0.87341515781615 126.904 > 91 96 I 0.67064963697998 0.91666666666667 0.87341515781615 126.904 > 91 97 I 0.60776379028766 0.08333333333333 0.23740410456548 126.904 > 97 98 I 0.60776379028766 0.41666666666667 0.23740410456548 126.904 > 97 99 I 0.60776379028766 0.75000000000000 0.23740410456548 126.904 > 97 100 I 0.60776379028766 0.08333333333333 0.73740410456548 126.904 > 97 101 I 0.60776379028766 0.41666666666667 0.73740410456548 126.904 > 97 102 I 0.60776379028766 0.75000000000000 0.73740410456548 126.904 > 97 103 I 0.07175231029817 0.25000000000000 0.16226959929541 126.904 > 103 104 I 0.07175231029817 0.58333333333333 0.16226959929541 126.904 > 103 105 I 0.07175231029817 0.91666666666667 0.16226959929541 126.904 > 103 106 I 0.07175231029817 0.25000000000000 0.66226959929541 126.904 > 103 107 I 0.07175231029817 0.58333333333333 0.66226959929541 126.904 > 103 108 I 0.07175231029817 0.91666666666667 0.66226959929541 126.904 > 103 109 I 0.39223620971234 0.25000000000000 0.26259589543452 126.904 > 109 110 I 0.39223620971234 0.58333333333333 0.26259589543452 126.904 > 109 111 I 0.39223620971234 0.91666666666667 0.26259589543452 126.904 > 109 112 I 0.39223620971234 0.25000000000000 0.76259589543452 126.904 > 109 113 I 0.39223620971234 0.58333333333333 0.76259589543452 126.904 > 109 114 I 0.39223620971234 0.91666666666667 0.76259589543452 126.904 > 109 115 I 0.92824768970183 0.08333333333333 0.33773040070459 126.904 > 115 116 I 0.92824768970183 0.41666666666667 0.33773040070459 126.904 > 115 117 I 0.92824768970183 0.75000000000000 0.33773040070459 126.904 > 115 118 I 0.92824768970183 0.08333333333333 0.83773040070459 126.904 > 115 119 I 0.92824768970183 0.41666666666667 0.83773040070459 126.904 > 115 120 I 0.92824768970183 0.75000000000000 0.83773040070459 126.904 > 115 121 I 0.42824768970183 0.08333333333333 0.41226959929541 126.904 > 121 122 I 0.42824768970183 0.41666666666667 0.41226959929541 126.904 > 121 123 I 0.42824768970183 0.75000000000000 0.41226959929541 126.904 > 121 124 I 0.42824768970183 0.08333333333333 0.91226959929541 126.904 > 121 125 I 0.42824768970183 0.41666666666667 0.91226959929541 126.904 > 121 126 I 0.42824768970183 0.75000000000000 0.91226959929541 126.904 > 121 127 I 0.57175231029817 0.25000000000000 0.08773040070459 126.904 > 127 128 I 0.57175231029817 0.58333333333333 0.08773040070459 126.904 > 127 129 I 0.57175231029817 0.91666666666667 0.08773040070459 126.904 > 127 130 I 0.57175231029817 0.25000000000000 0.58773040070459 126.904 > 127 131 I 0.57175231029817 0.58333333333333 0.58773040070459 126.904 > 127 132 I 0.57175231029817 0.91666666666667 0.58773040070459 126.904 > 127 133 I 0.17064963697998 0.25000000000000 0.37658484218385 126.904 > 133 134 I 0.17064963697998 0.58333333333333 0.37658484218385 126.904 > 133 135 I 0.17064963697998 0.91666666666667 0.37658484218385 126.904 > 133 136 I 0.17064963697998 0.25000000000000 0.87658484218385 126.904 > 133 137 I 0.17064963697998 0.58333333333333 0.87658484218385 126.904 > 133 138 I 0.17064963697998 0.91666666666667 0.87658484218385 126.904 > 133 139 I 0.82935036302002 0.08333333333333 0.12341515781615 126.904 > 139 140 I 0.82935036302002 0.41666666666667 0.12341515781615 126.904 > 139 141 I 0.82935036302002 0.75000000000000 0.12341515781615 126.904 > 139 142 I 0.82935036302002 0.08333333333333 0.62341515781615 126.904 > 139 143 I 0.82935036302002 0.41666666666667 0.62341515781615 126.904 > 139 144 I 0.82935036302002 0.75000000000000 0.62341515781615 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5392312 0.0000000 0.0000000 0.0000000 4.5932407 0.0000000 0.0000000 0.0000000 4.8194345 -------------------------- Born effective charges -------------------------- 1 Rb 1.4039607 0.0000000 -0.1841380 0.0000000 1.2490333 0.0000000 -0.0696805 0.0000000 1.5050994 2 Rb 1.4039607 0.0000000 0.1841380 0.0000000 1.2490333 0.0000000 0.0696805 0.0000000 1.5050994 3 Rb 1.4039607 0.0000000 -0.1841380 0.0000000 1.2490333 0.0000000 -0.0696805 0.0000000 1.5050994 4 Rb 1.4039607 0.0000000 0.1841380 0.0000000 1.2490333 0.0000000 0.0696805 0.0000000 1.5050994 5 Cu 0.8170608 0.0887866 0.0127804 0.0680273 0.7969839 -0.0432552 0.0477464 0.0126538 1.0153730 6 Cu 0.8170608 -0.0887866 0.0127804 -0.0680273 0.7969839 0.0432552 0.0477464 -0.0126538 1.0153730 7 Cu 0.8170608 0.0887866 -0.0127804 0.0680273 0.7969839 0.0432552 -0.0477464 -0.0126538 1.0153730 8 Cu 0.8170608 0.0887866 0.0127804 0.0680273 0.7969839 -0.0432552 0.0477464 0.0126538 1.0153730 9 Cu 0.8170608 -0.0887866 0.0127804 -0.0680273 0.7969839 0.0432552 0.0477464 -0.0126538 1.0153730 10 Cu 0.8170608 -0.0887866 -0.0127804 -0.0680273 0.7969839 -0.0432552 -0.0477464 0.0126538 1.0153730 11 Cu 0.8170608 0.0887866 -0.0127804 0.0680273 0.7969839 0.0432552 -0.0477464 -0.0126538 1.0153730 12 Cu 0.8170608 -0.0887866 -0.0127804 -0.0680273 0.7969839 -0.0432552 -0.0477464 0.0126538 1.0153730 13 I -1.0680215 0.0000000 -0.2622735 0.0000000 -0.9981646 0.0000000 -0.3242304 0.0000000 -1.0897928 14 I -1.0162162 0.0000000 0.1045653 0.0000000 -0.8435439 0.0000000 0.0755954 0.0000000 -1.0292796 15 I -1.0162162 0.0000000 0.1045653 0.0000000 -0.8435439 0.0000000 0.0755954 0.0000000 -1.0292796 16 I -1.0680215 0.0000000 -0.2622735 0.0000000 -0.9981646 0.0000000 -0.3242304 0.0000000 -1.0897928 17 I -1.0162162 0.0000000 -0.1045653 0.0000000 -0.8435439 0.0000000 -0.0755954 0.0000000 -1.0292796 18 I -0.9538447 0.0000000 -0.4128340 0.0000000 -1.0012926 0.0000000 -0.3890574 0.0000000 -1.4167731 19 I -1.0162162 0.0000000 -0.1045653 0.0000000 -0.8435439 0.0000000 -0.0755954 0.0000000 -1.0292796 20 I -0.9538447 0.0000000 -0.4128340 0.0000000 -1.0012926 0.0000000 -0.3890574 0.0000000 -1.4167731 21 I -0.9538447 0.0000000 0.4128340 0.0000000 -1.0012926 0.0000000 0.3890574 0.0000000 -1.4167731 22 I -0.9538447 0.0000000 0.4128340 0.0000000 -1.0012926 0.0000000 0.3890574 0.0000000 -1.4167731 23 I -1.0680215 0.0000000 0.2622735 0.0000000 -0.9981646 0.0000000 0.3242304 0.0000000 -1.0897928 24 I -1.0680215 0.0000000 0.2622735 0.0000000 -0.9981646 0.0000000 0.3242304 0.0000000 -1.0897928 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 10 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.587 ( 0.000 0.000 0.000) 0.000 0.668 ( 0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 0.807 ( 0.000 0.000 0.000) 0.000 0.951 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.853 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.537 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 5.648 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.709 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 10.854 0.000 0.000) 10.854 0.232 ( 12.379 0.000 0.000) 12.379 0.306 ( 16.001 0.000 0.000) 16.001 0.531 ( -5.766 0.000 0.000) 5.766 0.621 ( -7.668 0.000 0.000) 7.668 0.749 ( -6.469 0.000 0.000) 6.469 0.809 ( 2.270 0.000 0.000) 2.270 0.921 ( -2.962 0.000 0.000) 2.962 0.989 ( 1.268 0.000 0.000) 1.268 1.059 ( -1.571 0.000 0.000) 1.571 1.072 ( 2.858 0.000 0.000) 2.858 1.119 ( 3.180 0.000 0.000) 3.180 1.159 ( 0.761 0.000 0.000) 0.761 1.212 ( 2.328 0.000 0.000) 2.328 1.245 ( 1.662 0.000 0.000) 1.662 1.282 ( -0.751 0.000 0.000) 0.751 1.305 ( -4.212 0.000 0.000) 4.212 1.327 ( -1.564 0.000 0.000) 1.564 1.386 ( -0.458 0.000 0.000) 0.458 1.401 ( -0.762 0.000 0.000) 0.762 1.560 ( -1.561 0.000 0.000) 1.561 1.600 ( -2.958 0.000 0.000) 2.958 1.704 ( 2.429 0.000 0.000) 2.429 1.798 ( -2.476 0.000 0.000) 2.476 1.848 ( 1.952 0.000 0.000) 1.952 1.859 ( 1.353 0.000 0.000) 1.353 1.870 ( 0.407 0.000 0.000) 0.407 1.890 ( -0.667 0.000 0.000) 0.667 1.916 ( 0.657 0.000 0.000) 0.657 1.937 ( -0.549 0.000 0.000) 0.549 1.955 ( 3.302 0.000 0.000) 3.302 2.006 ( 2.359 0.000 0.000) 2.359 2.081 ( -1.951 0.000 0.000) 1.951 2.111 ( -2.765 0.000 0.000) 2.765 2.135 ( 1.568 0.000 0.000) 1.568 2.196 ( 1.536 0.000 0.000) 1.536 2.196 ( 2.049 0.000 0.000) 2.049 2.217 ( -1.823 0.000 0.000) 1.823 2.237 ( -0.551 0.000 0.000) 0.551 2.328 ( -2.880 0.000 0.000) 2.880 2.489 ( 2.360 0.000 0.000) 2.360 2.570 ( -1.357 0.000 0.000) 1.357 2.678 ( 0.559 0.000 0.000) 0.559 2.687 ( 0.344 0.000 0.000) 0.344 2.755 ( -0.234 0.000 0.000) 0.234 2.759 ( -0.556 0.000 0.000) 0.556 2.946 ( 1.404 0.000 0.000) 1.404 3.006 ( -1.172 0.000 0.000) 1.172 3.427 ( 0.227 0.000 0.000) 0.227 3.438 ( -0.236 0.000 0.000) 0.236 3.661 ( 0.045 0.000 0.000) 0.045 3.663 ( -0.039 0.000 0.000) 0.039 3.692 ( 0.673 0.000 0.000) 0.673 3.742 ( -1.719 0.000 0.000) 1.719 3.839 ( 0.999 0.000 0.000) 0.999 3.847 ( 0.104 0.000 0.000) 0.104 3.852 ( -0.115 0.000 0.000) 0.115 3.856 ( 0.018 0.000 0.000) 0.018 3.862 ( 0.249 0.000 0.000) 0.249 3.873 ( -0.227 0.000 0.000) 0.227 4.305 ( 0.344 0.000 0.000) 0.344 4.321 ( -0.333 0.000 0.000) 0.333 4.348 ( 0.940 0.000 0.000) 0.940 4.384 ( -0.630 0.000 0.000) 0.630 4.548 ( 1.139 0.000 0.000) 1.139 4.615 ( -1.801 0.000 0.000) 1.801 4.784 ( 1.276 0.000 0.000) 1.276 4.838 ( -1.107 0.000 0.000) 1.107 5.655 ( 0.750 0.000 0.000) 0.750 5.690 ( -0.858 0.000 0.000) 0.858 5.716 ( 0.490 0.000 0.000) 0.490 5.732 ( -0.287 0.000 0.000) 0.287 ======================= Grid point 2 (3/54) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( -9.186 0.000 0.000) 9.186 0.391 ( 9.186 0.000 0.000) 9.186 0.447 ( -10.832 0.000 0.000) 10.832 0.447 ( 10.832 0.000 0.000) 10.832 0.572 ( -12.495 0.000 0.000) 12.495 0.572 ( 12.495 0.000 0.000) 12.495 0.861 ( -3.247 0.000 0.000) 3.247 0.861 ( 3.247 0.000 0.000) 3.247 1.021 ( -2.069 0.000 0.000) 2.069 1.021 ( 2.069 0.000 0.000) 2.069 1.129 ( -2.594 0.000 0.000) 2.594 1.129 ( 2.594 0.000 0.000) 2.594 1.214 ( -5.201 0.000 0.000) 5.201 1.214 ( 5.201 0.000 0.000) 5.201 1.255 ( -2.060 0.000 0.000) 2.060 1.255 ( 2.060 0.000 0.000) 2.060 1.288 ( -2.613 0.000 0.000) 2.613 1.288 ( 2.613 0.000 0.000) 2.613 1.387 ( -0.621 0.000 0.000) 0.621 1.387 ( 0.621 0.000 0.000) 0.621 1.556 ( -1.361 0.000 0.000) 1.361 1.556 ( 1.361 0.000 0.000) 1.361 1.750 ( -2.593 0.000 0.000) 2.593 1.750 ( 2.593 0.000 0.000) 2.593 1.871 ( -0.286 0.000 0.000) 0.286 1.871 ( 0.286 0.000 0.000) 0.286 1.879 ( -0.565 0.000 0.000) 0.565 1.879 ( 0.565 0.000 0.000) 0.565 1.927 ( -0.560 0.000 0.000) 0.560 1.927 ( 0.560 0.000 0.000) 0.560 2.023 ( -3.836 0.000 0.000) 3.836 2.023 ( 3.836 0.000 0.000) 3.836 2.057 ( -3.050 0.000 0.000) 3.050 2.057 ( 3.050 0.000 0.000) 3.050 2.173 ( -2.426 0.000 0.000) 2.426 2.173 ( 2.426 0.000 0.000) 2.426 2.222 ( -1.090 0.000 0.000) 1.090 2.222 ( 1.090 0.000 0.000) 1.090 2.260 ( -4.184 0.000 0.000) 4.184 2.260 ( 4.184 0.000 0.000) 4.184 2.535 ( -2.388 0.000 0.000) 2.388 2.535 ( 2.388 0.000 0.000) 2.388 2.688 ( -0.320 0.000 0.000) 0.320 2.688 ( 0.320 0.000 0.000) 0.320 2.752 ( -0.059 0.000 0.000) 0.059 2.752 ( 0.059 0.000 0.000) 0.059 2.977 ( -1.799 0.000 0.000) 1.799 2.977 ( 1.799 0.000 0.000) 1.799 3.432 ( -0.327 0.000 0.000) 0.327 3.432 ( 0.327 0.000 0.000) 0.327 3.662 ( -0.059 0.000 0.000) 0.059 3.662 ( 0.059 0.000 0.000) 0.059 3.711 ( -1.436 0.000 0.000) 1.436 3.711 ( 1.436 0.000 0.000) 1.436 3.850 ( -0.157 0.000 0.000) 0.157 3.850 ( 0.157 0.000 0.000) 0.157 3.853 ( -0.441 0.000 0.000) 0.441 3.853 ( 0.441 0.000 0.000) 0.441 3.867 ( -0.334 0.000 0.000) 0.334 3.867 ( 0.334 0.000 0.000) 0.334 4.313 ( -0.483 0.000 0.000) 0.483 4.313 ( 0.483 0.000 0.000) 0.483 4.368 ( -1.082 0.000 0.000) 1.082 4.368 ( 1.082 0.000 0.000) 1.082 4.578 ( -2.024 0.000 0.000) 2.024 4.578 ( 2.024 0.000 0.000) 2.024 4.812 ( -1.608 0.000 0.000) 1.608 4.812 ( 1.608 0.000 0.000) 1.608 5.673 ( -1.045 0.000 0.000) 1.045 5.673 ( 1.045 0.000 0.000) 1.045 5.725 ( -0.461 0.000 0.000) 0.461 5.725 ( 0.461 0.000 0.000) 0.461 ======================= Grid point 5 (4/54) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 0.000 11.398 0.000) 11.398 0.328 ( 0.000 16.626 0.000) 16.626 0.487 ( 0.000 23.673 0.000) 23.673 0.674 ( 0.000 5.852 0.000) 5.852 0.733 ( 0.000 6.315 0.000) 6.315 0.824 ( 0.000 4.090 0.000) 4.090 0.854 ( 0.000 -7.333 0.000) 7.333 0.866 ( 0.000 7.350 0.000) 7.350 0.965 ( 0.000 -1.147 0.000) 1.147 1.042 ( 0.000 -1.228 0.000) 1.228 1.048 ( 0.000 0.489 0.000) 0.489 1.107 ( 0.000 -1.180 0.000) 1.180 1.127 ( 0.000 1.384 0.000) 1.384 1.247 ( 0.000 1.104 0.000) 1.104 1.249 ( 0.000 1.548 0.000) 1.548 1.275 ( 0.000 -2.985 0.000) 2.985 1.354 ( 0.000 -0.989 0.000) 0.989 1.369 ( 0.000 1.221 0.000) 1.221 1.375 ( 0.000 4.148 0.000) 4.148 1.400 ( 0.000 -0.398 0.000) 0.398 1.584 ( 0.000 0.142 0.000) 0.142 1.594 ( 0.000 4.858 0.000) 4.858 1.630 ( 0.000 -3.527 0.000) 3.527 1.658 ( 0.000 1.331 0.000) 1.331 1.788 ( 0.000 -4.940 0.000) 4.940 1.808 ( 0.000 -2.922 0.000) 2.922 1.837 ( 0.000 -2.206 0.000) 2.206 1.868 ( 0.000 -3.615 0.000) 3.615 1.946 ( 0.000 -2.929 0.000) 2.929 1.950 ( 0.000 5.330 0.000) 5.330 1.970 ( 0.000 4.684 0.000) 4.684 2.002 ( 0.000 2.662 0.000) 2.662 2.088 ( 0.000 -0.345 0.000) 0.345 2.146 ( 0.000 2.405 0.000) 2.405 2.146 ( 0.000 -0.514 0.000) 0.514 2.185 ( 0.000 0.229 0.000) 0.229 2.243 ( 0.000 5.302 0.000) 5.302 2.280 ( 0.000 5.781 0.000) 5.781 2.302 ( 0.000 0.075 0.000) 0.075 2.473 ( 0.000 0.813 0.000) 0.813 2.549 ( 0.000 -2.528 0.000) 2.528 2.639 ( 0.000 -3.840 0.000) 3.840 2.669 ( 0.000 1.939 0.000) 1.939 2.711 ( 0.000 3.359 0.000) 3.359 2.733 ( 0.000 -2.223 0.000) 2.223 2.777 ( 0.000 1.173 0.000) 1.173 2.966 ( 0.000 2.982 0.000) 2.982 3.027 ( 0.000 1.133 0.000) 1.133 3.439 ( 0.000 1.333 0.000) 1.333 3.456 ( 0.000 1.067 0.000) 1.067 3.649 ( 0.000 -3.133 0.000) 3.133 3.665 ( 0.000 0.354 0.000) 0.354 3.668 ( 0.000 0.345 0.000) 0.345 3.721 ( 0.000 -3.445 0.000) 3.445 3.779 ( 0.000 -2.661 0.000) 2.661 3.805 ( 0.000 -2.561 0.000) 2.561 3.882 ( 0.000 1.903 0.000) 1.903 3.896 ( 0.000 1.725 0.000) 1.725 3.923 ( 0.000 4.280 0.000) 4.280 4.007 ( 0.000 4.207 0.000) 4.207 4.250 ( 0.000 -0.297 0.000) 0.297 4.286 ( 0.000 -1.600 0.000) 1.600 4.308 ( 0.000 -1.654 0.000) 1.654 4.338 ( 0.000 -0.104 0.000) 0.104 4.537 ( 0.000 0.167 0.000) 0.167 4.605 ( 0.000 0.670 0.000) 0.670 4.768 ( 0.000 -0.253 0.000) 0.253 4.839 ( 0.000 -0.902 0.000) 0.902 5.612 ( 0.000 -3.677 0.000) 3.677 5.634 ( 0.000 -3.928 0.000) 3.928 5.660 ( 0.000 -4.138 0.000) 4.138 5.670 ( 0.000 -4.032 0.000) 4.032 ======================= Grid point 6 (5/54) ======================= q-point: ( 0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 6.257 6.999 0.000) 9.388 0.399 ( 6.892 13.352 0.000) 15.026 0.579 ( 8.163 19.879 0.000) 21.490 0.590 ( -7.791 2.791 0.000) 8.276 0.685 ( -5.776 6.520 0.000) 8.711 0.827 ( -3.258 8.245 0.000) 8.866 0.833 ( 1.350 2.909 0.000) 3.207 0.879 ( 0.377 -2.085 0.000) 2.119 0.981 ( 1.605 -0.808 0.000) 1.797 1.055 ( -0.471 -0.428 0.000) 0.636 1.071 ( 2.339 0.076 0.000) 2.340 1.103 ( 1.738 -1.550 0.000) 2.329 1.148 ( 0.907 0.016 0.000) 0.907 1.239 ( -1.197 -0.320 0.000) 1.239 1.255 ( 0.660 0.653 0.000) 0.928 1.272 ( -0.321 -2.551 0.000) 2.571 1.337 ( -0.921 0.897 0.000) 1.286 1.341 ( -2.750 5.303 0.000) 5.974 1.370 ( -0.407 -0.401 0.000) 0.572 1.386 ( -1.115 -1.785 0.000) 2.105 1.558 ( -0.530 0.870 0.000) 1.018 1.611 ( -2.923 0.417 0.000) 2.953 1.665 ( 2.228 -3.017 0.000) 3.751 1.706 ( 4.671 -2.233 0.000) 5.177 1.791 ( 0.652 -2.881 0.000) 2.954 1.823 ( 2.306 -3.262 0.000) 3.995 1.869 ( 2.056 -1.107 0.000) 2.335 1.871 ( 0.428 -3.274 0.000) 3.302 1.937 ( -0.708 -2.065 0.000) 2.183 1.947 ( -0.310 4.906 0.000) 4.916 1.977 ( 0.805 3.329 0.000) 3.425 2.022 ( 2.072 2.395 0.000) 3.167 2.060 ( -2.742 -1.577 0.000) 3.163 2.127 ( -2.338 1.098 0.000) 2.583 2.160 ( 1.528 2.355 0.000) 2.808 2.195 ( 1.493 0.672 0.000) 1.638 2.242 ( -1.489 2.272 0.000) 2.716 2.279 ( -2.132 0.596 0.000) 2.214 2.292 ( 2.676 8.176 0.000) 8.603 2.494 ( 2.011 0.549 0.000) 2.085 2.496 ( -6.935 5.327 0.000) 8.745 2.579 ( -3.861 3.523 0.000) 5.227 2.653 ( 1.351 -3.214 0.000) 3.487 2.692 ( -0.160 0.956 0.000) 0.969 2.738 ( 0.037 -1.081 0.000) 1.081 2.767 ( -0.967 1.068 0.000) 1.441 2.976 ( 1.043 2.706 0.000) 2.900 3.020 ( -0.829 1.403 0.000) 1.630 3.441 ( 0.199 1.311 0.000) 1.326 3.451 ( -0.315 1.227 0.000) 1.266 3.654 ( 0.499 -2.811 0.000) 2.855 3.665 ( -0.048 0.211 0.000) 0.216 3.669 ( 0.190 0.091 0.000) 0.211 3.703 ( -1.423 -2.943 0.000) 3.268 3.788 ( 0.621 -2.867 0.000) 2.933 3.803 ( -0.189 -2.636 0.000) 2.643 3.885 ( 0.226 1.774 0.000) 1.788 3.893 ( -0.212 1.721 0.000) 1.734 3.926 ( 0.242 4.458 0.000) 4.464 3.951 ( -2.198 6.385 0.000) 6.753 4.289 ( 0.336 -1.616 0.000) 1.650 4.304 ( -0.329 -1.652 0.000) 1.684 4.328 ( 3.122 -3.488 0.000) 4.682 4.344 ( 0.538 -0.447 0.000) 0.699 4.546 ( 1.002 0.097 0.000) 1.007 4.599 ( -0.983 -0.197 0.000) 1.002 4.779 ( 1.153 -0.368 0.000) 1.211 4.829 ( -1.014 -0.812 0.000) 1.299 5.618 ( 0.685 -3.773 0.000) 3.835 5.651 ( -0.794 -4.028 0.000) 4.106 5.662 ( 1.497 -5.412 0.000) 5.615 5.674 ( 0.251 -4.261 0.000) 4.268 ======================= Grid point 7 (6/54) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -9.469 2.375 0.000) 9.762 0.424 ( 9.469 2.375 0.000) 9.762 0.547 ( -8.389 9.014 0.000) 12.314 0.547 ( 8.389 9.014 0.000) 12.314 0.730 ( -7.226 14.459 0.000) 16.164 0.730 ( 7.226 14.459 0.000) 16.164 0.864 ( -1.684 0.621 0.000) 1.795 0.864 ( 1.684 0.621 0.000) 1.795 1.019 ( -2.410 -0.255 0.000) 2.424 1.019 ( 2.410 -0.255 0.000) 2.424 1.118 ( -2.049 -0.914 0.000) 2.244 1.118 ( 2.049 -0.914 0.000) 2.244 1.188 ( -4.059 -1.839 0.000) 4.456 1.188 ( 4.059 -1.839 0.000) 4.456 1.265 ( -0.477 -0.351 0.000) 0.592 1.265 ( 0.477 -0.351 0.000) 0.592 1.322 ( -0.562 3.379 0.000) 3.425 1.322 ( 0.562 3.379 0.000) 3.425 1.368 ( -0.517 -1.543 0.000) 1.627 1.368 ( 0.517 -1.543 0.000) 1.627 1.566 ( -1.544 0.484 0.000) 1.618 1.566 ( 1.544 0.484 0.000) 1.618 1.707 ( -1.992 -2.677 0.000) 3.337 1.707 ( 1.992 -2.677 0.000) 3.337 1.833 ( -1.417 -3.182 0.000) 3.483 1.833 ( 1.417 -3.182 0.000) 3.483 1.887 ( -0.631 -1.251 0.000) 1.401 1.887 ( 0.631 -1.251 0.000) 1.401 1.936 ( -0.782 1.930 0.000) 2.082 1.936 ( 0.782 1.930 0.000) 2.082 2.006 ( -2.565 -0.422 0.000) 2.600 2.006 ( 2.565 -0.422 0.000) 2.600 2.072 ( -3.174 1.916 0.000) 3.707 2.072 ( 3.174 1.916 0.000) 3.707 2.199 ( -2.526 2.296 0.000) 3.414 2.199 ( 2.526 2.296 0.000) 3.414 2.235 ( -2.468 0.760 0.000) 2.583 2.235 ( 2.468 0.760 0.000) 2.583 2.372 ( -5.716 8.712 0.000) 10.420 2.372 ( 5.716 8.712 0.000) 10.420 2.534 ( -2.174 0.263 0.000) 2.190 2.534 ( 2.174 0.263 0.000) 2.190 2.680 ( -1.292 -1.521 0.000) 1.996 2.680 ( 1.292 -1.521 0.000) 1.996 2.747 ( -0.989 0.429 0.000) 1.078 2.747 ( 0.989 0.429 0.000) 1.078 2.999 ( -1.305 2.054 0.000) 2.434 2.999 ( 1.305 2.054 0.000) 2.434 3.446 ( -0.310 1.266 0.000) 1.303 3.446 ( 0.310 1.266 0.000) 1.303 3.663 ( -0.299 -0.800 0.000) 0.854 3.663 ( 0.299 -0.800 0.000) 0.854 3.679 ( -0.985 -1.852 0.000) 2.097 3.679 ( 0.985 -1.852 0.000) 2.097 3.798 ( -0.394 -2.784 0.000) 2.812 3.798 ( 0.394 -2.784 0.000) 2.812 3.889 ( -0.226 1.721 0.000) 1.736 3.889 ( 0.226 1.721 0.000) 1.736 3.931 ( -0.437 5.114 0.000) 5.132 3.931 ( 0.437 5.114 0.000) 5.132 4.297 ( -0.475 -1.639 0.000) 1.707 4.297 ( 0.475 -1.639 0.000) 1.707 4.351 ( -0.025 -1.561 0.000) 1.561 4.351 ( 0.025 -1.561 0.000) 1.561 4.572 ( -1.670 -0.112 0.000) 1.674 4.572 ( 1.670 -0.112 0.000) 1.674 4.805 ( -1.488 -0.603 0.000) 1.606 4.805 ( 1.488 -0.603 0.000) 1.606 5.634 ( -0.976 -3.908 0.000) 4.028 5.634 ( 0.976 -3.908 0.000) 4.028 5.675 ( -0.175 -4.793 0.000) 4.796 5.675 ( 0.175 -4.793 0.000) 4.796 ======================= Grid point 10 (7/54) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 11.415 0.000) 11.415 0.630 ( 0.000 12.614 0.000) 12.614 0.718 ( 0.000 -4.928 0.000) 4.928 0.739 ( 0.000 1.387 0.000) 1.387 0.824 ( 0.000 8.060 0.000) 8.060 0.890 ( 0.000 9.223 0.000) 9.223 0.948 ( 0.000 0.100 0.000) 0.100 0.974 ( 0.000 4.584 0.000) 4.584 1.040 ( 0.000 9.983 0.000) 9.983 1.058 ( 0.000 0.366 0.000) 0.366 1.069 ( 0.000 -3.107 0.000) 3.107 1.088 ( 0.000 13.160 0.000) 13.160 1.164 ( 0.000 2.337 0.000) 2.337 1.177 ( 0.000 -5.352 0.000) 5.352 1.231 ( 0.000 -1.912 0.000) 1.912 1.253 ( 0.000 -0.184 0.000) 0.184 1.336 ( 0.000 -3.907 0.000) 3.907 1.364 ( 0.000 0.874 0.000) 0.874 1.388 ( 0.000 0.543 0.000) 0.543 1.537 ( 0.000 8.473 0.000) 8.473 1.551 ( 0.000 -4.754 0.000) 4.754 1.589 ( 0.000 0.138 0.000) 0.138 1.666 ( 0.000 -7.026 0.000) 7.026 1.669 ( 0.000 -0.424 0.000) 0.424 1.675 ( 0.000 3.004 0.000) 3.004 1.731 ( 0.000 -4.617 0.000) 4.617 1.777 ( 0.000 -3.390 0.000) 3.390 1.788 ( 0.000 -3.948 0.000) 3.948 1.883 ( 0.000 -2.996 0.000) 2.996 2.067 ( 0.000 3.592 0.000) 3.592 2.079 ( 0.000 -0.896 0.000) 0.896 2.100 ( 0.000 5.081 0.000) 5.081 2.121 ( 0.000 10.605 0.000) 10.605 2.142 ( 0.000 4.663 0.000) 4.663 2.185 ( 0.000 -0.126 0.000) 0.126 2.199 ( 0.000 2.472 0.000) 2.472 2.300 ( 0.000 -0.271 0.000) 0.271 2.318 ( 0.000 3.515 0.000) 3.515 2.481 ( 0.000 12.951 0.000) 12.951 2.482 ( 0.000 -0.672 0.000) 0.672 2.502 ( 0.000 -2.114 0.000) 2.114 2.558 ( 0.000 -3.674 0.000) 3.674 2.670 ( 0.000 -4.283 0.000) 4.283 2.717 ( 0.000 2.785 0.000) 2.785 2.795 ( 0.000 5.588 0.000) 5.588 2.807 ( 0.000 1.877 0.000) 1.877 3.031 ( 0.000 3.534 0.000) 3.534 3.063 ( 0.000 2.624 0.000) 2.624 3.466 ( 0.000 0.938 0.000) 0.938 3.482 ( 0.000 1.427 0.000) 1.427 3.588 ( 0.000 -2.518 0.000) 2.518 3.649 ( 0.000 -3.695 0.000) 3.695 3.661 ( 0.000 -1.168 0.000) 1.168 3.666 ( 0.000 -0.941 0.000) 0.941 3.736 ( 0.000 -1.527 0.000) 1.527 3.761 ( 0.000 -1.852 0.000) 1.852 3.908 ( 0.000 0.705 0.000) 0.705 3.918 ( 0.000 0.547 0.000) 0.547 4.018 ( 0.000 5.003 0.000) 5.003 4.097 ( 0.000 4.500 0.000) 4.500 4.244 ( 0.000 -2.501 0.000) 2.501 4.246 ( 0.000 -0.047 0.000) 0.047 4.263 ( 0.000 -2.778 0.000) 2.778 4.335 ( 0.000 -0.232 0.000) 0.232 4.558 ( 0.000 2.359 0.000) 2.359 4.632 ( 0.000 2.329 0.000) 2.329 4.765 ( 0.000 0.133 0.000) 0.133 4.821 ( 0.000 -0.642 0.000) 0.642 5.509 ( 0.000 -6.844 0.000) 6.844 5.524 ( 0.000 -7.298 0.000) 7.298 5.546 ( 0.000 -7.491 0.000) 7.491 5.556 ( 0.000 -7.511 0.000) 7.511 ======================= Grid point 11 (8/54) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.411 9.463 0.000) 9.472 0.600 ( -6.756 -0.742 0.000) 6.796 0.668 ( 3.083 13.026 0.000) 13.386 0.817 ( 3.543 -2.174 0.000) 4.157 0.835 ( -2.232 6.985 0.000) 7.333 0.854 ( -0.725 5.998 0.000) 6.041 0.962 ( 1.437 -0.258 0.000) 1.460 1.009 ( 2.464 11.155 0.000) 11.424 1.053 ( 0.514 -3.519 0.000) 3.556 1.057 ( 0.447 6.283 0.000) 6.299 1.074 ( 1.202 1.649 0.000) 2.041 1.089 ( 0.219 12.421 0.000) 12.423 1.168 ( -0.305 0.861 0.000) 0.913 1.191 ( 1.761 -3.237 0.000) 3.685 1.208 ( -2.277 -1.790 0.000) 2.896 1.256 ( -0.168 -0.366 0.000) 0.402 1.328 ( -0.302 -3.509 0.000) 3.522 1.358 ( 0.144 0.613 0.000) 0.630 1.377 ( -1.372 0.474 0.000) 1.452 1.467 ( -4.554 5.362 0.000) 7.035 1.570 ( -1.427 0.025 0.000) 1.427 1.581 ( -2.580 -3.842 0.000) 4.628 1.614 ( 2.495 -1.904 0.000) 3.139 1.691 ( -0.875 -2.272 0.000) 2.435 1.726 ( 2.230 -2.049 0.000) 3.028 1.751 ( 3.206 -3.797 0.000) 4.970 1.799 ( 1.393 -3.088 0.000) 3.388 1.835 ( 4.600 -2.197 0.000) 5.098 1.874 ( -1.062 -2.940 0.000) 3.126 2.019 ( -4.540 -0.733 0.000) 4.599 2.079 ( 1.258 2.988 0.000) 3.242 2.118 ( 0.371 6.935 0.000) 6.945 2.122 ( 0.083 10.685 0.000) 10.685 2.139 ( -0.695 3.149 0.000) 3.224 2.202 ( 1.855 0.088 0.000) 1.857 2.210 ( 1.188 2.222 0.000) 2.520 2.284 ( -1.672 -0.099 0.000) 1.675 2.291 ( -2.432 2.558 0.000) 3.530 2.474 ( 0.218 5.978 0.000) 5.982 2.499 ( -0.430 -1.286 0.000) 1.356 2.521 ( 3.117 4.320 0.000) 5.327 2.585 ( 2.535 -1.828 0.000) 3.125 2.650 ( -2.280 -3.005 0.000) 3.772 2.700 ( -2.493 4.524 0.000) 5.166 2.773 ( -0.915 4.556 0.000) 4.647 2.799 ( -0.901 2.029 0.000) 2.220 3.037 ( 0.579 3.375 0.000) 3.424 3.060 ( -0.389 2.738 0.000) 2.766 3.469 ( 0.250 1.091 0.000) 1.119 3.479 ( -0.231 1.442 0.000) 1.460 3.594 ( 0.632 -2.665 0.000) 2.739 3.634 ( -1.249 -3.220 0.000) 3.454 3.665 ( 0.164 -1.285 0.000) 1.296 3.666 ( 0.036 -0.972 0.000) 0.973 3.742 ( 0.464 -1.727 0.000) 1.788 3.758 ( -0.290 -1.866 0.000) 1.889 3.909 ( 0.126 0.663 0.000) 0.675 3.916 ( -0.188 0.572 0.000) 0.602 4.024 ( 0.589 5.142 0.000) 5.176 4.068 ( -2.023 5.418 0.000) 5.784 4.246 ( 0.259 -2.580 0.000) 2.593 4.259 ( -0.261 -2.838 0.000) 2.850 4.284 ( 2.648 -1.231 0.000) 2.920 4.333 ( -0.264 -0.595 0.000) 0.651 4.567 ( 0.957 2.369 0.000) 2.555 4.619 ( -1.280 2.290 0.000) 2.623 4.774 ( 0.917 0.032 0.000) 0.917 4.814 ( -0.793 -0.524 0.000) 0.950 5.513 ( 0.479 -6.979 0.000) 6.995 5.536 ( 0.988 -7.678 0.000) 7.741 5.538 ( -0.650 -7.404 0.000) 7.432 5.557 ( -0.076 -7.639 0.000) 7.639 ======================= Grid point 12 (9/54) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -4.970 4.109 0.000) 6.449 0.485 ( 4.970 4.109 0.000) 6.449 0.749 ( -5.148 10.453 0.000) 11.652 0.749 ( 5.148 10.453 0.000) 11.652 0.857 ( -0.765 0.060 0.000) 0.767 0.857 ( 0.765 0.060 0.000) 0.767 0.998 ( -2.280 -0.536 0.000) 2.342 0.998 ( 2.280 -0.536 0.000) 2.342 1.070 ( -1.241 13.850 0.000) 13.905 1.070 ( 1.241 13.850 0.000) 13.905 1.097 ( -0.976 0.766 0.000) 1.241 1.097 ( 0.976 0.766 0.000) 1.241 1.166 ( -1.249 -0.594 0.000) 1.383 1.166 ( 1.249 -0.594 0.000) 1.383 1.232 ( -2.287 -1.595 0.000) 2.788 1.232 ( 2.287 -1.595 0.000) 2.788 1.342 ( -1.665 -1.291 0.000) 2.107 1.342 ( 1.665 -1.291 0.000) 2.107 1.391 ( -3.147 2.731 0.000) 4.167 1.391 ( 3.147 2.731 0.000) 4.167 1.554 ( -0.053 -1.425 0.000) 1.426 1.554 ( 0.053 -1.425 0.000) 1.426 1.660 ( -2.144 -3.126 0.000) 3.791 1.660 ( 2.144 -3.126 0.000) 3.791 1.765 ( -1.120 -3.148 0.000) 3.341 1.765 ( 1.120 -3.148 0.000) 3.341 1.842 ( -2.422 -2.648 0.000) 3.589 1.842 ( 2.422 -2.648 0.000) 3.589 1.927 ( -5.232 -1.303 0.000) 5.392 1.927 ( 5.232 -1.303 0.000) 5.392 2.108 ( -1.600 1.553 0.000) 2.230 2.108 ( 1.600 1.553 0.000) 2.230 2.124 ( -0.246 10.648 0.000) 10.650 2.124 ( 0.246 10.648 0.000) 10.650 2.236 ( -0.001 0.616 0.000) 0.616 2.236 ( 0.001 0.616 0.000) 0.616 2.251 ( -0.040 1.390 0.000) 1.390 2.251 ( 0.040 1.390 0.000) 1.390 2.486 ( -0.869 1.565 0.000) 1.790 2.486 ( 0.869 1.565 0.000) 1.790 2.588 ( -4.001 2.896 0.000) 4.939 2.588 ( 4.001 2.896 0.000) 4.939 2.640 ( -3.324 1.573 0.000) 3.677 2.640 ( 3.324 1.573 0.000) 3.677 2.779 ( -1.050 2.552 0.000) 2.759 2.779 ( 1.050 2.552 0.000) 2.759 3.049 ( -0.680 3.036 0.000) 3.112 3.049 ( 0.680 3.036 0.000) 3.112 3.474 ( -0.322 1.344 0.000) 1.382 3.474 ( 0.322 1.344 0.000) 1.382 3.611 ( -1.169 -2.949 0.000) 3.172 3.611 ( 1.169 -2.949 0.000) 3.172 3.666 ( -0.002 -1.079 0.000) 1.079 3.666 ( 0.002 -1.079 0.000) 1.079 3.751 ( -0.478 -1.867 0.000) 1.927 3.751 ( 0.478 -1.867 0.000) 1.927 3.912 ( -0.203 0.613 0.000) 0.646 3.912 ( 0.203 0.613 0.000) 0.646 4.039 ( -1.142 5.477 0.000) 5.594 4.039 ( 1.142 5.477 0.000) 5.594 4.252 ( -0.402 -2.738 0.000) 2.767 4.252 ( 0.402 -2.738 0.000) 2.767 4.320 ( -1.257 -1.313 0.000) 1.818 4.320 ( 1.257 -1.313 0.000) 1.818 4.591 ( -1.586 2.333 0.000) 2.821 4.591 ( 1.586 2.333 0.000) 2.821 4.795 ( -1.178 -0.243 0.000) 1.203 4.795 ( 1.178 -0.243 0.000) 1.203 5.525 ( -0.779 -7.221 0.000) 7.263 5.525 ( 0.779 -7.221 0.000) 7.263 5.551 ( -0.586 -7.827 0.000) 7.849 5.551 ( 0.586 -7.827 0.000) 7.849 ======================= Grid point 15 (10/54) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 -5.594 0.000) 5.594 0.653 ( 0.000 9.994 0.000) 9.994 0.738 ( 0.000 -1.644 0.000) 1.644 0.859 ( 0.000 6.283 0.000) 6.283 0.888 ( 0.000 -1.183 0.000) 1.183 0.950 ( 0.000 -0.665 0.000) 0.665 0.969 ( 0.000 -6.184 0.000) 6.184 1.025 ( 0.000 9.019 0.000) 9.019 1.041 ( 0.000 -2.091 0.000) 2.091 1.044 ( 0.000 3.606 0.000) 3.606 1.140 ( 0.000 3.895 0.000) 3.895 1.195 ( 0.000 -1.629 0.000) 1.629 1.211 ( 0.000 3.107 0.000) 3.107 1.221 ( 0.000 0.225 0.000) 0.225 1.256 ( 0.000 -3.978 0.000) 3.978 1.331 ( 0.000 4.944 0.000) 4.944 1.357 ( 0.000 9.036 0.000) 9.036 1.377 ( 0.000 0.686 0.000) 0.686 1.414 ( 0.000 8.465 0.000) 8.465 1.447 ( 0.000 -4.690 0.000) 4.690 1.540 ( 0.000 -4.908 0.000) 4.908 1.585 ( 0.000 -0.559 0.000) 0.559 1.624 ( 0.000 -1.167 0.000) 1.167 1.651 ( 0.000 -2.448 0.000) 2.448 1.654 ( 0.000 -4.258 0.000) 4.258 1.699 ( 0.000 5.210 0.000) 5.210 1.730 ( 0.000 -1.838 0.000) 1.838 1.777 ( 0.000 2.758 0.000) 2.758 1.846 ( 0.000 -0.693 0.000) 0.693 2.037 ( 0.000 -3.539 0.000) 3.539 2.083 ( 0.000 -1.899 0.000) 1.899 2.126 ( 0.000 2.311 0.000) 2.311 2.195 ( 0.000 1.388 0.000) 1.388 2.222 ( 0.000 -0.193 0.000) 0.193 2.272 ( 0.000 -0.825 0.000) 0.825 2.361 ( 0.000 12.011 0.000) 12.011 2.365 ( 0.000 11.553 0.000) 11.553 2.384 ( 0.000 3.207 0.000) 3.207 2.416 ( 0.000 -4.865 0.000) 4.865 2.469 ( 0.000 -1.429 0.000) 1.429 2.529 ( 0.000 -0.171 0.000) 0.171 2.570 ( 0.000 -5.832 0.000) 5.832 2.731 ( 0.000 10.368 0.000) 10.368 2.764 ( 0.000 1.736 0.000) 1.736 2.859 ( 0.000 5.084 0.000) 5.084 2.942 ( 0.000 9.546 0.000) 9.546 3.099 ( 0.000 3.435 0.000) 3.435 3.130 ( 0.000 4.163 0.000) 4.163 3.449 ( 0.000 -2.539 0.000) 2.539 3.495 ( 0.000 -0.826 0.000) 0.826 3.578 ( 0.000 1.389 0.000) 1.389 3.593 ( 0.000 -1.355 0.000) 1.355 3.618 ( 0.000 -3.119 0.000) 3.119 3.625 ( 0.000 -3.242 0.000) 3.242 3.712 ( 0.000 -1.385 0.000) 1.385 3.731 ( 0.000 -1.468 0.000) 1.468 3.914 ( 0.000 0.200 0.000) 0.200 3.920 ( 0.000 -0.097 0.000) 0.097 4.083 ( 0.000 0.284 0.000) 0.284 4.142 ( 0.000 -1.578 0.000) 1.578 4.215 ( 0.000 0.824 0.000) 0.824 4.232 ( 0.000 1.135 0.000) 1.135 4.251 ( 0.000 0.624 0.000) 0.624 4.331 ( 0.000 -0.172 0.000) 0.172 4.636 ( 0.000 5.744 0.000) 5.744 4.701 ( 0.000 4.864 0.000) 4.864 4.782 ( 0.000 1.872 0.000) 1.872 4.825 ( 0.000 1.296 0.000) 1.296 5.353 ( 0.000 -9.012 0.000) 9.012 5.358 ( 0.000 -9.525 0.000) 9.525 5.378 ( 0.000 -9.544 0.000) 9.544 5.385 ( 0.000 -9.958 0.000) 9.958 ======================= Grid point 16 (11/54) ======================= q-point: ( 0.25 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -0.475 -1.741 0.000) 1.804 0.619 ( -2.910 8.839 0.000) 9.306 0.760 ( 2.491 -2.170 0.000) 3.303 0.870 ( 1.161 4.513 0.000) 4.660 0.875 ( -1.655 -1.151 0.000) 2.016 0.936 ( -1.429 0.251 0.000) 1.451 0.959 ( -0.897 -5.344 0.000) 5.418 0.987 ( -1.811 1.632 0.000) 2.438 1.062 ( 1.937 1.414 0.000) 2.398 1.092 ( 2.884 4.440 0.000) 5.294 1.154 ( 0.703 4.673 0.000) 4.726 1.168 ( -2.627 -2.330 0.000) 3.512 1.224 ( 0.949 2.916 0.000) 3.067 1.230 ( 0.417 1.069 0.000) 1.148 1.261 ( 1.563 -3.051 0.000) 3.428 1.332 ( 0.486 1.887 0.000) 1.948 1.369 ( 1.071 9.504 0.000) 9.564 1.372 ( -0.565 -0.059 0.000) 0.568 1.400 ( -1.226 10.589 0.000) 10.660 1.482 ( 3.090 -3.580 0.000) 4.729 1.487 ( -4.440 -3.339 0.000) 5.555 1.567 ( -1.226 -0.161 0.000) 1.236 1.610 ( -2.210 -2.725 0.000) 3.508 1.621 ( -2.206 1.746 0.000) 2.814 1.684 ( 1.385 -2.402 0.000) 2.773 1.695 ( 1.724 -3.338 0.000) 3.757 1.777 ( 2.666 0.729 0.000) 2.764 1.805 ( 1.980 0.297 0.000) 2.002 1.857 ( 1.645 0.506 0.000) 1.721 1.994 ( -3.715 -1.972 0.000) 4.206 2.101 ( 1.060 -2.085 0.000) 2.338 2.124 ( -0.282 1.413 0.000) 1.440 2.208 ( 1.223 0.658 0.000) 1.389 2.231 ( 1.005 0.072 0.000) 1.008 2.263 ( -0.883 -0.999 0.000) 1.334 2.327 ( -3.513 0.877 0.000) 3.621 2.362 ( -0.117 12.137 0.000) 12.138 2.362 ( -0.159 11.903 0.000) 11.904 2.468 ( 3.175 -2.915 0.000) 4.310 2.477 ( 0.758 -0.997 0.000) 1.252 2.518 ( -0.923 -0.355 0.000) 0.989 2.558 ( -1.255 -5.470 0.000) 5.612 2.748 ( 1.459 8.408 0.000) 8.534 2.767 ( 0.305 1.959 0.000) 1.983 2.860 ( 0.262 6.483 0.000) 6.489 2.920 ( -2.139 10.174 0.000) 10.396 3.104 ( 0.509 3.516 0.000) 3.553 3.126 ( -0.412 4.034 0.000) 4.055 3.457 ( 0.763 -2.396 0.000) 2.514 3.489 ( -0.601 -1.173 0.000) 1.318 3.577 ( -0.013 1.072 0.000) 1.072 3.587 ( -0.516 -0.856 0.000) 1.000 3.621 ( 0.224 -3.111 0.000) 3.119 3.625 ( 0.002 -3.188 0.000) 3.188 3.715 ( 0.287 -1.414 0.000) 1.443 3.728 ( -0.270 -1.467 0.000) 1.492 3.915 ( 0.068 0.163 0.000) 0.177 3.919 ( -0.120 -0.044 0.000) 0.127 4.090 ( 0.759 0.235 0.000) 0.795 4.130 ( -1.084 -0.743 0.000) 1.315 4.216 ( 0.052 0.774 0.000) 0.775 4.223 ( -0.446 0.778 0.000) 0.897 4.274 ( 1.768 0.152 0.000) 1.775 4.324 ( -0.694 -0.272 0.000) 0.746 4.644 ( 0.869 5.652 0.000) 5.718 4.690 ( -1.107 5.015 0.000) 5.136 4.789 ( 0.725 1.794 0.000) 1.935 4.819 ( -0.587 1.378 0.000) 1.498 5.354 ( 0.238 -9.174 0.000) 9.177 5.366 ( 0.665 -9.617 0.000) 9.640 5.372 ( -0.528 -9.529 0.000) 9.544 5.385 ( -0.152 -9.912 0.000) 9.913 ======================= Grid point 17 (12/54) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -1.194 4.779 0.000) 4.926 0.577 ( 1.194 4.779 0.000) 4.926 0.822 ( -3.784 -2.237 0.000) 4.396 0.822 ( 3.784 -2.237 0.000) 4.396 0.899 ( -1.956 1.882 0.000) 2.714 0.899 ( 1.956 1.882 0.000) 2.714 0.962 ( -0.948 -1.966 0.000) 2.183 0.962 ( 0.948 -1.966 0.000) 2.183 1.105 ( -2.436 0.414 0.000) 2.471 1.105 ( 2.436 0.414 0.000) 2.471 1.144 ( -1.330 3.068 0.000) 3.344 1.144 ( 1.330 3.068 0.000) 3.344 1.234 ( -0.079 2.342 0.000) 2.343 1.234 ( 0.079 2.342 0.000) 2.343 1.311 ( -3.145 -1.560 0.000) 3.511 1.311 ( 3.145 -1.560 0.000) 3.511 1.385 ( -0.556 11.497 0.000) 11.510 1.385 ( 0.556 11.497 0.000) 11.510 1.402 ( -4.244 -1.600 0.000) 4.536 1.402 ( 4.244 -1.600 0.000) 4.536 1.539 ( -2.559 -0.365 0.000) 2.585 1.539 ( 2.559 -0.365 0.000) 2.585 1.587 ( -0.568 -1.415 0.000) 1.525 1.587 ( 0.568 -1.415 0.000) 1.525 1.707 ( -0.468 -3.480 0.000) 3.511 1.707 ( 0.468 -3.480 0.000) 3.511 1.812 ( -1.017 0.090 0.000) 1.021 1.812 ( 1.017 0.090 0.000) 1.021 1.918 ( -4.305 -0.202 0.000) 4.309 1.918 ( 4.305 -0.202 0.000) 4.309 2.116 ( -0.588 -0.569 0.000) 0.818 2.116 ( 0.588 -0.569 0.000) 0.818 2.234 ( -1.378 -0.394 0.000) 1.433 2.234 ( 1.378 -0.394 0.000) 1.433 2.270 ( -2.424 0.344 0.000) 2.448 2.270 ( 2.424 0.344 0.000) 2.448 2.361 ( -0.015 12.235 0.000) 12.235 2.361 ( 0.015 12.235 0.000) 12.235 2.493 ( -0.875 -0.131 0.000) 0.885 2.493 ( 0.875 -0.131 0.000) 0.885 2.525 ( -2.189 -4.577 0.000) 5.073 2.525 ( 2.189 -4.577 0.000) 5.073 2.768 ( -0.472 3.856 0.000) 3.884 2.768 ( 0.472 3.856 0.000) 3.884 2.878 ( -1.885 9.834 0.000) 10.013 2.878 ( 1.885 9.834 0.000) 10.013 3.116 ( -0.655 3.751 0.000) 3.808 3.116 ( 0.655 3.751 0.000) 3.808 3.474 ( -0.998 -1.899 0.000) 2.145 3.474 ( 0.998 -1.899 0.000) 2.145 3.579 ( -0.251 0.214 0.000) 0.330 3.579 ( 0.251 0.214 0.000) 0.330 3.624 ( -0.099 -3.123 0.000) 3.125 3.624 ( 0.099 -3.123 0.000) 3.125 3.722 ( -0.391 -1.454 0.000) 1.506 3.722 ( 0.391 -1.454 0.000) 1.506 3.916 ( -0.127 0.067 0.000) 0.144 3.916 ( 0.127 0.067 0.000) 0.144 4.109 ( -1.166 0.013 0.000) 1.166 4.109 ( 1.166 0.013 0.000) 1.166 4.218 ( -0.182 0.670 0.000) 0.695 4.218 ( 0.182 0.670 0.000) 0.695 4.305 ( -1.419 -0.314 0.000) 1.453 4.305 ( 1.419 -0.314 0.000) 1.453 4.666 ( -1.357 5.367 0.000) 5.536 4.666 ( 1.357 5.367 0.000) 5.536 4.805 ( -0.889 1.583 0.000) 1.816 4.805 ( 0.889 1.583 0.000) 1.816 5.362 ( -0.545 -9.378 0.000) 9.394 5.362 ( 0.545 -9.378 0.000) 9.394 5.378 ( -0.545 -9.830 0.000) 9.845 5.378 ( 0.545 -9.830 0.000) 9.845 ======================= Grid point 20 (13/54) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 -0.790 0.000) 0.790 0.670 ( 0.000 -5.295 0.000) 5.295 0.792 ( 0.000 2.268 0.000) 2.268 0.828 ( 0.000 -3.366 0.000) 3.366 0.880 ( 0.000 -0.649 0.000) 0.649 0.943 ( 0.000 -0.913 0.000) 0.913 0.946 ( 0.000 3.495 0.000) 3.495 0.999 ( 0.000 -1.631 0.000) 1.631 1.078 ( 0.000 2.667 0.000) 2.667 1.161 ( 0.000 0.846 0.000) 0.846 1.189 ( 0.000 -1.903 0.000) 1.903 1.199 ( 0.000 -2.094 0.000) 2.094 1.242 ( 0.000 8.463 0.000) 8.463 1.260 ( 0.000 -1.756 0.000) 1.756 1.265 ( 0.000 5.949 0.000) 5.949 1.298 ( 0.000 0.404 0.000) 0.404 1.351 ( 0.000 -6.707 0.000) 6.707 1.387 ( 0.000 -0.652 0.000) 0.652 1.396 ( 0.000 1.207 0.000) 1.207 1.489 ( 0.000 -3.963 0.000) 3.963 1.578 ( 0.000 -2.755 0.000) 2.755 1.579 ( 0.000 2.903 0.000) 2.903 1.590 ( 0.000 0.128 0.000) 0.128 1.591 ( 0.000 -1.514 0.000) 1.514 1.747 ( 0.000 5.056 0.000) 5.056 1.758 ( 0.000 11.439 0.000) 11.439 1.782 ( 0.000 3.178 0.000) 3.178 1.827 ( 0.000 2.051 0.000) 2.051 1.858 ( 0.000 2.573 0.000) 2.573 1.953 ( 0.000 -4.593 0.000) 4.593 2.034 ( 0.000 -3.834 0.000) 3.834 2.146 ( 0.000 -1.091 0.000) 1.091 2.204 ( 0.000 -1.220 0.000) 1.220 2.223 ( 0.000 -3.584 0.000) 3.584 2.231 ( 0.000 1.999 0.000) 1.999 2.321 ( 0.000 -3.910 0.000) 3.910 2.439 ( 0.000 2.403 0.000) 2.403 2.442 ( 0.000 -1.357 0.000) 1.357 2.463 ( 0.000 -4.180 0.000) 4.180 2.502 ( 0.000 -0.233 0.000) 0.233 2.579 ( 0.000 9.464 0.000) 9.464 2.597 ( 0.000 8.921 0.000) 8.921 2.774 ( 0.000 -0.920 0.000) 0.920 2.798 ( 0.000 -0.831 0.000) 0.831 3.055 ( 0.000 11.268 0.000) 11.268 3.147 ( 0.000 10.744 0.000) 10.744 3.162 ( 0.000 2.908 0.000) 2.908 3.218 ( 0.000 4.725 0.000) 4.725 3.398 ( 0.000 -2.019 0.000) 2.019 3.444 ( 0.000 -3.569 0.000) 3.569 3.537 ( 0.000 -5.462 0.000) 5.462 3.538 ( 0.000 -5.736 0.000) 5.736 3.602 ( 0.000 1.567 0.000) 1.567 3.617 ( 0.000 2.271 0.000) 2.271 3.677 ( 0.000 -2.075 0.000) 2.075 3.698 ( 0.000 -1.864 0.000) 1.864 3.926 ( 0.000 1.025 0.000) 1.025 3.929 ( 0.000 1.646 0.000) 1.646 4.036 ( 0.000 -3.782 0.000) 3.782 4.069 ( 0.000 -4.663 0.000) 4.663 4.265 ( 0.000 3.010 0.000) 3.010 4.268 ( 0.000 0.972 0.000) 0.972 4.270 ( 0.000 1.588 0.000) 1.588 4.326 ( 0.000 -0.389 0.000) 0.389 4.777 ( 0.000 8.677 0.000) 8.677 4.820 ( 0.000 7.359 0.000) 7.359 4.849 ( 0.000 5.166 0.000) 5.166 4.881 ( 0.000 4.683 0.000) 4.683 5.166 ( 0.000 -10.030 0.000) 10.030 5.168 ( 0.000 -9.803 0.000) 9.803 5.179 ( 0.000 -10.992 0.000) 10.992 5.187 ( 0.000 -9.846 0.000) 9.846 ======================= Grid point 21 (14/54) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 4.037 0.064 0.000) 4.038 0.695 ( 2.703 -4.724 0.000) 5.442 0.742 ( -4.705 2.707 0.000) 5.428 0.819 ( -1.622 -3.602 0.000) 3.950 0.883 ( 0.341 -0.822 0.000) 0.890 0.922 ( -1.941 1.997 0.000) 2.785 0.927 ( -0.924 -0.805 0.000) 1.226 0.975 ( -2.193 -1.275 0.000) 2.537 1.081 ( 0.430 2.287 0.000) 2.327 1.137 ( -2.257 0.219 0.000) 2.268 1.217 ( 2.721 -1.302 0.000) 3.016 1.225 ( 1.788 0.195 0.000) 1.799 1.247 ( 1.121 4.455 0.000) 4.593 1.264 ( 0.201 -2.363 0.000) 2.372 1.273 ( -0.191 2.451 0.000) 2.458 1.318 ( 2.530 4.638 0.000) 5.283 1.347 ( -3.616 -1.280 0.000) 3.836 1.366 ( 1.284 -3.075 0.000) 3.332 1.420 ( 2.557 -0.832 0.000) 2.689 1.489 ( -1.252 -0.185 0.000) 1.265 1.544 ( -1.901 2.071 0.000) 2.811 1.581 ( -0.919 -0.184 0.000) 0.937 1.586 ( 0.588 -4.141 0.000) 4.182 1.601 ( 0.131 -2.354 0.000) 2.358 1.742 ( -0.205 7.270 0.000) 7.273 1.749 ( -0.675 10.109 0.000) 10.131 1.809 ( 2.134 2.395 0.000) 3.208 1.839 ( 0.914 3.758 0.000) 3.868 1.869 ( 1.055 0.527 0.000) 1.179 1.936 ( -1.649 -3.583 0.000) 3.944 2.051 ( 1.709 -3.598 0.000) 3.984 2.127 ( -1.780 -1.566 0.000) 2.371 2.217 ( 0.739 -2.004 0.000) 2.136 2.225 ( 0.782 -1.929 0.000) 2.082 2.228 ( -0.306 1.303 0.000) 1.338 2.300 ( -2.032 -2.805 0.000) 3.463 2.445 ( 0.530 0.641 0.000) 0.832 2.449 ( 0.625 -1.626 0.000) 1.742 2.463 ( 0.010 -3.286 0.000) 3.286 2.493 ( -0.919 -0.494 0.000) 1.043 2.582 ( 0.241 9.475 0.000) 9.478 2.594 ( -0.318 9.140 0.000) 9.146 2.778 ( 0.441 -0.960 0.000) 1.057 2.795 ( -0.278 -0.936 0.000) 0.977 3.069 ( 1.473 11.342 0.000) 11.438 3.134 ( -1.335 10.957 0.000) 11.038 3.171 ( 0.889 3.189 0.000) 3.311 3.211 ( -0.808 4.477 0.000) 4.550 3.403 ( 0.632 -2.294 0.000) 2.380 3.436 ( -0.776 -3.403 0.000) 3.490 3.537 ( -0.009 -5.471 0.000) 5.471 3.538 ( -0.040 -5.675 0.000) 5.675 3.604 ( 0.232 1.663 0.000) 1.679 3.615 ( -0.227 2.163 0.000) 2.175 3.681 ( 0.323 -2.039 0.000) 2.064 3.695 ( -0.308 -1.890 0.000) 1.915 3.926 ( 0.027 1.122 0.000) 1.122 3.928 ( -0.056 1.560 0.000) 1.561 4.041 ( 0.496 -3.912 0.000) 3.943 4.064 ( -0.502 -4.526 0.000) 4.554 4.264 ( -0.097 1.972 0.000) 1.974 4.265 ( -0.053 2.897 0.000) 2.897 4.284 ( 1.011 0.572 0.000) 1.161 4.320 ( -0.655 -0.299 0.000) 0.720 4.783 ( 0.584 8.512 0.000) 8.532 4.812 ( -0.723 7.577 0.000) 7.611 4.854 ( 0.553 5.080 0.000) 5.110 4.877 ( -0.455 4.734 0.000) 4.756 5.167 ( 0.168 -9.822 0.000) 9.823 5.172 ( 0.337 -10.198 0.000) 10.204 5.177 ( -0.247 -10.594 0.000) 10.597 5.184 ( -0.236 -10.132 0.000) 10.135 ======================= Grid point 22 (15/54) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -5.679 1.931 0.000) 5.998 0.643 ( 5.679 1.931 0.000) 5.998 0.762 ( -4.096 -3.954 0.000) 5.694 0.762 ( 4.096 -3.954 0.000) 5.694 0.894 ( -0.978 0.114 0.000) 0.985 0.894 ( 0.978 0.114 0.000) 0.985 0.935 ( -1.691 -1.155 0.000) 2.048 0.935 ( 1.691 -1.155 0.000) 2.048 1.099 ( -1.621 1.362 0.000) 2.118 1.099 ( 1.621 1.362 0.000) 2.118 1.247 ( -1.589 0.636 0.000) 1.711 1.247 ( 1.589 0.636 0.000) 1.711 1.267 ( -0.693 0.005 0.000) 0.693 1.267 ( 0.693 0.005 0.000) 0.693 1.282 ( -3.204 -0.678 0.000) 3.275 1.282 ( 3.204 -0.678 0.000) 3.275 1.372 ( -1.814 2.285 0.000) 2.918 1.372 ( 1.814 2.285 0.000) 2.918 1.451 ( -1.860 0.365 0.000) 1.895 1.451 ( 1.860 0.365 0.000) 1.895 1.549 ( -2.023 -0.023 0.000) 2.023 1.549 ( 2.023 -0.023 0.000) 2.023 1.598 ( -0.424 -3.558 0.000) 3.583 1.598 ( 0.424 -3.558 0.000) 3.583 1.741 ( -0.142 8.584 0.000) 8.585 1.741 ( 0.142 8.584 0.000) 8.585 1.840 ( -0.988 3.433 0.000) 3.573 1.840 ( 0.988 3.433 0.000) 3.573 1.899 ( -2.147 -1.813 0.000) 2.810 1.899 ( 2.147 -1.813 0.000) 2.810 2.089 ( -2.233 -2.634 0.000) 3.453 2.089 ( 2.233 -2.634 0.000) 3.453 2.222 ( -0.267 -0.619 0.000) 0.674 2.222 ( 0.267 -0.619 0.000) 0.674 2.258 ( -2.308 -1.613 0.000) 2.815 2.258 ( 2.308 -1.613 0.000) 2.815 2.453 ( -0.253 -1.931 0.000) 1.948 2.453 ( 0.253 -1.931 0.000) 1.948 2.473 ( -1.072 -0.997 0.000) 1.464 2.473 ( 1.072 -0.997 0.000) 1.464 2.587 ( -0.374 9.411 0.000) 9.419 2.587 ( 0.374 9.411 0.000) 9.419 2.788 ( -0.532 -1.012 0.000) 1.143 2.788 ( 0.532 -1.012 0.000) 1.143 3.102 ( -1.967 11.289 0.000) 11.459 3.102 ( 1.967 11.289 0.000) 11.459 3.191 ( -1.208 3.848 0.000) 4.033 3.191 ( 1.208 3.848 0.000) 4.033 3.419 ( -0.996 -2.901 0.000) 3.067 3.419 ( 0.996 -2.901 0.000) 3.067 3.537 ( -0.027 -5.548 0.000) 5.548 3.537 ( 0.027 -5.548 0.000) 5.548 3.610 ( -0.324 1.907 0.000) 1.934 3.610 ( 0.324 1.907 0.000) 1.934 3.688 ( -0.445 -1.959 0.000) 2.009 3.688 ( 0.445 -1.959 0.000) 2.009 3.927 ( -0.060 1.346 0.000) 1.347 3.927 ( 0.060 1.346 0.000) 1.347 4.052 ( -0.701 -4.217 0.000) 4.275 4.052 ( 0.701 -4.217 0.000) 4.275 4.264 ( -0.056 2.550 0.000) 2.551 4.264 ( 0.056 2.550 0.000) 2.551 4.304 ( -1.080 0.004 0.000) 1.080 4.304 ( 1.080 0.004 0.000) 1.080 4.797 ( -0.877 8.077 0.000) 8.124 4.797 ( 0.877 8.077 0.000) 8.124 4.866 ( -0.670 4.883 0.000) 4.929 4.866 ( 0.670 4.883 0.000) 4.929 5.171 ( -0.317 -10.002 0.000) 10.007 5.171 ( 0.317 -10.002 0.000) 10.007 5.179 ( -0.377 -10.409 0.000) 10.416 5.179 ( 0.377 -10.409 0.000) 10.416 ======================= Grid point 25 (16/54) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 -5.161 0.000) 5.161 0.558 ( 0.000 5.161 0.000) 5.161 0.787 ( 0.000 -0.392 0.000) 0.392 0.787 ( 0.000 0.392 0.000) 0.392 0.915 ( 0.000 -1.924 0.000) 1.924 0.915 ( 0.000 1.924 0.000) 1.924 0.983 ( 0.000 -0.538 0.000) 0.538 0.983 ( 0.000 0.538 0.000) 0.538 1.165 ( 0.000 -5.535 0.000) 5.535 1.165 ( 0.000 5.535 0.000) 5.535 1.171 ( 0.000 -0.337 0.000) 0.337 1.171 ( 0.000 0.337 0.000) 0.337 1.220 ( 0.000 -5.700 0.000) 5.700 1.220 ( 0.000 5.700 0.000) 5.700 1.333 ( 0.000 -0.286 0.000) 0.286 1.333 ( 0.000 0.286 0.000) 0.286 1.367 ( 0.000 -3.180 0.000) 3.180 1.367 ( 0.000 3.180 0.000) 3.180 1.417 ( 0.000 -1.975 0.000) 1.975 1.417 ( 0.000 1.975 0.000) 1.975 1.570 ( 0.000 -1.436 0.000) 1.436 1.570 ( 0.000 1.436 0.000) 1.436 1.581 ( 0.000 -0.596 0.000) 0.596 1.581 ( 0.000 0.596 0.000) 0.596 1.832 ( 0.000 -1.230 0.000) 1.230 1.832 ( 0.000 1.230 0.000) 1.230 1.846 ( 0.000 -0.302 0.000) 0.302 1.846 ( 0.000 0.302 0.000) 0.302 1.930 ( 0.000 -5.300 0.000) 5.300 1.930 ( 0.000 5.300 0.000) 5.300 2.025 ( 0.000 -10.385 0.000) 10.385 2.025 ( 0.000 10.385 0.000) 10.385 2.190 ( 0.000 -0.013 0.000) 0.013 2.190 ( 0.000 0.013 0.000) 0.013 2.268 ( 0.000 -1.964 0.000) 1.964 2.268 ( 0.000 1.964 0.000) 1.964 2.425 ( 0.000 -0.029 0.000) 0.029 2.425 ( 0.000 0.029 0.000) 0.029 2.478 ( 0.000 -1.696 0.000) 1.696 2.478 ( 0.000 1.696 0.000) 1.696 2.719 ( 0.000 -4.904 0.000) 4.904 2.719 ( 0.000 4.904 0.000) 4.904 2.739 ( 0.000 -5.205 0.000) 5.205 2.739 ( 0.000 5.205 0.000) 5.205 3.190 ( 0.000 -1.471 0.000) 1.471 3.190 ( 0.000 1.471 0.000) 1.471 3.286 ( 0.000 -0.146 0.000) 0.146 3.286 ( 0.000 0.146 0.000) 0.146 3.419 ( 0.000 -5.105 0.000) 5.105 3.419 ( 0.000 5.105 0.000) 5.105 3.420 ( 0.000 -4.270 0.000) 4.270 3.420 ( 0.000 4.270 0.000) 4.270 3.638 ( 0.000 -1.987 0.000) 1.987 3.638 ( 0.000 1.987 0.000) 1.987 3.660 ( 0.000 -2.097 0.000) 2.097 3.660 ( 0.000 2.097 0.000) 2.097 3.966 ( 0.000 -3.038 0.000) 3.038 3.966 ( 0.000 3.038 0.000) 3.038 3.983 ( 0.000 -3.838 0.000) 3.838 3.983 ( 0.000 3.838 0.000) 3.838 4.282 ( 0.000 -0.251 0.000) 0.251 4.282 ( 0.000 0.251 0.000) 0.251 4.310 ( 0.000 -1.476 0.000) 1.476 4.310 ( 0.000 1.476 0.000) 1.476 4.962 ( 0.000 -8.855 0.000) 8.855 4.962 ( 0.000 8.855 0.000) 8.855 4.976 ( 0.000 -0.927 0.000) 0.927 4.976 ( 0.000 0.927 0.000) 0.927 4.988 ( 0.000 -0.229 0.000) 0.229 4.988 ( 0.000 0.229 0.000) 0.229 5.013 ( 0.000 -6.421 0.000) 6.421 5.013 ( 0.000 6.421 0.000) 6.421 ======================= Grid point 27 (17/54) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 3.902 -4.501 0.000) 5.957 0.596 ( 3.902 4.501 0.000) 5.957 0.764 ( -2.849 -1.554 0.000) 3.245 0.764 ( -2.849 1.554 0.000) 3.245 0.905 ( -0.509 -1.488 0.000) 1.573 0.905 ( -0.509 1.488 0.000) 1.573 0.952 ( -2.534 -1.211 0.000) 2.808 0.952 ( -2.534 1.211 0.000) 2.808 1.164 ( -0.062 -5.688 0.000) 5.688 1.164 ( -0.062 5.688 0.000) 5.688 1.185 ( -0.450 -3.361 0.000) 3.391 1.185 ( -0.450 3.361 0.000) 3.391 1.220 ( 1.840 -2.460 0.000) 3.073 1.220 ( 1.840 2.460 0.000) 3.073 1.307 ( -2.016 -1.654 0.000) 2.608 1.307 ( -2.016 1.654 0.000) 2.608 1.407 ( 3.534 -2.259 0.000) 4.194 1.407 ( 3.534 2.259 0.000) 4.194 1.446 ( 2.077 -5.438 0.000) 5.821 1.446 ( 2.077 5.438 0.000) 5.821 1.556 ( -1.456 -1.762 0.000) 2.286 1.556 ( -1.456 1.762 0.000) 2.286 1.561 ( -1.859 -1.415 0.000) 2.336 1.561 ( -1.859 1.415 0.000) 2.336 1.838 ( 0.427 -2.537 0.000) 2.573 1.838 ( 0.427 2.537 0.000) 2.573 1.845 ( -0.131 -2.090 0.000) 2.094 1.845 ( -0.131 2.090 0.000) 2.094 1.946 ( 1.708 -6.482 0.000) 6.703 1.946 ( 1.708 6.482 0.000) 6.703 2.016 ( -1.113 -9.601 0.000) 9.665 2.016 ( -1.113 9.601 0.000) 9.665 2.199 ( 1.021 -0.814 0.000) 1.306 2.199 ( 1.021 0.814 0.000) 1.306 2.256 ( -1.294 -1.684 0.000) 2.123 2.256 ( -1.294 1.684 0.000) 2.123 2.432 ( 0.704 -0.507 0.000) 0.868 2.432 ( 0.704 0.507 0.000) 0.868 2.469 ( -0.915 -1.472 0.000) 1.733 2.469 ( -0.915 1.472 0.000) 1.733 2.723 ( 0.332 -4.969 0.000) 4.980 2.723 ( 0.332 4.969 0.000) 4.980 2.737 ( -0.275 -5.187 0.000) 5.194 2.737 ( -0.275 5.187 0.000) 5.194 3.205 ( 1.510 -1.241 0.000) 1.954 3.205 ( 1.510 1.241 0.000) 1.954 3.273 ( -1.389 -0.419 0.000) 1.451 3.273 ( -1.389 0.419 0.000) 1.451 3.419 ( 0.006 -5.012 0.000) 5.012 3.419 ( 0.006 5.012 0.000) 5.012 3.420 ( -0.038 -4.432 0.000) 4.432 3.420 ( -0.038 4.432 0.000) 4.432 3.641 ( 0.347 -2.006 0.000) 2.036 3.641 ( 0.347 2.006 0.000) 2.036 3.657 ( -0.328 -2.084 0.000) 2.110 3.657 ( -0.328 2.084 0.000) 2.110 3.968 ( 0.250 -3.160 0.000) 3.170 3.968 ( 0.250 3.160 0.000) 3.170 3.980 ( -0.265 -3.724 0.000) 3.734 3.980 ( -0.265 3.724 0.000) 3.734 4.287 ( 0.465 -0.433 0.000) 0.636 4.287 ( 0.465 0.433 0.000) 0.636 4.306 ( -0.370 -1.309 0.000) 1.361 4.306 ( -0.370 1.309 0.000) 1.361 4.964 ( 0.237 -8.539 0.000) 8.542 4.964 ( 0.237 8.539 0.000) 8.543 4.975 ( -0.173 -4.661 0.000) 4.664 4.975 ( -0.173 4.661 0.000) 4.664 4.991 ( 0.316 -3.582 0.000) 3.595 4.991 ( 0.316 3.582 0.000) 3.595 5.009 ( -0.416 -6.313 0.000) 6.327 5.009 ( -0.416 6.313 0.000) 6.327 ======================= Grid point 29 (18/54) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -5.230 -3.195 0.000) 6.128 0.685 ( 5.230 -3.195 0.000) 6.128 0.685 ( -5.230 3.195 0.000) 6.128 0.685 ( 5.230 3.195 0.000) 6.128 0.913 ( -1.431 -1.233 0.000) 1.889 0.913 ( 1.431 -1.233 0.000) 1.889 0.913 ( -1.431 1.233 0.000) 1.889 0.913 ( 1.431 1.233 0.000) 1.889 1.168 ( -0.644 -5.224 0.000) 5.264 1.168 ( 0.644 -5.224 0.000) 5.264 1.168 ( -0.644 5.224 0.000) 5.264 1.168 ( 0.644 5.224 0.000) 5.264 1.267 ( -2.461 -0.647 0.000) 2.545 1.267 ( -2.461 0.647 0.000) 2.545 1.267 ( 2.461 -0.647 0.000) 2.545 1.267 ( 2.461 0.647 0.000) 2.545 1.462 ( -1.320 -2.280 0.000) 2.634 1.462 ( 1.320 -2.280 0.000) 2.634 1.462 ( -1.320 2.280 0.000) 2.634 1.462 ( 1.320 2.280 0.000) 2.634 1.534 ( -0.177 -0.979 0.000) 0.995 1.534 ( 0.177 -0.979 0.000) 0.995 1.534 ( -0.177 0.979 0.000) 0.995 1.534 ( 0.177 0.979 0.000) 0.995 1.843 ( -0.106 -3.166 0.000) 3.168 1.843 ( 0.106 -3.166 0.000) 3.168 1.843 ( -0.106 3.166 0.000) 3.168 1.843 ( 0.106 3.166 0.000) 3.168 1.984 ( -2.170 -8.041 0.000) 8.329 1.984 ( 2.170 -8.041 0.000) 8.329 1.984 ( -2.170 8.041 0.000) 8.329 1.984 ( 2.170 8.041 0.000) 8.329 2.226 ( -1.771 -1.185 0.000) 2.131 2.226 ( 1.771 -1.185 0.000) 2.131 2.226 ( -1.771 1.185 0.000) 2.131 2.226 ( 1.771 1.185 0.000) 2.131 2.449 ( -1.130 -1.007 0.000) 1.514 2.449 ( 1.130 -1.007 0.000) 1.514 2.449 ( -1.130 1.007 0.000) 1.514 2.449 ( 1.130 1.007 0.000) 1.514 2.730 ( -0.429 -5.100 0.000) 5.118 2.730 ( 0.429 -5.100 0.000) 5.118 2.730 ( -0.429 5.100 0.000) 5.118 2.730 ( 0.429 5.100 0.000) 5.118 3.240 ( -2.040 -0.779 0.000) 2.183 3.240 ( -2.040 0.779 0.000) 2.183 3.240 ( 2.040 -0.779 0.000) 2.183 3.240 ( 2.040 0.779 0.000) 2.183 3.419 ( -0.031 -4.754 0.000) 4.754 3.419 ( 0.031 -4.754 0.000) 4.754 3.419 ( -0.031 4.754 0.000) 4.754 3.419 ( 0.031 4.754 0.000) 4.754 3.649 ( -0.476 -2.048 0.000) 2.103 3.649 ( 0.476 -2.048 0.000) 2.103 3.649 ( -0.476 2.048 0.000) 2.103 3.649 ( 0.476 2.048 0.000) 2.103 3.974 ( -0.364 -3.446 0.000) 3.465 3.974 ( 0.364 -3.446 0.000) 3.465 3.974 ( -0.364 3.446 0.000) 3.465 3.974 ( 0.364 3.446 0.000) 3.465 4.297 ( -0.588 -0.885 0.000) 1.063 4.297 ( 0.588 -0.885 0.000) 1.063 4.297 ( -0.588 0.885 0.000) 1.063 4.297 ( 0.588 0.885 0.000) 1.063 4.970 ( -0.316 -7.443 0.000) 7.450 4.970 ( 0.316 -7.443 0.000) 7.450 4.970 ( -0.316 7.443 0.000) 7.450 4.970 ( 0.316 7.443 0.000) 7.450 4.999 ( -0.544 -5.739 0.000) 5.765 4.999 ( 0.544 -5.739 0.000) 5.765 4.999 ( -0.544 5.739 0.000) 5.765 4.999 ( 0.544 5.739 0.000) 5.765 ======================= Grid point 55 (19/54) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 0.000 11.968) 11.968 0.305 ( 0.000 0.000 16.441) 16.441 0.398 ( 0.000 0.000 20.100) 20.100 0.586 ( 0.000 0.000 -5.092) 5.092 0.656 ( 0.000 0.000 6.760) 6.760 0.725 ( 0.000 0.000 -5.583) 5.583 0.850 ( 0.000 0.000 -7.601) 7.601 0.877 ( 0.000 0.000 2.719) 2.719 0.964 ( 0.000 0.000 -3.355) 3.355 1.027 ( 0.000 0.000 1.646) 1.646 1.108 ( 0.000 0.000 -8.852) 8.852 1.146 ( 0.000 0.000 4.489) 4.489 1.194 ( 0.000 0.000 6.061) 6.061 1.203 ( 0.000 0.000 -1.650) 1.650 1.205 ( 0.000 0.000 9.405) 9.405 1.277 ( 0.000 0.000 -1.188) 1.188 1.370 ( 0.000 0.000 5.337) 5.337 1.418 ( 0.000 0.000 3.553) 3.553 1.434 ( 0.000 0.000 3.891) 3.891 1.467 ( 0.000 0.000 3.509) 3.509 1.473 ( 0.000 0.000 -5.762) 5.762 1.563 ( 0.000 0.000 -2.811) 2.811 1.568 ( 0.000 0.000 -9.352) 9.352 1.620 ( 0.000 0.000 -0.028) 0.028 1.737 ( 0.000 0.000 -10.229) 10.229 1.837 ( 0.000 0.000 -8.523) 8.523 1.844 ( 0.000 0.000 -2.651) 2.651 1.864 ( 0.000 0.000 2.159) 2.159 1.865 ( 0.000 0.000 -2.026) 2.026 1.876 ( 0.000 0.000 -3.069) 3.069 1.887 ( 0.000 0.000 -1.977) 1.977 2.009 ( 0.000 0.000 -8.579) 8.579 2.079 ( 0.000 0.000 4.656) 4.656 2.132 ( 0.000 0.000 0.877) 0.877 2.185 ( 0.000 0.000 4.772) 4.772 2.194 ( 0.000 0.000 2.525) 2.525 2.204 ( 0.000 0.000 3.757) 3.757 2.243 ( 0.000 0.000 1.012) 1.012 2.280 ( 0.000 0.000 3.767) 3.767 2.427 ( 0.000 0.000 8.371) 8.371 2.505 ( 0.000 0.000 -5.423) 5.423 2.667 ( 0.000 0.000 0.699) 0.699 2.682 ( 0.000 0.000 1.747) 1.747 2.746 ( 0.000 0.000 -0.843) 0.843 2.770 ( 0.000 0.000 0.442) 0.442 2.779 ( 0.000 0.000 -0.259) 0.259 2.921 ( 0.000 0.000 -1.003) 1.003 2.992 ( 0.000 0.000 -2.478) 2.478 3.433 ( 0.000 0.000 0.764) 0.764 3.445 ( 0.000 0.000 0.410) 0.410 3.659 ( 0.000 0.000 -0.090) 0.090 3.662 ( 0.000 0.000 -0.151) 0.151 3.696 ( 0.000 0.000 1.140) 1.140 3.761 ( 0.000 0.000 -0.181) 0.181 3.823 ( 0.000 0.000 0.003) 0.003 3.846 ( 0.000 0.000 -0.902) 0.902 3.847 ( 0.000 0.000 0.071) 0.071 3.853 ( 0.000 0.000 -0.065) 0.065 3.860 ( 0.000 0.000 0.128) 0.128 3.873 ( 0.000 0.000 -0.179) 0.179 4.265 ( 0.000 0.000 1.163) 1.163 4.307 ( 0.000 0.000 0.642) 0.642 4.320 ( 0.000 0.000 -0.432) 0.432 4.411 ( 0.000 0.000 -1.906) 1.906 4.618 ( 0.000 0.000 1.926) 1.926 4.737 ( 0.000 0.000 -1.702) 1.702 4.793 ( 0.000 0.000 1.347) 1.347 4.844 ( 0.000 0.000 -0.448) 0.448 5.650 ( 0.000 0.000 0.244) 0.244 5.670 ( 0.000 0.000 -0.274) 0.274 5.708 ( 0.000 0.000 0.086) 0.086 5.710 ( 0.000 0.000 0.066) 0.066 ======================= Grid point 56 (20/54) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 4.732 0.000 7.021) 8.467 0.367 ( 6.015 0.000 13.581) 14.853 0.526 ( 2.835 0.000 5.357) 6.061 0.540 ( 1.070 0.000 3.974) 4.116 0.608 ( -4.877 0.000 7.600) 9.030 0.729 ( 1.347 0.000 -5.739) 5.895 0.812 ( -2.960 0.000 -4.824) 5.660 0.863 ( -2.267 0.000 2.957) 3.726 0.972 ( 0.962 0.000 -2.495) 2.674 1.018 ( -1.139 0.000 0.383) 1.202 1.124 ( 1.611 0.000 -8.756) 8.903 1.155 ( 1.288 0.000 5.095) 5.255 1.197 ( 1.089 0.000 5.500) 5.607 1.198 ( -1.067 0.000 -5.365) 5.470 1.223 ( 0.818 0.000 7.737) 7.780 1.285 ( 1.428 0.000 2.227) 2.645 1.352 ( -4.611 0.000 1.871) 4.977 1.362 ( -1.123 0.000 4.911) 5.038 1.433 ( 0.165 0.000 4.042) 4.046 1.460 ( -0.705 0.000 3.740) 3.806 1.499 ( 0.409 0.000 -4.665) 4.683 1.573 ( -3.097 0.000 -2.269) 3.840 1.618 ( 3.786 0.000 -7.708) 8.588 1.663 ( 4.841 0.000 -6.182) 7.852 1.753 ( 1.568 0.000 -9.862) 9.986 1.821 ( -1.520 0.000 -8.313) 8.451 1.835 ( 0.362 0.000 -1.281) 1.331 1.870 ( 0.359 0.000 -2.521) 2.546 1.876 ( 0.000 0.000 -2.928) 2.928 1.878 ( 0.264 0.000 0.608) 0.663 1.913 ( 2.404 0.000 -4.306) 4.932 2.000 ( -1.315 0.000 -8.595) 8.695 2.091 ( 1.287 0.000 4.270) 4.460 2.144 ( 1.237 0.000 0.594) 1.372 2.161 ( -1.989 0.000 3.398) 3.937 2.216 ( -1.164 0.000 0.726) 1.372 2.224 ( 3.779 0.000 4.102) 5.578 2.241 ( 0.930 0.000 3.586) 3.705 2.276 ( -0.443 0.000 3.910) 3.935 2.377 ( -4.036 0.000 6.156) 7.361 2.522 ( 1.154 0.000 -2.400) 2.663 2.609 ( -4.751 0.000 3.285) 5.776 2.690 ( 1.190 0.000 0.879) 1.479 2.735 ( -0.793 0.000 2.565) 2.685 2.748 ( 0.476 0.000 -0.142) 0.496 2.789 ( -0.694 0.000 1.933) 2.054 2.933 ( 1.188 0.000 -1.248) 1.724 2.983 ( -0.989 0.000 -2.283) 2.488 3.434 ( 0.166 0.000 0.705) 0.725 3.443 ( -0.188 0.000 0.456) 0.493 3.660 ( 0.036 0.000 -0.099) 0.105 3.661 ( -0.030 0.000 -0.142) 0.145 3.702 ( 0.607 0.000 1.072) 1.232 3.745 ( -1.405 0.000 0.289) 1.435 3.834 ( 0.773 0.000 -0.512) 0.927 3.847 ( 0.009 0.000 -0.928) 0.928 3.848 ( 0.105 0.000 0.072) 0.127 3.852 ( -0.072 0.000 -0.005) 0.072 3.862 ( 0.182 0.000 0.042) 0.187 3.871 ( -0.203 0.000 -0.155) 0.256 4.295 ( 2.467 0.000 -1.072) 2.690 4.309 ( 0.215 0.000 0.410) 0.463 4.318 ( -0.130 0.000 -0.308) 0.335 4.388 ( -2.072 0.000 -1.521) 2.570 4.612 ( -0.200 0.000 3.136) 3.142 4.673 ( -4.080 0.000 3.731) 5.529 4.786 ( 0.765 0.000 0.405) 0.866 4.834 ( -1.110 0.000 -0.460) 1.202 5.657 ( 0.732 0.000 0.218) 0.764 5.692 ( -0.658 0.000 -0.420) 0.781 5.700 ( 1.180 0.000 -0.845) 1.452 5.719 ( 0.213 0.000 -0.478) 0.523 ======================= Grid point 57 (21/54) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( -9.480 0.000 -1.728) 9.637 0.377 ( 9.480 0.000 -1.728) 9.637 0.494 ( -7.151 0.000 9.862) 12.182 0.494 ( 7.151 0.000 9.862) 12.182 0.705 ( -6.940 0.000 3.614) 7.825 0.705 ( 6.940 0.000 3.614) 7.825 0.798 ( -3.372 0.000 -0.479) 3.406 0.798 ( 3.372 0.000 -0.479) 3.406 0.994 ( -1.321 0.000 -1.598) 2.074 0.994 ( 1.321 0.000 -1.598) 2.074 1.162 ( -2.400 0.000 -8.058) 8.408 1.162 ( 2.400 0.000 -8.058) 8.408 1.189 ( -1.973 0.000 5.078) 5.448 1.189 ( 1.973 0.000 5.078) 5.448 1.270 ( -4.091 0.000 4.353) 5.973 1.270 ( 4.091 0.000 4.353) 5.973 1.326 ( -2.507 0.000 4.276) 4.956 1.326 ( 2.507 0.000 4.276) 4.956 1.444 ( -0.920 0.000 4.080) 4.182 1.444 ( 0.920 0.000 4.080) 4.182 1.519 ( -2.146 0.000 -2.846) 3.564 1.519 ( 2.146 0.000 -2.846) 3.564 1.677 ( -2.153 0.000 -6.079) 6.450 1.677 ( 2.153 0.000 -6.079) 6.450 1.787 ( -1.999 0.000 -9.016) 9.235 1.787 ( 1.999 0.000 -9.016) 9.235 1.864 ( -1.732 0.000 -1.116) 2.060 1.864 ( 1.732 0.000 -1.116) 2.060 1.875 ( -0.151 0.000 -2.693) 2.698 1.875 ( 0.151 0.000 -2.693) 2.698 1.960 ( -2.678 0.000 -6.850) 7.355 1.960 ( 2.678 0.000 -6.850) 7.355 2.122 ( -1.971 0.000 3.498) 4.015 2.122 ( 1.971 0.000 3.498) 4.015 2.180 ( -2.198 0.000 0.658) 2.294 2.180 ( 2.198 0.000 0.658) 2.294 2.262 ( -1.055 0.000 4.036) 4.172 2.262 ( 1.055 0.000 4.036) 4.172 2.301 ( -4.260 0.000 4.405) 6.128 2.301 ( 4.260 0.000 4.405) 6.128 2.548 ( -2.024 0.000 0.929) 2.227 2.548 ( 2.024 0.000 0.929) 2.227 2.716 ( -1.409 0.000 1.480) 2.043 2.716 ( 1.409 0.000 1.480) 2.043 2.767 ( -1.372 0.000 1.856) 2.308 2.767 ( 1.372 0.000 1.856) 2.308 2.959 ( -1.523 0.000 -1.790) 2.351 2.959 ( 1.523 0.000 -1.790) 2.351 3.438 ( -0.251 0.000 0.574) 0.626 3.438 ( 0.251 0.000 0.574) 0.626 3.661 ( -0.046 0.000 -0.121) 0.130 3.661 ( 0.046 0.000 -0.121) 0.130 3.719 ( -1.250 0.000 0.813) 1.491 3.719 ( 1.250 0.000 0.813) 1.491 3.844 ( -0.334 0.000 -0.879) 0.940 3.844 ( 0.334 0.000 -0.879) 0.940 3.850 ( -0.144 0.000 0.059) 0.156 3.850 ( 0.144 0.000 0.059) 0.156 3.867 ( -0.288 0.000 -0.081) 0.299 3.867 ( 0.288 0.000 -0.081) 0.299 4.313 ( -0.251 0.000 -0.003) 0.251 4.313 ( 0.251 0.000 -0.003) 0.251 4.345 ( -2.533 0.000 -1.685) 3.042 4.345 ( 2.533 0.000 -1.685) 3.042 4.624 ( -1.572 0.000 3.688) 4.009 4.624 ( 1.572 0.000 3.688) 4.009 4.809 ( -1.486 0.000 -0.334) 1.523 4.809 ( 1.486 0.000 -0.334) 1.523 5.674 ( -1.039 0.000 0.152) 1.050 5.674 ( 1.039 0.000 0.152) 1.050 5.716 ( -0.511 0.000 -0.798) 0.948 5.716 ( 0.511 0.000 -0.798) 0.948 ======================= Grid point 60 (22/54) ======================= q-point: ( 0.00 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 0.000 8.458 5.183) 9.920 0.316 ( 0.000 8.125 8.793) 11.972 0.625 ( 0.000 4.236 -6.856) 8.059 0.673 ( 0.000 14.615 8.868) 17.095 0.728 ( 0.000 5.191 5.541) 7.592 0.755 ( 0.000 2.875 -4.301) 5.173 0.824 ( 0.000 -0.351 -1.906) 1.938 0.920 ( 0.000 4.372 -0.714) 4.429 0.963 ( 0.000 0.832 -0.892) 1.219 1.039 ( 0.000 1.188 -0.898) 1.489 1.100 ( 0.000 -0.687 -4.580) 4.631 1.106 ( 0.000 -4.174 6.162) 7.442 1.148 ( 0.000 -0.245 2.981) 2.991 1.182 ( 0.000 -1.509 5.269) 5.481 1.255 ( 0.000 2.695 -5.466) 6.094 1.313 ( 0.000 0.479 3.670) 3.701 1.371 ( 0.000 -1.075 3.432) 3.596 1.387 ( 0.000 0.160 3.493) 3.497 1.433 ( 0.000 -1.278 2.111) 2.468 1.477 ( 0.000 4.227 5.830) 7.201 1.542 ( 0.000 1.157 -5.062) 5.192 1.579 ( 0.000 0.951 -0.249) 0.983 1.584 ( 0.000 3.154 -3.726) 4.882 1.631 ( 0.000 1.367 -1.362) 1.929 1.666 ( 0.000 -5.230 -10.365) 11.609 1.811 ( 0.000 -2.473 -4.327) 4.984 1.836 ( 0.000 -2.627 2.132) 3.384 1.857 ( 0.000 -0.912 -1.937) 2.141 1.880 ( 0.000 1.223 -4.180) 4.355 1.932 ( 0.000 5.769 -2.002) 6.106 1.935 ( 0.000 5.785 -2.507) 6.305 2.017 ( 0.000 0.248 -7.609) 7.613 2.079 ( 0.000 -0.487 5.960) 5.980 2.155 ( 0.000 2.239 0.866) 2.400 2.184 ( 0.000 1.085 2.970) 3.163 2.225 ( 0.000 -0.470 5.370) 5.391 2.257 ( 0.000 3.026 2.560) 3.964 2.275 ( 0.000 4.657 0.248) 4.664 2.360 ( 0.000 6.497 -5.164) 8.299 2.419 ( 0.000 -0.229 7.745) 7.748 2.501 ( 0.000 -0.499 -4.244) 4.273 2.644 ( 0.000 -4.005 0.454) 4.031 2.685 ( 0.000 -0.175 -0.045) 0.181 2.723 ( 0.000 -3.213 -1.114) 3.401 2.734 ( 0.000 -0.068 0.155) 0.169 2.767 ( 0.000 0.928 -1.054) 1.404 2.971 ( 0.000 3.766 0.472) 3.795 3.017 ( 0.000 2.216 -1.004) 2.433 3.445 ( 0.000 1.157 0.594) 1.301 3.457 ( 0.000 1.085 0.194) 1.102 3.656 ( 0.000 -3.371 0.789) 3.462 3.664 ( 0.000 0.304 -0.123) 0.328 3.666 ( 0.000 0.305 -0.188) 0.359 3.713 ( 0.000 -3.676 -0.723) 3.747 3.782 ( 0.000 -2.420 0.322) 2.441 3.803 ( 0.000 -2.284 -0.177) 2.291 3.882 ( 0.000 1.863 -0.051) 1.864 3.891 ( 0.000 1.812 -0.409) 1.857 3.924 ( 0.000 4.416 0.071) 4.417 3.950 ( 0.000 6.457 -2.232) 6.832 4.260 ( 0.000 -0.525 0.947) 1.083 4.291 ( 0.000 -1.539 0.681) 1.683 4.304 ( 0.000 -1.637 -0.394) 1.683 4.378 ( 0.000 -2.536 -0.225) 2.546 4.622 ( 0.000 0.495 1.727) 1.796 4.641 ( 0.000 -5.003 6.193) 7.961 4.767 ( 0.000 -0.589 0.183) 0.616 4.833 ( 0.000 -1.052 -0.648) 1.236 5.614 ( 0.000 -3.718 0.205) 3.724 5.631 ( 0.000 -3.912 -0.257) 3.921 5.664 ( 0.000 -4.265 0.288) 4.274 5.670 ( 0.000 -4.052 0.044) 4.052 ======================= Grid point 61 (23/54) ======================= q-point: ( 0.25 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 4.187 9.392 2.128) 10.501 0.378 ( 6.645 4.549 7.906) 11.285 0.577 ( -5.684 3.946 -5.550) 8.870 0.655 ( -6.037 3.301 4.915) 8.456 0.723 ( 3.650 10.256 2.185) 11.103 0.766 ( 1.600 4.138 -1.811) 4.792 0.825 ( -0.055 3.314 -1.025) 3.470 0.907 ( -1.213 5.103 1.758) 5.532 0.977 ( 1.313 1.087 -0.895) 1.925 1.034 ( -0.838 2.014 0.190) 2.190 1.114 ( 1.464 -1.125 -5.381) 5.689 1.148 ( 3.334 -2.324 5.638) 6.950 1.151 ( 0.811 -2.189 2.064) 3.116 1.184 ( -0.127 -1.425 3.744) 4.008 1.231 ( -1.940 1.767 -4.245) 4.991 1.299 ( -1.754 -0.765 4.142) 4.563 1.371 ( -0.588 0.520 1.570) 1.755 1.375 ( -0.846 0.884 3.670) 3.869 1.421 ( -0.825 0.663 3.881) 4.023 1.446 ( -1.649 1.426 4.779) 5.252 1.547 ( -0.230 0.740 -1.333) 1.542 1.581 ( -0.720 0.849 -2.394) 2.640 1.620 ( 1.861 0.702 -3.702) 4.203 1.658 ( 3.627 0.394 -3.442) 5.016 1.691 ( 2.363 -3.794 -9.231) 10.257 1.798 ( -1.534 -2.193 -6.455) 6.988 1.831 ( -0.449 -1.590 -0.441) 1.710 1.849 ( 0.386 -1.994 -0.189) 2.039 1.911 ( 1.790 1.840 -2.608) 3.660 1.932 ( -0.028 5.696 -1.845) 5.987 1.941 ( 0.784 4.898 -3.573) 6.113 2.006 ( -1.227 0.456 -7.261) 7.378 2.093 ( 1.424 -0.505 5.952) 6.141 2.164 ( -0.612 0.599 2.934) 3.057 2.172 ( 0.133 1.571 2.235) 2.735 2.234 ( 0.769 1.113 3.065) 3.350 2.252 ( -0.380 1.497 2.195) 2.684 2.287 ( 1.528 4.589 1.740) 5.140 2.358 ( -0.477 6.831 -4.693) 8.301 2.379 ( -3.321 0.849 5.562) 6.533 2.518 ( 1.376 -0.281 -1.661) 2.175 2.621 ( -4.333 1.082 1.536) 4.723 2.669 ( 0.207 -5.215 0.428) 5.236 2.698 ( -0.166 -0.701 0.274) 0.771 2.733 ( 0.469 -0.731 -0.401) 0.957 2.776 ( -0.535 0.086 0.074) 0.546 2.978 ( 0.789 3.609 0.284) 3.705 3.011 ( -0.605 2.474 -0.701) 2.642 3.447 ( 0.175 1.165 0.571) 1.309 3.455 ( -0.187 1.115 0.311) 1.172 3.659 ( 0.266 -2.409 0.517) 2.478 3.664 ( -0.029 0.206 -0.113) 0.236 3.669 ( 0.335 -0.622 -0.007) 0.707 3.701 ( -1.072 -3.382 -0.230) 3.556 3.788 ( 0.488 -2.552 0.044) 2.599 3.801 ( -0.191 -2.364 -0.176) 2.378 3.883 ( 0.155 1.803 -0.142) 1.815 3.890 ( -0.147 1.785 -0.349) 1.825 3.926 ( 0.169 4.575 -0.008) 4.578 3.939 ( -0.742 5.943 -0.809) 6.043 4.285 ( 1.678 -1.231 -0.614) 2.170 4.296 ( 0.756 -1.108 0.161) 1.351 4.302 ( -0.055 -1.615 -0.261) 1.637 4.365 ( -1.328 -1.925 -0.701) 2.441 4.610 ( -0.530 -0.189 3.635) 3.679 4.631 ( -0.994 -2.147 3.824) 4.497 4.777 ( 1.034 -0.587 -0.110) 1.194 4.823 ( -0.989 -0.948 -0.630) 1.507 5.620 ( 0.664 -3.790 0.198) 3.853 5.648 ( 0.452 -4.420 -0.737) 4.504 5.657 ( 0.088 -4.155 0.186) 4.160 5.674 ( 0.081 -4.352 -0.133) 4.354 ======================= Grid point 62 (24/54) ======================= q-point: (-0.50 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -7.410 5.804 -1.902) 9.602 0.445 ( 7.410 5.804 -1.902) 9.602 0.522 ( -8.007 3.472 5.857) 10.511 0.522 ( 8.007 3.472 5.857) 10.511 0.770 ( -1.756 2.793 -6.641) 7.415 0.770 ( 1.756 2.793 -6.641) 7.415 0.865 ( -3.542 8.296 6.215) 10.955 0.865 ( 3.542 8.296 6.215) 10.955 1.007 ( -1.844 2.136 0.239) 2.832 1.007 ( 1.844 2.136 0.239) 2.832 1.146 ( -1.532 -1.966 -4.276) 4.949 1.146 ( 1.532 -1.966 -4.276) 4.949 1.185 ( -0.936 -0.725 2.164) 2.467 1.185 ( 0.936 -0.725 2.164) 2.467 1.242 ( -3.945 -1.452 4.073) 5.853 1.242 ( 3.945 -1.452 4.073) 5.853 1.363 ( -0.374 2.143 2.479) 3.298 1.363 ( 0.374 2.143 2.479) 3.298 1.424 ( -0.938 -0.183 4.344) 4.448 1.424 ( 0.938 -0.183 4.344) 4.448 1.555 ( -1.212 1.173 -0.752) 1.847 1.555 ( 1.212 1.173 -0.752) 1.847 1.663 ( -1.743 -0.304 -4.137) 4.499 1.663 ( 1.743 -0.304 -4.137) 4.499 1.754 ( -3.121 -2.619 -8.293) 9.240 1.754 ( 3.121 -2.619 -8.293) 9.240 1.843 ( -0.991 -2.033 -0.670) 2.359 1.843 ( 0.991 -2.033 -0.670) 2.359 1.929 ( -0.395 5.219 -1.581) 5.467 1.929 ( 0.395 5.219 -1.581) 5.467 1.972 ( -2.270 1.462 -6.067) 6.641 1.972 ( 2.270 1.462 -6.067) 6.641 2.127 ( -2.150 -0.444 5.572) 5.989 2.127 ( 2.150 -0.444 5.572) 5.989 2.204 ( -2.289 2.081 0.521) 3.137 2.204 ( 2.289 2.081 0.521) 3.137 2.290 ( -2.244 0.710 4.371) 4.964 2.290 ( 2.244 0.710 4.371) 4.964 2.343 ( -0.675 5.985 -1.033) 6.111 2.343 ( 0.675 5.985 -1.033) 6.111 2.551 ( -2.589 0.586 0.902) 2.804 2.551 ( 2.589 0.586 0.902) 2.804 2.687 ( -1.061 -3.743 0.231) 3.898 2.687 ( 1.061 -3.743 0.231) 3.898 2.754 ( -1.554 0.317 0.344) 1.623 2.754 ( 1.554 0.317 0.344) 1.623 2.996 ( -1.015 3.065 -0.177) 3.234 2.996 ( 1.015 3.065 -0.177) 3.234 3.451 ( -0.227 1.153 0.471) 1.266 3.451 ( 0.227 1.153 0.471) 1.266 3.663 ( -0.103 -0.335 -0.003) 0.350 3.663 ( 0.103 -0.335 -0.003) 0.350 3.681 ( -0.973 -2.691 0.204) 2.869 3.681 ( 0.973 -2.691 0.204) 2.869 3.796 ( -0.362 -2.513 -0.133) 2.543 3.796 ( 0.362 -2.513 -0.133) 2.543 3.886 ( -0.174 1.767 -0.247) 1.793 3.886 ( 0.174 1.767 -0.247) 1.793 3.930 ( -0.297 5.077 -0.164) 5.088 3.930 ( 0.297 5.077 -0.164) 5.088 4.296 ( -0.317 -1.656 -0.000) 1.686 4.296 ( 0.317 -1.656 -0.000) 1.686 4.333 ( -2.110 -1.099 -1.387) 2.754 4.333 ( 2.110 -1.099 -1.387) 2.754 4.613 ( -0.755 -0.602 3.520) 3.650 4.613 ( 0.755 -0.602 3.520) 3.650 4.800 ( -1.388 -0.723 -0.481) 1.638 4.800 ( 1.388 -0.723 -0.481) 1.638 5.635 ( -0.946 -3.934 0.123) 4.048 5.635 ( 0.946 -3.934 0.123) 4.048 5.670 ( -0.538 -4.518 -0.482) 4.575 5.670 ( 0.538 -4.518 -0.482) 4.575 ======================= Grid point 65 (25/54) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.000 9.786 5.480) 11.216 0.524 ( 0.000 12.809 -6.292) 14.271 0.679 ( 0.000 -5.210 -3.279) 6.156 0.715 ( 0.000 3.095 -5.351) 6.182 0.821 ( 0.000 5.298 -1.445) 5.492 0.844 ( 0.000 5.068 -3.699) 6.275 0.939 ( 0.000 3.016 2.531) 3.937 0.986 ( 0.000 -0.362 -7.792) 7.800 1.007 ( 0.000 -1.893 2.007) 2.759 1.030 ( 0.000 0.518 -6.114) 6.136 1.109 ( 0.000 -1.738 3.213) 3.653 1.113 ( 0.000 8.061 3.544) 8.806 1.178 ( 0.000 6.675 4.849) 8.250 1.212 ( 0.000 8.288 8.334) 11.754 1.296 ( 0.000 0.345 1.879) 1.910 1.300 ( 0.000 -0.291 0.927) 0.972 1.352 ( 0.000 -1.488 3.663) 3.954 1.385 ( 0.000 -2.095 0.189) 2.103 1.396 ( 0.000 0.441 3.212) 3.242 1.496 ( 0.000 -5.383 -6.449) 8.400 1.578 ( 0.000 -0.845 0.040) 0.846 1.598 ( 0.000 5.584 4.630) 7.254 1.599 ( 0.000 -1.706 -3.180) 3.609 1.642 ( 0.000 2.314 -2.741) 3.587 1.648 ( 0.000 0.206 -1.864) 1.875 1.754 ( 0.000 -3.098 1.187) 3.318 1.768 ( 0.000 -3.890 2.629) 4.695 1.829 ( 0.000 -1.547 -3.059) 3.428 1.899 ( 0.000 -0.418 0.726) 0.837 1.979 ( 0.000 -2.166 -3.991) 4.541 2.067 ( 0.000 1.800 -2.098) 2.764 2.092 ( 0.000 9.261 -2.040) 9.483 2.116 ( 0.000 8.886 -0.113) 8.887 2.201 ( 0.000 -0.347 5.030) 5.042 2.215 ( 0.000 3.155 2.315) 3.913 2.224 ( 0.000 2.713 3.798) 4.667 2.303 ( 0.000 2.436 0.197) 2.444 2.347 ( 0.000 0.344 2.458) 2.482 2.446 ( 0.000 1.220 -3.026) 3.263 2.487 ( 0.000 -0.929 -1.897) 2.112 2.506 ( 0.000 10.596 2.751) 10.948 2.530 ( 0.000 -5.171 -2.794) 5.877 2.643 ( 0.000 -4.697 -2.975) 5.560 2.709 ( 0.000 2.706 -1.098) 2.920 2.785 ( 0.000 4.517 -1.064) 4.640 2.798 ( 0.000 2.040 -0.952) 2.251 3.045 ( 0.000 3.691 1.271) 3.904 3.069 ( 0.000 3.050 0.498) 3.091 3.469 ( 0.000 0.776 0.263) 0.820 3.481 ( 0.000 1.230 -0.060) 1.232 3.590 ( 0.000 -2.842 0.229) 2.851 3.636 ( 0.000 -3.846 -1.172) 4.020 3.660 ( 0.000 -1.035 -0.092) 1.039 3.664 ( 0.000 -0.904 -0.202) 0.926 3.743 ( 0.000 -1.461 0.701) 1.620 3.765 ( 0.000 -1.633 0.311) 1.663 3.908 ( 0.000 0.745 -0.026) 0.746 3.916 ( 0.000 0.656 -0.239) 0.698 4.021 ( 0.000 5.106 0.286) 5.114 4.070 ( 0.000 5.615 -1.997) 5.959 4.240 ( 0.000 -2.012 -0.018) 2.012 4.259 ( 0.000 -2.832 -0.362) 2.855 4.261 ( 0.000 -0.803 1.203) 1.446 4.339 ( 0.000 -1.328 -0.280) 1.357 4.607 ( 0.000 0.869 4.347) 4.433 4.644 ( 0.000 2.087 1.283) 2.450 4.761 ( 0.000 0.067 -0.383) 0.389 4.813 ( 0.000 -0.743 -0.946) 1.202 5.509 ( 0.000 -6.919 0.092) 6.920 5.522 ( 0.000 -7.274 -0.213) 7.277 5.548 ( 0.000 -7.524 0.253) 7.528 5.557 ( 0.000 -7.525 0.006) 7.525 ======================= Grid point 66 (26/54) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.436 7.780 5.562) 9.573 0.567 ( 3.936 11.203 -5.876) 13.249 0.616 ( -4.641 -0.249 0.086) 4.649 0.755 ( -0.017 5.806 -6.839) 8.971 0.769 ( -1.928 1.110 -2.490) 3.339 0.838 ( -0.934 4.404 -4.214) 6.166 0.948 ( 0.680 1.815 0.314) 1.964 0.984 ( -0.565 1.229 -4.456) 4.657 1.032 ( 1.804 -2.408 -7.305) 7.900 1.064 ( 3.396 0.383 -0.560) 3.463 1.109 ( 0.661 -1.112 1.469) 1.957 1.133 ( 1.484 5.306 5.346) 7.677 1.186 ( 0.553 6.349 4.698) 7.918 1.204 ( -0.608 8.758 7.811) 11.751 1.259 ( -2.897 1.642 -0.914) 3.453 1.271 ( -2.806 -1.679 5.086) 6.046 1.360 ( 0.013 -1.529 2.024) 2.537 1.380 ( 0.893 -0.098 2.354) 2.520 1.422 ( 1.106 0.081 4.273) 4.415 1.492 ( -0.077 -2.504 -4.023) 4.740 1.535 ( -3.539 1.061 2.147) 4.273 1.569 ( -1.616 -1.699 -1.467) 2.766 1.630 ( 2.306 0.824 1.314) 2.779 1.667 ( 2.107 0.294 -4.392) 4.881 1.676 ( 1.515 0.938 -1.325) 2.220 1.750 ( -0.716 -2.520 -1.525) 3.031 1.771 ( 0.556 -3.873 1.549) 4.209 1.817 ( -1.026 -1.404 -2.354) 2.927 1.923 ( 2.211 -0.833 0.087) 2.364 1.981 ( -0.120 -1.754 -3.927) 4.302 2.074 ( 0.714 2.489 -0.954) 2.760 2.093 ( 0.016 8.882 -1.818) 9.067 2.118 ( 0.241 8.083 0.293) 8.092 2.168 ( -2.364 0.759 5.009) 5.591 2.223 ( 0.958 3.367 1.171) 3.691 2.252 ( 1.917 1.146 3.709) 4.330 2.287 ( -1.630 2.184 0.675) 2.808 2.329 ( -1.570 -0.345 3.389) 3.751 2.450 ( 0.252 2.262 -2.972) 3.743 2.469 ( -1.135 3.769 -1.489) 4.209 2.530 ( 2.421 0.454 -0.064) 2.464 2.562 ( 2.671 0.582 -1.685) 3.211 2.627 ( -1.658 -4.111 -2.589) 5.133 2.687 ( -2.763 4.282 -1.597) 5.340 2.769 ( -0.182 3.621 -0.113) 3.627 2.798 ( -0.507 2.014 -0.367) 2.109 3.050 ( 0.474 3.593 1.199) 3.817 3.067 ( -0.248 3.124 0.673) 3.206 3.471 ( 0.226 0.871 0.232) 0.930 3.480 ( -0.158 1.207 0.009) 1.217 3.595 ( 0.535 -2.960 0.139) 3.011 3.626 ( -0.916 -3.550 -0.734) 3.739 3.662 ( 0.127 -1.091 -0.230) 1.122 3.664 ( 0.019 -0.931 -0.219) 0.956 3.747 ( 0.364 -1.569 0.575) 1.710 3.762 ( -0.294 -1.649 0.326) 1.707 3.908 ( 0.096 0.718 -0.058) 0.727 3.914 ( -0.152 0.666 -0.203) 0.713 4.025 ( 0.470 5.234 0.170) 5.258 4.056 ( -1.141 5.719 -1.017) 5.920 4.245 ( 0.366 -2.588 -0.066) 2.615 4.257 ( -0.222 -2.841 -0.255) 2.861 4.279 ( 1.715 -0.633 0.051) 1.829 4.332 ( -0.766 -1.243 -0.552) 1.561 4.609 ( 0.341 1.213 3.823) 4.025 4.636 ( -0.792 1.942 1.702) 2.701 4.769 ( 0.839 -0.049 -0.493) 0.974 4.806 ( -0.743 -0.616 -0.890) 1.313 5.514 ( 0.483 -7.033 0.116) 7.050 5.530 ( 0.563 -7.526 -0.403) 7.558 5.543 ( -0.305 -7.441 0.324) 7.454 5.556 ( -0.145 -7.635 -0.075) 7.637 ======================= Grid point 67 (27/54) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -3.773 3.474 4.168) 6.609 0.530 ( 3.773 3.474 4.168) 6.609 0.663 ( -5.693 8.953 -5.313) 11.866 0.663 ( 5.693 8.953 -5.313) 11.866 0.810 ( -2.168 2.260 -5.488) 6.319 0.810 ( 2.168 2.260 -5.488) 6.319 0.966 ( -1.182 1.348 -1.733) 2.493 0.966 ( 1.182 1.348 -1.733) 2.493 1.071 ( -1.874 -2.005 -7.855) 8.321 1.071 ( 1.874 -2.005 -7.855) 8.321 1.151 ( -1.027 1.409 5.545) 5.812 1.151 ( 1.027 1.409 5.545) 5.812 1.191 ( -0.878 5.904 4.969) 7.767 1.191 ( 0.878 5.904 4.969) 7.767 1.226 ( -0.412 2.375 3.758) 4.464 1.226 ( 0.412 2.375 3.758) 4.464 1.374 ( -1.262 -0.624 1.860) 2.332 1.374 ( 1.262 -0.624 1.860) 2.332 1.456 ( -2.874 2.094 5.455) 6.511 1.456 ( 2.874 2.094 5.455) 6.511 1.531 ( -2.074 -2.614 -2.663) 4.269 1.531 ( 2.074 -2.614 -2.663) 4.269 1.669 ( -1.483 -0.177 0.795) 1.692 1.669 ( 1.483 -0.177 0.795) 1.692 1.718 ( -2.518 -1.007 -4.957) 5.650 1.718 ( 2.518 -1.007 -4.957) 5.650 1.794 ( -1.521 -2.567 -0.661) 3.056 1.794 ( 1.521 -2.567 -0.661) 3.056 1.963 ( -1.841 -1.074 -2.273) 3.116 1.963 ( 1.841 -1.074 -2.273) 3.116 2.089 ( -0.607 6.110 -0.820) 6.195 2.089 ( 0.607 6.110 -0.820) 6.195 2.131 ( -1.370 3.959 2.737) 5.004 2.131 ( 1.370 3.959 2.737) 5.004 2.249 ( -1.776 2.540 0.372) 3.122 2.249 ( 1.776 2.540 0.372) 3.122 2.294 ( -2.106 0.057 4.358) 4.840 2.294 ( 2.106 0.057 4.358) 4.840 2.455 ( -0.432 3.100 -2.567) 4.048 2.455 ( 0.432 3.100 -2.567) 4.048 2.580 ( -2.613 -1.988 -1.526) 3.621 2.580 ( 2.613 -1.988 -1.526) 3.621 2.624 ( -3.353 3.900 -1.433) 5.339 2.624 ( 3.353 3.900 -1.433) 5.339 2.782 ( -1.088 2.335 0.137) 2.579 2.782 ( 1.088 2.335 0.137) 2.579 3.059 ( -0.517 3.342 0.980) 3.521 3.059 ( 0.517 3.342 0.980) 3.521 3.476 ( -0.257 1.080 0.136) 1.118 3.476 ( 0.257 1.080 0.136) 1.118 3.609 ( -0.933 -3.231 -0.188) 3.368 3.609 ( 0.933 -3.231 -0.188) 3.368 3.664 ( -0.024 -1.003 -0.252) 1.035 3.664 ( 0.024 -1.003 -0.252) 1.035 3.755 ( -0.436 -1.658 0.404) 1.761 3.755 ( 0.436 -1.658 0.404) 1.761 3.911 ( -0.162 0.686 -0.128) 0.716 3.911 ( 0.162 0.686 -0.128) 0.716 4.037 ( -0.859 5.540 -0.170) 5.609 4.037 ( 0.859 5.540 -0.170) 5.609 4.251 ( -0.343 -2.789 -0.084) 2.812 4.251 ( 0.343 -2.789 -0.084) 2.812 4.311 ( -1.556 -0.976 -0.809) 2.008 4.311 ( 1.556 -0.976 -0.809) 2.008 4.620 ( -0.836 1.671 2.721) 3.301 4.620 ( 0.836 1.671 2.721) 3.301 4.788 ( -1.087 -0.327 -0.718) 1.343 4.788 ( 1.087 -0.327 -0.718) 1.343 5.525 ( -0.711 -7.267 0.054) 7.301 5.525 ( 0.711 -7.267 0.054) 7.301 5.550 ( -0.579 -7.705 -0.141) 7.728 5.550 ( 0.579 -7.705 -0.141) 7.728 ======================= Grid point 70 (28/54) ======================= q-point: ( 0.00 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 -4.678 -0.787) 4.743 0.666 ( 0.000 4.833 -0.317) 4.843 0.721 ( 0.000 0.468 -0.579) 0.744 0.732 ( 0.000 6.502 -7.300) 9.776 0.895 ( 0.000 -0.017 -9.367) 9.367 0.943 ( 0.000 -0.346 -1.242) 1.289 0.977 ( 0.000 6.025 -1.180) 6.140 0.979 ( 0.000 1.930 -0.422) 1.976 0.991 ( 0.000 3.084 3.408) 4.596 1.068 ( 0.000 0.672 1.662) 1.793 1.103 ( 0.000 4.225 -1.204) 4.394 1.160 ( 0.000 0.776 -3.940) 4.016 1.264 ( 0.000 -1.527 5.834) 6.030 1.282 ( 0.000 -1.373 2.987) 3.287 1.311 ( 0.000 -1.856 1.577) 2.436 1.370 ( 0.000 -0.190 -0.080) 0.206 1.375 ( 0.000 -2.761 -1.203) 3.012 1.394 ( 0.000 3.662 1.754) 4.060 1.408 ( 0.000 1.032 1.398) 1.738 1.445 ( 0.000 11.525 5.329) 12.697 1.547 ( 0.000 -1.332 -4.175) 4.383 1.551 ( 0.000 -2.572 1.739) 3.104 1.624 ( 0.000 -0.586 0.340) 0.678 1.670 ( 0.000 -1.833 2.022) 2.729 1.675 ( 0.000 -0.411 0.187) 0.452 1.702 ( 0.000 -1.590 0.330) 1.624 1.720 ( 0.000 2.300 1.995) 3.044 1.818 ( 0.000 0.571 -1.379) 1.493 1.849 ( 0.000 -2.669 4.427) 5.169 1.954 ( 0.000 -2.081 -7.639) 7.918 2.068 ( 0.000 -0.458 -2.894) 2.930 2.136 ( 0.000 -3.091 2.406) 3.917 2.226 ( 0.000 1.600 2.510) 2.976 2.266 ( 0.000 2.990 1.536) 3.361 2.294 ( 0.000 1.487 3.188) 3.518 2.343 ( 0.000 4.113 0.249) 4.121 2.358 ( 0.000 1.739 -3.570) 3.971 2.378 ( 0.000 3.129 -0.310) 3.144 2.405 ( 0.000 8.081 1.021) 8.145 2.474 ( 0.000 0.042 -0.306) 0.308 2.510 ( 0.000 0.464 -1.897) 1.953 2.542 ( 0.000 -5.160 -2.993) 5.965 2.737 ( 0.000 9.671 0.614) 9.691 2.765 ( 0.000 2.288 0.077) 2.290 2.856 ( 0.000 5.665 -0.269) 5.671 2.922 ( 0.000 9.710 -1.997) 9.913 3.112 ( 0.000 3.224 1.221) 3.447 3.136 ( 0.000 3.845 0.533) 3.882 3.449 ( 0.000 -2.649 0.058) 2.649 3.486 ( 0.000 -1.393 -0.860) 1.637 3.574 ( 0.000 1.206 -0.316) 1.246 3.584 ( 0.000 -0.848 -0.792) 1.160 3.620 ( 0.000 -3.081 0.125) 3.083 3.624 ( 0.000 -3.181 -0.078) 3.182 3.719 ( 0.000 -1.438 0.643) 1.575 3.736 ( 0.000 -1.541 0.411) 1.595 3.914 ( 0.000 0.225 0.044) 0.230 3.920 ( 0.000 -0.008 -0.062) 0.063 4.088 ( 0.000 0.299 0.510) 0.592 4.134 ( 0.000 -0.883 -0.775) 1.174 4.213 ( 0.000 0.861 -0.172) 0.878 4.225 ( 0.000 1.079 -0.607) 1.238 4.259 ( 0.000 0.437 0.830) 0.938 4.324 ( 0.000 -0.353 -0.755) 0.833 4.664 ( 0.000 4.889 2.704) 5.587 4.709 ( 0.000 4.608 0.807) 4.679 4.777 ( 0.000 1.911 -0.473) 1.969 4.815 ( 0.000 1.324 -1.029) 1.677 5.352 ( 0.000 -9.109 -0.074) 9.110 5.357 ( 0.000 -9.516 -0.167) 9.517 5.380 ( 0.000 -9.578 0.192) 9.580 5.385 ( 0.000 -9.915 0.026) 9.915 ======================= Grid point 71 (29/54) ======================= q-point: ( 0.25 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.591 -2.077 0.187) 2.168 0.636 ( -2.589 5.884 1.150) 6.531 0.722 ( 1.347 0.610 -3.760) 4.040 0.761 ( 1.450 2.303 -4.260) 5.055 0.884 ( -1.478 3.504 -5.879) 7.002 0.911 ( -1.631 -0.230 -3.547) 3.911 0.970 ( 0.190 2.088 -0.989) 2.318 0.976 ( -0.090 2.716 1.126) 2.942 1.040 ( 1.560 1.942 -1.758) 3.049 1.066 ( 0.975 2.100 0.184) 2.323 1.103 ( -0.266 2.059 -1.458) 2.537 1.159 ( 0.280 1.139 -1.516) 1.917 1.225 ( -2.731 -1.679 4.178) 5.266 1.280 ( -0.653 1.602 1.099) 2.049 1.315 ( -0.522 -1.316 2.126) 2.555 1.363 ( 1.103 0.067 1.477) 1.845 1.383 ( 0.218 -0.424 0.352) 0.593 1.408 ( 0.964 3.110 1.405) 3.546 1.433 ( 1.254 3.147 1.497) 3.704 1.456 ( 1.506 5.505 3.621) 6.759 1.507 ( -2.753 -1.975 0.955) 3.520 1.544 ( -0.825 -1.447 -1.140) 2.019 1.628 ( 0.069 -0.263 2.702) 2.716 1.663 ( 0.045 -2.905 2.137) 3.607 1.696 ( -0.798 0.594 1.347) 1.675 1.710 ( 0.404 -1.809 1.070) 2.140 1.724 ( 2.127 2.039 -2.103) 3.621 1.790 ( -1.231 -0.902 -1.945) 2.473 1.891 ( 2.759 -1.198 2.292) 3.781 1.953 ( -0.261 -2.096 -5.905) 6.272 2.073 ( 0.648 -0.836 -2.151) 2.397 2.121 ( -1.517 -2.719 2.464) 3.970 2.228 ( 0.341 1.533 0.549) 1.664 2.264 ( -0.563 2.211 -0.722) 2.393 2.292 ( -0.000 1.518 4.531) 4.779 2.320 ( -1.534 -0.213 2.223) 2.709 2.361 ( 0.233 7.308 -1.437) 7.452 2.372 ( -0.326 9.125 0.547) 9.147 2.432 ( 2.069 1.566 -1.662) 3.081 2.484 ( 0.872 -0.086 -0.596) 1.060 2.499 ( -0.915 -0.251 -1.938) 2.158 2.534 ( -0.852 -4.236 -2.562) 5.023 2.748 ( 1.048 8.194 0.110) 8.262 2.767 ( 0.124 2.601 -0.113) 2.606 2.858 ( 0.311 6.834 -0.191) 6.844 2.905 ( -1.632 9.979 -1.459) 10.216 3.116 ( 0.421 3.277 1.145) 3.496 3.133 ( -0.295 3.718 0.657) 3.787 3.455 ( 0.591 -2.552 -0.124) 2.623 3.482 ( -0.522 -1.668 -0.781) 1.915 3.574 ( 0.020 0.956 -0.268) 0.993 3.580 ( -0.286 -0.469 -0.553) 0.779 3.622 ( 0.139 -3.082 0.018) 3.086 3.624 ( -0.006 -3.145 -0.087) 3.147 3.721 ( 0.254 -1.457 0.594) 1.594 3.733 ( -0.271 -1.527 0.430) 1.609 3.915 ( 0.053 0.196 0.028) 0.204 3.918 ( -0.105 0.035 -0.046) 0.120 4.094 ( 0.629 0.255 0.376) 0.776 4.126 ( -0.811 -0.426 -0.459) 1.024 4.214 ( 0.076 0.808 -0.154) 0.826 4.220 ( -0.299 0.841 -0.285) 0.937 4.274 ( 1.335 0.206 0.148) 1.359 4.318 ( -0.683 -0.330 -0.716) 1.043 4.669 ( 0.559 4.895 2.419) 5.489 4.700 ( -0.812 4.683 1.095) 4.877 4.784 ( 0.637 1.829 -0.583) 2.022 4.810 ( -0.530 1.407 -0.965) 1.787 5.354 ( 0.263 -9.245 -0.013) 9.249 5.362 ( 0.382 -9.614 -0.304) 9.626 5.376 ( -0.274 -9.549 0.283) 9.557 5.384 ( -0.180 -9.869 -0.025) 9.871 ======================= Grid point 72 (30/54) ======================= q-point: (-0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -1.618 2.913 1.669) 3.726 0.595 ( 1.618 2.913 1.669) 3.726 0.758 ( -1.852 0.492 -4.018) 4.451 0.758 ( 1.852 0.492 -4.018) 4.451 0.880 ( -1.477 2.603 -4.092) 5.070 0.880 ( 1.477 2.603 -4.092) 5.070 0.975 ( -0.257 0.810 0.676) 1.086 0.975 ( 0.257 0.810 0.676) 1.086 1.060 ( -1.613 3.029 -6.247) 7.127 1.060 ( 1.613 3.029 -6.247) 7.127 1.132 ( -2.925 -0.758 3.848) 4.893 1.132 ( 2.925 -0.758 3.848) 4.893 1.233 ( -2.965 2.388 -0.824) 3.895 1.233 ( 2.965 2.388 -0.824) 3.895 1.341 ( -2.435 -0.718 3.205) 4.088 1.341 ( 2.435 -0.718 3.205) 4.088 1.411 ( -1.194 3.670 1.374) 4.096 1.411 ( 1.194 3.670 1.374) 4.096 1.449 ( -1.423 0.161 1.600) 2.147 1.449 ( 1.423 0.161 1.600) 2.147 1.515 ( -2.358 0.136 0.469) 2.409 1.515 ( 2.358 0.136 0.469) 2.409 1.640 ( -1.451 -0.904 5.224) 5.497 1.640 ( 1.451 -0.904 5.224) 5.497 1.703 ( -0.892 -1.243 -1.156) 1.917 1.703 ( 0.892 -1.243 -1.156) 1.917 1.766 ( -1.800 0.283 -2.676) 3.237 1.766 ( 1.800 0.283 -2.676) 3.237 1.935 ( -1.820 -1.640 -1.402) 2.822 1.935 ( 1.820 -1.640 -1.402) 2.822 2.092 ( -1.392 -1.787 0.320) 2.287 2.092 ( 1.392 -1.787 0.320) 2.287 2.243 ( -1.292 1.497 -1.690) 2.601 2.243 ( 1.292 1.497 -1.690) 2.601 2.300 ( -0.776 0.504 4.889) 4.976 2.300 ( 0.776 0.504 4.889) 4.976 2.366 ( -0.305 9.519 -0.044) 9.524 2.366 ( 0.305 9.519 -0.044) 9.524 2.468 ( -1.760 0.077 -2.250) 2.858 2.468 ( 1.760 0.077 -2.250) 2.858 2.512 ( -1.400 -2.393 -1.545) 3.174 2.512 ( 1.400 -2.393 -1.545) 3.174 2.765 ( -0.519 4.616 -0.386) 4.661 2.765 ( 0.519 4.616 -0.386) 4.661 2.874 ( -1.490 9.334 -0.466) 9.463 2.874 ( 1.490 9.334 -0.466) 9.463 3.125 ( -0.506 3.460 0.925) 3.617 3.125 ( 0.506 3.460 0.925) 3.617 3.469 ( -0.813 -2.203 -0.504) 2.402 3.469 ( 0.813 -2.203 -0.504) 2.402 3.576 ( -0.163 0.313 -0.283) 0.452 3.576 ( 0.163 0.313 -0.283) 0.452 3.624 ( -0.080 -3.097 -0.078) 3.099 3.624 ( 0.080 -3.097 -0.078) 3.099 3.727 ( -0.368 -1.494 0.498) 1.617 3.727 ( 0.368 -1.494 0.498) 1.617 3.916 ( -0.109 0.122 -0.009) 0.164 3.916 ( 0.109 0.122 -0.009) 0.164 4.109 ( -0.947 0.074 0.027) 0.951 4.109 ( 0.947 0.074 0.027) 0.951 4.216 ( -0.181 0.733 -0.148) 0.770 4.216 ( 0.181 0.733 -0.148) 0.770 4.300 ( -1.262 -0.173 -0.482) 1.362 4.300 ( 1.262 -0.173 -0.482) 1.362 4.683 ( -0.942 4.833 1.754) 5.227 4.683 ( 0.942 4.833 1.754) 5.227 4.798 ( -0.793 1.614 -0.793) 1.966 4.798 ( 0.793 1.614 -0.793) 1.966 5.361 ( -0.433 -9.474 -0.069) 9.484 5.361 ( 0.433 -9.474 -0.069) 9.484 5.378 ( -0.429 -9.741 0.023) 9.750 5.378 ( 0.429 -9.741 0.023) 9.750 ======================= Grid point 75 (31/54) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 -1.425 -0.306) 1.457 0.612 ( 0.000 -5.005 -4.932) 7.027 0.797 ( 0.000 1.482 -2.956) 3.307 0.807 ( 0.000 2.801 0.505) 2.846 0.884 ( 0.000 -0.098 0.104) 0.143 0.912 ( 0.000 -1.269 1.568) 2.017 0.999 ( 0.000 1.840 1.228) 2.212 1.053 ( 0.000 3.014 5.811) 6.546 1.114 ( 0.000 2.489 2.712) 3.681 1.123 ( 0.000 3.648 -5.135) 6.299 1.175 ( 0.000 1.481 -1.793) 2.326 1.191 ( 0.000 2.837 0.299) 2.853 1.239 ( 0.000 0.465 4.636) 4.660 1.264 ( 0.000 -0.790 0.660) 1.029 1.289 ( 0.000 -0.866 -5.279) 5.350 1.303 ( 0.000 -1.386 2.382) 2.755 1.359 ( 0.000 0.552 3.421) 3.465 1.388 ( 0.000 -3.909 2.901) 4.868 1.429 ( 0.000 1.837 0.104) 1.840 1.509 ( 0.000 -2.416 -0.038) 2.416 1.543 ( 0.000 -0.977 -3.109) 3.259 1.562 ( 0.000 0.137 -0.900) 0.911 1.595 ( 0.000 -1.572 0.736) 1.736 1.619 ( 0.000 -3.052 3.148) 4.384 1.697 ( 0.000 3.626 -3.493) 5.034 1.738 ( 0.000 4.843 -1.292) 5.013 1.811 ( 0.000 3.966 -3.292) 5.154 1.833 ( 0.000 0.438 0.498) 0.663 1.855 ( 0.000 5.561 3.417) 6.528 1.879 ( 0.000 -4.868 -6.735) 8.310 2.039 ( 0.000 -6.452 -0.024) 6.452 2.059 ( 0.000 -0.702 -5.272) 5.319 2.227 ( 0.000 -1.942 1.375) 2.379 2.260 ( 0.000 -2.960 3.123) 4.303 2.299 ( 0.000 -0.196 -0.612) 0.643 2.312 ( 0.000 1.146 4.483) 4.627 2.415 ( 0.000 2.906 -1.677) 3.356 2.450 ( 0.000 -0.539 0.217) 0.581 2.453 ( 0.000 -2.862 -1.041) 3.045 2.490 ( 0.000 -0.629 -1.148) 1.309 2.599 ( 0.000 9.279 1.659) 9.426 2.607 ( 0.000 9.003 0.917) 9.049 2.785 ( 0.000 -0.481 0.999) 1.109 2.802 ( 0.000 -0.570 0.342) 0.665 3.054 ( 0.000 11.071 0.054) 11.071 3.130 ( 0.000 10.225 -1.689) 10.364 3.171 ( 0.000 3.140 0.798) 3.240 3.215 ( 0.000 4.190 -0.353) 4.205 3.397 ( 0.000 -1.914 0.029) 1.914 3.433 ( 0.000 -3.188 -1.015) 3.346 3.538 ( 0.000 -5.516 0.026) 5.516 3.538 ( 0.000 -5.703 -0.016) 5.703 3.599 ( 0.000 1.741 -0.226) 1.756 3.612 ( 0.000 2.265 -0.495) 2.319 3.682 ( 0.000 -2.221 0.483) 2.273 3.700 ( 0.000 -2.118 0.132) 2.122 3.927 ( 0.000 1.080 0.086) 1.084 3.929 ( 0.000 1.579 0.010) 1.579 4.040 ( 0.000 -3.805 0.402) 3.826 4.066 ( 0.000 -4.530 -0.268) 4.538 4.262 ( 0.000 2.512 -0.153) 2.517 4.268 ( 0.000 1.826 -0.244) 1.842 4.275 ( 0.000 1.315 0.591) 1.442 4.320 ( 0.000 -0.197 -0.624) 0.654 4.791 ( 0.000 8.027 1.370) 8.143 4.823 ( 0.000 7.083 0.300) 7.089 4.846 ( 0.000 5.327 -0.285) 5.334 4.874 ( 0.000 4.886 -0.791) 4.949 5.163 ( 0.000 -10.135 -0.190) 10.137 5.165 ( 0.000 -9.857 -0.240) 9.860 5.182 ( 0.000 -10.758 0.233) 10.761 5.188 ( 0.000 -9.927 0.079) 9.927 ======================= Grid point 76 (32/54) ======================= q-point: ( 0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 3.991 -0.620 -0.402) 4.059 0.635 ( 2.296 -3.843 -4.848) 6.599 0.753 ( -4.371 1.729 0.269) 4.708 0.780 ( -2.303 -0.629 -1.916) 3.061 0.886 ( 0.430 0.358 -0.461) 0.725 0.925 ( 0.139 0.818 0.919) 1.238 0.974 ( -1.176 0.609 3.551) 3.790 1.033 ( -2.262 1.482 4.655) 5.383 1.103 ( -0.386 2.541 1.851) 3.168 1.135 ( -0.853 0.624 -2.025) 2.284 1.166 ( 1.006 5.159 -2.711) 5.914 1.214 ( 0.916 4.282 -0.477) 4.405 1.228 ( 1.109 1.188 0.753) 1.791 1.278 ( 1.610 -0.964 2.034) 2.768 1.315 ( 0.557 0.655 0.608) 1.053 1.321 ( 0.748 -2.684 -1.210) 3.038 1.364 ( 0.203 -1.188 2.826) 3.073 1.400 ( 0.924 -0.932 -0.320) 1.351 1.413 ( 0.085 -0.479 3.132) 3.169 1.495 ( -1.965 -2.050 1.854) 3.392 1.523 ( -0.806 -0.294 -3.631) 3.731 1.536 ( -1.860 0.448 -1.882) 2.683 1.604 ( -0.094 -2.344 0.689) 2.445 1.622 ( 0.225 -3.218 2.044) 3.819 1.720 ( 1.825 3.431 -2.755) 4.763 1.738 ( 0.104 3.933 -1.802) 4.327 1.802 ( -0.432 1.703 -1.629) 2.396 1.824 ( -0.470 6.790 0.312) 6.813 1.881 ( 1.205 -0.467 -0.206) 1.309 1.887 ( 0.938 -2.971 -4.867) 5.778 2.034 ( -0.071 -4.750 -1.218) 4.904 2.060 ( -0.287 -1.940 -3.171) 3.728 2.230 ( 0.434 -1.110 1.005) 1.559 2.271 ( 0.963 -2.953 3.147) 4.422 2.279 ( -1.611 0.486 0.269) 1.704 2.310 ( -0.528 0.003 4.278) 4.310 2.415 ( 0.228 2.259 -1.808) 2.903 2.442 ( -0.889 -1.374 -1.786) 2.422 2.462 ( 0.986 -1.002 0.314) 1.441 2.488 ( -0.237 -1.133 -0.574) 1.293 2.600 ( 0.076 9.265 1.566) 9.397 2.605 ( -0.153 9.069 1.061) 9.133 2.787 ( 0.267 -0.552 0.830) 1.032 2.800 ( -0.227 -0.634 0.377) 0.772 3.066 ( 1.250 11.162 -0.192) 11.233 3.120 ( -1.032 10.789 -1.411) 10.930 3.177 ( 0.639 2.954 0.585) 3.078 3.209 ( -0.689 3.928 -0.228) 3.995 3.402 ( 0.473 -2.131 -0.132) 2.187 3.427 ( -0.621 -3.043 -0.868) 3.225 3.537 ( -0.014 -5.517 0.024) 5.517 3.538 ( -0.031 -5.656 -0.007) 5.657 3.601 ( 0.219 1.803 -0.244) 1.832 3.611 ( -0.171 2.172 -0.432) 2.221 3.685 ( 0.279 -2.194 0.429) 2.253 3.698 ( -0.269 -2.121 0.181) 2.146 3.927 ( 0.020 1.187 0.077) 1.189 3.929 ( -0.032 1.514 0.037) 1.515 4.043 ( 0.387 -3.935 0.287) 3.965 4.062 ( -0.419 -4.439 -0.182) 4.463 4.262 ( 0.043 2.437 -0.069) 2.439 4.266 ( -0.109 2.490 0.012) 2.492 4.284 ( 0.808 0.635 0.126) 1.035 4.315 ( -0.569 -0.123 -0.534) 0.790 4.795 ( 0.430 7.924 1.218) 8.028 4.817 ( -0.556 7.255 0.477) 7.292 4.851 ( 0.469 5.246 -0.387) 5.281 4.870 ( -0.400 4.933 -0.732) 5.003 5.165 ( 0.155 -10.002 -0.183) 10.005 5.167 ( 0.156 -10.171 -0.307) 10.177 5.181 ( -0.087 -10.478 0.270) 10.482 5.186 ( -0.206 -10.095 0.099) 10.097 ======================= Grid point 77 (33/54) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -4.438 1.127 -1.763) 4.906 0.632 ( 4.438 1.127 -1.763) 4.906 0.724 ( -2.908 -3.320 -1.430) 4.639 0.724 ( 2.908 -3.320 -1.430) 4.639 0.904 ( -1.468 1.833 -0.201) 2.356 0.904 ( 1.468 1.833 -0.201) 2.356 0.989 ( -2.105 -0.256 4.820) 5.266 0.989 ( 2.105 -0.256 4.820) 5.266 1.108 ( -1.020 2.032 0.897) 2.444 1.108 ( 1.020 2.032 0.897) 2.444 1.202 ( -1.757 5.491 -3.789) 6.899 1.202 ( 1.757 5.491 -3.789) 6.899 1.273 ( -2.840 -0.102 1.682) 3.302 1.273 ( 2.840 -0.102 1.682) 3.302 1.321 ( -2.313 -0.775 2.728) 3.660 1.321 ( 2.313 -0.775 2.728) 3.660 1.378 ( -2.210 -0.884 -1.762) 2.962 1.378 ( 2.210 -0.884 -1.762) 2.962 1.462 ( -2.796 -1.351 3.493) 4.673 1.462 ( 2.796 -1.351 3.493) 4.673 1.509 ( -0.191 -0.092 -2.918) 2.925 1.509 ( 0.191 -0.092 -2.918) 2.925 1.613 ( -0.890 -2.981 0.771) 3.205 1.613 ( 0.890 -2.981 0.771) 3.205 1.739 ( -0.256 3.185 -2.078) 3.811 1.739 ( 0.256 3.185 -2.078) 3.811 1.810 ( -1.027 4.182 -0.970) 4.414 1.810 ( 1.027 4.182 -0.970) 4.414 1.895 ( -0.364 -1.813 -2.656) 3.237 1.895 ( 0.364 -1.813 -2.656) 3.237 2.045 ( -1.062 -3.023 -1.617) 3.589 2.045 ( 1.062 -3.023 -1.617) 3.589 2.248 ( -1.523 -0.072 0.182) 1.536 2.248 ( 1.523 -0.072 0.182) 1.536 2.293 ( -1.210 -1.533 4.275) 4.700 2.293 ( 1.210 -1.533 4.275) 4.700 2.425 ( -0.829 0.663 -2.045) 2.304 2.425 ( 0.829 0.663 -2.045) 2.304 2.479 ( -0.765 -1.343 0.045) 1.547 2.479 ( 0.765 -1.343 0.045) 1.547 2.602 ( -0.155 9.196 1.336) 9.293 2.602 ( 0.155 9.196 1.336) 9.293 2.794 ( -0.391 -0.654 0.540) 0.935 2.794 ( 0.391 -0.654 0.540) 0.935 3.094 ( -1.649 11.188 -0.777) 11.335 3.094 ( 1.649 11.188 -0.777) 11.335 3.192 ( -0.984 3.328 0.126) 3.473 3.192 ( 0.984 3.328 0.126) 3.473 3.414 ( -0.776 -2.622 -0.507) 2.781 3.414 ( 0.776 -2.622 -0.507) 2.781 3.537 ( -0.015 -5.566 0.013) 5.566 3.537 ( 0.015 -5.566 0.013) 5.566 3.606 ( -0.278 1.972 -0.317) 2.017 3.606 ( 0.278 1.972 -0.317) 2.017 3.691 ( -0.385 -2.145 0.303) 2.201 3.691 ( 0.385 -2.145 0.303) 2.201 3.928 ( -0.053 1.370 0.067) 1.373 3.928 ( 0.053 1.370 0.067) 1.373 4.053 ( -0.570 -4.207 0.038) 4.246 4.053 ( 0.570 -4.207 0.038) 4.246 4.264 ( -0.123 2.584 0.024) 2.587 4.264 ( 0.123 2.584 0.024) 2.587 4.301 ( -0.922 0.129 -0.274) 0.971 4.301 ( 0.922 0.129 -0.274) 0.971 4.805 ( -0.662 7.628 0.854) 7.704 4.805 ( 0.662 7.628 0.854) 7.704 4.861 ( -0.580 5.068 -0.575) 5.133 4.861 ( 0.580 5.068 -0.575) 5.133 5.168 ( -0.142 -10.162 -0.267) 10.167 5.168 ( 0.142 -10.162 -0.267) 10.167 5.182 ( -0.193 -10.245 0.205) 10.249 5.182 ( 0.193 -10.245 0.205) 10.249 ======================= Grid point 80 (34/54) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.000 -3.226 -2.464) 4.060 0.525 ( 0.000 3.226 -2.464) 4.060 0.816 ( 0.000 -0.648 -0.388) 0.755 0.816 ( 0.000 0.648 -0.388) 0.755 0.894 ( 0.000 -0.760 2.219) 2.346 0.894 ( 0.000 0.760 2.219) 2.346 1.058 ( 0.000 -2.903 5.603) 6.310 1.058 ( 0.000 2.903 5.603) 6.310 1.135 ( 0.000 -0.065 -1.011) 1.013 1.135 ( 0.000 0.065 -1.011) 1.013 1.208 ( 0.000 -1.426 0.738) 1.606 1.208 ( 0.000 1.426 0.738) 1.606 1.246 ( 0.000 -1.383 2.403) 2.773 1.246 ( 0.000 1.383 2.403) 2.773 1.285 ( 0.000 -1.266 -1.537) 1.991 1.285 ( 0.000 1.266 -1.537) 1.991 1.376 ( 0.000 -1.041 2.126) 2.367 1.376 ( 0.000 1.041 2.126) 2.367 1.475 ( 0.000 -1.601 1.733) 2.359 1.475 ( 0.000 1.601 1.733) 2.359 1.521 ( 0.000 -1.595 -3.770) 4.093 1.521 ( 0.000 1.595 -3.770) 4.093 1.584 ( 0.000 -0.383 -0.035) 0.385 1.584 ( 0.000 0.383 -0.035) 0.385 1.776 ( 0.000 -4.676 -5.353) 7.108 1.776 ( 0.000 4.676 -5.353) 7.108 1.827 ( 0.000 -1.112 -2.307) 2.561 1.827 ( 0.000 1.112 -2.307) 2.561 1.888 ( 0.000 -5.983 -3.052) 6.717 1.888 ( 0.000 5.983 -3.052) 6.717 2.012 ( 0.000 -4.958 -2.032) 5.358 2.012 ( 0.000 4.958 -2.032) 5.358 2.205 ( 0.000 -1.062 2.827) 3.020 2.205 ( 0.000 1.062 2.827) 3.020 2.314 ( 0.000 -0.748 2.993) 3.085 2.314 ( 0.000 0.748 2.993) 3.085 2.433 ( 0.000 -0.666 0.751) 1.004 2.433 ( 0.000 0.666 0.751) 1.004 2.465 ( 0.000 -1.852 -1.220) 2.218 2.465 ( 0.000 1.852 -1.220) 2.218 2.736 ( 0.000 -3.791 1.443) 4.056 2.736 ( 0.000 3.791 1.443) 4.056 2.748 ( 0.000 -4.159 0.936) 4.263 2.748 ( 0.000 4.159 0.936) 4.263 3.188 ( 0.000 -1.625 -0.206) 1.638 3.188 ( 0.000 1.625 -0.206) 1.638 3.272 ( 0.000 -0.504 -1.371) 1.461 3.272 ( 0.000 0.504 -1.371) 1.461 3.420 ( 0.000 -4.968 0.120) 4.970 3.420 ( 0.000 4.968 0.120) 4.970 3.421 ( 0.000 -4.324 0.089) 4.325 3.421 ( 0.000 4.324 0.089) 4.325 3.638 ( 0.000 -2.192 0.109) 2.195 3.638 ( 0.000 2.192 0.109) 2.195 3.657 ( 0.000 -2.295 -0.311) 2.316 3.657 ( 0.000 2.295 -0.311) 2.316 3.965 ( 0.000 -1.888 -0.099) 1.891 3.965 ( 0.000 1.888 -0.099) 1.891 3.986 ( 0.000 -2.544 0.259) 2.557 3.986 ( 0.000 2.544 0.259) 2.557 4.282 ( 0.000 -0.167 0.041) 0.171 4.282 ( 0.000 0.167 0.041) 0.171 4.308 ( 0.000 -1.231 -0.123) 1.237 4.308 ( 0.000 1.231 -0.123) 1.237 4.963 ( 0.000 -7.096 0.032) 7.096 4.963 ( 0.000 7.096 0.032) 7.096 4.975 ( 0.000 -1.558 -0.106) 1.562 4.975 ( 0.000 1.558 -0.106) 1.562 4.991 ( 0.000 -2.225 0.245) 2.239 4.991 ( 0.000 2.225 0.245) 2.239 5.011 ( 0.000 -6.361 -0.190) 6.364 5.011 ( 0.000 6.361 -0.190) 6.364 ======================= Grid point 82 (35/54) ======================= q-point: ( 0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 4.138 -2.653 -2.275) 5.416 0.565 ( 4.138 2.653 -2.275) 5.416 0.765 ( -4.806 -0.444 -1.138) 4.959 0.765 ( -4.806 0.444 -1.138) 4.959 0.914 ( 1.731 -1.663 2.870) 3.742 0.914 ( 1.731 1.663 2.870) 3.742 1.013 ( -3.512 -2.679 4.595) 6.374 1.013 ( -3.512 2.679 4.595) 6.374 1.160 ( 1.671 -0.592 0.403) 1.818 1.160 ( 1.671 0.592 0.403) 1.818 1.200 ( -0.518 -2.296 1.043) 2.574 1.200 ( -0.518 2.296 1.043) 2.574 1.255 ( 1.331 -1.255 2.678) 3.243 1.255 ( 1.331 1.255 2.678) 3.243 1.317 ( 0.427 -1.774 -0.258) 1.843 1.317 ( 0.427 1.774 -0.258) 1.843 1.367 ( 1.223 -3.424 0.282) 3.647 1.367 ( 1.223 3.424 0.282) 3.647 1.474 ( -1.396 -2.949 -1.302) 3.513 1.474 ( -1.396 2.949 -1.302) 3.513 1.513 ( 0.503 -2.607 -1.271) 2.944 1.513 ( 0.503 2.607 -1.271) 2.944 1.575 ( -1.149 -1.271 0.222) 1.728 1.575 ( -1.149 1.271 0.222) 1.728 1.783 ( 0.645 -3.851 -5.343) 6.617 1.783 ( 0.645 3.851 -5.343) 6.617 1.813 ( -1.047 -1.886 -3.731) 4.309 1.813 ( -1.047 1.886 -3.731) 4.309 1.915 ( 2.421 -4.064 -1.968) 5.124 1.915 ( 2.421 4.064 -1.968) 5.124 1.999 ( -1.422 -4.635 -1.860) 5.192 1.999 ( -1.422 4.635 -1.860) 5.192 2.221 ( 1.640 -1.201 2.844) 3.496 2.221 ( 1.640 1.201 2.844) 3.496 2.297 ( -1.675 -1.037 2.894) 3.501 2.297 ( -1.675 1.037 2.894) 3.501 2.439 ( 0.540 -0.883 0.617) 1.205 2.439 ( 0.540 0.883 0.617) 1.205 2.461 ( -0.410 -1.654 -0.760) 1.866 2.461 ( -0.410 1.654 -0.760) 1.866 2.737 ( 0.168 -3.910 1.328) 4.133 2.737 ( 0.168 3.910 1.328) 4.133 2.746 ( -0.217 -4.184 0.973) 4.301 2.746 ( -0.217 4.184 0.973) 4.301 3.201 ( 1.317 -1.424 -0.411) 1.982 3.201 ( 1.317 1.424 -0.411) 1.982 3.260 ( -1.246 -0.644 -1.228) 1.864 3.260 ( -1.246 0.644 -1.228) 1.864 3.420 ( -0.001 -4.892 0.113) 4.893 3.420 ( -0.001 4.892 0.113) 4.893 3.421 ( -0.036 -4.444 0.090) 4.445 3.421 ( -0.036 4.444 0.090) 4.445 3.641 ( 0.299 -2.204 0.056) 2.225 3.641 ( 0.299 2.204 0.056) 2.225 3.654 ( -0.262 -2.276 -0.239) 2.303 3.654 ( -0.262 2.276 -0.239) 2.303 3.968 ( 0.308 -1.997 -0.052) 2.021 3.968 ( 0.308 1.997 -0.052) 2.021 3.983 ( -0.332 -2.458 0.202) 2.489 3.983 ( -0.332 2.458 0.202) 2.489 4.287 ( 0.435 -0.352 0.010) 0.559 4.287 ( 0.435 0.352 0.010) 0.559 4.305 ( -0.350 -1.091 -0.105) 1.151 4.305 ( -0.350 1.091 -0.105) 1.151 4.965 ( 0.219 -6.873 0.018) 6.876 4.965 ( 0.219 6.873 0.018) 6.876 4.974 ( -0.151 -3.847 -0.093) 3.851 4.974 ( -0.151 3.847 -0.093) 3.851 4.993 ( 0.255 -3.974 0.187) 3.986 4.993 ( 0.255 3.974 0.187) 3.986 5.008 ( -0.358 -6.239 -0.131) 6.251 5.008 ( -0.358 6.239 -0.131) 6.251 ======================= Grid point 84 (36/54) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -5.498 -2.167 -1.863) 6.196 0.662 ( -3.533 -0.511 -1.863) 4.027 0.662 ( 3.533 0.511 -1.863) 4.027 0.662 ( 5.498 2.167 -1.863) 6.196 0.954 ( -2.504 -2.759 3.715) 5.262 0.954 ( 1.391 -2.556 3.715) 4.719 0.954 ( -1.391 2.556 3.715) 4.719 0.954 ( 2.504 2.759 3.715) 5.262 1.186 ( -0.419 -5.114 2.075) 5.535 1.186 ( 0.170 -5.111 2.075) 5.518 1.186 ( -0.170 5.111 2.075) 5.518 1.186 ( 0.419 5.114 2.075) 5.535 1.288 ( -2.150 -2.436 1.137) 3.442 1.288 ( 2.146 -2.435 1.137) 3.439 1.288 ( -2.146 2.435 1.137) 3.439 1.288 ( 2.150 2.436 1.137) 3.442 1.424 ( -3.151 -3.336 -2.221) 5.099 1.424 ( 1.518 -3.037 -2.221) 4.058 1.424 ( -1.518 3.037 -2.221) 4.058 1.424 ( 3.151 3.336 -2.221) 5.099 1.543 ( -1.809 -3.899 0.163) 4.302 1.543 ( 1.304 -3.849 0.163) 4.067 1.543 ( -1.304 3.849 0.163) 4.067 1.543 ( 1.809 3.899 0.163) 4.302 1.796 ( -0.717 -3.298 -4.901) 5.950 1.796 ( 0.655 -3.294 -4.901) 5.942 1.796 ( -0.655 3.294 -4.901) 5.942 1.796 ( 0.717 3.298 -4.901) 5.950 1.962 ( -1.984 -5.560 -1.594) 6.115 1.962 ( 1.394 -5.515 -1.594) 5.907 1.962 ( -1.394 5.515 -1.594) 5.907 1.962 ( 1.984 5.560 -1.594) 6.115 2.259 ( -2.252 -1.349 2.841) 3.868 2.259 ( 0.478 -0.781 2.841) 2.985 2.259 ( -0.478 0.781 2.841) 2.985 2.259 ( 2.252 1.349 2.841) 3.868 2.450 ( -0.578 -1.572 0.078) 1.677 2.450 ( 0.463 -1.563 0.078) 1.632 2.450 ( -0.463 1.563 0.078) 1.632 2.450 ( 0.578 1.572 0.078) 1.677 2.741 ( -0.243 -4.889 1.111) 5.019 2.741 ( 0.238 -4.889 1.111) 5.019 2.741 ( -0.238 4.889 1.111) 5.019 2.741 ( 0.243 4.889 1.111) 5.019 3.231 ( -1.757 -1.078 -0.851) 2.230 3.231 ( 0.349 -0.648 -0.851) 1.125 3.231 ( -0.349 0.648 -0.851) 1.125 3.231 ( 1.757 1.078 -0.851) 2.230 3.420 ( -0.023 -4.784 0.099) 4.785 3.420 ( 0.023 -4.784 0.099) 4.785 3.420 ( -0.023 4.784 0.099) 4.785 3.420 ( 0.023 4.784 0.099) 4.785 3.648 ( -0.394 -2.246 -0.082) 2.282 3.648 ( 0.393 -2.246 -0.082) 2.282 3.648 ( -0.393 2.246 -0.082) 2.282 3.648 ( 0.394 2.246 -0.082) 2.282 3.975 ( -0.312 -3.427 0.070) 3.441 3.975 ( 0.277 -3.426 0.070) 3.438 3.975 ( -0.277 3.426 0.070) 3.438 3.975 ( 0.312 3.427 0.070) 3.441 4.296 ( -0.534 -0.786 -0.053) 0.951 4.296 ( 0.473 -0.776 -0.053) 0.910 4.296 ( -0.473 0.776 -0.053) 0.910 4.296 ( 0.534 0.786 -0.053) 0.951 4.970 ( -0.248 -6.781 -0.032) 6.786 4.970 ( 0.245 -6.781 -0.032) 6.785 4.970 ( -0.245 6.781 -0.032) 6.785 4.970 ( 0.248 6.781 -0.032) 6.786 5.000 ( -0.448 -5.769 0.022) 5.786 5.000 ( 0.446 -5.769 0.022) 5.786 5.000 ( -0.446 5.769 0.022) 5.786 5.000 ( 0.448 5.769 0.022) 5.786 ======================= Grid point 110 (37/54) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 0.000 9.170) 9.170 0.549 ( 0.000 0.000 -5.175) 5.175 0.552 ( 0.000 0.000 2.440) 2.440 0.584 ( 0.000 0.000 13.964) 13.964 0.657 ( 0.000 0.000 -5.833) 5.833 0.752 ( 0.000 0.000 -0.847) 0.847 0.801 ( 0.000 0.000 5.600) 5.600 0.864 ( 0.000 0.000 -2.365) 2.365 0.972 ( 0.000 0.000 7.355) 7.355 0.979 ( 0.000 0.000 -1.399) 1.399 1.081 ( 0.000 0.000 -8.494) 8.494 1.103 ( 0.000 0.000 2.036) 2.036 1.237 ( 0.000 0.000 4.706) 4.706 1.272 ( 0.000 0.000 -1.898) 1.898 1.306 ( 0.000 0.000 -1.091) 1.091 1.326 ( 0.000 0.000 -5.163) 5.163 1.363 ( 0.000 0.000 7.484) 7.484 1.441 ( 0.000 0.000 -2.171) 2.171 1.455 ( 0.000 0.000 1.767) 1.767 1.488 ( 0.000 0.000 -1.420) 1.420 1.491 ( 0.000 0.000 5.298) 5.298 1.510 ( 0.000 0.000 1.087) 1.087 1.515 ( 0.000 0.000 4.862) 4.862 1.564 ( 0.000 0.000 -6.414) 6.414 1.670 ( 0.000 0.000 -9.219) 9.219 1.688 ( 0.000 0.000 -11.403) 11.403 1.702 ( 0.000 0.000 7.780) 7.780 1.832 ( 0.000 0.000 -1.285) 1.285 1.832 ( 0.000 0.000 -1.459) 1.459 1.855 ( 0.000 0.000 -8.540) 8.540 1.895 ( 0.000 0.000 1.005) 1.005 1.897 ( 0.000 0.000 0.702) 0.702 2.127 ( 0.000 0.000 1.342) 1.342 2.139 ( 0.000 0.000 -0.124) 0.124 2.227 ( 0.000 0.000 1.239) 1.239 2.238 ( 0.000 0.000 0.123) 0.123 2.294 ( 0.000 0.000 6.391) 6.391 2.301 ( 0.000 0.000 3.911) 3.911 2.332 ( 0.000 0.000 0.926) 0.926 2.404 ( 0.000 0.000 -5.790) 5.790 2.558 ( 0.000 0.000 5.987) 5.987 2.641 ( 0.000 0.000 -3.172) 3.172 2.711 ( 0.000 0.000 1.159) 1.159 2.729 ( 0.000 0.000 -0.945) 0.945 2.779 ( 0.000 0.000 0.415) 0.415 2.780 ( 0.000 0.000 0.225) 0.225 2.911 ( 0.000 0.000 0.406) 0.406 2.941 ( 0.000 0.000 -2.685) 2.685 3.446 ( 0.000 0.000 0.569) 0.569 3.450 ( 0.000 0.000 0.117) 0.117 3.658 ( 0.000 0.000 -0.035) 0.035 3.659 ( 0.000 0.000 -0.121) 0.121 3.724 ( 0.000 0.000 1.704) 1.704 3.751 ( 0.000 0.000 -1.080) 1.080 3.824 ( 0.000 0.000 0.099) 0.099 3.830 ( 0.000 0.000 -0.687) 0.687 3.849 ( 0.000 0.000 0.127) 0.127 3.851 ( 0.000 0.000 -0.130) 0.130 3.864 ( 0.000 0.000 0.256) 0.256 3.869 ( 0.000 0.000 -0.280) 0.280 4.289 ( 0.000 0.000 1.299) 1.299 4.309 ( 0.000 0.000 -0.833) 0.833 4.328 ( 0.000 0.000 1.739) 1.739 4.368 ( 0.000 0.000 -2.538) 2.538 4.660 ( 0.000 0.000 2.497) 2.497 4.702 ( 0.000 0.000 -2.120) 2.120 4.815 ( 0.000 0.000 1.112) 1.112 4.833 ( 0.000 0.000 -0.816) 0.816 5.656 ( 0.000 0.000 0.391) 0.391 5.664 ( 0.000 0.000 -0.403) 0.403 5.710 ( 0.000 0.000 0.098) 0.098 5.711 ( 0.000 0.000 -0.005) 0.005 ======================= Grid point 111 (38/54) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -1.085 0.000 9.109) 9.174 0.499 ( -3.948 0.000 -0.059) 3.948 0.572 ( 0.688 0.000 -4.129) 4.186 0.614 ( 3.125 0.000 12.664) 13.044 0.644 ( -1.843 0.000 -7.688) 7.906 0.738 ( -1.824 0.000 2.865) 3.396 0.823 ( 2.532 0.000 5.136) 5.726 0.869 ( 0.356 0.000 -1.741) 1.777 0.979 ( 0.433 0.000 -4.108) 4.131 0.997 ( 2.612 0.000 8.220) 8.625 1.056 ( -2.460 0.000 -8.591) 8.936 1.097 ( -0.957 0.000 4.372) 4.476 1.248 ( 0.349 0.000 1.020) 1.078 1.254 ( -1.946 0.000 -0.943) 2.162 1.287 ( 0.626 0.000 -2.229) 2.315 1.339 ( -0.018 0.000 0.977) 0.977 1.385 ( 2.164 0.000 7.228) 7.545 1.447 ( 1.091 0.000 -0.630) 1.260 1.453 ( -0.459 0.000 3.214) 3.247 1.502 ( -0.300 0.000 2.863) 2.879 1.510 ( 0.430 0.000 -5.184) 5.201 1.516 ( -0.356 0.000 3.730) 3.747 1.538 ( 4.280 0.000 3.968) 5.837 1.579 ( 1.623 0.000 -8.121) 8.282 1.655 ( -1.565 0.000 -9.157) 9.290 1.681 ( -1.875 0.000 7.029) 7.275 1.703 ( 1.927 0.000 -10.756) 10.927 1.833 ( -2.368 0.000 -8.764) 9.079 1.833 ( 0.139 0.000 -1.359) 1.366 1.833 ( 0.128 0.000 -1.432) 1.437 1.887 ( -0.603 0.000 0.260) 0.657 1.891 ( -0.491 0.000 -0.102) 0.501 2.136 ( 0.923 0.000 1.256) 1.559 2.148 ( 0.852 0.000 -0.214) 0.878 2.208 ( -1.568 0.000 1.645) 2.272 2.222 ( -1.548 0.000 -0.075) 1.550 2.314 ( 1.067 0.000 3.391) 3.555 2.322 ( 2.698 0.000 5.554) 6.175 2.334 ( 0.114 0.000 1.453) 1.457 2.405 ( -0.353 0.000 -3.095) 3.115 2.543 ( -0.889 0.000 4.198) 4.291 2.609 ( -3.243 0.000 -2.490) 4.089 2.712 ( 0.883 0.000 1.544) 1.778 2.736 ( 0.522 0.000 -0.872) 1.016 2.779 ( 0.620 0.000 1.806) 1.909 2.801 ( 0.525 0.000 -0.452) 0.692 2.916 ( 0.496 0.000 -0.087) 0.503 2.937 ( -0.413 0.000 -2.267) 2.305 3.447 ( 0.044 0.000 0.501) 0.502 3.450 ( -0.081 0.000 0.181) 0.198 3.658 ( 0.014 0.000 -0.048) 0.050 3.659 ( -0.010 0.000 -0.109) 0.109 3.726 ( 0.323 0.000 1.462) 1.497 3.746 ( -0.494 0.000 -0.446) 0.665 3.825 ( 0.103 0.000 -0.283) 0.302 3.829 ( -0.074 0.000 -0.768) 0.772 3.850 ( 0.095 0.000 0.117) 0.151 3.852 ( 0.035 0.000 -0.087) 0.094 3.864 ( 0.010 0.000 0.171) 0.172 3.868 ( -0.129 0.000 -0.229) 0.263 4.297 ( 0.877 0.000 0.714) 1.131 4.310 ( 0.189 0.000 -0.605) 0.634 4.323 ( -0.446 0.000 1.209) 1.289 4.353 ( -1.477 0.000 -2.022) 2.505 4.663 ( 0.382 0.000 2.471) 2.501 4.695 ( -0.854 0.000 -0.767) 1.148 4.802 ( -0.783 0.000 1.165) 1.404 4.821 ( -1.101 0.000 -0.916) 1.432 5.663 ( 0.709 0.000 0.473) 0.852 5.674 ( 0.797 0.000 -0.800) 1.129 5.703 ( -0.386 0.000 0.423) 0.572 5.711 ( -0.200 0.000 -0.425) 0.470 ======================= Grid point 112 (39/54) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -3.642 0.000 5.011) 6.195 0.419 ( 3.642 0.000 5.011) 6.195 0.600 ( -2.386 0.000 -7.476) 7.848 0.600 ( 2.386 0.000 -7.476) 7.848 0.683 ( -3.857 0.000 8.993) 9.785 0.683 ( 3.857 0.000 8.993) 9.785 0.864 ( -1.265 0.000 0.683) 1.438 0.864 ( 1.265 0.000 0.683) 1.438 1.007 ( -2.485 0.000 -7.754) 8.142 1.007 ( 2.485 0.000 -7.754) 8.142 1.057 ( -3.342 0.000 8.254) 8.905 1.057 ( 3.342 0.000 8.254) 8.905 1.239 ( -0.425 0.000 -3.256) 3.284 1.239 ( 0.425 0.000 -3.256) 3.284 1.319 ( -1.960 0.000 3.615) 4.113 1.319 ( 1.960 0.000 3.615) 4.113 1.428 ( -2.178 0.000 6.024) 6.406 1.428 ( 2.178 0.000 6.024) 6.406 1.484 ( -2.453 0.000 -3.004) 3.878 1.484 ( 2.453 0.000 -3.004) 3.878 1.506 ( -0.547 0.000 2.919) 2.970 1.506 ( 0.547 0.000 2.919) 2.970 1.617 ( -2.304 0.000 -8.989) 9.279 1.617 ( 2.304 0.000 -8.989) 9.279 1.620 ( -4.272 0.000 3.094) 5.275 1.620 ( 4.272 0.000 3.094) 5.275 1.770 ( -4.253 0.000 -8.681) 9.667 1.770 ( 4.253 0.000 -8.681) 9.667 1.835 ( -0.007 0.000 -1.407) 1.407 1.835 ( 0.007 0.000 -1.407) 1.407 1.883 ( -0.193 0.000 -0.834) 0.856 1.883 ( 0.193 0.000 -0.834) 0.856 2.155 ( -0.730 0.000 0.587) 0.937 2.155 ( 0.730 0.000 0.587) 0.937 2.195 ( -0.848 0.000 0.698) 1.098 2.195 ( 0.848 0.000 0.698) 1.098 2.331 ( -0.571 0.000 2.462) 2.528 2.331 ( 0.571 0.000 2.462) 2.528 2.376 ( -2.704 0.000 2.785) 3.882 2.376 ( 2.704 0.000 2.785) 3.882 2.553 ( -2.179 0.000 -0.269) 2.196 2.553 ( 2.179 0.000 -0.269) 2.196 2.734 ( -0.919 0.000 0.721) 1.168 2.734 ( 0.919 0.000 0.721) 1.168 2.795 ( -0.897 0.000 0.682) 1.127 2.795 ( 0.897 0.000 0.682) 1.127 2.927 ( -0.641 0.000 -1.214) 1.373 2.927 ( 0.641 0.000 -1.214) 1.373 3.448 ( -0.089 0.000 0.338) 0.349 3.448 ( 0.089 0.000 0.338) 0.349 3.659 ( -0.017 0.000 -0.079) 0.081 3.659 ( 0.017 0.000 -0.079) 0.081 3.735 ( -0.581 0.000 0.695) 0.905 3.735 ( 0.581 0.000 0.695) 0.905 3.827 ( -0.156 0.000 -0.740) 0.756 3.827 ( 0.156 0.000 -0.740) 0.756 3.851 ( -0.071 0.000 0.045) 0.084 3.851 ( 0.071 0.000 0.045) 0.084 3.865 ( -0.126 0.000 -0.059) 0.139 3.865 ( 0.126 0.000 -0.059) 0.139 4.314 ( -0.469 0.000 0.217) 0.517 4.314 ( 0.469 0.000 0.217) 0.517 4.323 ( -1.552 0.000 -0.777) 1.735 4.323 ( 1.552 0.000 -0.777) 1.735 4.676 ( -0.991 0.000 1.635) 1.912 4.676 ( 0.991 0.000 1.635) 1.912 4.802 ( -0.745 0.000 -0.295) 0.801 4.802 ( 0.745 0.000 -0.295) 0.801 5.677 ( -0.575 0.000 0.122) 0.588 5.677 ( 0.575 0.000 0.122) 0.588 5.704 ( -0.450 0.000 -0.385) 0.592 5.704 ( 0.450 0.000 -0.385) 0.592 ======================= Grid point 115 (40/54) ======================= q-point: ( 0.00 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 -2.964 9.288) 9.749 0.476 ( 0.000 5.148 6.771) 8.506 0.557 ( 0.000 1.127 1.195) 1.643 0.638 ( 0.000 3.190 -1.149) 3.391 0.674 ( 0.000 0.913 -6.781) 6.842 0.797 ( 0.000 0.874 -10.450) 10.487 0.855 ( 0.000 1.322 4.722) 4.904 0.877 ( 0.000 5.389 1.129) 5.506 0.939 ( 0.000 -0.727 -1.573) 1.733 0.985 ( 0.000 2.159 0.324) 2.183 1.170 ( 0.000 6.288 2.439) 6.745 1.180 ( 0.000 3.236 5.401) 6.296 1.226 ( 0.000 -0.096 3.919) 3.920 1.252 ( 0.000 -4.132 8.295) 9.267 1.275 ( 0.000 -0.170 3.213) 3.218 1.337 ( 0.000 2.687 -6.368) 6.912 1.341 ( 0.000 0.680 -1.297) 1.465 1.431 ( 0.000 -1.941 -3.719) 4.195 1.442 ( 0.000 -2.824 -1.249) 3.087 1.454 ( 0.000 0.395 -7.003) 7.014 1.503 ( 0.000 -2.427 1.504) 2.855 1.559 ( 0.000 2.115 -2.124) 2.997 1.569 ( 0.000 4.375 2.296) 4.941 1.580 ( 0.000 5.441 6.497) 8.474 1.675 ( 0.000 1.378 -5.061) 5.245 1.699 ( 0.000 -0.343 6.207) 6.216 1.748 ( 0.000 2.829 -8.846) 9.287 1.854 ( 0.000 0.608 -8.315) 8.337 1.873 ( 0.000 -0.835 0.664) 1.067 1.878 ( 0.000 -0.938 1.301) 1.604 1.898 ( 0.000 5.965 -1.395) 6.126 1.904 ( 0.000 5.739 -1.374) 5.901 2.158 ( 0.000 2.389 1.824) 3.006 2.168 ( 0.000 2.386 0.330) 2.409 2.264 ( 0.000 -1.675 5.320) 5.577 2.273 ( 0.000 3.249 0.144) 3.252 2.275 ( 0.000 3.613 0.211) 3.619 2.324 ( 0.000 0.198 -0.760) 0.785 2.332 ( 0.000 2.411 4.467) 5.076 2.416 ( 0.000 1.094 -4.890) 5.011 2.548 ( 0.000 -0.696 6.247) 6.285 2.634 ( 0.000 -1.321 -2.531) 2.855 2.673 ( 0.000 -6.944 -0.293) 6.950 2.695 ( 0.000 -6.475 -1.898) 6.748 2.730 ( 0.000 1.221 0.246) 1.246 2.744 ( 0.000 1.225 -1.214) 1.725 2.982 ( 0.000 4.744 0.764) 4.806 2.998 ( 0.000 4.139 -0.978) 4.253 3.456 ( 0.000 0.911 0.484) 1.032 3.460 ( 0.000 0.897 0.046) 0.899 3.662 ( 0.000 0.267 -0.062) 0.274 3.663 ( 0.000 0.255 -0.139) 0.291 3.675 ( 0.000 -3.940 1.203) 4.119 3.696 ( 0.000 -4.145 -1.086) 4.285 3.790 ( 0.000 -1.955 0.479) 2.012 3.798 ( 0.000 -1.864 -0.395) 1.906 3.881 ( 0.000 1.829 0.053) 1.830 3.884 ( 0.000 1.854 -0.282) 1.875 3.926 ( 0.000 4.772 0.127) 4.774 3.930 ( 0.000 5.362 -0.451) 5.381 4.279 ( 0.000 -1.134 0.982) 1.500 4.294 ( 0.000 -1.513 -0.708) 1.670 4.313 ( 0.000 -1.345 1.758) 2.214 4.351 ( 0.000 -1.587 -2.160) 2.680 4.658 ( 0.000 -0.020 2.052) 2.052 4.685 ( 0.000 -1.466 -0.460) 1.536 4.787 ( 0.000 -1.990 1.746) 2.647 4.815 ( 0.000 -1.529 -1.296) 2.004 5.619 ( 0.000 -3.800 0.347) 3.816 5.626 ( 0.000 -3.869 -0.373) 3.887 5.668 ( 0.000 -4.178 0.185) 4.183 5.670 ( 0.000 -4.101 -0.045) 4.101 ======================= Grid point 116 (41/54) ======================= q-point: ( 0.25 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -0.854 3.472 7.217) 8.054 0.506 ( -1.489 1.589 -0.544) 2.244 0.564 ( 2.602 0.473 6.215) 6.755 0.638 ( 0.266 2.955 -0.271) 2.980 0.667 ( -0.625 1.345 -5.395) 5.595 0.795 ( -3.301 4.523 4.716) 7.321 0.829 ( 0.930 -3.354 -6.942) 7.766 0.878 ( -0.018 4.208 -0.655) 4.259 0.941 ( 0.376 -0.905 -2.827) 2.992 0.983 ( -0.700 0.055 -3.387) 3.459 1.155 ( -0.055 6.441 6.244) 8.971 1.200 ( -0.018 6.902 6.391) 9.407 1.240 ( 1.377 -1.445 1.737) 2.646 1.251 ( -0.432 0.076 3.973) 3.997 1.280 ( 1.559 -4.036 6.831) 8.086 1.321 ( -0.672 3.876 -4.003) 5.613 1.353 ( 0.770 -0.571 -1.738) 1.984 1.436 ( -0.536 -2.152 2.361) 3.239 1.462 ( 1.061 -2.998 -6.851) 7.553 1.467 ( 0.608 0.493 -1.783) 1.947 1.513 ( 1.262 -1.209 0.062) 1.749 1.552 ( 0.523 2.872 1.286) 3.190 1.557 ( -0.320 1.287 -1.366) 1.904 1.615 ( 2.333 4.847 3.083) 6.200 1.655 ( -2.133 0.883 -5.619) 6.075 1.689 ( -1.077 0.807 6.041) 6.189 1.757 ( 1.248 2.825 -7.935) 8.515 1.841 ( -1.534 1.034 -7.710) 7.929 1.869 ( -0.260 -1.079 -0.261) 1.140 1.876 ( -0.261 -0.643 -0.078) 0.698 1.899 ( 0.096 6.036 -1.469) 6.213 1.902 ( -0.088 6.161 -1.442) 6.328 2.168 ( 1.070 2.317 1.794) 3.120 2.180 ( 1.236 2.359 0.210) 2.672 2.232 ( -2.080 1.604 2.266) 3.469 2.249 ( -2.000 2.091 -0.063) 2.894 2.311 ( 2.481 1.400 2.434) 3.747 2.333 ( 0.768 0.867 0.898) 1.466 2.345 ( 1.030 1.869 3.776) 4.337 2.410 ( -0.893 0.555 -2.431) 2.649 2.537 ( -0.482 -0.170 3.947) 3.980 2.606 ( -3.060 -0.077 -2.856) 4.186 2.673 ( 0.610 -8.189 0.542) 8.230 2.691 ( -0.158 -5.931 -1.075) 6.030 2.734 ( 0.736 1.036 0.713) 1.457 2.757 ( 0.364 0.339 -1.667) 1.740 2.987 ( 0.469 4.724 0.653) 4.791 2.999 ( 0.022 4.280 -0.648) 4.329 3.457 ( 0.083 0.945 0.412) 1.034 3.459 ( -0.043 0.930 0.118) 0.938 3.662 ( 0.001 0.241 -0.055) 0.248 3.662 ( -0.023 0.195 -0.078) 0.211 3.678 ( 0.291 -3.882 0.890) 3.994 3.693 ( -0.363 -4.069 -0.667) 4.140 3.791 ( 0.131 -1.969 0.262) 1.991 3.797 ( -0.126 -1.897 -0.320) 1.928 3.882 ( 0.031 1.824 -0.012) 1.824 3.884 ( -0.060 1.836 -0.240) 1.852 3.926 ( 0.036 4.851 0.059) 4.852 3.929 ( -0.104 5.266 -0.309) 5.276 4.286 ( 0.766 -1.252 0.474) 1.542 4.295 ( 0.161 -1.548 -0.476) 1.627 4.310 ( -0.280 -1.150 1.238) 1.713 4.338 ( -1.205 -1.315 -1.792) 2.528 4.659 ( 0.163 -0.185 2.126) 2.141 4.678 ( -0.642 -1.265 0.474) 1.495 4.784 ( -0.051 -1.360 1.019) 1.700 4.806 ( -0.849 -1.299 -1.201) 1.962 5.625 ( 0.645 -3.866 0.412) 3.941 5.635 ( 0.702 -4.025 -0.626) 4.134 5.663 ( -0.380 -4.098 0.387) 4.133 5.669 ( -0.231 -4.191 -0.322) 4.209 ======================= Grid point 117 (42/54) ======================= q-point: (-0.50 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -2.749 3.602 2.965) 5.415 0.453 ( 2.749 3.602 2.965) 5.415 0.618 ( -2.462 1.981 -4.186) 5.245 0.618 ( 2.462 1.981 -4.186) 5.245 0.706 ( -4.803 1.249 8.278) 9.652 0.706 ( 4.803 1.249 8.278) 9.652 0.866 ( -1.650 1.235 -5.203) 5.597 0.866 ( 1.650 1.235 -5.203) 5.597 0.957 ( -1.513 -1.772 -5.358) 5.843 0.957 ( 1.513 -1.772 -5.358) 5.843 1.175 ( -1.842 6.492 7.561) 10.134 1.175 ( 1.842 6.492 7.561) 10.134 1.254 ( -0.466 0.814 2.462) 2.634 1.254 ( 0.466 0.814 2.462) 2.634 1.308 ( -1.005 0.685 0.836) 1.476 1.308 ( 1.005 0.685 0.836) 1.476 1.389 ( -3.119 -2.657 2.963) 5.057 1.389 ( 3.119 -2.657 2.963) 5.057 1.477 ( -0.197 -0.307 -3.259) 3.279 1.477 ( 0.197 -0.307 -3.259) 3.279 1.532 ( -1.487 0.547 1.019) 1.884 1.532 ( 1.487 0.547 1.019) 1.884 1.603 ( -3.240 -0.097 -5.491) 6.377 1.603 ( 3.240 -0.097 -5.491) 6.377 1.658 ( -2.209 3.279 3.847) 5.516 1.658 ( 2.209 3.279 3.847) 5.516 1.798 ( -2.839 1.936 -6.865) 7.677 1.798 ( 2.839 1.936 -6.865) 7.677 1.869 ( -0.306 -0.677 -1.387) 1.574 1.869 ( 0.306 -0.677 -1.387) 1.574 1.901 ( -0.078 6.226 -1.496) 6.403 1.901 ( 0.078 6.226 -1.496) 6.403 2.195 ( -1.833 2.038 1.866) 3.316 2.195 ( 1.833 2.038 1.866) 3.316 2.211 ( -2.048 2.313 -0.086) 3.091 2.211 ( 2.048 2.313 -0.086) 3.091 2.340 ( -0.313 1.764 1.656) 2.440 2.340 ( 0.313 1.764 1.656) 2.440 2.376 ( -2.467 0.136 2.531) 3.537 2.376 ( 2.467 0.136 2.531) 3.537 2.552 ( -2.178 0.213 -0.553) 2.257 2.552 ( 2.178 0.213 -0.553) 2.257 2.686 ( -0.554 -7.557 -0.222) 7.581 2.686 ( 0.554 -7.557 -0.222) 7.581 2.751 ( -0.870 0.833 -0.361) 1.257 2.751 ( 0.870 0.833 -0.361) 1.257 2.996 ( -0.379 4.561 0.084) 4.577 2.996 ( 0.379 4.561 0.084) 4.577 3.458 ( -0.078 0.969 0.270) 1.009 3.458 ( 0.078 0.969 0.270) 1.009 3.662 ( -0.011 0.191 -0.044) 0.196 3.662 ( 0.011 0.191 -0.044) 0.196 3.685 ( -0.449 -3.926 0.172) 3.955 3.685 ( 0.449 -3.926 0.172) 3.955 3.794 ( -0.166 -1.953 -0.092) 1.962 3.794 ( 0.166 -1.953 -0.092) 1.962 3.883 ( -0.060 1.820 -0.135) 1.826 3.883 ( 0.060 1.820 -0.135) 1.826 3.927 ( -0.085 5.051 -0.096) 5.052 3.927 ( 0.085 5.051 -0.096) 5.052 4.298 ( -0.181 -1.751 0.116) 1.764 4.298 ( 0.181 -1.751 0.116) 1.764 4.314 ( -1.144 -0.737 -0.617) 1.494 4.314 ( 1.144 -0.737 -0.617) 1.494 4.666 ( -0.588 -0.678 1.775) 1.989 4.666 ( 0.588 -0.678 1.775) 1.989 4.790 ( -0.728 -1.010 -0.451) 1.324 4.790 ( 0.728 -1.010 -0.451) 1.324 5.638 ( -0.493 -3.990 0.094) 4.021 5.638 ( 0.493 -3.990 0.094) 4.021 5.662 ( -0.396 -4.185 -0.252) 4.211 5.662 ( 0.396 -4.185 -0.252) 4.211 ======================= Grid point 120 (43/54) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 5.620 3.374) 6.555 0.586 ( 0.000 5.641 -3.792) 6.797 0.616 ( 0.000 4.155 3.401) 5.370 0.632 ( 0.000 -2.687 -0.526) 2.738 0.745 ( 0.000 -2.614 -7.744) 8.173 0.753 ( 0.000 5.899 -5.510) 8.072 0.933 ( 0.000 4.096 4.287) 5.929 0.964 ( 0.000 4.113 0.204) 4.118 0.975 ( 0.000 4.162 -1.501) 4.424 1.018 ( 0.000 0.108 -2.788) 2.790 1.140 ( 0.000 -3.511 3.116) 4.695 1.163 ( 0.000 -3.350 2.086) 3.947 1.232 ( 0.000 1.370 0.192) 1.383 1.302 ( 0.000 -4.213 -7.322) 8.447 1.334 ( 0.000 4.969 4.423) 6.652 1.353 ( 0.000 5.355 4.077) 6.731 1.392 ( 0.000 -2.291 1.161) 2.568 1.400 ( 0.000 7.339 6.840) 10.032 1.424 ( 0.000 0.401 -1.563) 1.614 1.465 ( 0.000 -1.966 3.949) 4.411 1.529 ( 0.000 5.235 -4.508) 6.909 1.552 ( 0.000 -2.442 -3.486) 4.256 1.635 ( 0.000 0.595 1.893) 1.984 1.638 ( 0.000 1.825 1.154) 2.159 1.696 ( 0.000 0.049 2.621) 2.621 1.743 ( 0.000 4.217 2.722) 5.019 1.766 ( 0.000 0.029 -5.136) 5.136 1.840 ( 0.000 -2.593 1.822) 3.169 1.840 ( 0.000 -2.063 -2.026) 2.891 1.875 ( 0.000 0.653 -6.254) 6.288 2.057 ( 0.000 8.488 -1.137) 8.564 2.063 ( 0.000 8.273 -1.160) 8.354 2.175 ( 0.000 -0.518 5.823) 5.846 2.224 ( 0.000 3.908 0.106) 3.909 2.260 ( 0.000 2.564 0.772) 2.677 2.285 ( 0.000 -0.540 0.411) 0.679 2.341 ( 0.000 3.021 3.475) 4.605 2.388 ( 0.000 1.764 2.312) 2.909 2.394 ( 0.000 3.910 -2.454) 4.616 2.438 ( 0.000 0.891 -3.144) 3.267 2.495 ( 0.000 -8.356 0.737) 8.389 2.554 ( 0.000 -3.595 -2.196) 4.213 2.590 ( 0.000 3.393 1.936) 3.906 2.664 ( 0.000 3.740 -3.901) 5.404 2.771 ( 0.000 3.003 -0.091) 3.004 2.780 ( 0.000 2.357 -0.864) 2.511 3.067 ( 0.000 3.905 0.949) 4.019 3.075 ( 0.000 3.710 0.046) 3.710 3.474 ( 0.000 0.599 0.334) 0.686 3.479 ( 0.000 0.798 -0.173) 0.816 3.598 ( 0.000 -3.474 0.671) 3.538 3.614 ( 0.000 -3.886 -1.147) 4.052 3.659 ( 0.000 -0.879 -0.047) 0.881 3.660 ( 0.000 -0.853 -0.156) 0.867 3.758 ( 0.000 -1.347 0.746) 1.540 3.767 ( 0.000 -1.381 -0.185) 1.393 3.908 ( 0.000 0.813 0.088) 0.818 3.911 ( 0.000 0.799 -0.234) 0.833 4.028 ( 0.000 5.392 0.547) 5.420 4.042 ( 0.000 5.755 -1.076) 5.855 4.243 ( 0.000 -2.472 0.361) 2.498 4.251 ( 0.000 -2.762 -0.482) 2.804 4.288 ( 0.000 -0.959 1.720) 1.969 4.320 ( 0.000 -1.314 -1.644) 2.105 4.670 ( 0.000 1.518 1.204) 1.938 4.670 ( 0.000 0.528 1.800) 1.876 4.761 ( 0.000 -0.574 0.765) 0.956 4.788 ( 0.000 -0.971 -1.729) 1.983 5.512 ( 0.000 -7.071 0.220) 7.074 5.517 ( 0.000 -7.200 -0.286) 7.206 5.553 ( 0.000 -7.550 0.235) 7.554 5.556 ( 0.000 -7.546 -0.095) 7.546 ======================= Grid point 121 (44/54) ======================= q-point: ( 0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 2.223 6.405 1.338) 6.911 0.574 ( -0.680 4.253 -2.677) 5.071 0.616 ( 0.711 3.777 6.300) 7.380 0.666 ( 2.822 0.448 -1.591) 3.271 0.729 ( -1.985 3.027 -4.660) 5.901 0.760 ( 0.253 -0.735 -5.404) 5.460 0.879 ( -3.080 3.369 1.245) 4.731 0.953 ( -1.440 3.427 -0.806) 3.804 0.966 ( -0.705 3.316 -1.483) 3.700 0.986 ( -3.157 0.196 -6.323) 7.070 1.178 ( 2.637 -2.984 3.864) 5.549 1.194 ( 2.308 -2.816 2.183) 4.246 1.227 ( 0.355 0.021 2.329) 2.356 1.321 ( -0.297 4.911 4.080) 6.392 1.330 ( 1.499 0.113 -2.424) 2.852 1.347 ( 0.203 2.239 -0.875) 2.413 1.378 ( -2.134 -1.016 5.674) 6.146 1.404 ( 1.152 3.798 3.471) 5.272 1.419 ( -0.993 -0.268 -0.653) 1.218 1.496 ( 3.181 0.340 3.291) 4.590 1.511 ( -2.160 0.555 -4.632) 5.141 1.559 ( 0.835 1.356 -2.715) 3.147 1.620 ( -0.808 2.934 1.270) 3.298 1.654 ( 0.067 0.760 -1.379) 1.576 1.699 ( 0.507 0.513 2.109) 2.228 1.725 ( -0.917 3.225 4.583) 5.679 1.783 ( 1.261 0.146 -2.507) 2.810 1.828 ( -0.782 -2.417 1.714) 3.065 1.850 ( 0.546 -1.506 -3.739) 4.068 1.871 ( -0.456 0.745 -6.764) 6.821 2.057 ( 0.090 8.266 -1.175) 8.350 2.063 ( -0.029 8.498 -1.440) 8.619 2.187 ( 1.203 -0.192 5.349) 5.486 2.227 ( 0.092 3.222 0.554) 3.270 2.255 ( -0.511 2.321 1.512) 2.817 2.274 ( -1.009 0.555 0.180) 1.166 2.349 ( 0.862 2.062 3.800) 4.409 2.384 ( -0.300 0.790 1.605) 1.814 2.402 ( 0.581 3.579 -1.052) 3.775 2.435 ( -0.648 1.752 -2.287) 2.953 2.505 ( 1.139 -8.064 -0.581) 8.165 2.549 ( -0.550 -4.991 -3.330) 6.025 2.587 ( -0.044 4.962 1.618) 5.220 2.641 ( -2.182 4.716 -3.249) 6.129 2.772 ( 0.369 2.694 0.440) 2.755 2.785 ( 0.184 2.200 -0.886) 2.379 3.071 ( 0.342 3.824 0.889) 3.941 3.077 ( 0.104 3.661 0.234) 3.670 3.476 ( 0.111 0.601 0.249) 0.660 3.479 ( -0.034 0.755 -0.103) 0.763 3.600 ( 0.243 -3.501 0.465) 3.540 3.612 ( -0.267 -3.793 -0.798) 3.885 3.659 ( 0.019 -0.884 -0.098) 0.890 3.660 ( -0.009 -0.863 -0.167) 0.879 3.759 ( 0.109 -1.364 0.583) 1.488 3.765 ( -0.163 -1.385 -0.068) 1.396 3.908 ( 0.020 0.806 0.038) 0.807 3.910 ( -0.073 0.798 -0.184) 0.822 4.030 ( 0.193 5.466 0.378) 5.483 4.040 ( -0.234 5.728 -0.732) 5.779 4.246 ( 0.277 -2.678 0.205) 2.700 4.251 ( 0.008 -2.821 -0.328) 2.840 4.290 ( 0.268 -0.743 1.061) 1.323 4.313 ( -0.663 -1.074 -1.363) 1.858 4.668 ( -0.152 1.190 1.682) 2.065 4.669 ( -0.155 0.949 1.604) 1.870 4.764 ( 0.334 -0.517 0.242) 0.661 4.783 ( -0.488 -0.818 -1.488) 1.767 5.517 ( 0.491 -7.167 0.268) 7.189 5.523 ( 0.510 -7.334 -0.388) 7.362 5.549 ( -0.337 -7.492 0.316) 7.506 5.554 ( -0.275 -7.574 -0.208) 7.582 ======================= Grid point 122 (45/54) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -1.308 6.351 -0.791) 6.532 0.555 ( 1.308 6.351 -0.791) 6.532 0.669 ( -4.091 2.254 3.279) 5.707 0.669 ( 4.091 2.254 3.279) 5.707 0.725 ( -3.269 1.686 -1.293) 3.899 0.725 ( 3.269 1.686 -1.293) 3.899 0.893 ( -3.785 0.887 -6.896) 7.916 0.893 ( 3.785 0.887 -6.896) 7.916 0.959 ( -0.148 2.361 -1.950) 3.066 0.959 ( 0.148 2.361 -1.950) 3.066 1.200 ( -0.641 -1.674 1.141) 2.125 1.200 ( 0.641 -1.674 1.141) 2.125 1.291 ( -4.510 -2.613 5.531) 7.601 1.291 ( 4.510 -2.613 5.531) 7.601 1.332 ( -1.064 5.504 4.045) 6.913 1.332 ( 1.064 5.504 4.045) 6.913 1.389 ( -1.942 0.988 -0.195) 2.188 1.389 ( 1.942 0.988 -0.195) 2.188 1.455 ( -3.524 -1.356 -3.303) 5.017 1.455 ( 3.524 -1.356 -3.303) 5.017 1.551 ( -2.188 1.901 2.132) 3.598 1.551 ( 2.188 1.901 2.132) 3.598 1.628 ( -1.861 2.369 -2.533) 3.935 1.628 ( 1.861 2.369 -2.533) 3.935 1.714 ( -0.669 1.910 3.934) 4.423 1.714 ( 0.669 1.910 3.934) 4.423 1.808 ( -1.413 -1.514 0.574) 2.149 1.808 ( 1.413 -1.514 0.574) 2.149 1.860 ( -0.603 0.045 -6.423) 6.451 1.860 ( 0.603 0.045 -6.423) 6.451 2.061 ( -0.204 8.374 -1.461) 8.503 2.061 ( 0.204 8.374 -1.461) 8.503 2.214 ( -1.458 0.987 3.638) 4.042 2.214 ( 1.458 0.987 3.638) 4.042 2.256 ( -0.751 2.136 0.463) 2.311 2.256 ( 0.751 2.136 0.463) 2.311 2.370 ( -1.211 0.440 3.288) 3.531 2.370 ( 1.211 0.440 3.288) 3.531 2.417 ( -1.030 2.925 -1.360) 3.386 2.417 ( 1.030 2.925 -1.360) 3.386 2.531 ( -1.420 -7.104 -2.928) 7.814 2.531 ( 1.420 -7.104 -2.928) 7.814 2.601 ( -1.740 6.196 -0.861) 6.493 2.601 ( 1.740 6.196 -0.861) 6.493 2.782 ( -0.476 2.243 -0.048) 2.293 2.782 ( 0.476 2.243 -0.048) 2.293 3.076 ( -0.187 3.692 0.617) 3.748 3.076 ( 0.187 3.692 0.617) 3.748 3.478 ( -0.099 0.659 0.067) 0.670 3.478 ( 0.099 0.659 0.067) 0.670 3.606 ( -0.350 -3.615 -0.096) 3.633 3.606 ( 0.350 -3.615 -0.096) 3.633 3.659 ( -0.021 -0.880 -0.162) 0.895 3.659 ( 0.021 -0.880 -0.162) 0.895 3.762 ( -0.189 -1.383 0.235) 1.416 3.762 ( 0.189 -1.383 0.235) 1.416 3.909 ( -0.062 0.798 -0.073) 0.804 3.909 ( 0.062 0.798 -0.073) 0.804 4.035 ( -0.292 5.620 -0.095) 5.628 4.035 ( 0.292 5.620 -0.095) 5.628 4.250 ( -0.138 -2.899 -0.026) 2.902 4.250 ( 0.138 -2.899 -0.026) 2.902 4.299 ( -0.726 -0.669 -0.373) 1.055 4.299 ( 0.726 -0.669 -0.373) 1.055 4.666 ( -0.036 1.113 1.771) 2.092 4.666 ( 0.036 1.113 1.771) 2.092 4.772 ( -0.579 -0.571 -0.753) 1.108 4.772 ( 0.579 -0.571 -0.753) 1.108 5.526 ( -0.326 -7.351 0.036) 7.358 5.526 ( 0.326 -7.351 0.036) 7.358 5.547 ( -0.286 -7.523 -0.080) 7.529 5.547 ( 0.286 -7.523 -0.080) 7.529 ======================= Grid point 125 (46/54) ======================= q-point: ( 0.00 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 -3.726 0.580) 3.771 0.607 ( 0.000 -3.811 -4.006) 5.530 0.648 ( 0.000 8.219 -0.877) 8.265 0.702 ( 0.000 5.941 -5.325) 7.978 0.797 ( 0.000 6.209 2.325) 6.630 0.870 ( 0.000 5.788 -4.630) 7.412 1.001 ( 0.000 2.975 2.162) 3.678 1.010 ( 0.000 0.435 2.574) 2.610 1.048 ( 0.000 4.003 2.664) 4.809 1.077 ( 0.000 4.961 -1.128) 5.088 1.092 ( 0.000 -0.983 -2.677) 2.851 1.103 ( 0.000 -1.037 -0.016) 1.037 1.248 ( 0.000 -0.852 -2.259) 2.414 1.287 ( 0.000 3.685 -3.275) 4.930 1.352 ( 0.000 -1.662 1.661) 2.350 1.380 ( 0.000 -1.561 -0.392) 1.609 1.394 ( 0.000 0.516 4.328) 4.359 1.407 ( 0.000 -1.557 0.827) 1.763 1.479 ( 0.000 3.535 2.596) 4.386 1.485 ( 0.000 -3.670 -0.934) 3.787 1.545 ( 0.000 3.175 3.491) 4.719 1.572 ( 0.000 -1.573 -0.164) 1.582 1.653 ( 0.000 2.345 2.175) 3.199 1.656 ( 0.000 0.690 -0.951) 1.175 1.676 ( 0.000 -2.307 0.877) 2.468 1.752 ( 0.000 -2.092 3.506) 4.083 1.770 ( 0.000 -2.299 2.270) 3.231 1.795 ( 0.000 -2.148 -8.700) 8.961 1.823 ( 0.000 2.505 1.531) 2.936 1.870 ( 0.000 -0.934 -2.582) 2.746 2.082 ( 0.000 -3.809 3.948) 5.486 2.130 ( 0.000 -1.862 -1.286) 2.263 2.229 ( 0.000 3.583 -2.129) 4.168 2.260 ( 0.000 -2.239 -5.118) 5.586 2.327 ( 0.000 0.532 5.709) 5.734 2.368 ( 0.000 2.362 1.324) 2.707 2.379 ( 0.000 3.079 3.738) 4.843 2.394 ( 0.000 4.437 1.311) 4.627 2.423 ( 0.000 5.529 1.578) 5.750 2.450 ( 0.000 2.857 -2.239) 3.630 2.467 ( 0.000 1.928 -2.629) 3.261 2.469 ( 0.000 -2.030 -4.599) 5.027 2.752 ( 0.000 7.199 0.921) 7.258 2.764 ( 0.000 3.932 -0.313) 3.944 2.856 ( 0.000 7.513 0.484) 7.529 2.880 ( 0.000 9.515 -2.189) 9.763 3.134 ( 0.000 3.063 0.995) 3.220 3.143 ( 0.000 3.315 0.070) 3.316 3.454 ( 0.000 -2.708 0.533) 2.760 3.468 ( 0.000 -2.307 -0.991) 2.511 3.570 ( 0.000 0.734 -0.127) 0.744 3.572 ( 0.000 0.035 -0.410) 0.411 3.621 ( 0.000 -3.053 0.044) 3.053 3.622 ( 0.000 -3.090 -0.098) 3.091 3.732 ( 0.000 -1.562 0.678) 1.703 3.740 ( 0.000 -1.613 -0.112) 1.617 3.916 ( 0.000 0.240 0.109) 0.264 3.918 ( 0.000 0.154 -0.113) 0.192 4.100 ( 0.000 0.307 0.855) 0.909 4.118 ( 0.000 0.036 -0.993) 0.994 4.211 ( 0.000 0.838 0.029) 0.839 4.215 ( 0.000 0.861 -0.386) 0.943 4.279 ( 0.000 0.068 1.314) 1.316 4.304 ( 0.000 -0.282 -1.343) 1.373 4.715 ( 0.000 4.041 2.248) 4.624 4.725 ( 0.000 4.207 0.711) 4.266 4.769 ( 0.000 1.709 -0.072) 1.710 4.789 ( 0.000 1.369 -1.768) 2.237 5.351 ( 0.000 -9.298 0.035) 9.298 5.353 ( 0.000 -9.450 -0.167) 9.451 5.383 ( 0.000 -9.685 0.164) 9.686 5.385 ( 0.000 -9.813 -0.047) 9.813 ======================= Grid point 126 (47/54) ======================= q-point: ( 0.25 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 1.695 -2.460 0.751) 3.081 0.618 ( 0.819 -2.873 -2.867) 4.141 0.672 ( 2.589 6.961 0.365) 7.436 0.735 ( 2.972 5.007 -4.513) 7.367 0.778 ( -1.712 5.644 0.956) 5.975 0.844 ( -2.675 4.757 -4.259) 6.923 0.936 ( -2.933 3.071 1.216) 4.418 0.995 ( -4.117 2.506 -4.364) 6.501 1.029 ( -0.701 3.780 1.925) 4.299 1.050 ( -1.585 3.641 0.076) 3.972 1.134 ( 4.255 -0.022 1.935) 4.674 1.156 ( 2.364 -0.618 1.257) 2.747 1.244 ( -0.932 0.947 -1.588) 2.071 1.298 ( 1.612 0.618 -4.295) 4.629 1.330 ( -2.997 -2.198 4.862) 6.120 1.367 ( 1.209 -1.031 2.251) 2.755 1.402 ( -0.928 -1.175 -1.117) 1.868 1.408 ( 1.038 2.096 -0.677) 2.435 1.467 ( -1.600 -2.829 0.262) 3.261 1.480 ( -1.057 2.174 0.807) 2.548 1.555 ( 1.436 2.332 4.159) 4.980 1.582 ( 0.788 -0.788 1.462) 1.839 1.652 ( 0.012 -0.150 -0.397) 0.425 1.671 ( 0.219 0.055 -2.548) 2.558 1.690 ( 2.352 -0.265 4.109) 4.742 1.747 ( -0.201 -2.551 3.579) 4.400 1.767 ( -0.565 -0.817 1.852) 2.101 1.785 ( -1.360 0.183 -0.836) 1.607 1.828 ( 1.023 -0.861 -4.651) 4.839 1.869 ( -0.369 -0.868 -3.918) 4.030 2.092 ( 0.997 -3.296 2.647) 4.343 2.127 ( -0.422 -2.166 -1.217) 2.520 2.226 ( 0.325 2.133 -0.017) 2.158 2.277 ( 0.275 0.341 -1.486) 1.549 2.307 ( -0.550 0.479 1.461) 1.633 2.365 ( -1.042 4.974 -1.309) 5.248 2.381 ( 0.254 1.188 4.135) 4.309 2.389 ( -0.154 0.489 3.268) 3.308 2.428 ( 0.461 7.072 0.765) 7.128 2.453 ( -0.632 3.142 -2.227) 3.903 2.459 ( 0.558 0.841 -2.415) 2.618 2.475 ( 0.078 -0.356 -3.465) 3.484 2.753 ( 0.137 6.911 0.429) 6.925 2.762 ( -0.205 4.472 -0.445) 4.498 2.858 ( 0.263 7.870 0.377) 7.884 2.876 ( -0.485 9.234 -1.540) 9.374 3.137 ( 0.241 3.027 0.888) 3.164 3.143 ( -0.014 3.204 0.233) 3.212 3.456 ( 0.169 -2.702 0.279) 2.721 3.466 ( -0.258 -2.422 -0.810) 2.567 3.571 ( 0.079 0.634 -0.104) 0.647 3.572 ( 0.009 0.168 -0.293) 0.338 3.621 ( 0.015 -3.058 -0.004) 3.058 3.622 ( -0.018 -3.082 -0.105) 3.083 3.733 ( 0.092 -1.558 0.556) 1.657 3.738 ( -0.141 -1.594 -0.001) 1.600 3.916 ( 0.008 0.233 0.078) 0.246 3.917 ( -0.058 0.176 -0.079) 0.201 4.103 ( 0.275 0.267 0.622) 0.730 4.115 ( -0.242 0.078 -0.674) 0.720 4.212 ( 0.070 0.823 0.010) 0.826 4.215 ( -0.039 0.843 -0.276) 0.887 4.283 ( 0.383 0.059 0.789) 0.879 4.301 ( -0.370 -0.193 -1.067) 1.146 4.715 ( 0.054 4.094 2.058) 4.583 4.722 ( -0.252 4.206 0.986) 4.328 4.772 ( 0.300 1.679 -0.379) 1.747 4.786 ( -0.295 1.435 -1.559) 2.140 5.354 ( 0.299 -9.407 0.091) 9.412 5.357 ( 0.321 -9.551 -0.235) 9.559 5.380 ( -0.249 -9.635 0.216) 9.640 5.383 ( -0.228 -9.761 -0.107) 9.764 ======================= Grid point 127 (48/54) ======================= q-point: (-0.50 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -1.386 -1.293 0.198) 1.905 0.615 ( 1.386 -1.293 0.198) 1.905 0.731 ( -3.218 4.660 1.454) 5.847 0.731 ( 3.218 4.660 1.454) 5.847 0.792 ( -2.591 4.479 -4.625) 6.940 0.792 ( 2.591 4.479 -4.625) 6.940 0.927 ( -2.337 3.450 -3.383) 5.367 0.927 ( 2.337 3.450 -3.383) 5.367 1.027 ( -0.673 3.963 0.898) 4.119 1.027 ( 0.673 3.963 0.898) 4.119 1.181 ( -0.854 0.274 -0.700) 1.138 1.181 ( 0.854 0.274 -0.700) 1.138 1.254 ( -3.273 -0.647 5.037) 6.042 1.254 ( 3.273 -0.647 5.037) 6.042 1.356 ( -2.941 -1.323 -3.885) 5.049 1.356 ( 2.941 -1.323 -3.885) 5.049 1.415 ( -2.960 -0.746 1.895) 3.593 1.415 ( 2.960 -0.746 1.895) 3.593 1.448 ( -2.029 1.622 -0.594) 2.665 1.448 ( 2.029 1.622 -0.594) 2.665 1.583 ( -1.003 0.181 3.763) 3.898 1.583 ( 1.003 0.181 3.763) 3.898 1.661 ( -0.909 -0.197 -1.925) 2.138 1.661 ( 0.909 -0.197 -1.925) 2.138 1.739 ( -2.154 -1.238 4.183) 4.865 1.739 ( 2.154 -1.238 4.183) 4.865 1.758 ( -0.917 0.099 1.426) 1.698 1.758 ( 0.917 0.099 1.426) 1.698 1.853 ( -1.305 -1.397 -5.775) 6.083 1.853 ( 1.305 -1.397 -5.775) 6.083 2.113 ( -1.081 -2.548 0.064) 2.769 2.113 ( 1.081 -2.548 0.064) 2.769 2.248 ( -1.954 1.328 3.132) 3.923 2.248 ( 1.954 1.328 3.132) 3.923 2.333 ( -2.068 2.633 -3.643) 4.948 2.333 ( 2.068 2.633 -3.643) 4.948 2.387 ( -0.247 0.136 4.115) 4.125 2.387 ( 0.247 0.136 4.115) 4.125 2.439 ( -0.702 5.772 -0.576) 5.843 2.439 ( 0.702 5.772 -0.576) 5.843 2.471 ( -0.518 0.336 -2.764) 2.832 2.471 ( 0.518 0.336 -2.764) 2.832 2.757 ( -0.275 5.835 -0.317) 5.850 2.757 ( 0.275 5.835 -0.317) 5.850 2.865 ( -0.541 8.563 -0.312) 8.586 2.865 ( 0.541 8.563 -0.312) 8.586 3.141 ( -0.182 3.046 0.588) 3.107 3.141 ( 0.182 3.046 0.588) 3.107 3.460 ( -0.311 -2.616 -0.301) 2.651 3.460 ( 0.311 -2.616 -0.301) 2.651 3.572 ( -0.048 0.418 -0.129) 0.440 3.572 ( 0.048 0.418 -0.129) 0.440 3.622 ( -0.028 -3.069 -0.082) 3.070 3.622 ( 0.028 -3.069 -0.082) 3.070 3.735 ( -0.164 -1.564 0.272) 1.596 3.735 ( 0.164 -1.564 0.272) 1.596 3.916 ( -0.046 0.211 0.000) 0.216 3.916 ( 0.046 0.211 0.000) 0.216 4.109 ( -0.364 0.174 0.016) 0.404 4.109 ( 0.364 0.174 0.016) 0.404 4.213 ( -0.082 0.816 -0.089) 0.825 4.213 ( 0.082 0.816 -0.089) 0.825 4.292 ( -0.535 -0.027 -0.261) 0.596 4.292 ( 0.535 -0.027 -0.261) 0.596 4.717 ( -0.215 4.177 1.558) 4.464 4.717 ( 0.215 4.177 1.558) 4.464 4.779 ( -0.409 1.573 -1.012) 1.915 4.779 ( 0.409 1.573 -1.012) 1.915 5.360 ( -0.160 -9.608 -0.041) 9.610 5.360 ( 0.160 -9.608 -0.041) 9.610 5.379 ( -0.157 -9.621 0.014) 9.622 5.379 ( 0.157 -9.621 0.014) 9.622 ======================= Grid point 130 (49/54) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 -2.007 0.393) 2.045 0.534 ( 0.000 -3.158 -3.084) 4.414 0.761 ( 0.000 2.844 -0.444) 2.878 0.782 ( 0.000 1.603 -2.281) 2.788 0.911 ( 0.000 4.559 2.693) 5.295 0.947 ( 0.000 1.786 0.235) 1.801 1.046 ( 0.000 3.507 3.421) 4.899 1.061 ( 0.000 4.230 0.088) 4.231 1.108 ( 0.000 3.765 -2.239) 4.381 1.114 ( 0.000 2.018 -3.151) 3.741 1.143 ( 0.000 4.924 1.291) 5.091 1.182 ( 0.000 3.888 -2.734) 4.753 1.271 ( 0.000 2.385 5.112) 5.642 1.301 ( 0.000 -1.537 3.091) 3.453 1.345 ( 0.000 -0.270 1.748) 1.769 1.354 ( 0.000 -1.778 3.330) 3.775 1.375 ( 0.000 -2.093 -1.921) 2.841 1.391 ( 0.000 -0.142 0.730) 0.743 1.428 ( 0.000 -0.391 -2.916) 2.942 1.497 ( 0.000 -2.154 5.204) 5.633 1.518 ( 0.000 -3.521 -4.538) 5.744 1.546 ( 0.000 -1.154 0.999) 1.526 1.626 ( 0.000 -1.792 -3.492) 3.925 1.638 ( 0.000 -1.754 -2.526) 3.076 1.639 ( 0.000 -3.764 3.277) 4.990 1.702 ( 0.000 -2.353 -3.115) 3.904 1.779 ( 0.000 2.145 -0.328) 2.170 1.781 ( 0.000 0.252 -1.422) 1.444 1.842 ( 0.000 -1.401 0.490) 1.484 1.869 ( 0.000 1.403 -1.633) 2.153 2.009 ( 0.000 -2.913 -0.067) 2.914 2.029 ( 0.000 -5.933 -1.238) 6.061 2.234 ( 0.000 0.295 1.192) 1.228 2.275 ( 0.000 1.000 -2.025) 2.258 2.336 ( 0.000 0.719 3.146) 3.227 2.363 ( 0.000 -1.405 1.472) 2.035 2.405 ( 0.000 1.481 -0.044) 1.482 2.433 ( 0.000 0.965 -2.003) 2.223 2.446 ( 0.000 0.475 1.084) 1.184 2.470 ( 0.000 -0.508 -1.077) 1.191 2.623 ( 0.000 9.356 0.599) 9.375 2.623 ( 0.000 9.514 0.684) 9.539 2.801 ( 0.000 0.155 0.670) 0.688 2.806 ( 0.000 0.006 0.078) 0.078 3.063 ( 0.000 10.697 1.060) 10.750 3.093 ( 0.000 10.413 -2.122) 10.627 3.188 ( 0.000 2.664 1.035) 2.858 3.205 ( 0.000 3.108 -0.774) 3.203 3.401 ( 0.000 -1.941 0.449) 1.992 3.414 ( 0.000 -2.440 -0.970) 2.626 3.538 ( 0.000 -5.619 -0.010) 5.619 3.538 ( 0.000 -5.569 0.002) 5.569 3.597 ( 0.000 2.027 0.059) 2.028 3.602 ( 0.000 2.212 -0.492) 2.266 3.692 ( 0.000 -2.457 0.553) 2.518 3.700 ( 0.000 -2.445 -0.229) 2.455 3.929 ( 0.000 1.224 0.064) 1.225 3.929 ( 0.000 1.413 -0.003) 1.413 4.049 ( 0.000 -3.939 0.584) 3.982 4.059 ( 0.000 -4.224 -0.503) 4.253 4.261 ( 0.000 2.483 0.020) 2.483 4.263 ( 0.000 2.244 -0.212) 2.254 4.289 ( 0.000 0.857 0.875) 1.225 4.306 ( 0.000 0.286 -0.941) 0.984 4.821 ( 0.000 6.693 1.868) 6.949 4.830 ( 0.000 6.446 0.476) 6.464 4.839 ( 0.000 5.778 -0.466) 5.796 4.853 ( 0.000 5.538 -1.520) 5.742 5.161 ( 0.000 -10.121 -0.063) 10.121 5.161 ( 0.000 -9.989 -0.153) 9.990 5.186 ( 0.000 -10.433 0.189) 10.434 5.188 ( 0.000 -10.141 -0.045) 10.141 ======================= Grid point 131 (50/54) ======================= q-point: ( 0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 3.352 -1.225 0.009) 3.568 0.562 ( 2.666 -2.184 -2.736) 4.400 0.745 ( -1.751 0.152 0.345) 1.791 0.766 ( -2.136 -1.374 -1.235) 2.824 0.897 ( -0.169 5.445 2.365) 5.939 0.943 ( -0.480 5.457 -0.594) 5.510 1.009 ( -2.009 3.712 0.930) 4.322 1.075 ( -2.871 4.295 -3.740) 6.378 1.096 ( 1.540 3.540 1.687) 4.213 1.111 ( -0.640 4.159 2.040) 4.676 1.172 ( 2.506 1.925 0.233) 3.168 1.193 ( 2.007 4.124 -2.473) 5.211 1.269 ( 0.366 1.582 1.579) 2.265 1.297 ( -2.336 -0.587 3.672) 4.391 1.340 ( 0.755 1.712 1.043) 2.142 1.346 ( -0.786 -0.594 1.680) 1.948 1.363 ( -1.360 -2.784 -0.945) 3.239 1.411 ( -0.243 -2.013 2.237) 3.019 1.424 ( 2.055 -0.191 -3.169) 3.781 1.491 ( -1.837 -2.610 -3.391) 4.657 1.527 ( 2.095 -1.995 5.267) 6.009 1.555 ( 0.214 -2.094 2.815) 3.514 1.620 ( -0.746 -2.327 0.571) 2.510 1.637 ( -0.247 -2.221 -1.716) 2.818 1.646 ( 1.203 -2.771 -2.912) 4.196 1.697 ( -0.812 -2.195 -2.198) 3.210 1.770 ( -0.174 -2.795 -2.457) 3.725 1.787 ( 0.194 -0.711 -2.202) 2.322 1.845 ( 0.168 3.009 0.699) 3.093 1.861 ( -0.743 1.743 -1.603) 2.482 2.018 ( 0.938 -3.614 0.157) 3.737 2.035 ( 0.368 -5.443 -1.133) 5.572 2.245 ( 1.091 0.906 1.728) 2.235 2.286 ( 0.871 0.366 -1.326) 1.628 2.316 ( -1.419 1.000 2.486) 3.032 2.356 ( -1.163 -1.901 -0.223) 2.240 2.406 ( 0.221 2.061 0.775) 2.213 2.422 ( -0.657 1.670 0.042) 1.795 2.460 ( 0.872 -0.077 -0.180) 0.894 2.473 ( 0.193 -0.541 -1.058) 1.204 2.623 ( 0.032 9.433 0.708) 9.459 2.623 ( 0.035 9.369 0.662) 9.392 2.801 ( 0.000 0.109 0.562) 0.572 2.805 ( -0.141 0.007 0.112) 0.180 3.068 ( 0.573 10.836 0.603) 10.868 3.090 ( -0.330 10.709 -1.677) 10.844 3.190 ( 0.174 2.462 0.776) 2.587 3.202 ( -0.326 2.847 -0.534) 2.915 3.402 ( 0.103 -2.015 0.229) 2.030 3.411 ( -0.291 -2.373 -0.777) 2.514 3.538 ( -0.013 -5.606 -0.003) 5.606 3.538 ( -0.012 -5.570 0.007) 5.570 3.598 ( 0.131 2.042 -0.010) 2.046 3.602 ( -0.026 2.167 -0.402) 2.204 3.693 ( 0.116 -2.436 0.437) 2.478 3.699 ( -0.111 -2.427 -0.114) 2.433 3.929 ( 0.015 1.310 0.070) 1.312 3.929 ( 0.004 1.413 0.005) 1.413 4.050 ( 0.116 -4.038 0.417) 4.061 4.057 ( -0.191 -4.234 -0.354) 4.253 4.262 ( 0.126 2.531 0.064) 2.535 4.264 ( 0.087 2.486 -0.161) 2.492 4.290 ( 0.199 0.603 0.564) 0.849 4.303 ( -0.292 0.273 -0.748) 0.848 4.822 ( 0.092 6.713 1.677) 6.920 4.828 ( -0.173 6.538 0.717) 6.580 4.841 ( 0.217 5.709 -0.661) 5.751 4.851 ( -0.217 5.550 -1.385) 5.725 5.162 ( 0.136 -10.134 -0.062) 10.135 5.163 ( 0.126 -10.148 -0.165) 10.150 5.185 ( -0.097 -10.308 0.170) 10.310 5.187 ( -0.152 -10.153 -0.018) 10.154 ======================= Grid point 132 (51/54) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -0.898 0.193 -1.560) 1.810 0.593 ( 0.898 0.193 -1.560) 1.810 0.724 ( -0.903 -4.005 0.471) 4.133 0.724 ( 0.903 -4.005 0.471) 4.133 0.918 ( -2.060 6.911 2.087) 7.508 0.918 ( 2.060 6.911 2.087) 7.508 1.014 ( -2.652 3.628 -3.169) 5.499 1.014 ( 2.652 3.628 -3.169) 5.499 1.108 ( -0.063 4.875 1.720) 5.170 1.108 ( 0.063 4.875 1.720) 5.170 1.216 ( -1.570 3.078 1.275) 3.683 1.216 ( 1.570 3.078 1.275) 3.683 1.272 ( -1.564 1.818 0.541) 2.459 1.272 ( 1.564 1.818 0.541) 2.459 1.323 ( -2.040 -2.469 -1.886) 3.717 1.323 ( 2.040 -2.469 -1.886) 3.717 1.392 ( -2.135 -0.737 2.782) 3.583 1.392 ( 2.135 -0.737 2.782) 3.583 1.460 ( -1.686 -1.163 -2.436) 3.183 1.460 ( 1.686 -1.163 -2.436) 3.183 1.552 ( -0.551 -2.047 4.852) 5.295 1.552 ( 0.551 -2.047 4.852) 5.295 1.624 ( -0.992 -2.598 -0.492) 2.824 1.624 ( 0.992 -2.598 -0.492) 2.824 1.672 ( -1.591 -2.708 -2.283) 3.883 1.672 ( 1.591 -2.708 -2.283) 3.883 1.780 ( -0.890 -4.193 -4.079) 5.917 1.780 ( 0.890 -4.193 -4.079) 5.917 1.849 ( -0.443 4.564 -0.086) 4.586 1.849 ( 0.443 4.564 -0.086) 4.586 2.034 ( -0.549 -4.641 -0.395) 4.690 2.034 ( 0.549 -4.641 -0.395) 4.690 2.272 ( -1.734 1.424 2.451) 3.323 2.272 ( 1.734 1.424 2.451) 3.323 2.326 ( -1.801 -1.061 -1.364) 2.496 2.326 ( 1.801 -1.061 -1.364) 2.496 2.412 ( -0.461 2.049 0.976) 2.316 2.412 ( 0.461 2.049 0.976) 2.316 2.472 ( -0.364 -0.425 -0.700) 0.896 2.472 ( 0.364 -0.425 -0.700) 0.896 2.623 ( -0.029 9.365 0.733) 9.394 2.623 ( 0.029 9.365 0.733) 9.394 2.802 ( -0.130 0.035 0.298) 0.327 2.802 ( 0.130 0.035 0.298) 0.327 3.081 ( -0.667 10.988 -0.533) 11.021 3.081 ( 0.667 10.988 -0.533) 11.021 3.195 ( -0.381 2.424 0.101) 2.456 3.195 ( 0.381 2.424 0.101) 2.456 3.405 ( -0.281 -2.197 -0.287) 2.233 3.405 ( 0.281 -2.197 -0.287) 2.233 3.538 ( -0.002 -5.582 0.008) 5.582 3.538 ( 0.002 -5.582 0.008) 5.582 3.601 ( -0.115 2.090 -0.195) 2.102 3.601 ( 0.115 2.090 -0.195) 2.102 3.696 ( -0.159 -2.413 0.160) 2.424 3.696 ( 0.159 -2.413 0.160) 2.424 3.929 ( -0.023 1.405 0.045) 1.406 3.929 ( 0.023 1.405 0.045) 1.406 4.053 ( -0.220 -4.191 0.022) 4.197 4.053 ( 0.220 -4.191 0.022) 4.197 4.264 ( -0.089 2.652 0.024) 2.653 4.264 ( 0.089 2.652 0.024) 2.653 4.296 ( -0.391 0.306 -0.176) 0.527 4.296 ( 0.391 0.306 -0.176) 0.527 4.825 ( -0.176 6.679 1.212) 6.791 4.825 ( 0.176 6.679 1.212) 6.791 4.846 ( -0.292 5.604 -1.043) 5.707 4.846 ( 0.292 5.604 -1.043) 5.707 5.164 ( -0.040 -10.243 -0.118) 10.244 5.164 ( 0.040 -10.243 -0.118) 10.244 5.184 ( -0.061 -10.158 0.080) 10.159 5.184 ( 0.061 -10.158 0.080) 10.159 ======================= Grid point 135 (52/54) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.000 -0.836 -0.846) 1.189 0.494 ( 0.000 0.836 -0.846) 1.189 0.784 ( 0.000 -0.500 -1.399) 1.486 0.784 ( 0.000 0.500 -1.399) 1.486 0.958 ( 0.000 -0.649 2.447) 2.532 0.958 ( 0.000 0.649 2.447) 2.532 1.113 ( 0.000 -0.960 -0.199) 0.980 1.113 ( 0.000 0.960 -0.199) 0.980 1.155 ( 0.000 -3.673 2.141) 4.251 1.155 ( 0.000 3.673 2.141) 4.251 1.209 ( 0.000 -2.006 1.292) 2.386 1.209 ( 0.000 2.006 1.292) 2.386 1.280 ( 0.000 -0.024 4.687) 4.687 1.280 ( 0.000 0.024 4.687) 4.687 1.329 ( 0.000 -1.798 0.259) 1.817 1.329 ( 0.000 1.798 0.259) 1.817 1.388 ( 0.000 -0.853 -2.675) 2.808 1.388 ( 0.000 0.853 -2.675) 2.808 1.429 ( 0.000 -1.192 -3.209) 3.424 1.429 ( 0.000 1.192 -3.209) 3.424 1.504 ( 0.000 -2.646 3.985) 4.784 1.504 ( 0.000 2.646 3.985) 4.784 1.606 ( 0.000 -1.190 1.198) 1.688 1.606 ( 0.000 1.190 1.198) 1.688 1.646 ( 0.000 -3.166 -8.056) 8.655 1.646 ( 0.000 3.166 -8.056) 8.655 1.795 ( 0.000 -0.610 -0.793) 1.000 1.795 ( 0.000 0.610 -0.793) 1.000 1.847 ( 0.000 -2.199 -1.279) 2.544 1.847 ( 0.000 2.199 -1.279) 2.544 1.978 ( 0.000 -0.277 -1.210) 1.241 1.978 ( 0.000 0.277 -1.210) 1.241 2.261 ( 0.000 -1.887 2.315) 2.987 2.261 ( 0.000 1.887 2.315) 2.987 2.345 ( 0.000 -0.347 0.476) 0.589 2.345 ( 0.000 0.347 0.476) 0.589 2.444 ( 0.000 -1.964 0.068) 1.965 2.444 ( 0.000 1.964 0.068) 1.965 2.448 ( 0.000 -0.380 -0.193) 0.426 2.448 ( 0.000 0.380 -0.193) 0.426 2.757 ( 0.000 -0.272 0.742) 0.790 2.757 ( 0.000 0.272 0.742) 0.790 2.766 ( 0.000 -0.464 0.694) 0.835 2.766 ( 0.000 0.464 0.694) 0.835 3.187 ( 0.000 -1.116 0.089) 1.120 3.187 ( 0.000 1.116 0.089) 1.120 3.246 ( 0.000 -0.654 -1.107) 1.286 3.246 ( 0.000 0.654 -1.107) 1.286 3.422 ( 0.000 -3.566 0.077) 3.566 3.422 ( 0.000 3.566 0.077) 3.566 3.423 ( 0.000 -3.335 0.050) 3.335 3.423 ( 0.000 3.335 0.050) 3.335 3.642 ( 0.000 -2.469 0.311) 2.488 3.642 ( 0.000 2.469 0.311) 2.488 3.650 ( 0.000 -2.514 -0.435) 2.551 3.650 ( 0.000 2.514 -0.435) 2.551 3.963 ( 0.000 -0.536 -0.040) 0.538 3.963 ( 0.000 0.536 -0.040) 0.538 3.990 ( 0.000 -0.792 0.138) 0.804 3.990 ( 0.000 0.792 0.138) 0.804 4.283 ( 0.000 -0.034 0.033) 0.047 4.283 ( 0.000 0.034 0.033) 0.047 4.306 ( 0.000 -0.500 -0.083) 0.507 4.306 ( 0.000 0.500 -0.083) 0.507 4.963 ( 0.000 -2.716 0.017) 2.716 4.963 ( 0.000 2.716 0.017) 2.716 4.973 ( 0.000 -0.994 -0.068) 0.996 4.973 ( 0.000 0.994 -0.068) 0.996 4.996 ( 0.000 -3.903 0.338) 3.918 4.996 ( 0.000 3.903 0.338) 3.918 5.006 ( 0.000 -5.090 -0.299) 5.099 5.006 ( 0.000 5.090 -0.299) 5.099 ======================= Grid point 137 (53/54) ======================= q-point: ( 0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 4.349 -0.619 -0.778) 4.461 0.537 ( 4.349 0.619 -0.778) 4.461 0.737 ( -4.602 -0.432 -1.087) 4.748 0.737 ( -4.602 0.432 -1.087) 4.748 0.974 ( 1.665 -2.001 2.371) 3.521 0.974 ( 1.665 2.001 2.371) 3.521 1.086 ( -3.559 -2.853 2.498) 5.201 1.086 ( -3.559 2.853 2.498) 5.201 1.168 ( 2.332 -2.836 -0.293) 3.683 1.168 ( 2.332 2.836 -0.293) 3.683 1.216 ( 1.524 -3.668 1.774) 4.350 1.216 ( 1.524 3.668 1.774) 4.350 1.297 ( -0.888 -0.843 0.983) 1.571 1.297 ( -0.888 0.843 0.983) 1.571 1.315 ( -0.889 -1.398 0.647) 1.778 1.315 ( -0.889 1.398 0.647) 1.778 1.390 ( 0.754 -3.686 0.716) 3.829 1.390 ( 0.754 3.686 0.716) 3.829 1.422 ( -0.507 -0.375 -3.801) 3.853 1.422 ( -0.507 0.375 -3.801) 3.853 1.519 ( 1.592 -0.870 4.064) 4.451 1.519 ( 1.592 0.870 4.064) 4.451 1.596 ( -1.172 -1.701 1.386) 2.488 1.596 ( -1.172 1.701 1.386) 2.488 1.656 ( 1.113 -3.028 -7.741) 8.386 1.656 ( 1.113 3.028 -7.741) 8.386 1.744 ( -3.533 -2.203 -2.958) 5.107 1.744 ( -3.533 2.203 -2.958) 5.107 1.895 ( 3.161 -0.984 -0.379) 3.332 1.895 ( 3.161 0.984 -0.379) 3.332 1.970 ( -0.861 -0.434 -0.949) 1.353 1.970 ( -0.861 0.434 -0.949) 1.353 2.273 ( 1.221 -1.615 2.053) 2.883 2.273 ( 1.221 1.615 2.053) 2.883 2.332 ( -1.351 -0.721 0.775) 1.716 2.332 ( -1.351 0.721 0.775) 1.716 2.447 ( 0.267 -1.824 0.112) 1.847 2.447 ( 0.267 1.824 0.112) 1.847 2.449 ( 0.133 -0.931 -0.225) 0.967 2.449 ( 0.133 0.931 -0.225) 0.967 2.758 ( 0.089 -0.497 0.745) 0.900 2.758 ( 0.089 0.497 0.745) 0.900 2.764 ( -0.174 -0.636 0.707) 0.966 2.764 ( -0.174 0.636 0.707) 0.966 3.195 ( 0.880 -1.030 -0.117) 1.360 3.195 ( 0.880 1.030 -0.117) 1.360 3.237 ( -0.922 -0.700 -0.960) 1.504 3.237 ( -0.922 0.700 -0.960) 1.504 3.422 ( -0.014 -3.289 0.071) 3.290 3.422 ( -0.014 3.289 0.071) 3.290 3.422 ( -0.029 -3.129 0.055) 3.130 3.422 ( -0.029 3.129 0.055) 3.130 3.644 ( 0.146 -2.458 0.206) 2.471 3.644 ( 0.146 2.458 0.206) 2.471 3.649 ( -0.083 -2.489 -0.320) 2.511 3.649 ( -0.083 2.489 -0.320) 2.511 3.967 ( 0.383 -0.582 -0.017) 0.697 3.967 ( 0.383 0.582 -0.017) 0.697 3.986 ( -0.421 -0.761 0.109) 0.876 3.986 ( -0.421 0.761 0.109) 0.876 4.287 ( 0.381 -0.140 0.012) 0.406 4.287 ( 0.381 0.140 0.012) 0.406 4.303 ( -0.314 -0.443 -0.070) 0.547 4.303 ( -0.314 0.443 -0.070) 0.547 4.965 ( 0.193 -2.633 0.010) 2.640 4.965 ( 0.193 2.633 0.010) 2.640 4.972 ( -0.112 -1.549 -0.057) 1.554 4.972 ( -0.112 1.549 -0.057) 1.554 4.997 ( 0.090 -4.187 0.248) 4.195 4.997 ( 0.090 4.187 0.248) 4.195 5.004 ( -0.206 -5.008 -0.213) 5.017 5.004 ( -0.206 5.008 -0.213) 5.017 ======================= Grid point 139 (54/54) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -3.848 -3.319 -0.794) 5.143 0.636 ( -3.258 -3.157 -0.794) 4.606 0.636 ( 3.258 3.157 -0.794) 4.606 0.636 ( 3.848 3.319 -0.794) 5.143 1.018 ( -3.070 -2.870 2.632) 4.958 1.018 ( 1.830 -2.591 2.632) 4.122 1.018 ( -1.830 2.591 2.632) 4.122 1.018 ( 3.070 2.870 2.632) 4.958 1.220 ( -2.004 -5.513 0.206) 5.870 1.220 ( 1.392 -5.466 0.206) 5.644 1.220 ( -1.392 5.466 0.206) 5.644 1.220 ( 2.004 5.513 0.206) 5.870 1.287 ( -1.441 -1.922 0.531) 2.460 1.287 ( 0.070 -1.783 0.531) 1.861 1.287 ( -0.070 1.783 0.531) 1.861 1.287 ( 1.441 1.922 0.531) 2.460 1.409 ( -0.782 -2.794 -0.690) 2.982 1.409 ( 0.474 -2.776 -0.690) 2.900 1.409 ( -0.474 2.776 -0.690) 2.900 1.409 ( 0.782 2.794 -0.690) 2.982 1.560 ( -1.669 -2.946 2.895) 4.455 1.560 ( -0.032 -2.825 2.895) 4.045 1.560 ( 0.032 2.825 2.895) 4.045 1.560 ( 1.669 2.946 2.895) 4.455 1.688 ( -2.072 -3.873 -6.049) 7.475 1.688 ( 1.433 -3.800 -6.049) 7.285 1.688 ( -1.433 3.800 -6.049) 7.285 1.688 ( 2.072 3.873 -6.049) 7.475 1.944 ( -0.702 -4.646 -0.449) 4.720 1.944 ( -0.189 -4.633 -0.449) 4.659 1.944 ( 0.189 4.633 -0.449) 4.659 1.944 ( 0.702 4.646 -0.449) 4.720 2.302 ( -1.584 -1.439 1.423) 2.570 2.302 ( 0.444 -1.222 1.423) 1.928 2.302 ( -0.444 1.222 1.423) 1.928 2.302 ( 1.584 1.439 1.423) 2.570 2.451 ( -0.043 -1.680 -0.042) 1.681 2.451 ( 0.042 -1.680 -0.042) 1.681 2.451 ( -0.042 1.680 -0.042) 1.681 2.451 ( 0.043 1.680 -0.042) 1.681 2.761 ( -0.033 -4.544 0.733) 4.603 2.761 ( 0.026 -4.544 0.733) 4.603 2.761 ( -0.026 4.544 0.733) 4.603 2.761 ( 0.033 4.544 0.733) 4.603 3.216 ( -0.912 -1.627 -0.567) 1.950 3.216 ( 0.177 -1.565 -0.567) 1.674 3.216 ( -0.177 1.565 -0.567) 1.674 3.216 ( 0.912 1.627 -0.567) 1.950 3.422 ( -0.008 -4.850 0.062) 4.850 3.422 ( 0.008 -4.850 0.062) 4.850 3.422 ( -0.008 4.850 0.062) 4.850 3.422 ( 0.008 4.850 0.062) 4.850 3.647 ( -0.156 -2.548 -0.052) 2.554 3.647 ( 0.156 -2.548 -0.052) 2.554 3.647 ( -0.156 2.548 -0.052) 2.554 3.647 ( 0.156 2.548 -0.052) 2.554 3.976 ( -0.158 -3.392 0.043) 3.396 3.976 ( 0.067 -3.391 0.043) 3.392 3.976 ( -0.067 3.391 0.043) 3.392 3.976 ( 0.158 3.392 0.043) 3.396 4.296 ( -0.354 -0.582 -0.033) 0.682 4.296 ( 0.051 -0.556 -0.033) 0.559 4.296 ( -0.051 0.556 -0.033) 0.559 4.296 ( 0.354 0.582 -0.033) 0.682 4.969 ( -0.092 -5.625 -0.019) 5.626 4.969 ( 0.085 -5.625 -0.019) 5.626 4.969 ( -0.085 5.625 -0.019) 5.626 4.969 ( 0.092 5.625 -0.019) 5.626 5.000 ( -0.176 -5.824 0.013) 5.827 5.000 ( 0.173 -5.824 0.013) 5.827 5.000 ( -0.173 5.824 0.013) 5.827 5.000 ( 0.176 5.824 0.013) 5.827 =================== 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 3/14400 10.0 9.459 16.731 13.861 0.000 0.000 -0.000 3/14400 20.0 2.377 4.638 3.845 0.000 0.000 -0.000 3/14400 30.0 1.263 2.598 2.176 0.000 0.000 -0.000 3/14400 40.0 0.854 1.811 1.510 0.000 0.000 -0.000 3/14400 50.0 0.645 1.397 1.153 0.000 0.000 -0.000 3/14400 60.0 0.519 1.143 0.932 0.000 0.000 -0.000 3/14400 70.0 0.435 0.970 0.783 0.000 0.000 -0.000 3/14400 80.0 0.375 0.844 0.675 0.000 0.000 -0.000 3/14400 90.0 0.329 0.748 0.594 0.000 0.000 -0.000 3/14400 100.0 0.294 0.672 0.530 0.000 0.000 -0.000 3/14400 110.0 0.266 0.611 0.479 0.000 0.000 -0.000 3/14400 120.0 0.242 0.560 0.437 0.000 0.000 -0.000 3/14400 130.0 0.223 0.517 0.402 0.000 0.000 -0.000 3/14400 140.0 0.206 0.480 0.372 0.000 0.000 -0.000 3/14400 150.0 0.192 0.448 0.347 0.000 0.000 -0.000 3/14400 160.0 0.180 0.420 0.324 0.000 0.000 -0.000 3/14400 170.0 0.169 0.395 0.305 0.000 0.000 -0.000 3/14400 180.0 0.159 0.373 0.287 0.000 0.000 -0.000 3/14400 190.0 0.151 0.354 0.272 0.000 0.000 -0.000 3/14400 200.0 0.143 0.336 0.258 0.000 0.000 -0.000 3/14400 210.0 0.136 0.320 0.246 0.000 0.000 -0.000 3/14400 220.0 0.130 0.306 0.234 0.000 0.000 -0.000 3/14400 230.0 0.124 0.292 0.224 0.000 0.000 -0.000 3/14400 240.0 0.119 0.280 0.214 0.000 0.000 -0.000 3/14400 250.0 0.114 0.269 0.206 0.000 0.000 -0.000 3/14400 260.0 0.110 0.259 0.198 0.000 0.000 -0.000 3/14400 270.0 0.105 0.249 0.190 0.000 0.000 -0.000 3/14400 280.0 0.102 0.240 0.183 0.000 0.000 -0.000 3/14400 290.0 0.098 0.232 0.177 0.000 0.000 -0.000 3/14400 300.0 0.095 0.224 0.171 0.000 0.000 -0.000 3/14400 310.0 0.092 0.217 0.166 0.000 0.000 -0.000 3/14400 320.0 0.089 0.210 0.160 0.000 0.000 -0.000 3/14400 330.0 0.086 0.204 0.155 0.000 0.000 -0.000 3/14400 340.0 0.084 0.198 0.151 0.000 0.000 -0.000 3/14400 350.0 0.081 0.192 0.146 0.000 0.000 -0.000 3/14400 360.0 0.079 0.187 0.142 0.000 0.000 -0.000 3/14400 370.0 0.077 0.182 0.139 0.000 0.000 -0.000 3/14400 380.0 0.075 0.177 0.135 0.000 0.000 -0.000 3/14400 390.0 0.073 0.173 0.131 0.000 0.000 -0.000 3/14400 400.0 0.071 0.168 0.128 0.000 0.000 -0.000 3/14400 410.0 0.069 0.164 0.125 0.000 0.000 -0.000 3/14400 420.0 0.068 0.160 0.122 0.000 0.000 -0.000 3/14400 430.0 0.066 0.157 0.119 0.000 0.000 -0.000 3/14400 440.0 0.065 0.153 0.116 0.000 0.000 -0.000 3/14400 450.0 0.063 0.150 0.114 0.000 0.000 -0.000 3/14400 460.0 0.062 0.146 0.111 0.000 0.000 -0.000 3/14400 470.0 0.060 0.143 0.109 0.000 0.000 -0.000 3/14400 480.0 0.059 0.140 0.107 0.000 0.000 -0.000 3/14400 490.0 0.058 0.138 0.104 0.000 0.000 -0.000 3/14400 500.0 0.057 0.135 0.102 0.000 0.000 -0.000 3/14400 510.0 0.056 0.132 0.100 0.000 0.000 -0.000 3/14400 520.0 0.055 0.130 0.098 0.000 0.000 -0.000 3/14400 530.0 0.054 0.127 0.097 0.000 0.000 -0.000 3/14400 540.0 0.053 0.125 0.095 0.000 0.000 -0.000 3/14400 550.0 0.052 0.123 0.093 0.000 0.000 -0.000 3/14400 560.0 0.051 0.120 0.091 0.000 0.000 -0.000 3/14400 570.0 0.050 0.118 0.090 0.000 0.000 -0.000 3/14400 580.0 0.049 0.116 0.088 0.000 0.000 -0.000 3/14400 590.0 0.048 0.114 0.087 0.000 0.000 -0.000 3/14400 600.0 0.047 0.112 0.085 0.000 0.000 -0.000 3/14400 610.0 0.046 0.110 0.084 0.000 0.000 -0.000 3/14400 620.0 0.046 0.109 0.083 0.000 0.000 -0.000 3/14400 630.0 0.045 0.107 0.081 0.000 0.000 -0.000 3/14400 640.0 0.044 0.105 0.080 0.000 0.000 -0.000 3/14400 650.0 0.044 0.104 0.079 0.000 0.000 -0.000 3/14400 660.0 0.043 0.102 0.078 0.000 0.000 -0.000 3/14400 670.0 0.042 0.101 0.076 0.000 0.000 -0.000 3/14400 680.0 0.042 0.099 0.075 0.000 0.000 -0.000 3/14400 690.0 0.041 0.098 0.074 0.000 0.000 -0.000 3/14400 700.0 0.041 0.096 0.073 0.000 0.000 -0.000 3/14400 710.0 0.040 0.095 0.072 0.000 0.000 -0.000 3/14400 720.0 0.039 0.094 0.071 0.000 0.000 -0.000 3/14400 730.0 0.039 0.092 0.070 0.000 0.000 -0.000 3/14400 740.0 0.038 0.091 0.069 0.000 0.000 -0.000 3/14400 750.0 0.038 0.090 0.068 0.000 0.000 -0.000 3/14400 760.0 0.037 0.089 0.067 0.000 0.000 -0.000 3/14400 770.0 0.037 0.088 0.066 0.000 0.000 -0.000 3/14400 780.0 0.036 0.086 0.066 0.000 0.000 -0.000 3/14400 790.0 0.036 0.085 0.065 0.000 0.000 -0.000 3/14400 800.0 0.035 0.084 0.064 0.000 0.000 -0.000 3/14400 810.0 0.035 0.083 0.063 0.000 0.000 -0.000 3/14400 820.0 0.035 0.082 0.062 0.000 0.000 -0.000 3/14400 830.0 0.034 0.081 0.062 0.000 0.000 -0.000 3/14400 840.0 0.034 0.080 0.061 0.000 0.000 -0.000 3/14400 850.0 0.033 0.079 0.060 0.000 0.000 -0.000 3/14400 860.0 0.033 0.078 0.059 0.000 0.000 -0.000 3/14400 870.0 0.033 0.077 0.059 0.000 0.000 -0.000 3/14400 880.0 0.032 0.077 0.058 0.000 0.000 -0.000 3/14400 890.0 0.032 0.076 0.057 0.000 0.000 -0.000 3/14400 900.0 0.031 0.075 0.057 0.000 0.000 -0.000 3/14400 910.0 0.031 0.074 0.056 0.000 0.000 -0.000 3/14400 920.0 0.031 0.073 0.056 0.000 0.000 -0.000 3/14400 930.0 0.030 0.072 0.055 0.000 0.000 -0.000 3/14400 940.0 0.030 0.072 0.054 0.000 0.000 -0.000 3/14400 950.0 0.030 0.071 0.054 0.000 0.000 -0.000 3/14400 960.0 0.030 0.070 0.053 0.000 0.000 -0.000 3/14400 970.0 0.029 0.070 0.053 0.000 0.000 -0.000 3/14400 980.0 0.029 0.069 0.052 0.000 0.000 -0.000 3/14400 990.0 0.029 0.068 0.052 0.000 0.000 -0.000 3/14400 1000.0 0.028 0.067 0.051 0.000 0.000 -0.000 3/14400 Thermal conductivity related properties were written into "kappa-m4105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:47:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|