----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:55:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.704294900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.655212379999998 0.000000000000000 c 0.000000000000000 0.000000000000000 4.526884010000000 Atomic positions (fractional): *1 I 0.59387561700632 0.21393460884272 0.00000000000000 126.904 2 I 0.40612438299368 0.78606539115728 0.00000000000000 126.904 3 I 0.09387561700632 0.28606539115728 0.00000000000000 126.904 4 I 0.90612438299368 0.71393460884272 0.00000000000000 126.904 *5 I 0.44007477786659 0.38205856390730 0.50000000000000 126.904 6 I 0.55992522213341 0.61794143609270 0.50000000000000 126.904 7 I 0.94007477786659 0.11794143609270 0.50000000000000 126.904 8 I 0.05992522213341 0.88205856390730 0.50000000000000 126.904 *9 I 0.80783130376589 0.44428765952399 0.00000000000000 126.904 10 I 0.19216869623411 0.55571234047602 0.00000000000000 126.904 11 I 0.69216869623411 0.94428765952398 0.00000000000000 126.904 12 I 0.30783130376589 0.05571234047601 0.00000000000000 126.904 *13 Tl 0.39663891852375 0.92051023829446 0.50000000000000 204.383 14 Tl 0.60336108147625 0.07948976170553 0.50000000000000 204.383 *15 Tl 0.79614441756657 0.29559781951496 0.50000000000000 204.383 16 Tl 0.20385558243343 0.70440218048504 0.50000000000000 204.383 17 Tl 0.29614441756657 0.20440218048504 0.50000000000000 204.383 18 Tl 0.70385558243343 0.79559781951496 0.50000000000000 204.383 19 Tl 0.10336108147625 0.42051023829446 0.50000000000000 204.383 20 Tl 0.89663891852375 0.57948976170554 0.50000000000000 204.383 *21 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 22 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.704294900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.655212379999998 0.000000000000000 c 0.000000000000000 0.000000000000000 4.526884010000000 Atomic positions (fractional): *1 I 0.59387561700632 0.21393460884272 0.00000000000000 126.904 > 1 2 I 0.40612438299368 0.78606539115728 0.00000000000000 126.904 > 2 3 I 0.09387561700632 0.28606539115728 0.00000000000000 126.904 > 3 4 I 0.90612438299368 0.71393460884272 0.00000000000000 126.904 > 4 *5 I 0.44007477786659 0.38205856390730 0.50000000000000 126.904 > 5 6 I 0.55992522213341 0.61794143609270 0.50000000000000 126.904 > 6 7 I 0.94007477786659 0.11794143609270 0.50000000000000 126.904 > 7 8 I 0.05992522213341 0.88205856390730 0.50000000000000 126.904 > 8 *9 I 0.80783130376589 0.44428765952399 0.00000000000000 126.904 > 9 10 I 0.19216869623411 0.55571234047602 0.00000000000000 126.904 > 10 11 I 0.69216869623411 0.94428765952398 0.00000000000000 126.904 > 11 12 I 0.30783130376589 0.05571234047601 0.00000000000000 126.904 > 12 *13 Tl 0.39663891852375 0.92051023829446 0.50000000000000 204.383 > 13 14 Tl 0.60336108147625 0.07948976170553 0.50000000000000 204.383 > 14 *15 Tl 0.79614441756657 0.29559781951496 0.50000000000000 204.383 > 15 16 Tl 0.20385558243343 0.70440218048504 0.50000000000000 204.383 > 16 17 Tl 0.29614441756657 0.20440218048504 0.50000000000000 204.383 > 17 18 Tl 0.70385558243343 0.79559781951496 0.50000000000000 204.383 > 18 19 Tl 0.10336108147625 0.42051023829446 0.50000000000000 204.383 > 19 20 Tl 0.89663891852375 0.57948976170554 0.50000000000000 204.383 > 20 *21 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 21 22 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.408589800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.655212379999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.580652030000000 Atomic positions (fractional): *1 I 0.29693780850316 0.21393460884272 0.00000000000000 126.904 > 1 2 I 0.79693780850316 0.21393460884272 0.00000000000000 126.904 > 1 3 I 0.29693780850316 0.21393460884272 0.33333333333333 126.904 > 1 4 I 0.79693780850316 0.21393460884272 0.33333333333333 126.904 > 1 5 I 0.29693780850316 0.21393460884272 0.66666666666667 126.904 > 1 6 I 0.79693780850316 0.21393460884272 0.66666666666667 126.904 > 1 7 I 0.20306219149684 0.78606539115728 0.00000000000000 126.904 > 2 8 I 0.70306219149684 0.78606539115728 0.00000000000000 126.904 > 2 9 I 0.20306219149684 0.78606539115728 0.33333333333333 126.904 > 2 10 I 0.70306219149684 0.78606539115728 0.33333333333333 126.904 > 2 11 I 0.20306219149684 0.78606539115728 0.66666666666667 126.904 > 2 12 I 0.70306219149684 0.78606539115728 0.66666666666667 126.904 > 2 13 I 0.04693780850316 0.28606539115728 0.00000000000000 126.904 > 3 14 I 0.54693780850316 0.28606539115728 0.00000000000000 126.904 > 3 15 I 0.04693780850316 0.28606539115728 0.33333333333333 126.904 > 3 16 I 0.54693780850316 0.28606539115728 0.33333333333333 126.904 > 3 17 I 0.04693780850316 0.28606539115728 0.66666666666667 126.904 > 3 18 I 0.54693780850316 0.28606539115728 0.66666666666667 126.904 > 3 19 I 0.45306219149684 0.71393460884272 0.00000000000000 126.904 > 4 20 I 0.95306219149684 0.71393460884272 0.00000000000000 126.904 > 4 21 I 0.45306219149684 0.71393460884272 0.33333333333333 126.904 > 4 22 I 0.95306219149684 0.71393460884272 0.33333333333333 126.904 > 4 23 I 0.45306219149684 0.71393460884272 0.66666666666667 126.904 > 4 24 I 0.95306219149684 0.71393460884272 0.66666666666667 126.904 > 4 *25 I 0.22003738893330 0.38205856390730 0.16666666666667 126.904 > 5 26 I 0.72003738893330 0.38205856390730 0.16666666666667 126.904 > 5 27 I 0.22003738893330 0.38205856390730 0.50000000000000 126.904 > 5 28 I 0.72003738893330 0.38205856390730 0.50000000000000 126.904 > 5 29 I 0.22003738893330 0.38205856390730 0.83333333333333 126.904 > 5 30 I 0.72003738893330 0.38205856390730 0.83333333333333 126.904 > 5 31 I 0.27996261106670 0.61794143609270 0.16666666666667 126.904 > 6 32 I 0.77996261106670 0.61794143609270 0.16666666666667 126.904 > 6 33 I 0.27996261106670 0.61794143609270 0.50000000000000 126.904 > 6 34 I 0.77996261106670 0.61794143609270 0.50000000000000 126.904 > 6 35 I 0.27996261106670 0.61794143609270 0.83333333333333 126.904 > 6 36 I 0.77996261106670 0.61794143609270 0.83333333333333 126.904 > 6 37 I 0.47003738893330 0.11794143609270 0.16666666666667 126.904 > 7 38 I 0.97003738893330 0.11794143609270 0.16666666666667 126.904 > 7 39 I 0.47003738893330 0.11794143609270 0.50000000000000 126.904 > 7 40 I 0.97003738893330 0.11794143609270 0.50000000000000 126.904 > 7 41 I 0.47003738893330 0.11794143609270 0.83333333333333 126.904 > 7 42 I 0.97003738893330 0.11794143609270 0.83333333333333 126.904 > 7 43 I 0.02996261106670 0.88205856390730 0.16666666666667 126.904 > 8 44 I 0.52996261106670 0.88205856390730 0.16666666666667 126.904 > 8 45 I 0.02996261106670 0.88205856390730 0.50000000000000 126.904 > 8 46 I 0.52996261106670 0.88205856390730 0.50000000000000 126.904 > 8 47 I 0.02996261106670 0.88205856390730 0.83333333333333 126.904 > 8 48 I 0.52996261106670 0.88205856390730 0.83333333333333 126.904 > 8 *49 I 0.40391565188294 0.44428765952399 0.00000000000000 126.904 > 9 50 I 0.90391565188294 0.44428765952399 0.00000000000000 126.904 > 9 51 I 0.40391565188294 0.44428765952399 0.33333333333333 126.904 > 9 52 I 0.90391565188294 0.44428765952399 0.33333333333333 126.904 > 9 53 I 0.40391565188294 0.44428765952399 0.66666666666667 126.904 > 9 54 I 0.90391565188294 0.44428765952399 0.66666666666667 126.904 > 9 55 I 0.09608434811706 0.55571234047602 0.00000000000000 126.904 > 10 56 I 0.59608434811706 0.55571234047602 0.00000000000000 126.904 > 10 57 I 0.09608434811706 0.55571234047602 0.33333333333333 126.904 > 10 58 I 0.59608434811706 0.55571234047602 0.33333333333333 126.904 > 10 59 I 0.09608434811706 0.55571234047602 0.66666666666667 126.904 > 10 60 I 0.59608434811706 0.55571234047602 0.66666666666667 126.904 > 10 61 I 0.34608434811706 0.94428765952398 0.00000000000000 126.904 > 11 62 I 0.84608434811706 0.94428765952398 0.00000000000000 126.904 > 11 63 I 0.34608434811706 0.94428765952398 0.33333333333333 126.904 > 11 64 I 0.84608434811706 0.94428765952398 0.33333333333333 126.904 > 11 65 I 0.34608434811706 0.94428765952398 0.66666666666667 126.904 > 11 66 I 0.84608434811706 0.94428765952398 0.66666666666667 126.904 > 11 67 I 0.15391565188294 0.05571234047601 0.00000000000000 126.904 > 12 68 I 0.65391565188294 0.05571234047601 0.00000000000000 126.904 > 12 69 I 0.15391565188294 0.05571234047601 0.33333333333333 126.904 > 12 70 I 0.65391565188294 0.05571234047601 0.33333333333333 126.904 > 12 71 I 0.15391565188294 0.05571234047601 0.66666666666667 126.904 > 12 72 I 0.65391565188294 0.05571234047601 0.66666666666667 126.904 > 12 *73 Tl 0.19831945926187 0.92051023829446 0.16666666666667 204.383 > 13 74 Tl 0.69831945926187 0.92051023829446 0.16666666666667 204.383 > 13 75 Tl 0.19831945926187 0.92051023829446 0.50000000000000 204.383 > 13 76 Tl 0.69831945926187 0.92051023829446 0.50000000000000 204.383 > 13 77 Tl 0.19831945926187 0.92051023829446 0.83333333333333 204.383 > 13 78 Tl 0.69831945926187 0.92051023829446 0.83333333333333 204.383 > 13 79 Tl 0.30168054073813 0.07948976170553 0.16666666666667 204.383 > 14 80 Tl 0.80168054073813 0.07948976170553 0.16666666666667 204.383 > 14 81 Tl 0.30168054073813 0.07948976170553 0.50000000000000 204.383 > 14 82 Tl 0.80168054073813 0.07948976170553 0.50000000000000 204.383 > 14 83 Tl 0.30168054073813 0.07948976170553 0.83333333333333 204.383 > 14 84 Tl 0.80168054073813 0.07948976170553 0.83333333333333 204.383 > 14 *85 Tl 0.39807220878328 0.29559781951496 0.16666666666667 204.383 > 15 86 Tl 0.89807220878328 0.29559781951496 0.16666666666667 204.383 > 15 87 Tl 0.39807220878328 0.29559781951496 0.50000000000000 204.383 > 15 88 Tl 0.89807220878328 0.29559781951496 0.50000000000000 204.383 > 15 89 Tl 0.39807220878328 0.29559781951496 0.83333333333333 204.383 > 15 90 Tl 0.89807220878328 0.29559781951496 0.83333333333333 204.383 > 15 91 Tl 0.10192779121671 0.70440218048504 0.16666666666667 204.383 > 16 92 Tl 0.60192779121672 0.70440218048504 0.16666666666667 204.383 > 16 93 Tl 0.10192779121671 0.70440218048504 0.50000000000000 204.383 > 16 94 Tl 0.60192779121672 0.70440218048504 0.50000000000000 204.383 > 16 95 Tl 0.10192779121671 0.70440218048504 0.83333333333333 204.383 > 16 96 Tl 0.60192779121672 0.70440218048504 0.83333333333333 204.383 > 16 97 Tl 0.14807220878329 0.20440218048504 0.16666666666667 204.383 > 17 98 Tl 0.64807220878328 0.20440218048504 0.16666666666667 204.383 > 17 99 Tl 0.14807220878329 0.20440218048504 0.50000000000000 204.383 > 17 100 Tl 0.64807220878328 0.20440218048504 0.50000000000000 204.383 > 17 101 Tl 0.14807220878329 0.20440218048504 0.83333333333333 204.383 > 17 102 Tl 0.64807220878328 0.20440218048504 0.83333333333333 204.383 > 17 103 Tl 0.35192779121672 0.79559781951496 0.16666666666667 204.383 > 18 104 Tl 0.85192779121672 0.79559781951496 0.16666666666667 204.383 > 18 105 Tl 0.35192779121672 0.79559781951496 0.50000000000000 204.383 > 18 106 Tl 0.85192779121672 0.79559781951496 0.50000000000000 204.383 > 18 107 Tl 0.35192779121672 0.79559781951496 0.83333333333333 204.383 > 18 108 Tl 0.85192779121672 0.79559781951496 0.83333333333333 204.383 > 18 109 Tl 0.05168054073813 0.42051023829446 0.16666666666667 204.383 > 19 110 Tl 0.55168054073813 0.42051023829446 0.16666666666667 204.383 > 19 111 Tl 0.05168054073813 0.42051023829446 0.50000000000000 204.383 > 19 112 Tl 0.55168054073813 0.42051023829446 0.50000000000000 204.383 > 19 113 Tl 0.05168054073813 0.42051023829446 0.83333333333333 204.383 > 19 114 Tl 0.55168054073813 0.42051023829446 0.83333333333333 204.383 > 19 115 Tl 0.44831945926187 0.57948976170554 0.16666666666667 204.383 > 20 116 Tl 0.94831945926187 0.57948976170554 0.16666666666667 204.383 > 20 117 Tl 0.44831945926187 0.57948976170554 0.50000000000000 204.383 > 20 118 Tl 0.94831945926187 0.57948976170554 0.50000000000000 204.383 > 20 119 Tl 0.44831945926187 0.57948976170554 0.83333333333333 204.383 > 20 120 Tl 0.94831945926187 0.57948976170554 0.83333333333333 204.383 > 20 *121 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 21 122 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 21 123 Pb 0.00000000000000 0.00000000000000 0.33333333333333 207.200 > 21 124 Pb 0.50000000000000 0.00000000000000 0.33333333333333 207.200 > 21 125 Pb 0.00000000000000 0.00000000000000 0.66666666666667 207.200 > 21 126 Pb 0.50000000000000 0.00000000000000 0.66666666666667 207.200 > 21 127 Pb 0.25000000000000 0.50000000000000 0.00000000000000 207.200 > 22 128 Pb 0.75000000000000 0.50000000000000 0.00000000000000 207.200 > 22 129 Pb 0.25000000000000 0.50000000000000 0.33333333333333 207.200 > 22 130 Pb 0.75000000000000 0.50000000000000 0.33333333333333 207.200 > 22 131 Pb 0.25000000000000 0.50000000000000 0.66666666666667 207.200 > 22 132 Pb 0.75000000000000 0.50000000000000 0.66666666666667 207.200 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9248668 0.0000000 0.0000000 0.0000000 7.5552457 0.0000000 0.0000000 0.0000000 7.4636897 -------------------------- Born effective charges -------------------------- 1 I -1.7403957 -0.5489362 0.0000000 -0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 2 I -1.7403957 -0.5489362 0.0000000 -0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 3 I -1.7403957 0.5489362 0.0000000 0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 4 I -1.7403957 0.5489362 0.0000000 0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 5 I -1.8233857 -0.3645275 0.0000000 -0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 6 I -1.8233857 -0.3645275 0.0000000 -0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 7 I -1.8233857 0.3645275 0.0000000 0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 8 I -1.8233857 0.3645275 0.0000000 0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 9 I -2.7822745 0.1910673 0.0000000 0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 10 I -2.7822745 0.1910673 0.0000000 0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 11 I -2.7822745 -0.1910673 0.0000000 -0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 12 I -2.7822745 -0.1910673 0.0000000 -0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 13 Tl 2.1978195 -0.1116735 0.0000000 -0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 14 Tl 2.1978195 -0.1116735 0.0000000 -0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 15 Tl 2.1649216 0.1268387 0.0000000 0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 16 Tl 2.1649216 0.1268387 0.0000000 0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 17 Tl 2.1649216 -0.1268387 0.0000000 -0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 18 Tl 2.1649216 -0.1268387 0.0000000 -0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 19 Tl 2.1978195 0.1116735 0.0000000 0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 20 Tl 2.1978195 0.1116735 0.0000000 0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 21 Pb 3.9666295 0.0420326 0.0000000 0.4283504 2.9772026 0.0000000 0.0000000 0.0000000 3.8622861 22 Pb 3.9666295 -0.0420326 0.0000000 -0.4283504 2.9772026 0.0000000 0.0000000 0.0000000 3.8622861 ---------------------------------------------------------------------------- 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: 396/396 Permutation basis: 13530/13530 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1796 Number of blocks in projector: 1796 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: 486 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 241 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 241 Use standard eigh solver. Tree of FC basis block matrices: - (1796, 1766), data: False |-- (241, 241), data: True |-- (241, 241), data: True |-- (276, 270), data: True |-- (276, 270), data: True |-- (276, 270), data: True |-- (486, 474), data: True ----- Solver_atoms: 1 -- 132 / 132 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 3.230 Solver_block: 200 / 400 - Time: 3.247 Solver_block: 300 / 400 - Time: 3.241 Solver_block: 400 / 400 - Time: 3.240 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.004 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 396/396 Permutation basis: 13530/13530 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1796 Number of blocks in projector: 1796 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: 486 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 241 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 241 Use standard eigh solver. Tree of FC basis block matrices: - (1796, 1766), data: False |-- (241, 241), data: True |-- (241, 241), data: True |-- (276, 270), data: True |-- (276, 270), data: True |-- (276, 270), data: True |-- (486, 474), 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 07:55:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:55:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.704294900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.655212379999998 0.000000000000000 c 0.000000000000000 0.000000000000000 4.526884010000000 Atomic positions (fractional): 1 I 0.59387561700632 0.21393460884272 0.00000000000000 126.904 2 I 0.40612438299368 0.78606539115728 0.00000000000000 126.904 3 I 0.09387561700632 0.28606539115728 0.00000000000000 126.904 4 I 0.90612438299368 0.71393460884272 0.00000000000000 126.904 5 I 0.44007477786659 0.38205856390730 0.50000000000000 126.904 6 I 0.55992522213341 0.61794143609270 0.50000000000000 126.904 7 I 0.94007477786659 0.11794143609270 0.50000000000000 126.904 8 I 0.05992522213341 0.88205856390730 0.50000000000000 126.904 9 I 0.80783130376589 0.44428765952399 0.00000000000000 126.904 10 I 0.19216869623411 0.55571234047602 0.00000000000000 126.904 11 I 0.69216869623411 0.94428765952398 0.00000000000000 126.904 12 I 0.30783130376589 0.05571234047601 0.00000000000000 126.904 13 Tl 0.39663891852375 0.92051023829446 0.50000000000000 204.383 14 Tl 0.60336108147625 0.07948976170553 0.50000000000000 204.383 15 Tl 0.79614441756657 0.29559781951496 0.50000000000000 204.383 16 Tl 0.20385558243343 0.70440218048504 0.50000000000000 204.383 17 Tl 0.29614441756657 0.20440218048504 0.50000000000000 204.383 18 Tl 0.70385558243343 0.79559781951496 0.50000000000000 204.383 19 Tl 0.10336108147625 0.42051023829446 0.50000000000000 204.383 20 Tl 0.89663891852375 0.57948976170554 0.50000000000000 204.383 21 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 22 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.408589800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.655212379999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.580652030000000 Atomic positions (fractional): 1 I 0.29693780850316 0.21393460884272 0.00000000000000 126.904 > 1 2 I 0.79693780850316 0.21393460884272 0.00000000000000 126.904 > 1 3 I 0.29693780850316 0.21393460884272 0.33333333333333 126.904 > 1 4 I 0.79693780850316 0.21393460884272 0.33333333333333 126.904 > 1 5 I 0.29693780850316 0.21393460884272 0.66666666666667 126.904 > 1 6 I 0.79693780850316 0.21393460884272 0.66666666666667 126.904 > 1 7 I 0.20306219149684 0.78606539115728 0.00000000000000 126.904 > 7 8 I 0.70306219149684 0.78606539115728 0.00000000000000 126.904 > 7 9 I 0.20306219149684 0.78606539115728 0.33333333333333 126.904 > 7 10 I 0.70306219149684 0.78606539115728 0.33333333333333 126.904 > 7 11 I 0.20306219149684 0.78606539115728 0.66666666666667 126.904 > 7 12 I 0.70306219149684 0.78606539115728 0.66666666666667 126.904 > 7 13 I 0.04693780850316 0.28606539115728 0.00000000000000 126.904 > 13 14 I 0.54693780850316 0.28606539115728 0.00000000000000 126.904 > 13 15 I 0.04693780850316 0.28606539115728 0.33333333333333 126.904 > 13 16 I 0.54693780850316 0.28606539115728 0.33333333333333 126.904 > 13 17 I 0.04693780850316 0.28606539115728 0.66666666666667 126.904 > 13 18 I 0.54693780850316 0.28606539115728 0.66666666666667 126.904 > 13 19 I 0.45306219149684 0.71393460884272 0.00000000000000 126.904 > 19 20 I 0.95306219149684 0.71393460884272 0.00000000000000 126.904 > 19 21 I 0.45306219149684 0.71393460884272 0.33333333333333 126.904 > 19 22 I 0.95306219149684 0.71393460884272 0.33333333333333 126.904 > 19 23 I 0.45306219149684 0.71393460884272 0.66666666666667 126.904 > 19 24 I 0.95306219149684 0.71393460884272 0.66666666666667 126.904 > 19 25 I 0.22003738893330 0.38205856390730 0.16666666666667 126.904 > 25 26 I 0.72003738893330 0.38205856390730 0.16666666666667 126.904 > 25 27 I 0.22003738893330 0.38205856390730 0.50000000000000 126.904 > 25 28 I 0.72003738893330 0.38205856390730 0.50000000000000 126.904 > 25 29 I 0.22003738893330 0.38205856390730 0.83333333333333 126.904 > 25 30 I 0.72003738893330 0.38205856390730 0.83333333333333 126.904 > 25 31 I 0.27996261106670 0.61794143609270 0.16666666666667 126.904 > 31 32 I 0.77996261106670 0.61794143609270 0.16666666666667 126.904 > 31 33 I 0.27996261106670 0.61794143609270 0.50000000000000 126.904 > 31 34 I 0.77996261106670 0.61794143609270 0.50000000000000 126.904 > 31 35 I 0.27996261106670 0.61794143609270 0.83333333333333 126.904 > 31 36 I 0.77996261106670 0.61794143609270 0.83333333333333 126.904 > 31 37 I 0.47003738893330 0.11794143609270 0.16666666666667 126.904 > 37 38 I 0.97003738893330 0.11794143609270 0.16666666666667 126.904 > 37 39 I 0.47003738893330 0.11794143609270 0.50000000000000 126.904 > 37 40 I 0.97003738893330 0.11794143609270 0.50000000000000 126.904 > 37 41 I 0.47003738893330 0.11794143609270 0.83333333333333 126.904 > 37 42 I 0.97003738893330 0.11794143609270 0.83333333333333 126.904 > 37 43 I 0.02996261106670 0.88205856390730 0.16666666666667 126.904 > 43 44 I 0.52996261106670 0.88205856390730 0.16666666666667 126.904 > 43 45 I 0.02996261106670 0.88205856390730 0.50000000000000 126.904 > 43 46 I 0.52996261106670 0.88205856390730 0.50000000000000 126.904 > 43 47 I 0.02996261106670 0.88205856390730 0.83333333333333 126.904 > 43 48 I 0.52996261106670 0.88205856390730 0.83333333333333 126.904 > 43 49 I 0.40391565188294 0.44428765952399 0.00000000000000 126.904 > 49 50 I 0.90391565188294 0.44428765952399 0.00000000000000 126.904 > 49 51 I 0.40391565188294 0.44428765952399 0.33333333333333 126.904 > 49 52 I 0.90391565188294 0.44428765952399 0.33333333333333 126.904 > 49 53 I 0.40391565188294 0.44428765952399 0.66666666666667 126.904 > 49 54 I 0.90391565188294 0.44428765952399 0.66666666666667 126.904 > 49 55 I 0.09608434811706 0.55571234047602 0.00000000000000 126.904 > 55 56 I 0.59608434811706 0.55571234047602 0.00000000000000 126.904 > 55 57 I 0.09608434811706 0.55571234047602 0.33333333333333 126.904 > 55 58 I 0.59608434811706 0.55571234047602 0.33333333333333 126.904 > 55 59 I 0.09608434811706 0.55571234047602 0.66666666666667 126.904 > 55 60 I 0.59608434811706 0.55571234047602 0.66666666666667 126.904 > 55 61 I 0.34608434811706 0.94428765952398 0.00000000000000 126.904 > 61 62 I 0.84608434811706 0.94428765952398 0.00000000000000 126.904 > 61 63 I 0.34608434811706 0.94428765952398 0.33333333333333 126.904 > 61 64 I 0.84608434811706 0.94428765952398 0.33333333333333 126.904 > 61 65 I 0.34608434811706 0.94428765952398 0.66666666666667 126.904 > 61 66 I 0.84608434811706 0.94428765952398 0.66666666666667 126.904 > 61 67 I 0.15391565188294 0.05571234047601 0.00000000000000 126.904 > 67 68 I 0.65391565188294 0.05571234047601 0.00000000000000 126.904 > 67 69 I 0.15391565188294 0.05571234047601 0.33333333333333 126.904 > 67 70 I 0.65391565188294 0.05571234047601 0.33333333333333 126.904 > 67 71 I 0.15391565188294 0.05571234047601 0.66666666666667 126.904 > 67 72 I 0.65391565188294 0.05571234047601 0.66666666666667 126.904 > 67 73 Tl 0.19831945926187 0.92051023829446 0.16666666666667 204.383 > 73 74 Tl 0.69831945926187 0.92051023829446 0.16666666666667 204.383 > 73 75 Tl 0.19831945926187 0.92051023829446 0.50000000000000 204.383 > 73 76 Tl 0.69831945926187 0.92051023829446 0.50000000000000 204.383 > 73 77 Tl 0.19831945926187 0.92051023829446 0.83333333333333 204.383 > 73 78 Tl 0.69831945926187 0.92051023829446 0.83333333333333 204.383 > 73 79 Tl 0.30168054073813 0.07948976170553 0.16666666666667 204.383 > 79 80 Tl 0.80168054073813 0.07948976170553 0.16666666666667 204.383 > 79 81 Tl 0.30168054073813 0.07948976170553 0.50000000000000 204.383 > 79 82 Tl 0.80168054073813 0.07948976170553 0.50000000000000 204.383 > 79 83 Tl 0.30168054073813 0.07948976170553 0.83333333333333 204.383 > 79 84 Tl 0.80168054073813 0.07948976170553 0.83333333333333 204.383 > 79 85 Tl 0.39807220878328 0.29559781951496 0.16666666666667 204.383 > 85 86 Tl 0.89807220878328 0.29559781951496 0.16666666666667 204.383 > 85 87 Tl 0.39807220878328 0.29559781951496 0.50000000000000 204.383 > 85 88 Tl 0.89807220878328 0.29559781951496 0.50000000000000 204.383 > 85 89 Tl 0.39807220878328 0.29559781951496 0.83333333333333 204.383 > 85 90 Tl 0.89807220878328 0.29559781951496 0.83333333333333 204.383 > 85 91 Tl 0.10192779121671 0.70440218048504 0.16666666666667 204.383 > 91 92 Tl 0.60192779121672 0.70440218048504 0.16666666666667 204.383 > 91 93 Tl 0.10192779121671 0.70440218048504 0.50000000000000 204.383 > 91 94 Tl 0.60192779121672 0.70440218048504 0.50000000000000 204.383 > 91 95 Tl 0.10192779121671 0.70440218048504 0.83333333333333 204.383 > 91 96 Tl 0.60192779121672 0.70440218048504 0.83333333333333 204.383 > 91 97 Tl 0.14807220878329 0.20440218048504 0.16666666666667 204.383 > 97 98 Tl 0.64807220878328 0.20440218048504 0.16666666666667 204.383 > 97 99 Tl 0.14807220878329 0.20440218048504 0.50000000000000 204.383 > 97 100 Tl 0.64807220878328 0.20440218048504 0.50000000000000 204.383 > 97 101 Tl 0.14807220878329 0.20440218048504 0.83333333333333 204.383 > 97 102 Tl 0.64807220878328 0.20440218048504 0.83333333333333 204.383 > 97 103 Tl 0.35192779121672 0.79559781951496 0.16666666666667 204.383 > 103 104 Tl 0.85192779121672 0.79559781951496 0.16666666666667 204.383 > 103 105 Tl 0.35192779121672 0.79559781951496 0.50000000000000 204.383 > 103 106 Tl 0.85192779121672 0.79559781951496 0.50000000000000 204.383 > 103 107 Tl 0.35192779121672 0.79559781951496 0.83333333333333 204.383 > 103 108 Tl 0.85192779121672 0.79559781951496 0.83333333333333 204.383 > 103 109 Tl 0.05168054073813 0.42051023829446 0.16666666666667 204.383 > 109 110 Tl 0.55168054073813 0.42051023829446 0.16666666666667 204.383 > 109 111 Tl 0.05168054073813 0.42051023829446 0.50000000000000 204.383 > 109 112 Tl 0.55168054073813 0.42051023829446 0.50000000000000 204.383 > 109 113 Tl 0.05168054073813 0.42051023829446 0.83333333333333 204.383 > 109 114 Tl 0.55168054073813 0.42051023829446 0.83333333333333 204.383 > 109 115 Tl 0.44831945926187 0.57948976170554 0.16666666666667 204.383 > 115 116 Tl 0.94831945926187 0.57948976170554 0.16666666666667 204.383 > 115 117 Tl 0.44831945926187 0.57948976170554 0.50000000000000 204.383 > 115 118 Tl 0.94831945926187 0.57948976170554 0.50000000000000 204.383 > 115 119 Tl 0.44831945926187 0.57948976170554 0.83333333333333 204.383 > 115 120 Tl 0.94831945926187 0.57948976170554 0.83333333333333 204.383 > 115 121 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 121 122 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 121 123 Pb 0.00000000000000 0.00000000000000 0.33333333333333 207.200 > 121 124 Pb 0.50000000000000 0.00000000000000 0.33333333333333 207.200 > 121 125 Pb 0.00000000000000 0.00000000000000 0.66666666666667 207.200 > 121 126 Pb 0.50000000000000 0.00000000000000 0.66666666666667 207.200 > 121 127 Pb 0.25000000000000 0.50000000000000 0.00000000000000 207.200 > 127 128 Pb 0.75000000000000 0.50000000000000 0.00000000000000 207.200 > 127 129 Pb 0.25000000000000 0.50000000000000 0.33333333333333 207.200 > 127 130 Pb 0.75000000000000 0.50000000000000 0.33333333333333 207.200 > 127 131 Pb 0.25000000000000 0.50000000000000 0.66666666666667 207.200 > 127 132 Pb 0.75000000000000 0.50000000000000 0.66666666666667 207.200 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9248668 0.0000000 0.0000000 0.0000000 7.5552457 0.0000000 0.0000000 0.0000000 7.4636897 -------------------------- Born effective charges -------------------------- 1 I -1.7403957 -0.5489362 0.0000000 -0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 2 I -1.7403957 -0.5489362 0.0000000 -0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 3 I -1.7403957 0.5489362 0.0000000 0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 4 I -1.7403957 0.5489362 0.0000000 0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 5 I -1.8233857 -0.3645275 0.0000000 -0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 6 I -1.8233857 -0.3645275 0.0000000 -0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 7 I -1.8233857 0.3645275 0.0000000 0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 8 I -1.8233857 0.3645275 0.0000000 0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 9 I -2.7822745 0.1910673 0.0000000 0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 10 I -2.7822745 0.1910673 0.0000000 0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 11 I -2.7822745 -0.1910673 0.0000000 -0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 12 I -2.7822745 -0.1910673 0.0000000 -0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 13 Tl 2.1978195 -0.1116735 0.0000000 -0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 14 Tl 2.1978195 -0.1116735 0.0000000 -0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 15 Tl 2.1649216 0.1268387 0.0000000 0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 16 Tl 2.1649216 0.1268387 0.0000000 0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 17 Tl 2.1649216 -0.1268387 0.0000000 -0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 18 Tl 2.1649216 -0.1268387 0.0000000 -0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 19 Tl 2.1978195 0.1116735 0.0000000 0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 20 Tl 2.1978195 0.1116735 0.0000000 0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 21 Pb 3.9666295 0.0420326 0.0000000 0.4283504 2.9772026 0.0000000 0.0000000 0.0000000 3.8622861 22 Pb 3.9666295 -0.0420326 0.0000000 -0.4283504 2.9772026 0.0000000 0.0000000 0.0000000 3.8622861 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 85, 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[ 121, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:56:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:56:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.704294900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.655212379999998 0.000000000000000 c 0.000000000000000 0.000000000000000 4.526884010000000 Atomic positions (fractional): 1 I 0.59387561700632 0.21393460884272 0.00000000000000 126.904 2 I 0.40612438299368 0.78606539115728 0.00000000000000 126.904 3 I 0.09387561700632 0.28606539115728 0.00000000000000 126.904 4 I 0.90612438299368 0.71393460884272 0.00000000000000 126.904 5 I 0.44007477786659 0.38205856390730 0.50000000000000 126.904 6 I 0.55992522213341 0.61794143609270 0.50000000000000 126.904 7 I 0.94007477786659 0.11794143609270 0.50000000000000 126.904 8 I 0.05992522213341 0.88205856390730 0.50000000000000 126.904 9 I 0.80783130376589 0.44428765952399 0.00000000000000 126.904 10 I 0.19216869623411 0.55571234047602 0.00000000000000 126.904 11 I 0.69216869623411 0.94428765952398 0.00000000000000 126.904 12 I 0.30783130376589 0.05571234047601 0.00000000000000 126.904 13 Tl 0.39663891852375 0.92051023829446 0.50000000000000 204.383 14 Tl 0.60336108147625 0.07948976170553 0.50000000000000 204.383 15 Tl 0.79614441756657 0.29559781951496 0.50000000000000 204.383 16 Tl 0.20385558243343 0.70440218048504 0.50000000000000 204.383 17 Tl 0.29614441756657 0.20440218048504 0.50000000000000 204.383 18 Tl 0.70385558243343 0.79559781951496 0.50000000000000 204.383 19 Tl 0.10336108147625 0.42051023829446 0.50000000000000 204.383 20 Tl 0.89663891852375 0.57948976170554 0.50000000000000 204.383 21 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 22 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.408589800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.655212379999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.580652030000000 Atomic positions (fractional): 1 I 0.29693780850316 0.21393460884272 0.00000000000000 126.904 > 1 2 I 0.79693780850316 0.21393460884272 0.00000000000000 126.904 > 1 3 I 0.29693780850316 0.21393460884272 0.33333333333333 126.904 > 1 4 I 0.79693780850316 0.21393460884272 0.33333333333333 126.904 > 1 5 I 0.29693780850316 0.21393460884272 0.66666666666667 126.904 > 1 6 I 0.79693780850316 0.21393460884272 0.66666666666667 126.904 > 1 7 I 0.20306219149684 0.78606539115728 0.00000000000000 126.904 > 7 8 I 0.70306219149684 0.78606539115728 0.00000000000000 126.904 > 7 9 I 0.20306219149684 0.78606539115728 0.33333333333333 126.904 > 7 10 I 0.70306219149684 0.78606539115728 0.33333333333333 126.904 > 7 11 I 0.20306219149684 0.78606539115728 0.66666666666667 126.904 > 7 12 I 0.70306219149684 0.78606539115728 0.66666666666667 126.904 > 7 13 I 0.04693780850316 0.28606539115728 0.00000000000000 126.904 > 13 14 I 0.54693780850316 0.28606539115728 0.00000000000000 126.904 > 13 15 I 0.04693780850316 0.28606539115728 0.33333333333333 126.904 > 13 16 I 0.54693780850316 0.28606539115728 0.33333333333333 126.904 > 13 17 I 0.04693780850316 0.28606539115728 0.66666666666667 126.904 > 13 18 I 0.54693780850316 0.28606539115728 0.66666666666667 126.904 > 13 19 I 0.45306219149684 0.71393460884272 0.00000000000000 126.904 > 19 20 I 0.95306219149684 0.71393460884272 0.00000000000000 126.904 > 19 21 I 0.45306219149684 0.71393460884272 0.33333333333333 126.904 > 19 22 I 0.95306219149684 0.71393460884272 0.33333333333333 126.904 > 19 23 I 0.45306219149684 0.71393460884272 0.66666666666667 126.904 > 19 24 I 0.95306219149684 0.71393460884272 0.66666666666667 126.904 > 19 25 I 0.22003738893330 0.38205856390730 0.16666666666667 126.904 > 25 26 I 0.72003738893330 0.38205856390730 0.16666666666667 126.904 > 25 27 I 0.22003738893330 0.38205856390730 0.50000000000000 126.904 > 25 28 I 0.72003738893330 0.38205856390730 0.50000000000000 126.904 > 25 29 I 0.22003738893330 0.38205856390730 0.83333333333333 126.904 > 25 30 I 0.72003738893330 0.38205856390730 0.83333333333333 126.904 > 25 31 I 0.27996261106670 0.61794143609270 0.16666666666667 126.904 > 31 32 I 0.77996261106670 0.61794143609270 0.16666666666667 126.904 > 31 33 I 0.27996261106670 0.61794143609270 0.50000000000000 126.904 > 31 34 I 0.77996261106670 0.61794143609270 0.50000000000000 126.904 > 31 35 I 0.27996261106670 0.61794143609270 0.83333333333333 126.904 > 31 36 I 0.77996261106670 0.61794143609270 0.83333333333333 126.904 > 31 37 I 0.47003738893330 0.11794143609270 0.16666666666667 126.904 > 37 38 I 0.97003738893330 0.11794143609270 0.16666666666667 126.904 > 37 39 I 0.47003738893330 0.11794143609270 0.50000000000000 126.904 > 37 40 I 0.97003738893330 0.11794143609270 0.50000000000000 126.904 > 37 41 I 0.47003738893330 0.11794143609270 0.83333333333333 126.904 > 37 42 I 0.97003738893330 0.11794143609270 0.83333333333333 126.904 > 37 43 I 0.02996261106670 0.88205856390730 0.16666666666667 126.904 > 43 44 I 0.52996261106670 0.88205856390730 0.16666666666667 126.904 > 43 45 I 0.02996261106670 0.88205856390730 0.50000000000000 126.904 > 43 46 I 0.52996261106670 0.88205856390730 0.50000000000000 126.904 > 43 47 I 0.02996261106670 0.88205856390730 0.83333333333333 126.904 > 43 48 I 0.52996261106670 0.88205856390730 0.83333333333333 126.904 > 43 49 I 0.40391565188294 0.44428765952399 0.00000000000000 126.904 > 49 50 I 0.90391565188294 0.44428765952399 0.00000000000000 126.904 > 49 51 I 0.40391565188294 0.44428765952399 0.33333333333333 126.904 > 49 52 I 0.90391565188294 0.44428765952399 0.33333333333333 126.904 > 49 53 I 0.40391565188294 0.44428765952399 0.66666666666667 126.904 > 49 54 I 0.90391565188294 0.44428765952399 0.66666666666667 126.904 > 49 55 I 0.09608434811706 0.55571234047602 0.00000000000000 126.904 > 55 56 I 0.59608434811706 0.55571234047602 0.00000000000000 126.904 > 55 57 I 0.09608434811706 0.55571234047602 0.33333333333333 126.904 > 55 58 I 0.59608434811706 0.55571234047602 0.33333333333333 126.904 > 55 59 I 0.09608434811706 0.55571234047602 0.66666666666667 126.904 > 55 60 I 0.59608434811706 0.55571234047602 0.66666666666667 126.904 > 55 61 I 0.34608434811706 0.94428765952398 0.00000000000000 126.904 > 61 62 I 0.84608434811706 0.94428765952398 0.00000000000000 126.904 > 61 63 I 0.34608434811706 0.94428765952398 0.33333333333333 126.904 > 61 64 I 0.84608434811706 0.94428765952398 0.33333333333333 126.904 > 61 65 I 0.34608434811706 0.94428765952398 0.66666666666667 126.904 > 61 66 I 0.84608434811706 0.94428765952398 0.66666666666667 126.904 > 61 67 I 0.15391565188294 0.05571234047601 0.00000000000000 126.904 > 67 68 I 0.65391565188294 0.05571234047601 0.00000000000000 126.904 > 67 69 I 0.15391565188294 0.05571234047601 0.33333333333333 126.904 > 67 70 I 0.65391565188294 0.05571234047601 0.33333333333333 126.904 > 67 71 I 0.15391565188294 0.05571234047601 0.66666666666667 126.904 > 67 72 I 0.65391565188294 0.05571234047601 0.66666666666667 126.904 > 67 73 Tl 0.19831945926187 0.92051023829446 0.16666666666667 204.383 > 73 74 Tl 0.69831945926187 0.92051023829446 0.16666666666667 204.383 > 73 75 Tl 0.19831945926187 0.92051023829446 0.50000000000000 204.383 > 73 76 Tl 0.69831945926187 0.92051023829446 0.50000000000000 204.383 > 73 77 Tl 0.19831945926187 0.92051023829446 0.83333333333333 204.383 > 73 78 Tl 0.69831945926187 0.92051023829446 0.83333333333333 204.383 > 73 79 Tl 0.30168054073813 0.07948976170553 0.16666666666667 204.383 > 79 80 Tl 0.80168054073813 0.07948976170553 0.16666666666667 204.383 > 79 81 Tl 0.30168054073813 0.07948976170553 0.50000000000000 204.383 > 79 82 Tl 0.80168054073813 0.07948976170553 0.50000000000000 204.383 > 79 83 Tl 0.30168054073813 0.07948976170553 0.83333333333333 204.383 > 79 84 Tl 0.80168054073813 0.07948976170553 0.83333333333333 204.383 > 79 85 Tl 0.39807220878328 0.29559781951496 0.16666666666667 204.383 > 85 86 Tl 0.89807220878328 0.29559781951496 0.16666666666667 204.383 > 85 87 Tl 0.39807220878328 0.29559781951496 0.50000000000000 204.383 > 85 88 Tl 0.89807220878328 0.29559781951496 0.50000000000000 204.383 > 85 89 Tl 0.39807220878328 0.29559781951496 0.83333333333333 204.383 > 85 90 Tl 0.89807220878328 0.29559781951496 0.83333333333333 204.383 > 85 91 Tl 0.10192779121671 0.70440218048504 0.16666666666667 204.383 > 91 92 Tl 0.60192779121672 0.70440218048504 0.16666666666667 204.383 > 91 93 Tl 0.10192779121671 0.70440218048504 0.50000000000000 204.383 > 91 94 Tl 0.60192779121672 0.70440218048504 0.50000000000000 204.383 > 91 95 Tl 0.10192779121671 0.70440218048504 0.83333333333333 204.383 > 91 96 Tl 0.60192779121672 0.70440218048504 0.83333333333333 204.383 > 91 97 Tl 0.14807220878329 0.20440218048504 0.16666666666667 204.383 > 97 98 Tl 0.64807220878328 0.20440218048504 0.16666666666667 204.383 > 97 99 Tl 0.14807220878329 0.20440218048504 0.50000000000000 204.383 > 97 100 Tl 0.64807220878328 0.20440218048504 0.50000000000000 204.383 > 97 101 Tl 0.14807220878329 0.20440218048504 0.83333333333333 204.383 > 97 102 Tl 0.64807220878328 0.20440218048504 0.83333333333333 204.383 > 97 103 Tl 0.35192779121672 0.79559781951496 0.16666666666667 204.383 > 103 104 Tl 0.85192779121672 0.79559781951496 0.16666666666667 204.383 > 103 105 Tl 0.35192779121672 0.79559781951496 0.50000000000000 204.383 > 103 106 Tl 0.85192779121672 0.79559781951496 0.50000000000000 204.383 > 103 107 Tl 0.35192779121672 0.79559781951496 0.83333333333333 204.383 > 103 108 Tl 0.85192779121672 0.79559781951496 0.83333333333333 204.383 > 103 109 Tl 0.05168054073813 0.42051023829446 0.16666666666667 204.383 > 109 110 Tl 0.55168054073813 0.42051023829446 0.16666666666667 204.383 > 109 111 Tl 0.05168054073813 0.42051023829446 0.50000000000000 204.383 > 109 112 Tl 0.55168054073813 0.42051023829446 0.50000000000000 204.383 > 109 113 Tl 0.05168054073813 0.42051023829446 0.83333333333333 204.383 > 109 114 Tl 0.55168054073813 0.42051023829446 0.83333333333333 204.383 > 109 115 Tl 0.44831945926187 0.57948976170554 0.16666666666667 204.383 > 115 116 Tl 0.94831945926187 0.57948976170554 0.16666666666667 204.383 > 115 117 Tl 0.44831945926187 0.57948976170554 0.50000000000000 204.383 > 115 118 Tl 0.94831945926187 0.57948976170554 0.50000000000000 204.383 > 115 119 Tl 0.44831945926187 0.57948976170554 0.83333333333333 204.383 > 115 120 Tl 0.94831945926187 0.57948976170554 0.83333333333333 204.383 > 115 121 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 121 122 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 121 123 Pb 0.00000000000000 0.00000000000000 0.33333333333333 207.200 > 121 124 Pb 0.50000000000000 0.00000000000000 0.33333333333333 207.200 > 121 125 Pb 0.00000000000000 0.00000000000000 0.66666666666667 207.200 > 121 126 Pb 0.50000000000000 0.00000000000000 0.66666666666667 207.200 > 121 127 Pb 0.25000000000000 0.50000000000000 0.00000000000000 207.200 > 127 128 Pb 0.75000000000000 0.50000000000000 0.00000000000000 207.200 > 127 129 Pb 0.25000000000000 0.50000000000000 0.33333333333333 207.200 > 127 130 Pb 0.75000000000000 0.50000000000000 0.33333333333333 207.200 > 127 131 Pb 0.25000000000000 0.50000000000000 0.66666666666667 207.200 > 127 132 Pb 0.75000000000000 0.50000000000000 0.66666666666667 207.200 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9248668 0.0000000 0.0000000 0.0000000 7.5552457 0.0000000 0.0000000 0.0000000 7.4636897 -------------------------- Born effective charges -------------------------- 1 I -1.7403957 -0.5489362 0.0000000 -0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 2 I -1.7403957 -0.5489362 0.0000000 -0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 3 I -1.7403957 0.5489362 0.0000000 0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 4 I -1.7403957 0.5489362 0.0000000 0.4553905 -1.9708115 0.0000000 0.0000000 0.0000000 -2.7412534 5 I -1.8233857 -0.3645275 0.0000000 -0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 6 I -1.8233857 -0.3645275 0.0000000 -0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 7 I -1.8233857 0.3645275 0.0000000 0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 8 I -1.8233857 0.3645275 0.0000000 0.2615339 -2.0378477 0.0000000 0.0000000 0.0000000 -1.9396369 9 I -2.7822745 0.1910673 0.0000000 0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 10 I -2.7822745 0.1910673 0.0000000 0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 11 I -2.7822745 -0.1910673 0.0000000 -0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 12 I -2.7822745 -0.1910673 0.0000000 -0.3826390 -2.0667941 0.0000000 0.0000000 0.0000000 -1.7933937 13 Tl 2.1978195 -0.1116735 0.0000000 -0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 14 Tl 2.1978195 -0.1116735 0.0000000 -0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 15 Tl 2.1649216 0.1268387 0.0000000 0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 16 Tl 2.1649216 0.1268387 0.0000000 0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 17 Tl 2.1649216 -0.1268387 0.0000000 -0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 18 Tl 2.1649216 -0.1268387 0.0000000 -0.1788112 2.3838067 0.0000000 0.0000000 0.0000000 2.2992532 19 Tl 2.1978195 0.1116735 0.0000000 0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 20 Tl 2.1978195 0.1116735 0.0000000 0.0959481 2.2030453 0.0000000 0.0000000 0.0000000 2.2438877 21 Pb 3.9666295 0.0420326 0.0000000 0.4283504 2.9772026 0.0000000 0.0000000 0.0000000 3.8622861 22 Pb 3.9666295 -0.0420326 0.0000000 -0.4283504 2.9772026 0.0000000 0.0000000 0.0000000 3.8622861 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 ... [ 5 3 11 ] 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: 0.44, Number of G-points: 289, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.466 ( 0.000 0.000 0.000) 0.000 0.494 ( 0.000 0.000 0.000) 0.000 0.590 ( 0.000 0.000 0.000) 0.000 0.605 ( 0.000 0.000 0.000) 0.000 0.664 ( 0.000 0.000 0.000) 0.000 0.680 ( 0.000 0.000 0.000) 0.000 0.719 ( 0.000 0.000 0.000) 0.000 0.747 ( 0.000 0.000 0.000) 0.000 0.751 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.850 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.000 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 9.473 0.000 0.000) 9.473 0.213 ( 9.906 0.000 0.000) 9.906 0.407 ( 15.524 0.000 0.000) 15.524 0.492 ( 2.358 0.000 0.000) 2.358 0.557 ( 5.994 0.000 0.000) 5.994 0.590 ( -0.382 0.000 0.000) 0.382 0.642 ( 0.695 0.000 0.000) 0.695 0.675 ( -0.406 0.000 0.000) 0.406 0.679 ( 1.353 0.000 0.000) 1.353 0.682 ( -2.686 0.000 0.000) 2.686 0.704 ( -3.067 0.000 0.000) 3.067 0.758 ( -0.154 0.000 0.000) 0.154 0.772 ( -2.898 0.000 0.000) 2.898 0.777 ( -0.243 0.000 0.000) 0.243 0.861 ( 0.560 0.000 0.000) 0.560 0.866 ( -2.871 0.000 0.000) 2.871 0.904 ( -0.563 0.000 0.000) 0.563 0.912 ( 1.912 0.000 0.000) 1.912 0.955 ( 0.845 0.000 0.000) 0.845 0.986 ( -0.109 0.000 0.000) 0.109 1.006 ( 0.091 0.000 0.000) 0.091 1.010 ( 2.439 0.000 0.000) 2.439 1.025 ( 0.443 0.000 0.000) 0.443 1.085 ( 1.016 0.000 0.000) 1.016 1.087 ( 3.900 0.000 0.000) 3.900 1.194 ( -1.077 0.000 0.000) 1.077 1.256 ( -2.761 0.000 0.000) 2.761 1.270 ( -1.232 0.000 0.000) 1.232 1.423 ( -2.306 0.000 0.000) 2.306 1.431 ( -2.875 0.000 0.000) 2.875 1.508 ( -0.203 0.000 0.000) 0.203 1.570 ( -0.043 0.000 0.000) 0.043 1.572 ( -0.047 0.000 0.000) 0.047 1.604 ( -0.260 0.000 0.000) 0.260 1.618 ( -1.089 0.000 0.000) 1.089 1.642 ( -1.066 0.000 0.000) 1.066 1.649 ( 1.483 0.000 0.000) 1.483 1.777 ( -1.913 0.000 0.000) 1.913 1.815 ( -2.109 0.000 0.000) 2.109 1.821 ( -2.449 0.000 0.000) 2.449 1.866 ( 2.085 0.000 0.000) 2.085 1.869 ( 1.667 0.000 0.000) 1.667 1.890 ( 2.039 0.000 0.000) 2.039 1.894 ( 1.343 0.000 0.000) 1.343 2.007 ( 0.099 0.000 0.000) 0.099 2.011 ( 0.062 0.000 0.000) 0.062 2.014 ( -1.651 0.000 0.000) 1.651 2.040 ( -1.306 0.000 0.000) 1.306 2.068 ( -2.360 0.000 0.000) 2.360 2.114 ( 0.252 0.000 0.000) 0.252 2.117 ( 0.318 0.000 0.000) 0.318 2.123 ( -3.247 0.000 0.000) 3.247 2.231 ( 0.186 0.000 0.000) 0.186 2.238 ( -1.329 0.000 0.000) 1.329 2.289 ( 0.261 0.000 0.000) 0.261 2.299 ( 0.017 0.000 0.000) 0.017 2.398 ( 2.656 0.000 0.000) 2.656 2.469 ( -1.701 0.000 0.000) 1.701 2.628 ( -2.525 0.000 0.000) 2.525 2.637 ( -0.153 0.000 0.000) 0.153 2.873 ( 0.498 0.000 0.000) 0.498 2.887 ( 1.661 0.000 0.000) 1.661 2.981 ( 9.213 0.000 0.000) 9.213 3.012 ( 1.651 0.000 0.000) 1.651 3.183 ( -0.812 0.000 0.000) 0.812 3.267 ( -3.322 0.000 0.000) 3.322 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 8.190 0.000 0.000) 8.190 0.400 ( 8.084 0.000 0.000) 8.084 0.486 ( 0.885 0.000 0.000) 0.885 0.539 ( -5.031 0.000 0.000) 5.031 0.555 ( -2.838 0.000 0.000) 2.838 0.589 ( -3.481 0.000 0.000) 3.481 0.651 ( 0.051 0.000 0.000) 0.051 0.663 ( -0.743 0.000 0.000) 0.743 0.698 ( 3.809 0.000 0.000) 3.809 0.716 ( 2.031 0.000 0.000) 2.031 0.732 ( 0.531 0.000 0.000) 0.531 0.745 ( -0.862 0.000 0.000) 0.862 0.756 ( -1.662 0.000 0.000) 1.662 0.781 ( -1.985 0.000 0.000) 1.985 0.838 ( 9.859 0.000 0.000) 9.859 0.876 ( 0.824 0.000 0.000) 0.824 0.892 ( -0.660 0.000 0.000) 0.660 0.959 ( 2.964 0.000 0.000) 2.964 0.972 ( 0.684 0.000 0.000) 0.684 0.982 ( -3.240 0.000 0.000) 3.240 0.982 ( -0.325 0.000 0.000) 0.325 1.005 ( -1.520 0.000 0.000) 1.520 1.053 ( 2.587 0.000 0.000) 2.587 1.130 ( 0.066 0.000 0.000) 0.066 1.161 ( 1.038 0.000 0.000) 1.038 1.190 ( -4.180 0.000 0.000) 4.180 1.224 ( 1.631 0.000 0.000) 1.631 1.225 ( 2.440 0.000 0.000) 2.440 1.361 ( -2.773 0.000 0.000) 2.773 1.372 ( -2.785 0.000 0.000) 2.785 1.528 ( 1.635 0.000 0.000) 1.635 1.558 ( -1.166 0.000 0.000) 1.166 1.573 ( 0.416 0.000 0.000) 0.416 1.589 ( -1.118 0.000 0.000) 1.118 1.605 ( 0.184 0.000 0.000) 0.184 1.619 ( -1.035 0.000 0.000) 1.035 1.678 ( 1.344 0.000 0.000) 1.344 1.716 ( -2.627 0.000 0.000) 2.627 1.782 ( -0.478 0.000 0.000) 0.478 1.791 ( -0.689 0.000 0.000) 0.689 1.897 ( -0.627 0.000 0.000) 0.627 1.915 ( 2.644 0.000 0.000) 2.644 1.929 ( -3.055 0.000 0.000) 3.055 1.935 ( 1.718 0.000 0.000) 1.718 1.944 ( 2.885 0.000 0.000) 2.885 1.970 ( -2.538 0.000 0.000) 2.538 1.987 ( -1.876 0.000 0.000) 1.876 2.001 ( -2.463 0.000 0.000) 2.463 2.060 ( 0.191 0.000 0.000) 0.191 2.071 ( -1.338 0.000 0.000) 1.338 2.120 ( 0.224 0.000 0.000) 0.224 2.122 ( 0.079 0.000 0.000) 0.079 2.235 ( 0.438 0.000 0.000) 0.438 2.238 ( 0.262 0.000 0.000) 0.262 2.295 ( 0.251 0.000 0.000) 0.251 2.298 ( -0.085 0.000 0.000) 0.085 2.443 ( 1.538 0.000 0.000) 1.538 2.457 ( 0.031 0.000 0.000) 0.031 2.612 ( 0.307 0.000 0.000) 0.307 2.626 ( -0.800 0.000 0.000) 0.800 2.890 ( 1.157 0.000 0.000) 1.157 2.907 ( -0.053 0.000 0.000) 0.053 3.056 ( 2.820 0.000 0.000) 2.820 3.131 ( -4.026 0.000 0.000) 4.026 3.137 ( 5.409 0.000 0.000) 5.409 3.209 ( -2.252 0.000 0.000) 2.252 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.177 ( 0.000 9.609 0.000) 9.609 0.257 ( 0.000 13.664 0.000) 13.664 0.330 ( 0.000 -1.225 0.000) 1.225 0.370 ( 0.000 11.995 0.000) 11.995 0.475 ( 0.000 -10.297 0.000) 10.297 0.579 ( 0.000 4.150 0.000) 4.150 0.589 ( 0.000 -2.793 0.000) 2.793 0.676 ( 0.000 0.363 0.000) 0.363 0.679 ( 0.000 -0.066 0.000) 0.066 0.724 ( 0.000 -15.278 0.000) 15.278 0.736 ( 0.000 1.743 0.000) 1.743 0.741 ( 0.000 -0.321 0.000) 0.321 0.745 ( 0.000 -0.352 0.000) 0.352 0.770 ( 0.000 -1.419 0.000) 1.419 0.863 ( 0.000 1.622 0.000) 1.622 0.868 ( 0.000 1.290 0.000) 1.290 0.876 ( 0.000 2.736 0.000) 2.736 0.915 ( 0.000 -1.970 0.000) 1.970 0.925 ( 0.000 -2.092 0.000) 2.092 0.936 ( 0.000 -3.388 0.000) 3.388 0.937 ( 0.000 2.140 0.000) 2.140 0.973 ( 0.000 -1.558 0.000) 1.558 1.078 ( 0.000 2.844 0.000) 2.844 1.118 ( 0.000 -1.166 0.000) 1.166 1.209 ( 0.000 3.835 0.000) 3.835 1.259 ( 0.000 4.520 0.000) 4.520 1.262 ( 0.000 -2.414 0.000) 2.414 1.297 ( 0.000 -0.026 0.000) 0.026 1.417 ( 0.000 3.383 0.000) 3.383 1.448 ( 0.000 -0.443 0.000) 0.443 1.493 ( 0.000 0.943 0.000) 0.943 1.522 ( 0.000 -0.336 0.000) 0.336 1.579 ( 0.000 0.863 0.000) 0.863 1.597 ( 0.000 -0.968 0.000) 0.968 1.636 ( 0.000 0.607 0.000) 0.607 1.648 ( 0.000 -0.621 0.000) 0.621 1.707 ( 0.000 -4.383 0.000) 4.383 1.715 ( 0.000 -4.152 0.000) 4.152 1.832 ( 0.000 0.123 0.000) 0.123 1.841 ( 0.000 -0.735 0.000) 0.735 1.856 ( 0.000 0.457 0.000) 0.457 1.864 ( 0.000 -0.413 0.000) 0.413 1.933 ( 0.000 4.314 0.000) 4.314 1.934 ( 0.000 3.553 0.000) 3.553 1.971 ( 0.000 -0.041 0.000) 0.041 1.983 ( 0.000 -1.640 0.000) 1.640 2.027 ( 0.000 2.382 0.000) 2.382 2.040 ( 0.000 0.673 0.000) 0.673 2.050 ( 0.000 -0.383 0.000) 0.383 2.077 ( 0.000 -2.689 0.000) 2.689 2.110 ( 0.000 -0.072 0.000) 0.072 2.111 ( 0.000 -0.137 0.000) 0.137 2.259 ( 0.000 -0.478 0.000) 0.478 2.262 ( 0.000 -0.807 0.000) 0.807 2.289 ( 0.000 0.320 0.000) 0.320 2.295 ( 0.000 -0.311 0.000) 0.311 2.506 ( 0.000 0.834 0.000) 0.834 2.519 ( 0.000 -0.501 0.000) 0.501 2.648 ( 0.000 1.283 0.000) 1.283 2.679 ( 0.000 -2.045 0.000) 2.045 2.757 ( 0.000 1.687 0.000) 1.687 2.781 ( 0.000 -0.919 0.000) 0.919 2.870 ( 0.000 0.569 0.000) 0.569 2.881 ( 0.000 -0.560 0.000) 0.560 3.285 ( 0.000 1.157 0.000) 1.157 3.308 ( 0.000 -1.117 0.000) 1.117 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 6.721 6.583 0.000) 9.407 0.327 ( 5.738 9.930 0.000) 11.468 0.396 ( 3.950 -5.759 0.000) 6.984 0.502 ( 2.378 -8.669 0.000) 8.989 0.526 ( 11.034 9.064 0.000) 14.280 0.612 ( 2.179 2.529 0.000) 3.339 0.644 ( 5.133 0.631 0.000) 5.172 0.657 ( -2.096 0.496 0.000) 2.154 0.670 ( -0.978 -0.630 0.000) 1.163 0.676 ( -3.197 -2.255 0.000) 3.912 0.729 ( -0.325 1.998 0.000) 2.025 0.739 ( -0.666 -1.162 0.000) 1.339 0.762 ( -0.711 -1.700 0.000) 1.843 0.795 ( -2.947 1.572 0.000) 3.340 0.811 ( 3.551 -6.928 0.000) 7.785 0.841 ( -0.524 -6.385 0.000) 6.406 0.885 ( 0.724 2.594 0.000) 2.693 0.921 ( -0.286 0.055 0.000) 0.292 0.931 ( 2.190 0.625 0.000) 2.277 0.946 ( 0.662 0.138 0.000) 0.676 0.965 ( 1.178 -2.674 0.000) 2.922 0.972 ( -0.081 -1.504 0.000) 1.507 1.059 ( -2.064 1.995 0.000) 2.871 1.077 ( -1.812 0.254 0.000) 1.829 1.206 ( -0.177 4.893 0.000) 4.896 1.244 ( 0.456 0.966 0.000) 1.068 1.261 ( -1.688 2.027 0.000) 2.638 1.304 ( 0.584 0.400 0.000) 0.708 1.393 ( -2.824 -0.426 0.000) 2.856 1.416 ( -2.957 -1.411 0.000) 3.276 1.503 ( 0.974 -0.404 0.000) 1.054 1.518 ( 0.657 -0.820 0.000) 1.051 1.578 ( -0.066 0.831 0.000) 0.834 1.595 ( -0.149 -0.900 0.000) 0.913 1.623 ( -1.127 0.618 0.000) 1.285 1.636 ( -1.092 -0.648 0.000) 1.270 1.682 ( -0.356 0.804 0.000) 0.879 1.727 ( -0.389 -3.899 0.000) 3.918 1.839 ( -1.473 1.155 0.000) 1.872 1.847 ( -2.236 1.264 0.000) 2.569 1.874 ( 1.711 0.541 0.000) 1.795 1.885 ( 1.884 -0.568 0.000) 1.967 1.907 ( 1.054 4.241 0.000) 4.370 1.934 ( -0.048 3.503 0.000) 3.503 1.992 ( -0.469 -2.106 0.000) 2.158 1.994 ( -0.394 -4.087 0.000) 4.106 2.023 ( -1.530 0.806 0.000) 1.729 2.036 ( -1.375 -0.512 0.000) 1.467 2.038 ( 0.589 -0.622 0.000) 0.857 2.058 ( -1.503 -1.904 0.000) 2.426 2.114 ( 0.295 -0.006 0.000) 0.295 2.115 ( 0.322 -0.146 0.000) 0.353 2.235 ( -1.821 0.081 0.000) 1.822 2.246 ( -1.532 -0.746 0.000) 1.704 2.292 ( 0.196 0.248 0.000) 0.316 2.296 ( 0.075 -0.245 0.000) 0.256 2.446 ( -0.574 3.497 0.000) 3.544 2.475 ( -1.320 0.063 0.000) 1.321 2.610 ( -0.067 0.370 0.000) 0.376 2.641 ( -0.273 -1.749 0.000) 1.770 2.869 ( 1.388 -0.227 0.000) 1.406 2.875 ( 1.780 -0.698 0.000) 1.912 2.961 ( 7.172 -1.057 0.000) 7.249 2.970 ( 7.322 -1.359 0.000) 7.447 3.230 ( -3.183 2.616 0.000) 4.120 3.262 ( -3.222 -0.916 0.000) 3.349 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 6.814 3.420 0.000) 7.624 0.456 ( 6.180 5.461 0.000) 8.247 0.475 ( 3.524 -1.738 0.000) 3.929 0.547 ( -0.240 -1.747 0.000) 1.764 0.568 ( -3.420 1.354 0.000) 3.678 0.589 ( -4.265 -0.494 0.000) 4.294 0.602 ( -1.249 -1.491 0.000) 1.945 0.637 ( -2.237 -2.673 0.000) 3.485 0.678 ( 3.171 -0.021 0.000) 3.171 0.720 ( -0.241 -3.004 0.000) 3.014 0.731 ( 0.465 0.840 0.000) 0.961 0.743 ( -1.206 0.427 0.000) 1.280 0.745 ( -0.854 -0.848 0.000) 1.203 0.761 ( -2.854 -1.475 0.000) 3.212 0.883 ( 10.784 5.533 0.000) 12.120 0.901 ( 0.733 2.150 0.000) 2.272 0.913 ( -0.462 1.428 0.000) 1.500 0.949 ( 2.837 -0.057 0.000) 2.838 0.960 ( 0.576 -0.940 0.000) 1.102 0.968 ( -0.273 -1.335 0.000) 1.363 0.974 ( -0.402 -2.256 0.000) 2.291 0.997 ( -0.094 -1.027 0.000) 1.031 1.022 ( 2.779 -1.943 0.000) 3.391 1.057 ( 1.790 -4.770 0.000) 5.094 1.187 ( -3.960 1.842 0.000) 4.367 1.200 ( -2.725 0.884 0.000) 2.865 1.265 ( 0.739 4.721 0.000) 4.779 1.298 ( -2.621 3.687 0.000) 4.523 1.336 ( 0.285 -2.065 0.000) 2.085 1.364 ( -1.697 -2.384 0.000) 2.927 1.536 ( 1.818 0.602 0.000) 1.915 1.545 ( 1.058 -0.446 0.000) 1.149 1.580 ( 0.377 0.755 0.000) 0.844 1.593 ( -0.350 -0.125 0.000) 0.371 1.600 ( -0.499 0.004 0.000) 0.499 1.611 ( -1.071 -0.710 0.000) 1.285 1.675 ( -0.146 0.310 0.000) 0.343 1.697 ( -2.073 -1.801 0.000) 2.746 1.801 ( -0.398 1.950 0.000) 1.990 1.812 ( -1.046 1.052 0.000) 1.483 1.901 ( -1.968 0.310 0.000) 1.992 1.916 ( -3.495 -1.364 0.000) 3.751 1.920 ( 2.462 0.520 0.000) 2.517 1.932 ( 2.253 -0.841 0.000) 2.405 1.952 ( 1.688 1.974 0.000) 2.598 1.983 ( -1.952 0.997 0.000) 2.192 1.984 ( -1.115 -0.784 0.000) 1.363 1.997 ( -2.248 -0.458 0.000) 2.295 2.040 ( 0.006 -1.770 0.000) 1.770 2.045 ( -0.262 -1.406 0.000) 1.430 2.119 ( 0.195 -0.012 0.000) 0.195 2.120 ( 0.116 -0.104 0.000) 0.156 2.218 ( 0.186 -0.505 0.000) 0.538 2.226 ( -0.518 -1.255 0.000) 1.358 2.296 ( 0.165 0.086 0.000) 0.186 2.297 ( -0.003 -0.092 0.000) 0.092 2.463 ( 1.092 1.523 0.000) 1.874 2.472 ( 0.202 0.621 0.000) 0.653 2.626 ( 1.219 1.669 0.000) 2.067 2.643 ( -0.238 0.499 0.000) 0.553 2.894 ( 1.116 0.420 0.000) 1.192 2.902 ( 0.593 -0.441 0.000) 0.739 3.033 ( 1.591 -0.919 0.000) 1.837 3.059 ( 0.153 -3.523 0.000) 3.526 3.196 ( 0.392 2.457 0.000) 2.488 3.217 ( -1.118 0.056 0.000) 1.119 ======================= Grid point 15 (7/36) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 0.000 0.000 9.737) 9.737 0.308 ( 0.000 0.000 14.309) 14.309 0.382 ( 0.000 0.000 18.759) 18.759 0.487 ( 0.000 0.000 2.213) 2.213 0.508 ( 0.000 0.000 1.389) 1.389 0.542 ( 0.000 0.000 -3.280) 3.280 0.568 ( 0.000 0.000 -2.765) 2.765 0.681 ( 0.000 0.000 0.673) 0.673 0.694 ( 0.000 0.000 -1.323) 1.323 0.741 ( 0.000 0.000 0.359) 0.359 0.773 ( 0.000 0.000 7.656) 7.656 0.777 ( 0.000 0.000 1.015) 1.015 0.789 ( 0.000 0.000 2.666) 2.666 0.855 ( 0.000 0.000 -0.604) 0.604 0.862 ( 0.000 0.000 1.806) 1.806 0.873 ( 0.000 0.000 2.959) 2.959 0.912 ( 0.000 0.000 1.743) 1.743 0.912 ( 0.000 0.000 -2.018) 2.018 0.981 ( 0.000 0.000 4.449) 4.449 0.992 ( 0.000 0.000 0.406) 0.406 1.012 ( 0.000 0.000 -0.067) 0.067 1.035 ( 0.000 0.000 3.722) 3.722 1.055 ( 0.000 0.000 2.988) 2.988 1.089 ( 0.000 0.000 5.017) 5.017 1.161 ( 0.000 0.000 5.712) 5.712 1.249 ( 0.000 0.000 3.536) 3.536 1.254 ( 0.000 0.000 -2.158) 2.158 1.279 ( 0.000 0.000 -0.864) 0.864 1.382 ( 0.000 0.000 0.074) 0.074 1.424 ( 0.000 0.000 -1.948) 1.948 1.492 ( 0.000 0.000 0.352) 0.352 1.513 ( 0.000 0.000 -0.169) 0.169 1.569 ( 0.000 0.000 0.181) 0.181 1.636 ( 0.000 0.000 2.621) 2.621 1.640 ( 0.000 0.000 0.908) 0.908 1.667 ( 0.000 0.000 1.102) 1.102 1.706 ( 0.000 0.000 -5.392) 5.392 1.720 ( 0.000 0.000 1.506) 1.506 1.759 ( 0.000 0.000 -4.070) 4.070 1.830 ( 0.000 0.000 -0.445) 0.445 1.838 ( 0.000 0.000 1.374) 1.374 1.865 ( 0.000 0.000 0.641) 0.641 1.870 ( 0.000 0.000 -4.042) 4.042 1.917 ( 0.000 0.000 -3.061) 3.061 1.995 ( 0.000 0.000 0.072) 0.072 2.013 ( 0.000 0.000 6.527) 6.527 2.028 ( 0.000 0.000 -2.372) 2.372 2.066 ( 0.000 0.000 1.054) 1.054 2.129 ( 0.000 0.000 4.061) 4.061 2.141 ( 0.000 0.000 4.524) 4.524 2.204 ( 0.000 0.000 5.418) 5.418 2.205 ( 0.000 0.000 -2.113) 2.113 2.238 ( 0.000 0.000 -1.917) 1.917 2.260 ( 0.000 0.000 -0.820) 0.820 2.290 ( 0.000 0.000 0.112) 0.112 2.308 ( 0.000 0.000 0.196) 0.196 2.509 ( 0.000 0.000 1.723) 1.723 2.608 ( 0.000 0.000 -2.777) 2.777 2.678 ( 0.000 0.000 -4.721) 4.721 2.701 ( 0.000 0.000 -0.950) 0.950 2.766 ( 0.000 0.000 -1.712) 1.712 2.853 ( 0.000 0.000 -0.955) 0.955 2.873 ( 0.000 0.000 -1.211) 1.211 2.935 ( 0.000 0.000 -5.608) 5.608 2.987 ( 0.000 0.000 -0.153) 0.153 3.191 ( 0.000 0.000 -7.819) 7.819 ======================= Grid point 16 (8/36) ======================= q-point: ( 0.20 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 6.814 0.000 5.375) 8.679 0.357 ( 4.304 0.000 11.053) 11.862 0.494 ( 0.438 0.000 3.261) 3.291 0.553 ( 3.950 0.000 0.491) 3.980 0.553 ( 5.058 0.000 3.527) 6.167 0.585 ( 9.072 0.000 3.512) 9.728 0.618 ( 4.101 0.000 0.469) 4.128 0.645 ( -3.944 0.000 -0.402) 3.964 0.708 ( 1.670 0.000 0.440) 1.727 0.717 ( -1.505 0.000 0.622) 1.629 0.758 ( -1.195 0.000 6.554) 6.662 0.777 ( -0.382 0.000 0.732) 0.826 0.791 ( -0.264 0.000 2.173) 2.189 0.820 ( -2.933 0.000 4.233) 5.150 0.847 ( -1.746 0.000 -0.472) 1.809 0.859 ( 0.200 0.000 1.486) 1.499 0.905 ( 0.136 0.000 1.011) 1.020 0.944 ( 1.459 0.000 -0.677) 1.608 0.981 ( -0.407 0.000 3.346) 3.371 0.987 ( -0.335 0.000 0.059) 0.340 1.018 ( -0.022 0.000 -0.212) 0.213 1.028 ( 0.403 0.000 2.443) 2.476 1.049 ( -0.618 0.000 2.667) 2.738 1.137 ( 3.956 0.000 4.717) 6.157 1.149 ( 0.250 0.000 4.894) 4.900 1.229 ( -0.661 0.000 3.003) 3.075 1.248 ( -2.670 0.000 -0.669) 2.753 1.265 ( -0.881 0.000 -0.305) 0.933 1.391 ( -2.678 0.000 -2.563) 3.707 1.398 ( -0.973 0.000 -1.900) 2.135 1.506 ( -0.327 0.000 0.072) 0.335 1.521 ( 3.290 0.000 -1.062) 3.458 1.573 ( -0.204 0.000 0.152) 0.255 1.620 ( -1.110 0.000 0.502) 1.218 1.636 ( -0.389 0.000 2.099) 2.135 1.657 ( -0.884 0.000 1.399) 1.655 1.695 ( -0.956 0.000 2.604) 2.774 1.724 ( 0.292 0.000 -3.791) 3.802 1.794 ( 0.472 0.000 -2.945) 2.982 1.813 ( 1.360 0.000 -1.135) 1.771 1.814 ( -2.281 0.000 -1.879) 2.955 1.852 ( 1.878 0.000 0.871) 2.070 1.905 ( 1.902 0.000 -0.221) 1.915 1.957 ( 1.316 0.000 -3.543) 3.779 1.971 ( -1.426 0.000 4.081) 4.323 1.993 ( -3.459 0.000 -2.482) 4.258 2.004 ( -0.705 0.000 0.641) 0.952 2.059 ( -0.881 0.000 1.520) 1.757 2.117 ( -1.929 0.000 3.289) 3.813 2.160 ( -2.312 0.000 2.720) 3.570 2.170 ( -1.990 0.000 1.811) 2.691 2.189 ( -1.073 0.000 2.687) 2.893 2.221 ( 0.850 0.000 1.134) 1.418 2.237 ( -1.069 0.000 0.233) 1.094 2.291 ( 0.138 0.000 0.023) 0.140 2.302 ( -0.302 0.000 -0.022) 0.303 2.472 ( -3.415 0.000 3.168) 4.658 2.474 ( -2.231 0.000 0.697) 2.337 2.604 ( -1.346 0.000 -1.881) 2.313 2.666 ( -1.156 0.000 2.557) 2.806 2.854 ( 0.678 0.000 -1.778) 1.903 2.873 ( 1.275 0.000 -0.993) 1.616 2.946 ( 7.752 0.000 -3.340) 8.441 2.955 ( 2.373 0.000 -5.292) 5.800 3.090 ( 2.088 0.000 -7.269) 7.563 3.180 ( -1.180 0.000 -7.093) 7.191 ======================= Grid point 17 (9/36) ======================= q-point: ( 0.40 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 6.698 0.000 1.706) 6.912 0.460 ( 4.491 0.000 5.060) 6.765 0.519 ( 2.473 0.000 2.704) 3.664 0.554 ( -4.191 0.000 1.723) 4.532 0.574 ( -1.397 0.000 1.700) 2.201 0.606 ( -3.827 0.000 1.478) 4.103 0.629 ( 3.754 0.000 0.430) 3.778 0.703 ( -2.881 0.000 1.568) 3.280 0.713 ( 1.313 0.000 1.229) 1.799 0.742 ( 0.536 0.000 1.652) 1.737 0.758 ( -0.098 0.000 1.209) 1.213 0.768 ( -1.065 0.000 3.399) 3.562 0.783 ( 0.228 0.000 3.320) 3.328 0.813 ( -1.451 0.000 3.429) 3.723 0.871 ( 7.977 0.000 3.045) 8.539 0.875 ( 1.053 0.000 0.548) 1.187 0.906 ( 1.307 0.000 1.959) 2.355 0.967 ( 0.826 0.000 -0.252) 0.864 0.979 ( -0.513 0.000 -0.274) 0.581 0.993 ( -2.404 0.000 0.584) 2.474 0.994 ( 2.530 0.000 2.475) 3.539 1.033 ( -0.864 0.000 2.678) 2.814 1.044 ( 1.646 0.000 -0.067) 1.648 1.150 ( -3.342 0.000 1.608) 3.709 1.186 ( -3.466 0.000 -0.224) 3.473 1.188 ( -1.458 0.000 1.241) 1.915 1.228 ( 3.266 0.000 1.306) 3.517 1.255 ( 1.488 0.000 2.104) 2.577 1.349 ( -0.750 0.000 -0.402) 0.851 1.367 ( -1.554 0.000 -0.151) 1.562 1.521 ( 1.483 0.000 -0.069) 1.485 1.552 ( -1.467 0.000 -0.105) 1.471 1.576 ( 1.664 0.000 -0.627) 1.778 1.599 ( -0.968 0.000 0.157) 0.981 1.630 ( -0.003 0.000 2.117) 2.117 1.638 ( -0.760 0.000 1.980) 2.121 1.685 ( -0.015 0.000 1.271) 1.271 1.700 ( -1.520 0.000 -0.630) 1.646 1.791 ( 0.401 0.000 0.807) 0.901 1.801 ( 0.068 0.000 0.294) 0.302 1.856 ( 1.309 0.000 -3.069) 3.336 1.898 ( -2.966 0.000 -1.907) 3.526 1.911 ( 1.506 0.000 -1.136) 1.887 1.923 ( 0.440 0.000 -0.355) 0.566 1.958 ( -0.796 0.000 -2.144) 2.287 1.968 ( 0.668 0.000 1.136) 1.318 1.978 ( -1.115 0.000 0.301) 1.155 2.020 ( -2.730 0.000 1.845) 3.295 2.076 ( -1.568 0.000 0.556) 1.663 2.079 ( -1.309 0.000 1.309) 1.851 2.174 ( -0.047 0.000 3.091) 3.091 2.180 ( -0.281 0.000 4.381) 4.390 2.235 ( 0.462 0.000 0.472) 0.661 2.236 ( 0.422 0.000 0.842) 0.942 2.295 ( 0.184 0.000 -0.171) 0.251 2.298 ( -0.135 0.000 -0.241) 0.276 2.457 ( 0.341 0.000 0.653) 0.737 2.459 ( 0.194 0.000 -0.003) 0.194 2.608 ( 1.157 0.000 0.137) 1.165 2.639 ( -1.542 0.000 1.417) 2.094 2.870 ( 1.081 0.000 -1.719) 2.031 2.887 ( -0.180 0.000 -1.690) 1.700 2.994 ( 2.534 0.000 -5.986) 6.501 3.060 ( -3.486 0.000 -6.719) 7.570 3.096 ( 5.175 0.000 -3.762) 6.398 3.159 ( -1.301 0.000 -4.519) 4.702 ======================= Grid point 20 (10/36) ======================= q-point: ( 0.00 0.33 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 0.000 1.984 7.492) 7.751 0.253 ( 0.000 4.664 5.956) 7.565 0.381 ( 0.000 -9.988 -3.028) 10.437 0.386 ( 0.000 -6.355 4.081) 7.552 0.575 ( 0.000 4.568 2.980) 5.454 0.616 ( 0.000 13.230 12.120) 17.942 0.617 ( 0.000 -0.780 0.995) 1.264 0.702 ( 0.000 2.101 1.928) 2.852 0.707 ( 0.000 1.056 -0.674) 1.253 0.741 ( 0.000 0.140 -0.448) 0.470 0.768 ( 0.000 -0.127 5.596) 5.598 0.774 ( 0.000 -0.901 3.394) 3.512 0.777 ( 0.000 -0.899 0.984) 1.333 0.838 ( 0.000 -1.449 2.948) 3.285 0.864 ( 0.000 -4.484 5.645) 7.210 0.876 ( 0.000 -1.195 1.018) 1.570 0.901 ( 0.000 0.299 0.058) 0.305 0.927 ( 0.000 2.574 1.458) 2.958 0.933 ( 0.000 -4.830 3.486) 5.956 0.975 ( 0.000 -2.008 0.710) 2.129 0.980 ( 0.000 0.725 4.044) 4.109 1.007 ( 0.000 -1.965 3.693) 4.183 1.068 ( 0.000 1.463 -0.374) 1.510 1.082 ( 0.000 0.634 -0.469) 0.789 1.207 ( 0.000 1.901 0.417) 1.946 1.238 ( 0.000 -1.523 -1.925) 2.455 1.280 ( 0.000 1.726 2.014) 2.652 1.286 ( 0.000 0.525 -0.080) 0.531 1.403 ( 0.000 1.973 -0.856) 2.151 1.424 ( 0.000 -0.241 -1.699) 1.716 1.496 ( 0.000 0.642 0.525) 0.829 1.510 ( 0.000 -0.489 -0.139) 0.508 1.591 ( 0.000 2.146 -0.180) 2.154 1.629 ( 0.000 -1.268 1.650) 2.081 1.646 ( 0.000 0.604 0.940) 1.118 1.661 ( 0.000 -0.912 0.760) 1.187 1.679 ( 0.000 -0.787 -1.840) 2.001 1.702 ( 0.000 -2.191 0.781) 2.326 1.772 ( 0.000 0.758 -3.524) 3.604 1.786 ( 0.000 -1.348 -1.004) 1.681 1.845 ( 0.000 0.110 -0.049) 0.121 1.853 ( 0.000 -0.808 0.247) 0.845 1.915 ( 0.000 2.435 -2.501) 3.491 1.928 ( 0.000 0.622 -2.684) 2.755 1.995 ( 0.000 0.166 -1.010) 1.023 2.008 ( 0.000 -0.935 -0.884) 1.287 2.055 ( 0.000 2.946 4.733) 5.575 2.088 ( 0.000 1.728 2.115) 2.731 2.115 ( 0.000 -1.846 5.327) 5.637 2.132 ( 0.000 -1.464 3.778) 4.052 2.189 ( 0.000 -0.301 1.152) 1.190 2.197 ( 0.000 -0.539 4.838) 4.867 2.233 ( 0.000 -0.050 -1.607) 1.608 2.247 ( 0.000 -1.127 -1.002) 1.508 2.297 ( 0.000 0.348 0.407) 0.536 2.304 ( 0.000 -0.406 0.225) 0.464 2.536 ( 0.000 3.154 3.253) 4.531 2.616 ( 0.000 0.353 -2.073) 2.103 2.647 ( 0.000 -1.933 -3.384) 3.897 2.650 ( 0.000 -9.887 6.387) 11.771 2.732 ( 0.000 2.019 -1.963) 2.816 2.763 ( 0.000 -1.494 -1.544) 2.149 2.858 ( 0.000 0.507 -1.031) 1.149 2.868 ( 0.000 -0.504 -1.155) 1.260 3.167 ( 0.000 4.404 -9.726) 10.676 3.194 ( 0.000 0.032 -8.265) 8.265 ======================= Grid point 21 (11/36) ======================= q-point: ( 0.20 0.33 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 6.649 3.990 2.868) 8.268 0.370 ( 6.911 2.027 5.827) 9.264 0.412 ( 3.252 -6.616 -0.078) 7.372 0.457 ( 4.148 -5.739 0.463) 7.097 0.623 ( 4.031 2.857 1.003) 5.041 0.641 ( 0.185 0.758 1.368) 1.575 0.655 ( -1.522 2.853 2.310) 3.974 0.680 ( 3.937 3.768 5.827) 7.978 0.707 ( -1.635 0.130 0.368) 1.681 0.712 ( -1.422 0.385 2.248) 2.688 0.747 ( -1.643 -0.752 2.556) 3.130 0.768 ( -0.308 -1.472 2.197) 2.663 0.789 ( 2.821 2.785 6.528) 7.638 0.841 ( -2.413 0.288 2.957) 3.828 0.842 ( -0.755 0.614 2.197) 2.403 0.876 ( 1.525 0.244 2.403) 2.857 0.923 ( 1.683 -2.201 1.693) 3.247 0.923 ( -0.313 1.436 0.547) 1.568 0.948 ( 1.055 -3.428 3.597) 5.080 0.967 ( 0.105 -2.217 0.963) 2.420 0.997 ( 1.214 -1.411 4.112) 4.514 1.008 ( 0.466 -1.858 2.682) 3.296 1.055 ( -1.245 0.866 0.541) 1.610 1.074 ( -0.763 -0.824 0.535) 1.244 1.204 ( -0.193 2.926 -0.026) 2.933 1.240 ( -0.071 -1.042 -0.967) 1.424 1.266 ( -0.711 2.300 0.932) 2.581 1.290 ( 0.045 0.638 -0.298) 0.706 1.382 ( -2.441 -0.293 -0.876) 2.610 1.389 ( -2.809 -0.668 -1.903) 3.458 1.506 ( 0.794 -0.122 0.485) 0.938 1.510 ( 0.933 -0.242 -0.139) 0.974 1.594 ( -0.280 1.636 0.093) 1.663 1.617 ( -1.003 -0.632 0.533) 1.300 1.640 ( -0.608 0.527 2.144) 2.290 1.652 ( -0.898 -0.596 1.691) 2.005 1.685 ( 0.275 -0.133 0.489) 0.577 1.709 ( 1.077 -2.202 -1.243) 2.748 1.788 ( -0.062 0.834 -2.351) 2.495 1.802 ( 1.688 -0.386 -3.649) 4.039 1.850 ( 0.129 0.722 -0.592) 0.942 1.853 ( 0.085 0.295 0.804) 0.860 1.914 ( 0.941 1.500 -1.630) 2.407 1.948 ( 0.369 -1.472 -2.840) 3.220 1.981 ( -1.974 0.179 -0.833) 2.150 1.984 ( -0.948 0.118 -0.889) 1.305 2.025 ( -2.264 2.410 2.976) 4.449 2.074 ( -1.891 -0.311 2.380) 3.055 2.102 ( -1.698 -1.534 3.310) 4.024 2.119 ( -1.700 -1.193 3.504) 4.074 2.173 ( -0.092 0.547 3.752) 3.793 2.187 ( -0.772 -0.775 4.484) 4.616 2.228 ( -1.469 0.171 -0.804) 1.683 2.234 ( -0.193 -0.245 -0.301) 0.434 2.294 ( -0.099 0.240 0.036) 0.262 2.300 ( -0.291 -0.309 0.033) 0.426 2.482 ( -3.563 0.809 1.996) 4.163 2.484 ( -2.516 0.630 0.732) 2.695 2.604 ( 0.427 1.205 -0.268) 1.306 2.651 ( 0.099 -2.630 1.571) 3.064 2.847 ( 1.708 -0.524 -2.115) 2.769 2.854 ( 2.102 -1.016 -1.943) 3.037 2.923 ( 5.332 -0.486 -3.407) 6.346 2.933 ( 6.396 -1.090 -3.279) 7.269 3.145 ( -1.253 3.113 -7.467) 8.186 3.177 ( -1.362 -0.680 -7.214) 7.373 ======================= Grid point 22 (12/36) ======================= q-point: ( 0.40 0.33 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 6.561 2.482 0.903) 7.072 0.486 ( 3.749 2.164 2.299) 4.901 0.497 ( 4.244 -3.368 1.623) 5.656 0.528 ( 2.667 -3.081 -1.099) 4.221 0.575 ( -3.502 2.235 1.304) 4.354 0.605 ( -3.173 0.127 2.527) 4.058 0.630 ( -3.282 -0.280 3.278) 4.647 0.650 ( -3.739 -3.302 1.238) 5.140 0.720 ( 3.233 0.462 2.224) 3.952 0.740 ( 0.591 0.521 1.914) 2.070 0.752 ( 0.215 -0.390 2.480) 2.520 0.774 ( 1.256 -2.345 3.846) 4.676 0.792 ( -1.875 1.951 3.488) 4.415 0.814 ( -1.659 -0.209 4.008) 4.343 0.899 ( 0.717 2.259 0.246) 2.383 0.904 ( 1.007 2.142 0.872) 2.523 0.942 ( 5.091 3.260 3.431) 6.951 0.954 ( 1.082 -0.539 -0.107) 1.214 0.968 ( 0.154 -0.825 0.499) 0.976 0.985 ( 2.551 -0.578 2.868) 3.882 0.998 ( -0.897 0.079 1.436) 1.695 1.017 ( -0.182 -0.481 1.654) 1.732 1.036 ( 0.417 -0.330 1.240) 1.349 1.092 ( 1.604 -6.175 3.688) 7.369 1.191 ( -2.106 1.478 0.445) 2.611 1.202 ( -1.916 0.637 0.036) 2.019 1.264 ( -0.162 3.280 -0.879) 3.399 1.280 ( -0.817 1.564 -0.894) 1.978 1.337 ( -0.594 -1.331 0.413) 1.515 1.347 ( -1.255 -2.098 -0.544) 2.505 1.530 ( 1.541 0.743 -0.134) 1.716 1.542 ( 1.005 -0.759 0.152) 1.269 1.580 ( -0.447 0.641 -0.565) 0.964 1.593 ( -1.140 -0.625 -0.127) 1.306 1.627 ( -0.385 -0.097 2.076) 2.114 1.631 ( -0.819 -0.518 1.984) 2.208 1.696 ( 0.753 1.319 1.523) 2.151 1.714 ( -0.742 0.059 1.356) 1.547 1.787 ( 0.663 0.652 -0.836) 1.250 1.805 ( -0.715 -0.477 -0.741) 1.135 1.858 ( 0.720 0.513 -2.328) 2.491 1.879 ( -0.465 -1.613 -1.551) 2.285 1.911 ( -0.550 0.259 -1.506) 1.624 1.921 ( -0.629 -0.567 -1.009) 1.317 1.957 ( -0.535 0.193 -1.725) 1.816 1.964 ( -1.294 -0.444 -1.491) 2.024 1.996 ( 0.326 1.945 2.473) 3.163 2.025 ( -1.988 -0.625 1.961) 2.862 2.069 ( -0.920 0.143 1.793) 2.020 2.079 ( -1.597 -0.341 1.973) 2.561 2.176 ( -0.001 -0.098 4.418) 4.419 2.177 ( -0.112 0.001 4.264) 4.265 2.218 ( 0.463 -0.455 0.347) 0.736 2.229 ( -0.363 -1.132 0.543) 1.307 2.295 ( 0.104 0.029 -0.192) 0.220 2.297 ( -0.066 -0.142 -0.205) 0.258 2.464 ( 0.321 0.652 -0.234) 0.763 2.468 ( 0.013 0.325 -0.543) 0.633 2.628 ( 1.474 1.997 0.583) 2.550 2.651 ( -0.487 0.216 0.978) 1.114 2.873 ( 1.111 0.331 -1.822) 2.160 2.881 ( 0.603 -0.508 -1.818) 1.981 2.977 ( 1.152 -0.601 -5.455) 5.608 3.003 ( -0.535 -3.328 -5.450) 6.409 3.142 ( 1.372 2.360 -4.896) 5.606 3.164 ( -0.323 -0.088 -4.838) 4.850 ======================= Grid point 30 (13/36) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 0.000 8.872) 8.872 0.524 ( 0.000 0.000 -0.129) 0.129 0.527 ( 0.000 0.000 2.202) 2.202 0.536 ( 0.000 0.000 6.268) 6.268 0.546 ( 0.000 0.000 2.256) 2.256 0.568 ( 0.000 0.000 6.478) 6.478 0.690 ( 0.000 0.000 2.138) 2.138 0.695 ( 0.000 0.000 0.743) 0.743 0.744 ( 0.000 0.000 16.471) 16.471 0.757 ( 0.000 0.000 0.673) 0.673 0.809 ( 0.000 0.000 2.043) 2.043 0.844 ( 0.000 0.000 2.576) 2.576 0.848 ( 0.000 0.000 0.475) 0.475 0.879 ( 0.000 0.000 -0.597) 0.597 0.921 ( 0.000 0.000 4.355) 4.355 0.930 ( 0.000 0.000 3.891) 3.891 0.947 ( 0.000 0.000 1.134) 1.134 0.971 ( 0.000 0.000 7.699) 7.699 0.996 ( 0.000 0.000 -0.303) 0.303 1.010 ( 0.000 0.000 0.573) 0.573 1.042 ( 0.000 0.000 2.016) 2.016 1.106 ( 0.000 0.000 0.210) 0.210 1.115 ( 0.000 0.000 4.127) 4.127 1.189 ( 0.000 0.000 -3.166) 3.166 1.210 ( 0.000 0.000 5.036) 5.036 1.253 ( 0.000 0.000 -1.653) 1.653 1.258 ( 0.000 0.000 3.655) 3.655 1.334 ( 0.000 0.000 3.730) 3.730 1.383 ( 0.000 0.000 -1.947) 1.947 1.387 ( 0.000 0.000 0.412) 0.412 1.514 ( 0.000 0.000 2.259) 2.259 1.519 ( 0.000 0.000 1.167) 1.167 1.569 ( 0.000 0.000 -0.369) 0.369 1.603 ( 0.000 0.000 -4.169) 4.169 1.663 ( 0.000 0.000 1.242) 1.242 1.685 ( 0.000 0.000 -0.432) 0.432 1.700 ( 0.000 0.000 -1.054) 1.054 1.703 ( 0.000 0.000 3.558) 3.558 1.740 ( 0.000 0.000 0.214) 0.214 1.774 ( 0.000 0.000 -4.728) 4.728 1.833 ( 0.000 0.000 0.942) 0.942 1.873 ( 0.000 0.000 1.894) 1.894 1.876 ( 0.000 0.000 -0.752) 0.752 1.883 ( 0.000 0.000 1.102) 1.102 1.969 ( 0.000 0.000 -3.223) 3.223 1.999 ( 0.000 0.000 -0.080) 0.080 2.089 ( 0.000 0.000 1.069) 1.069 2.097 ( 0.000 0.000 1.234) 1.234 2.150 ( 0.000 0.000 -3.162) 3.162 2.172 ( 0.000 0.000 -0.277) 0.277 2.210 ( 0.000 0.000 2.123) 2.123 2.219 ( 0.000 0.000 0.543) 0.543 2.256 ( 0.000 0.000 -1.069) 1.069 2.283 ( 0.000 0.000 -0.831) 0.831 2.295 ( 0.000 0.000 -1.481) 1.481 2.296 ( 0.000 0.000 4.816) 4.816 2.532 ( 0.000 0.000 -4.404) 4.404 2.557 ( 0.000 0.000 -4.150) 4.150 2.595 ( 0.000 0.000 4.019) 4.019 2.676 ( 0.000 0.000 -1.431) 1.431 2.723 ( 0.000 0.000 -2.491) 2.491 2.784 ( 0.000 0.000 -8.669) 8.669 2.833 ( 0.000 0.000 -0.929) 0.929 2.847 ( 0.000 0.000 -1.024) 1.024 2.979 ( 0.000 0.000 -0.653) 0.653 2.990 ( 0.000 0.000 -11.239) 11.239 ======================= Grid point 31 (14/36) ======================= q-point: ( 0.20 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 2.518 0.000 7.889) 8.281 0.508 ( -0.070 0.000 2.633) 2.634 0.536 ( 0.714 0.000 1.041) 1.262 0.564 ( 1.847 0.000 3.331) 3.808 0.597 ( 2.345 0.000 4.026) 4.660 0.633 ( 4.816 0.000 2.591) 5.469 0.678 ( 0.194 0.000 3.959) 3.964 0.711 ( 1.098 0.000 0.136) 1.106 0.735 ( -1.534 0.000 0.918) 1.788 0.799 ( -1.012 0.000 1.703) 1.981 0.806 ( -0.322 0.000 5.838) 5.847 0.836 ( 3.680 0.000 5.791) 6.861 0.845 ( 0.063 0.000 3.005) 3.006 0.900 ( -1.628 0.000 2.346) 2.856 0.904 ( 1.985 0.000 3.013) 3.608 0.926 ( -0.161 0.000 3.657) 3.660 0.948 ( 0.299 0.000 5.236) 5.244 0.963 ( -0.459 0.000 4.236) 4.261 0.987 ( -0.647 0.000 0.204) 0.679 1.011 ( -0.083 0.000 0.009) 0.084 1.038 ( -0.665 0.000 2.344) 2.437 1.091 ( -1.502 0.000 3.730) 4.021 1.097 ( -0.699 0.000 0.813) 1.073 1.204 ( 1.201 0.000 -1.744) 2.117 1.214 ( -0.691 0.000 0.026) 0.691 1.244 ( -1.141 0.000 1.400) 1.806 1.247 ( 0.243 0.000 1.874) 1.889 1.308 ( -3.917 0.000 2.268) 4.527 1.359 ( -0.318 0.000 0.351) 0.473 1.378 ( -0.806 0.000 -0.182) 0.826 1.520 ( 0.126 0.000 1.547) 1.552 1.530 ( 1.695 0.000 1.932) 2.570 1.574 ( -0.120 0.000 -0.382) 0.400 1.598 ( -0.261 0.000 -2.225) 2.240 1.677 ( -0.889 0.000 1.368) 1.631 1.683 ( -0.097 0.000 0.963) 0.968 1.691 ( 1.627 0.000 0.643) 1.750 1.720 ( 1.123 0.000 -3.306) 3.492 1.740 ( 0.358 0.000 1.476) 1.519 1.766 ( -0.622 0.000 -1.884) 1.984 1.828 ( -0.042 0.000 1.541) 1.541 1.880 ( 0.675 0.000 -0.006) 0.675 1.899 ( 0.971 0.000 -0.223) 0.996 1.903 ( 1.442 0.000 -0.802) 1.650 1.944 ( -2.156 0.000 -1.706) 2.749 1.984 ( -1.371 0.000 -0.659) 1.521 2.050 ( -2.736 0.000 1.646) 3.193 2.086 ( -0.791 0.000 1.018) 1.289 2.130 ( -1.638 0.000 -2.189) 2.734 2.145 ( -3.798 0.000 -0.925) 3.909 2.199 ( -1.263 0.000 1.136) 1.699 2.235 ( 1.825 0.000 1.330) 2.258 2.255 ( 0.560 0.000 -1.060) 1.199 2.285 ( -0.662 0.000 3.047) 3.118 2.286 ( 0.142 0.000 -0.566) 0.583 2.289 ( -0.620 0.000 0.591) 0.856 2.479 ( -2.635 0.000 -1.570) 3.068 2.480 ( -3.463 0.000 -1.308) 3.702 2.608 ( 1.197 0.000 3.578) 3.773 2.691 ( 0.075 0.000 -0.513) 0.518 2.783 ( 1.246 0.000 -7.504) 7.607 2.834 ( 2.368 0.000 -3.690) 4.385 2.860 ( 1.097 0.000 -0.496) 1.204 2.875 ( 5.528 0.000 -3.347) 6.462 2.931 ( -2.144 0.000 -8.754) 9.013 3.032 ( 1.779 0.000 -6.129) 6.382 ======================= Grid point 32 (15/36) ======================= q-point: ( 0.40 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 3.504 0.000 4.852) 5.985 0.511 ( -0.026 0.000 1.914) 1.915 0.558 ( 2.132 0.000 0.467) 2.183 0.617 ( 2.637 0.000 3.395) 4.299 0.617 ( -1.257 0.000 0.208) 1.274 0.652 ( -1.499 0.000 5.013) 5.232 0.682 ( 1.073 0.000 4.181) 4.317 0.713 ( -1.218 0.000 0.354) 1.268 0.762 ( -0.076 0.000 1.634) 1.635 0.768 ( -1.372 0.000 3.386) 3.653 0.793 ( 2.825 0.000 1.175) 3.060 0.844 ( -2.147 0.000 3.327) 3.960 0.850 ( 0.819 0.000 3.286) 3.386 0.884 ( -1.327 0.000 0.925) 1.617 0.929 ( 0.379 0.000 3.751) 3.770 0.935 ( -0.010 0.000 4.379) 4.379 0.957 ( 0.596 0.000 1.021) 1.182 0.972 ( -0.743 0.000 0.066) 0.745 1.004 ( 0.807 0.000 5.110) 5.173 1.008 ( -0.173 0.000 1.265) 1.276 1.048 ( 4.517 0.000 3.790) 5.896 1.076 ( 0.582 0.000 3.071) 3.125 1.080 ( -0.843 0.000 1.222) 1.485 1.171 ( -5.115 0.000 -0.150) 5.118 1.185 ( -0.831 0.000 -1.020) 1.316 1.205 ( -2.723 0.000 2.180) 3.488 1.257 ( 0.995 0.000 -1.248) 1.596 1.263 ( 0.566 0.000 0.644) 0.857 1.375 ( 0.659 0.000 0.912) 1.125 1.378 ( 0.988 0.000 2.516) 2.703 1.535 ( 1.227 0.000 1.504) 1.940 1.559 ( -1.046 0.000 0.710) 1.264 1.567 ( 1.410 0.000 0.359) 1.455 1.589 ( -0.843 0.000 -0.533) 0.998 1.667 ( 0.436 0.000 0.636) 0.771 1.684 ( -0.263 0.000 2.007) 2.024 1.706 ( -0.825 0.000 -0.014) 0.825 1.712 ( -0.421 0.000 1.553) 1.609 1.771 ( 1.032 0.000 -2.293) 2.514 1.772 ( 1.225 0.000 -2.238) 2.552 1.837 ( 0.932 0.000 1.299) 1.599 1.873 ( -2.356 0.000 -1.097) 2.599 1.895 ( 0.164 0.000 -1.480) 1.489 1.907 ( -0.423 0.000 -1.020) 1.104 1.935 ( 0.761 0.000 1.113) 1.348 1.954 ( -1.216 0.000 -0.831) 1.473 2.015 ( -0.102 0.000 1.456) 1.459 2.046 ( -2.442 0.000 0.524) 2.498 2.084 ( -1.436 0.000 0.434) 1.500 2.089 ( -1.738 0.000 -0.268) 1.759 2.201 ( 1.591 0.000 0.913) 1.834 2.239 ( -1.515 0.000 1.407) 2.068 2.272 ( 0.739 0.000 -0.029) 0.740 2.279 ( 0.068 0.000 1.518) 1.519 2.283 ( 0.055 0.000 0.496) 0.499 2.286 ( -0.133 0.000 0.180) 0.224 2.447 ( -0.279 0.000 -1.079) 1.114 2.450 ( -0.487 0.000 -1.179) 1.276 2.640 ( 1.794 0.000 2.931) 3.436 2.675 ( -1.427 0.000 1.542) 2.100 2.819 ( 2.508 0.000 -6.791) 7.239 2.848 ( 0.442 0.000 -4.030) 4.054 2.857 ( -0.769 0.000 -0.852) 1.147 2.883 ( -2.854 0.000 -10.113) 10.508 3.001 ( 4.681 0.000 -5.244) 7.029 3.052 ( -0.325 0.000 -5.661) 5.670 ======================= Grid point 35 (16/36) ======================= q-point: ( 0.00 0.33 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 -0.639 7.967) 7.993 0.433 ( 0.000 -6.481 10.600) 12.424 0.447 ( 0.000 0.741 7.166) 7.204 0.497 ( 0.000 -3.941 7.327) 8.319 0.608 ( 0.000 2.707 2.050) 3.396 0.640 ( 0.000 0.292 1.522) 1.550 0.689 ( 0.000 1.610 -0.215) 1.624 0.711 ( 0.000 5.444 -0.436) 5.462 0.730 ( 0.000 -1.776 -0.442) 1.831 0.817 ( 0.000 0.585 2.730) 2.792 0.820 ( 0.000 -3.239 1.829) 3.720 0.835 ( 0.000 -1.245 2.285) 2.602 0.887 ( 0.000 3.422 1.053) 3.580 0.905 ( 0.000 6.551 9.629) 11.647 0.920 ( 0.000 1.357 2.105) 2.505 0.939 ( 0.000 -1.106 2.293) 2.546 0.946 ( 0.000 1.107 2.173) 2.439 0.949 ( 0.000 -2.317 4.389) 4.963 0.998 ( 0.000 1.309 3.345) 3.592 1.024 ( 0.000 2.251 2.596) 3.436 1.062 ( 0.000 1.405 1.492) 2.050 1.078 ( 0.000 -2.641 2.244) 3.465 1.099 ( 0.000 -1.684 1.190) 2.062 1.128 ( 0.000 -7.895 7.466) 10.867 1.199 ( 0.000 1.629 -0.706) 1.775 1.237 ( 0.000 -2.077 2.383) 3.162 1.283 ( 0.000 2.410 -0.559) 2.474 1.320 ( 0.000 -1.495 1.269) 1.961 1.389 ( 0.000 0.381 -1.742) 1.783 1.391 ( 0.000 0.186 -0.363) 0.408 1.519 ( 0.000 0.280 1.777) 1.799 1.520 ( 0.000 0.079 1.214) 1.217 1.576 ( 0.000 0.733 -0.987) 1.229 1.592 ( 0.000 -0.984 -2.748) 2.919 1.668 ( 0.000 0.474 1.088) 1.186 1.678 ( 0.000 -0.637 0.759) 0.991 1.708 ( 0.000 0.463 2.357) 2.402 1.720 ( 0.000 1.989 -1.848) 2.715 1.722 ( 0.000 -1.177 0.713) 1.376 1.757 ( 0.000 -1.864 -2.178) 2.866 1.846 ( 0.000 0.830 0.021) 0.830 1.860 ( 0.000 -0.878 0.297) 0.927 1.888 ( 0.000 1.434 0.619) 1.562 1.899 ( 0.000 0.575 0.174) 0.601 1.962 ( 0.000 -0.254 -2.776) 2.788 1.976 ( 0.000 -1.673 -1.034) 1.967 2.125 ( 0.000 2.360 0.673) 2.454 2.126 ( 0.000 2.973 1.490) 3.326 2.156 ( 0.000 0.289 -2.470) 2.487 2.182 ( 0.000 1.029 -0.605) 1.194 2.186 ( 0.000 -2.308 0.785) 2.438 2.206 ( 0.000 -1.463 0.244) 1.483 2.251 ( 0.000 -0.371 0.523) 0.641 2.259 ( 0.000 -1.490 2.173) 2.635 2.298 ( 0.000 0.342 -0.530) 0.631 2.303 ( 0.000 0.018 1.288) 1.288 2.538 ( 0.000 0.590 -4.706) 4.743 2.551 ( 0.000 -0.729 -5.300) 5.350 2.624 ( 0.000 3.503 4.327) 5.568 2.692 ( 0.000 1.432 -2.099) 2.541 2.708 ( 0.000 -3.638 -0.321) 3.652 2.720 ( 0.000 -3.171 -3.503) 4.725 2.837 ( 0.000 0.349 -0.924) 0.988 2.844 ( 0.000 -0.346 -0.994) 1.053 2.997 ( 0.000 0.878 -6.222) 6.283 2.997 ( 0.000 0.566 -10.128) 10.143 ======================= Grid point 36 (17/36) ======================= q-point: ( 0.20 0.33 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 2.958 0.510 7.796) 8.354 0.445 ( 2.176 -3.397 4.998) 6.423 0.518 ( 3.466 -1.224 6.272) 7.270 0.532 ( 2.101 -2.153 6.064) 6.769 0.640 ( 0.612 0.828 1.173) 1.561 0.650 ( 2.526 0.484 1.902) 3.199 0.688 ( 0.656 1.596 1.116) 2.055 0.703 ( -0.714 -0.242 0.002) 0.754 0.726 ( 0.087 2.065 0.930) 2.267 0.791 ( -1.328 -1.044 2.688) 3.174 0.809 ( -1.318 -0.846 3.166) 3.532 0.845 ( 0.326 -2.380 1.741) 2.967 0.876 ( -0.664 3.873 2.067) 4.440 0.905 ( -0.887 1.093 0.749) 1.594 0.928 ( 0.375 -0.339 2.226) 2.283 0.937 ( -0.512 -0.862 3.167) 3.321 0.950 ( 0.884 1.110 4.783) 4.989 0.967 ( 1.488 0.331 3.491) 3.809 1.005 ( 1.509 4.524 6.330) 7.926 1.025 ( 0.102 2.156 2.372) 3.207 1.041 ( -1.350 -0.003 1.712) 2.180 1.075 ( -0.793 -1.318 2.889) 3.273 1.088 ( -0.342 -0.634 1.424) 1.596 1.162 ( 2.348 -6.668 6.151) 9.371 1.200 ( 0.137 0.776 -0.799) 1.122 1.227 ( -0.919 -1.385 1.088) 1.987 1.264 ( -1.810 1.953 -0.846) 2.794 1.295 ( -3.107 -1.333 -0.442) 3.410 1.364 ( -0.829 0.540 0.012) 0.989 1.374 ( -0.897 -0.418 -0.076) 0.992 1.523 ( 0.413 0.320 1.542) 1.628 1.529 ( 1.077 -0.223 1.759) 2.074 1.580 ( -0.077 0.630 -1.127) 1.293 1.592 ( -0.197 -0.576 -1.955) 2.047 1.681 ( 0.275 0.400 1.117) 1.218 1.685 ( 0.348 0.075 1.017) 1.077 1.694 ( 0.386 0.387 0.843) 1.005 1.710 ( -0.945 -1.356 0.211) 1.666 1.741 ( 1.755 1.300 -1.322) 2.553 1.765 ( 0.593 -0.897 -0.803) 1.342 1.846 ( -0.248 1.690 0.200) 1.720 1.872 ( 0.659 -0.902 0.058) 1.119 1.897 ( 0.804 0.061 0.299) 0.860 1.904 ( 0.025 -0.392 -0.807) 0.898 1.942 ( -1.566 0.471 -1.832) 2.456 1.963 ( -1.210 -1.608 -1.306) 2.399 2.074 ( -2.988 2.001 1.037) 3.743 2.102 ( -2.855 -0.554 0.209) 2.915 2.129 ( -1.605 1.903 0.113) 2.493 2.159 ( -2.747 -0.119 -0.285) 2.764 2.196 ( 0.308 0.612 -0.683) 0.967 2.226 ( 1.445 -1.606 -0.341) 2.187 2.249 ( 0.488 0.298 1.590) 1.690 2.266 ( 0.135 -1.282 3.160) 3.412 2.290 ( -0.496 0.190 -0.614) 0.812 2.293 ( -0.595 0.003 0.456) 0.750 2.478 ( -2.835 0.028 -1.628) 3.269 2.480 ( -3.297 -0.069 -1.804) 3.759 2.633 ( 1.019 2.766 3.070) 4.256 2.685 ( 0.032 -1.786 0.698) 1.918 2.770 ( 2.265 -0.143 -6.232) 6.632 2.797 ( 3.298 -2.529 -4.088) 5.830 2.862 ( 1.360 0.076 -1.542) 2.058 2.865 ( 1.958 -0.329 -2.543) 3.227 2.978 ( 0.277 3.155 -8.301) 8.885 3.020 ( 1.318 -1.426 -7.118) 7.378 ======================= Grid point 37 (18/36) ======================= q-point: ( 0.40 0.33 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 3.158 0.136 4.362) 5.387 0.497 ( 2.034 -1.379 1.960) 3.143 0.550 ( 0.116 -0.416 1.803) 1.854 0.561 ( 0.438 -1.561 2.432) 2.924 0.639 ( -0.125 0.476 4.224) 4.252 0.659 ( 0.400 -0.142 4.425) 4.445 0.696 ( -1.347 -0.773 4.006) 4.297 0.717 ( -0.978 0.288 3.724) 3.861 0.749 ( 3.228 0.575 0.998) 3.427 0.778 ( 0.113 -0.510 1.565) 1.650 0.801 ( 1.078 1.147 1.488) 2.166 0.835 ( -1.420 -0.560 1.593) 2.206 0.861 ( -0.293 2.905 2.314) 3.725 0.883 ( -1.468 0.438 0.731) 1.698 0.925 ( 0.164 -1.759 0.353) 1.801 0.933 ( -0.218 -1.479 2.664) 3.055 0.963 ( 0.518 0.854 3.074) 3.232 0.973 ( -0.330 -0.043 2.319) 2.343 1.018 ( 0.018 0.955 1.500) 1.778 1.024 ( -0.441 0.580 1.845) 1.983 1.056 ( 0.321 0.103 3.114) 3.132 1.063 ( -0.301 -0.916 2.182) 2.385 1.100 ( 2.694 3.783 5.593) 7.270 1.164 ( -2.912 -1.407 2.392) 4.022 1.188 ( -0.965 -0.009 -1.498) 1.782 1.200 ( -1.747 -0.742 0.385) 1.936 1.248 ( 1.308 -0.378 0.424) 1.426 1.254 ( 0.198 -0.647 -1.459) 1.608 1.369 ( 0.527 -0.468 2.627) 2.720 1.371 ( 0.298 -0.462 1.981) 2.056 1.541 ( 1.252 0.729 1.240) 1.907 1.557 ( 1.165 -0.741 1.163) 1.805 1.568 ( -0.840 0.614 -0.420) 1.122 1.581 ( -0.875 -0.751 -0.597) 1.298 1.660 ( -0.703 -0.051 0.729) 1.014 1.669 ( -1.454 -1.077 1.014) 2.075 1.716 ( 1.465 1.354 0.548) 2.069 1.730 ( 0.830 0.200 0.092) 0.859 1.772 ( 0.753 0.395 -1.405) 1.642 1.776 ( 0.581 0.103 -0.581) 0.828 1.844 ( 0.438 0.952 0.632) 1.224 1.870 ( -1.628 -1.292 -0.336) 2.105 1.884 ( -0.183 0.120 -1.137) 1.158 1.899 ( -0.874 -0.949 -0.986) 1.623 1.930 ( 0.240 0.000 -0.167) 0.292 1.939 ( -0.731 -0.908 -0.769) 1.396 2.033 ( -0.580 1.348 1.106) 1.838 2.050 ( -1.830 -0.381 0.521) 1.940 2.089 ( -1.360 1.008 0.191) 1.703 2.099 ( -2.243 0.170 0.022) 2.250 2.216 ( 1.468 1.672 0.805) 2.366 2.243 ( -0.646 0.189 1.696) 1.825 2.256 ( 0.691 -1.325 1.250) 1.948 2.267 ( -0.052 -1.208 2.993) 3.228 2.284 ( -0.063 0.154 -0.928) 0.943 2.286 ( -0.179 -0.000 -0.495) 0.527 2.447 ( -0.364 0.020 -1.205) 1.258 2.449 ( -0.478 -0.124 -1.249) 1.343 2.660 ( 1.425 1.914 2.384) 3.373 2.682 ( -0.550 0.061 1.697) 1.785 2.810 ( 2.110 -0.291 -7.535) 7.830 2.830 ( 0.955 -1.832 -5.270) 5.660 2.858 ( -1.131 -0.016 -2.320) 2.581 2.863 ( -1.966 -0.871 -5.180) 5.608 3.025 ( 2.733 1.808 -6.176) 6.992 3.048 ( 0.622 -0.616 -6.136) 6.198 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 0.000 6.073) 6.073 0.582 ( 0.000 0.000 5.322) 5.322 0.593 ( 0.000 0.000 2.305) 2.305 0.613 ( 0.000 0.000 5.604) 5.604 0.620 ( 0.000 0.000 -0.186) 0.186 0.642 ( 0.000 0.000 5.136) 5.136 0.714 ( 0.000 0.000 1.526) 1.526 0.755 ( 0.000 0.000 -0.666) 0.666 0.809 ( 0.000 0.000 6.940) 6.940 0.837 ( 0.000 0.000 -1.068) 1.068 0.859 ( 0.000 0.000 2.599) 2.599 0.872 ( 0.000 0.000 -0.797) 0.797 0.880 ( 0.000 0.000 2.226) 2.226 0.937 ( 0.000 0.000 -2.122) 2.122 0.967 ( 0.000 0.000 0.982) 0.982 0.967 ( 0.000 0.000 -3.067) 3.067 0.972 ( 0.000 0.000 0.693) 0.693 1.024 ( 0.000 0.000 -4.276) 4.276 1.056 ( 0.000 0.000 3.311) 3.311 1.071 ( 0.000 0.000 11.690) 11.690 1.073 ( 0.000 0.000 1.198) 1.198 1.112 ( 0.000 0.000 4.911) 4.911 1.165 ( 0.000 0.000 0.234) 0.234 1.175 ( 0.000 0.000 -0.225) 0.225 1.248 ( 0.000 0.000 -1.025) 1.025 1.255 ( 0.000 0.000 3.933) 3.933 1.312 ( 0.000 0.000 1.812) 1.812 1.326 ( 0.000 0.000 -4.409) 4.409 1.362 ( 0.000 0.000 -1.116) 1.116 1.391 ( 0.000 0.000 -0.248) 0.248 1.552 ( 0.000 0.000 -0.981) 0.981 1.553 ( 0.000 0.000 -0.832) 0.832 1.572 ( 0.000 0.000 4.190) 4.190 1.582 ( 0.000 0.000 3.655) 3.655 1.655 ( 0.000 0.000 -0.986) 0.986 1.681 ( 0.000 0.000 0.190) 0.190 1.707 ( 0.000 0.000 0.481) 0.481 1.713 ( 0.000 0.000 -0.788) 0.788 1.738 ( 0.000 0.000 -0.042) 0.042 1.768 ( 0.000 0.000 2.655) 2.655 1.855 ( 0.000 0.000 0.844) 0.844 1.878 ( 0.000 0.000 0.115) 0.115 1.905 ( 0.000 0.000 1.025) 1.025 1.907 ( 0.000 0.000 1.469) 1.469 1.916 ( 0.000 0.000 -1.369) 1.369 1.977 ( 0.000 0.000 -2.026) 2.026 2.087 ( 0.000 0.000 -2.538) 2.538 2.092 ( 0.000 0.000 -0.740) 0.740 2.109 ( 0.000 0.000 0.504) 0.504 2.176 ( 0.000 0.000 1.138) 1.138 2.183 ( 0.000 0.000 -4.831) 4.831 2.219 ( 0.000 0.000 -2.066) 2.066 2.230 ( 0.000 0.000 -0.138) 0.138 2.252 ( 0.000 0.000 -2.459) 2.459 2.268 ( 0.000 0.000 -0.449) 0.449 2.393 ( 0.000 0.000 3.875) 3.875 2.449 ( 0.000 0.000 -3.379) 3.379 2.467 ( 0.000 0.000 -3.113) 3.113 2.601 ( 0.000 0.000 -7.626) 7.626 2.639 ( 0.000 0.000 -2.688) 2.688 2.689 ( 0.000 0.000 -1.827) 1.827 2.696 ( 0.000 0.000 4.031) 4.031 2.786 ( 0.000 0.000 -7.640) 7.640 2.817 ( 0.000 0.000 -0.621) 0.621 2.842 ( 0.000 0.000 0.523) 0.523 2.961 ( 0.000 0.000 -1.061) 1.061 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.20 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.105 0.000 4.744) 4.745 0.572 ( -0.716 0.000 3.955) 4.019 0.586 ( -0.185 0.000 3.217) 3.222 0.622 ( -0.023 0.000 -0.032) 0.040 0.643 ( 2.249 0.000 4.696) 5.206 0.695 ( 3.929 0.000 2.992) 4.938 0.719 ( 0.471 0.000 0.983) 1.090 0.743 ( -0.723 0.000 0.459) 0.857 0.801 ( -0.851 0.000 5.084) 5.154 0.841 ( -0.044 0.000 0.804) 0.806 0.848 ( -0.182 0.000 2.808) 2.814 0.879 ( 0.263 0.000 0.715) 0.762 0.900 ( 1.395 0.000 2.064) 2.491 0.930 ( -0.586 0.000 -1.620) 1.723 0.944 ( -2.014 0.000 0.636) 2.112 0.951 ( -1.269 0.000 -0.316) 1.307 0.975 ( 0.436 0.000 -2.143) 2.187 1.036 ( 0.975 0.000 -1.501) 1.790 1.066 ( -0.858 0.000 1.856) 2.045 1.066 ( 0.926 0.000 1.112) 1.447 1.090 ( -1.261 0.000 2.615) 2.904 1.116 ( 2.704 0.000 9.195) 9.585 1.158 ( -0.443 0.000 0.971) 1.067 1.168 ( -0.552 0.000 -1.284) 1.397 1.215 ( -2.938 0.000 4.569) 5.432 1.246 ( -4.132 0.000 -1.512) 4.400 1.254 ( 0.249 0.000 -1.085) 1.114 1.341 ( -1.937 0.000 0.884) 2.129 1.362 ( 2.065 0.000 -0.848) 2.232 1.382 ( -0.550 0.000 0.154) 0.572 1.558 ( 0.708 0.000 -0.508) 0.872 1.569 ( -0.288 0.000 3.287) 3.300 1.570 ( 1.198 0.000 -0.967) 1.539 1.594 ( 0.786 0.000 3.728) 3.810 1.659 ( 0.291 0.000 -2.119) 2.139 1.684 ( -1.424 0.000 -0.378) 1.473 1.704 ( 0.537 0.000 1.035) 1.166 1.710 ( 1.141 0.000 1.229) 1.677 1.759 ( 1.155 0.000 0.541) 1.276 1.765 ( 0.205 0.000 1.289) 1.305 1.853 ( -0.238 0.000 0.443) 0.503 1.859 ( -1.506 0.000 -2.341) 2.784 1.877 ( -0.977 0.000 -0.202) 0.998 1.901 ( -0.203 0.000 0.594) 0.628 1.957 ( -1.717 0.000 -1.917) 2.574 1.959 ( 1.495 0.000 1.499) 2.118 2.066 ( -1.804 0.000 0.288) 1.826 2.074 ( -1.336 0.000 -2.169) 2.548 2.100 ( -0.579 0.000 -0.273) 0.640 2.148 ( -2.472 0.000 1.077) 2.697 2.190 ( 0.566 0.000 -2.419) 2.484 2.219 ( 0.156 0.000 -2.718) 2.722 2.228 ( 0.328 0.000 -0.302) 0.446 2.260 ( 0.800 0.000 -2.055) 2.205 2.276 ( 0.535 0.000 0.051) 0.537 2.376 ( -1.658 0.000 3.264) 3.661 2.438 ( -0.694 0.000 -1.806) 1.935 2.444 ( -1.263 0.000 -1.339) 1.840 2.611 ( 0.903 0.000 -7.814) 7.866 2.653 ( 0.801 0.000 -3.804) 3.887 2.693 ( 0.215 0.000 3.488) 3.495 2.759 ( -1.970 0.000 -5.393) 5.741 2.770 ( 5.361 0.000 -3.193) 6.240 2.845 ( 0.674 0.000 0.285) 0.732 2.849 ( 1.779 0.000 -1.584) 2.382 2.954 ( -0.439 0.000 -2.073) 2.119 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.40 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 1.815 0.000 1.016) 2.080 0.564 ( 0.180 0.000 2.824) 2.830 0.579 ( -0.575 0.000 3.098) 3.151 0.608 ( -1.609 0.000 -0.971) 1.879 0.697 ( 2.941 0.000 3.990) 4.957 0.732 ( 0.714 0.000 1.763) 1.902 0.739 ( 0.225 0.000 3.763) 3.770 0.746 ( -0.679 0.000 1.872) 1.991 0.788 ( 1.124 0.000 1.031) 1.526 0.824 ( -1.443 0.000 2.241) 2.665 0.845 ( -0.147 0.000 3.341) 3.345 0.870 ( -2.197 0.000 0.117) 2.200 0.904 ( -0.060 0.000 1.017) 1.019 0.911 ( -0.273 0.000 0.236) 0.361 0.929 ( 0.672 0.000 -0.967) 1.178 0.947 ( -0.156 0.000 -0.067) 0.170 0.991 ( 1.629 0.000 0.644) 1.752 1.033 ( -2.059 0.000 2.402) 3.163 1.069 ( -0.196 0.000 1.847) 1.857 1.069 ( 1.865 0.000 3.115) 3.631 1.080 ( 0.406 0.000 -1.155) 1.224 1.125 ( -1.947 0.000 1.631) 2.540 1.145 ( -1.986 0.000 -1.057) 2.250 1.145 ( -1.903 0.000 -1.547) 2.453 1.175 ( 0.523 0.000 3.922) 3.956 1.185 ( -0.848 0.000 -2.037) 2.207 1.275 ( 1.203 0.000 2.761) 3.012 1.297 ( -1.529 0.000 3.177) 3.526 1.390 ( 1.606 0.000 0.403) 1.656 1.407 ( 1.108 0.000 0.254) 1.137 1.568 ( 0.248 0.000 1.505) 1.525 1.571 ( 0.276 0.000 0.164) 0.321 1.592 ( 0.610 0.000 0.446) 0.756 1.600 ( -0.232 0.000 2.616) 2.626 1.651 ( -0.481 0.000 -0.897) 1.018 1.660 ( -0.386 0.000 -2.384) 2.415 1.727 ( 1.381 0.000 1.718) 2.204 1.739 ( 0.726 0.000 0.958) 1.202 1.763 ( -0.501 0.000 1.135) 1.241 1.765 ( -0.540 0.000 0.786) 0.954 1.846 ( 0.349 0.000 -1.561) 1.600 1.848 ( -0.067 0.000 -0.666) 0.670 1.864 ( 0.002 0.000 -1.337) 1.337 1.890 ( -1.558 0.000 -0.857) 1.778 1.937 ( 0.579 0.000 -0.615) 0.844 1.961 ( -1.120 0.000 0.548) 1.247 2.038 ( -0.714 0.000 0.950) 1.188 2.043 ( -1.198 0.000 -0.297) 1.234 2.090 ( -0.058 0.000 0.690) 0.693 2.104 ( -1.431 0.000 1.460) 2.045 2.213 ( 1.212 0.000 -1.238) 1.732 2.222 ( 0.073 0.000 -2.860) 2.861 2.247 ( 1.380 0.000 -0.269) 1.406 2.275 ( -0.820 0.000 0.292) 0.871 2.285 ( 1.700 0.000 -0.841) 1.897 2.331 ( -2.506 0.000 1.569) 2.956 2.428 ( -0.196 0.000 -0.534) 0.569 2.429 ( -0.291 0.000 -0.385) 0.483 2.638 ( 1.595 0.000 -8.321) 8.472 2.661 ( -0.244 0.000 -6.233) 6.238 2.697 ( 0.208 0.000 2.218) 2.227 2.716 ( -1.862 0.000 -1.877) 2.644 2.833 ( 1.231 0.000 -0.162) 1.241 2.857 ( -0.908 0.000 -0.084) 0.912 2.903 ( 3.781 0.000 -3.874) 5.413 2.948 ( -0.636 0.000 -4.163) 4.211 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.000 0.800 6.468) 6.517 0.572 ( 0.000 -1.703 4.409) 4.727 0.598 ( 0.000 2.523 7.227) 7.655 0.629 ( 0.000 0.139 1.887) 1.892 0.656 ( 0.000 1.338 3.194) 3.463 0.678 ( 0.000 1.127 1.758) 2.088 0.711 ( 0.000 3.666 0.886) 3.772 0.741 ( 0.000 -1.110 2.567) 2.797 0.753 ( 0.000 -3.704 7.662) 8.510 0.815 ( 0.000 -4.052 -0.663) 4.105 0.852 ( 0.000 0.434 -0.009) 0.434 0.863 ( 0.000 -0.600 -0.669) 0.899 0.917 ( 0.000 2.957 2.101) 3.627 0.930 ( 0.000 -0.406 -0.930) 1.015 0.932 ( 0.000 -1.472 -0.269) 1.496 0.971 ( 0.000 -0.679 -2.122) 2.229 0.973 ( 0.000 0.098 -0.969) 0.974 0.987 ( 0.000 -2.926 -0.487) 2.966 1.073 ( 0.000 1.027 0.028) 1.027 1.092 ( 0.000 -1.179 -0.357) 1.231 1.102 ( 0.000 3.166 4.709) 5.674 1.138 ( 0.000 0.294 4.639) 4.649 1.143 ( 0.000 3.809 6.630) 7.646 1.209 ( 0.000 -3.396 0.090) 3.397 1.247 ( 0.000 1.848 -1.456) 2.352 1.253 ( 0.000 3.321 3.001) 4.476 1.304 ( 0.000 -1.877 2.995) 3.534 1.313 ( 0.000 -4.065 -1.310) 4.271 1.355 ( 0.000 2.412 -1.465) 2.822 1.390 ( 0.000 -1.064 0.096) 1.068 1.546 ( 0.000 -0.041 0.119) 0.125 1.551 ( 0.000 -0.315 0.038) 0.318 1.574 ( 0.000 0.400 2.698) 2.728 1.584 ( 0.000 -0.325 2.202) 2.226 1.664 ( 0.000 0.884 -1.310) 1.581 1.678 ( 0.000 -0.473 -0.518) 0.701 1.707 ( 0.000 0.117 0.511) 0.524 1.711 ( 0.000 -0.238 -0.379) 0.448 1.742 ( 0.000 0.347 0.627) 0.717 1.754 ( 0.000 -1.089 1.906) 2.195 1.857 ( 0.000 0.477 0.779) 0.913 1.872 ( 0.000 -0.902 0.908) 1.280 1.907 ( 0.000 0.538 -2.459) 2.517 1.911 ( 0.000 0.140 0.703) 0.717 1.922 ( 0.000 0.839 1.576) 1.785 1.953 ( 0.000 -2.132 -0.985) 2.349 2.099 ( 0.000 1.104 -2.825) 3.033 2.107 ( 0.000 0.699 -1.542) 1.693 2.136 ( 0.000 2.319 -0.363) 2.347 2.166 ( 0.000 -1.328 -3.011) 3.291 2.175 ( 0.000 0.069 0.487) 0.492 2.196 ( 0.000 -1.983 -0.468) 2.038 2.232 ( 0.000 0.533 -2.385) 2.444 2.245 ( 0.000 -0.696 -2.405) 2.504 2.307 ( 0.000 3.246 0.716) 3.324 2.365 ( 0.000 -2.858 2.460) 3.771 2.452 ( 0.000 0.409 -3.126) 3.153 2.461 ( 0.000 -0.560 -3.019) 3.071 2.612 ( 0.000 0.972 -5.935) 6.014 2.630 ( 0.000 -0.944 -3.631) 3.752 2.689 ( 0.000 -0.006 -1.014) 1.014 2.691 ( 0.000 -0.237 1.372) 1.392 2.807 ( 0.000 1.098 -3.663) 3.824 2.816 ( 0.000 -0.139 -1.082) 1.091 2.866 ( 0.000 3.039 -0.845) 3.154 2.930 ( 0.000 -3.240 -1.276) 3.482 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.20 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.412 0.747 5.133) 5.203 0.564 ( 0.070 -0.617 5.465) 5.500 0.604 ( -0.840 1.528 2.709) 3.221 0.618 ( -0.646 0.068 1.950) 2.055 0.690 ( 2.516 0.686 2.159) 3.386 0.703 ( 2.326 0.128 1.960) 3.044 0.715 ( 0.395 3.546 2.398) 4.299 0.750 ( 0.961 0.764 2.191) 2.512 0.765 ( 1.010 -3.466 6.900) 7.787 0.827 ( 0.997 -3.865 0.084) 3.993 0.841 ( -0.854 0.166 -0.099) 0.876 0.859 ( -0.648 -0.371 0.364) 0.831 0.910 ( -0.903 0.699 0.962) 1.493 0.913 ( -1.601 0.464 0.955) 1.921 0.924 ( -0.563 -0.705 -0.697) 1.140 0.961 ( -0.991 -1.507 0.037) 1.804 0.981 ( 0.919 0.856 -1.529) 1.978 1.004 ( 1.696 -2.125 -2.039) 3.398 1.063 ( -0.781 0.711 0.772) 1.308 1.084 ( -0.968 -1.214 0.259) 1.574 1.103 ( 0.148 1.611 3.676) 4.016 1.122 ( -1.473 0.353 3.405) 3.727 1.159 ( 0.757 2.625 3.460) 4.409 1.198 ( -2.477 -1.289 -2.062) 3.471 1.230 ( 0.604 1.409 4.097) 4.374 1.249 ( -0.526 3.541 1.099) 3.744 1.277 ( -3.340 0.424 0.203) 3.373 1.306 ( -0.305 -3.524 2.972) 4.620 1.358 ( 1.352 0.160 -0.728) 1.544 1.375 ( -0.619 -1.076 0.037) 1.242 1.553 ( 0.587 -0.134 0.286) 0.667 1.558 ( 0.649 -0.667 0.093) 0.935 1.577 ( 0.252 0.674 2.050) 2.172 1.590 ( 0.446 -0.618 2.406) 2.524 1.666 ( -0.006 0.644 -1.976) 2.078 1.679 ( -0.715 -0.643 -1.059) 1.431 1.710 ( 0.687 0.416 0.810) 1.141 1.713 ( 0.497 0.107 1.029) 1.148 1.757 ( 0.770 0.111 1.426) 1.624 1.763 ( 1.262 -0.316 0.638) 1.450 1.848 ( -0.643 0.171 -0.266) 0.716 1.862 ( -1.028 -1.018 -1.042) 1.782 1.880 ( -0.947 1.566 -1.004) 2.087 1.909 ( -1.258 -0.670 0.014) 1.425 1.932 ( 0.266 -0.056 -0.125) 0.299 1.954 ( 0.397 -1.299 1.236) 1.837 2.079 ( -1.759 0.791 -0.257) 1.946 2.082 ( -1.490 0.498 -1.752) 2.353 2.118 ( -1.853 1.525 -1.148) 2.661 2.142 ( -2.437 -0.882 -0.645) 2.671 2.184 ( 1.597 0.410 -0.608) 1.757 2.210 ( 1.236 -1.668 -0.694) 2.189 2.233 ( 0.230 1.187 -2.643) 2.907 2.252 ( 0.607 -0.817 -2.306) 2.521 2.303 ( -0.370 2.503 1.023) 2.729 2.351 ( -1.322 -2.475 2.283) 3.618 2.439 ( -0.780 0.167 -1.520) 1.716 2.443 ( -1.073 -0.167 -1.312) 1.703 2.619 ( 0.643 0.875 -6.616) 6.705 2.640 ( 0.614 -1.278 -4.745) 4.953 2.701 ( 0.627 0.882 1.416) 1.782 2.722 ( 1.058 -1.541 -1.412) 2.342 2.830 ( 2.888 2.462 -3.878) 5.425 2.844 ( 1.623 -0.177 -0.970) 1.899 2.860 ( -0.113 2.300 -1.005) 2.512 2.923 ( -0.250 -3.211 -2.297) 3.956 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.40 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.586 0.645 3.396) 3.506 0.574 ( 0.114 -0.468 3.794) 3.824 0.585 ( -0.188 0.989 1.893) 2.144 0.598 ( -0.857 -0.639 1.348) 1.720 0.736 ( 1.607 2.544 5.024) 5.856 0.741 ( 2.323 2.192 -0.034) 3.194 0.753 ( 1.443 0.776 2.513) 3.000 0.771 ( 1.542 -0.272 1.519) 2.181 0.781 ( -0.390 1.686 1.508) 2.295 0.814 ( -1.493 -1.037 3.110) 3.602 0.832 ( -1.093 -1.526 0.764) 2.027 0.841 ( -0.873 -4.531 0.337) 4.626 0.880 ( -0.719 0.559 -0.057) 0.912 0.890 ( -1.154 0.444 0.880) 1.517 0.913 ( 0.644 -1.444 -0.314) 1.612 0.940 ( -1.254 -2.184 -0.426) 2.554 1.012 ( 1.834 1.827 0.397) 2.619 1.039 ( -0.107 0.180 0.038) 0.213 1.053 ( 1.203 -1.114 1.660) 2.333 1.064 ( -0.453 -0.805 1.355) 1.640 1.083 ( -1.908 -0.323 1.059) 2.206 1.094 ( -1.462 -0.884 1.402) 2.210 1.152 ( -0.757 1.348 -1.072) 1.881 1.160 ( 0.080 1.118 -0.212) 1.141 1.199 ( -2.552 1.155 0.616) 2.868 1.214 ( -2.442 0.309 0.504) 2.513 1.272 ( 1.978 1.438 4.860) 5.440 1.299 ( -0.669 -0.709 3.497) 3.630 1.394 ( 1.979 0.362 0.279) 2.031 1.403 ( 1.726 -0.518 0.100) 1.805 1.565 ( 0.455 -0.128 0.959) 1.069 1.568 ( 0.196 -0.444 0.810) 0.944 1.589 ( 0.539 0.001 1.009) 1.144 1.594 ( -0.127 -0.491 1.764) 1.836 1.651 ( -0.835 0.208 -0.833) 1.198 1.657 ( -0.925 -0.404 -1.325) 1.665 1.731 ( 1.158 0.209 1.100) 1.611 1.736 ( 0.975 -0.294 0.812) 1.302 1.767 ( 0.235 0.861 0.685) 1.125 1.776 ( -0.306 0.200 0.165) 0.402 1.843 ( 0.365 0.028 -1.147) 1.204 1.848 ( -0.100 -0.149 -1.331) 1.343 1.862 ( -0.677 0.084 -1.088) 1.284 1.875 ( -1.750 -1.220 -1.227) 2.461 1.939 ( 0.645 0.590 0.771) 1.166 1.954 ( -0.533 -0.783 1.285) 1.596 2.050 ( -0.791 0.826 0.813) 1.403 2.053 ( -1.001 0.580 -0.045) 1.157 2.088 ( -0.708 -0.019 -0.089) 0.714 2.096 ( -1.523 -0.701 0.278) 1.699 2.222 ( 1.605 1.005 -1.213) 2.249 2.235 ( 0.283 0.503 -2.342) 2.412 2.246 ( 1.639 0.410 -0.938) 1.932 2.268 ( 0.723 -1.185 -1.267) 1.880 2.289 ( -0.711 0.988 1.175) 1.692 2.314 ( -2.074 -1.529 1.434) 2.949 2.429 ( -0.201 0.057 -0.383) 0.436 2.430 ( -0.258 0.009 -0.321) 0.412 2.636 ( 0.926 0.126 -7.796) 7.852 2.647 ( -0.003 -1.036 -6.963) 7.040 2.707 ( 0.112 0.807 1.285) 1.521 2.717 ( -0.859 -0.173 0.008) 0.877 2.847 ( 0.111 1.107 0.754) 1.344 2.857 ( -0.614 -0.074 0.619) 0.875 2.908 ( 2.912 0.796 -5.209) 6.021 2.933 ( 0.419 -1.543 -4.975) 5.225 ======================= Grid point 60 (25/36) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 0.000 -5.347) 5.347 0.589 ( 0.000 0.000 -1.290) 1.290 0.635 ( 0.000 0.000 1.929) 1.929 0.659 ( 0.000 0.000 -0.003) 0.003 0.711 ( 0.000 0.000 -1.895) 1.895 0.721 ( 0.000 0.000 0.630) 0.630 0.751 ( 0.000 0.000 4.582) 4.582 0.788 ( 0.000 0.000 5.789) 5.789 0.800 ( 0.000 0.000 -2.033) 2.033 0.820 ( 0.000 0.000 -0.545) 0.545 0.879 ( 0.000 0.000 -0.722) 0.722 0.882 ( 0.000 0.000 1.146) 1.146 0.900 ( 0.000 0.000 1.366) 1.366 0.934 ( 0.000 0.000 -0.232) 0.232 0.943 ( 0.000 0.000 1.962) 1.962 0.962 ( 0.000 0.000 -1.360) 1.360 0.986 ( 0.000 0.000 1.072) 1.072 1.007 ( 0.000 0.000 2.122) 2.122 1.054 ( 0.000 0.000 -4.545) 4.545 1.097 ( 0.000 0.000 1.322) 1.322 1.113 ( 0.000 0.000 1.858) 1.858 1.154 ( 0.000 0.000 -1.710) 1.710 1.202 ( 0.000 0.000 -2.603) 2.603 1.217 ( 0.000 0.000 -5.364) 5.364 1.228 ( 0.000 0.000 4.008) 4.008 1.262 ( 0.000 0.000 4.932) 4.932 1.309 ( 0.000 0.000 -3.322) 3.322 1.337 ( 0.000 0.000 0.796) 0.796 1.369 ( 0.000 0.000 5.560) 5.560 1.370 ( 0.000 0.000 -1.915) 1.915 1.539 ( 0.000 0.000 -1.008) 1.008 1.543 ( 0.000 0.000 -0.320) 0.320 1.606 ( 0.000 0.000 -0.368) 0.368 1.673 ( 0.000 0.000 4.744) 4.744 1.676 ( 0.000 0.000 1.609) 1.609 1.681 ( 0.000 0.000 0.235) 0.235 1.720 ( 0.000 0.000 0.683) 0.683 1.724 ( 0.000 0.000 1.654) 1.654 1.754 ( 0.000 0.000 2.464) 2.464 1.805 ( 0.000 0.000 1.153) 1.153 1.859 ( 0.000 0.000 -0.484) 0.484 1.863 ( 0.000 0.000 -0.969) 0.969 1.907 ( 0.000 0.000 -0.712) 0.712 1.927 ( 0.000 0.000 1.300) 1.300 1.931 ( 0.000 0.000 0.898) 0.898 1.935 ( 0.000 0.000 -1.826) 1.826 2.042 ( 0.000 0.000 -2.082) 2.082 2.073 ( 0.000 0.000 -1.435) 1.435 2.100 ( 0.000 0.000 -2.808) 2.808 2.116 ( 0.000 0.000 0.182) 0.182 2.159 ( 0.000 0.000 -2.993) 2.993 2.190 ( 0.000 0.000 -3.146) 3.146 2.205 ( 0.000 0.000 1.381) 1.381 2.216 ( 0.000 0.000 -0.991) 0.991 2.258 ( 0.000 0.000 -0.885) 0.885 2.405 ( 0.000 0.000 -0.458) 0.458 2.442 ( 0.000 0.000 0.465) 0.465 2.442 ( 0.000 0.000 0.547) 0.547 2.494 ( 0.000 0.000 -3.045) 3.045 2.566 ( 0.000 0.000 -3.495) 3.495 2.661 ( 0.000 0.000 -1.067) 1.067 2.709 ( 0.000 0.000 -1.186) 1.186 2.753 ( 0.000 0.000 2.093) 2.093 2.812 ( 0.000 0.000 0.272) 0.272 2.854 ( 0.000 0.000 0.167) 0.167 2.935 ( 0.000 0.000 -1.596) 1.596 ======================= Grid point 61 (26/36) ======================= q-point: ( 0.20 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -0.040 0.000 -4.796) 4.796 0.579 ( -0.783 0.000 -1.173) 1.410 0.630 ( -0.744 0.000 1.084) 1.314 0.636 ( -1.787 0.000 0.606) 1.887 0.719 ( 0.134 0.000 -0.593) 0.608 0.719 ( 0.986 0.000 -0.811) 1.277 0.758 ( 0.500 0.000 3.479) 3.515 0.802 ( 1.115 0.000 4.973) 5.096 0.824 ( 1.126 0.000 -1.693) 2.034 0.828 ( 0.759 0.000 -1.502) 1.683 0.869 ( -0.453 0.000 0.024) 0.454 0.882 ( -0.060 0.000 1.445) 1.447 0.922 ( 1.638 0.000 -0.088) 1.640 0.927 ( -1.431 0.000 0.843) 1.660 0.931 ( -0.541 0.000 -1.370) 1.473 0.942 ( -1.614 0.000 -0.187) 1.625 0.966 ( -0.746 0.000 1.884) 2.027 1.021 ( 0.952 0.000 1.148) 1.491 1.041 ( -1.106 0.000 -3.961) 4.113 1.094 ( -0.420 0.000 0.782) 0.888 1.099 ( -1.430 0.000 -0.073) 1.432 1.142 ( -0.254 0.000 -0.454) 0.520 1.174 ( -2.205 0.000 -1.243) 2.531 1.210 ( -2.084 0.000 2.742) 3.444 1.220 ( -0.422 0.000 -0.493) 0.650 1.276 ( 0.522 0.000 3.132) 3.176 1.316 ( 0.852 0.000 -2.825) 2.951 1.348 ( -0.626 0.000 3.753) 3.805 1.351 ( 1.582 0.000 -0.010) 1.583 1.380 ( 0.363 0.000 1.170) 1.225 1.542 ( 0.542 0.000 -1.226) 1.340 1.555 ( 1.003 0.000 -0.850) 1.315 1.613 ( 0.520 0.000 -0.694) 0.867 1.645 ( -1.882 0.000 3.567) 4.033 1.680 ( -0.450 0.000 2.923) 2.957 1.680 ( -0.490 0.000 0.169) 0.518 1.732 ( 0.945 0.000 1.397) 1.686 1.737 ( 1.522 0.000 1.323) 2.017 1.772 ( 1.245 0.000 1.471) 1.927 1.795 ( -0.929 0.000 1.444) 1.717 1.816 ( -1.987 0.000 -1.587) 2.543 1.845 ( -1.312 0.000 -0.992) 1.644 1.877 ( -1.508 0.000 -0.217) 1.523 1.909 ( -1.539 0.000 -0.743) 1.709 1.932 ( -0.201 0.000 0.476) 0.516 1.969 ( 0.642 0.000 -0.503) 0.816 2.040 ( -0.047 0.000 -1.435) 1.436 2.063 ( -0.747 0.000 -0.869) 1.146 2.092 ( 0.369 0.000 -0.205) 0.422 2.143 ( 1.186 0.000 -2.051) 2.369 2.149 ( -0.767 0.000 -2.341) 2.463 2.183 ( -1.613 0.000 0.804) 1.802 2.202 ( 1.233 0.000 -2.663) 2.935 2.232 ( 1.645 0.000 0.037) 1.645 2.264 ( 0.259 0.000 -1.239) 1.266 2.400 ( -1.036 0.000 0.091) 1.040 2.434 ( -0.325 0.000 0.694) 0.766 2.442 ( -0.002 0.000 1.077) 1.077 2.500 ( 0.622 0.000 -3.134) 3.195 2.560 ( -0.578 0.000 -3.721) 3.766 2.707 ( 3.735 0.000 -2.086) 4.277 2.723 ( 0.768 0.000 0.024) 0.768 2.751 ( -0.142 0.000 1.835) 1.841 2.816 ( 0.494 0.000 -1.201) 1.299 2.856 ( 0.337 0.000 0.140) 0.365 2.924 ( -0.985 0.000 -1.440) 1.745 ======================= Grid point 62 (27/36) ======================= q-point: ( 0.40 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -0.323 0.000 -1.652) 1.684 0.569 ( -0.398 0.000 -3.576) 3.598 0.605 ( -0.787 0.000 0.982) 1.258 0.609 ( -0.941 0.000 0.192) 0.961 0.736 ( 1.355 0.000 -2.081) 2.483 0.746 ( 1.039 0.000 -0.391) 1.110 0.768 ( 0.595 0.000 0.856) 1.043 0.796 ( -1.785 0.000 1.525) 2.348 0.838 ( 0.991 0.000 2.035) 2.264 0.850 ( 1.211 0.000 -1.027) 1.588 0.862 ( -1.481 0.000 0.300) 1.511 0.876 ( 0.334 0.000 -0.452) 0.562 0.894 ( -1.943 0.000 -0.264) 1.960 0.901 ( -1.103 0.000 1.083) 1.546 0.925 ( 0.450 0.000 0.810) 0.927 0.937 ( -0.168 0.000 -0.244) 0.296 0.995 ( 1.683 0.000 -0.918) 1.917 1.017 ( -1.057 0.000 -3.212) 3.382 1.043 ( 1.698 0.000 -0.830) 1.890 1.078 ( -1.158 0.000 0.611) 1.310 1.083 ( 0.690 0.000 0.188) 0.715 1.124 ( -2.447 0.000 -0.608) 2.522 1.142 ( -0.494 0.000 0.479) 0.688 1.155 ( -2.443 0.000 1.383) 2.807 1.210 ( 1.053 0.000 2.896) 3.081 1.254 ( -2.265 0.000 3.360) 4.052 1.332 ( 0.519 0.000 0.390) 0.649 1.341 ( -0.402 0.000 1.713) 1.760 1.400 ( 1.987 0.000 -0.635) 2.086 1.403 ( 1.353 0.000 1.240) 1.835 1.562 ( 1.330 0.000 -0.701) 1.503 1.588 ( 2.039 0.000 -0.778) 2.182 1.598 ( -2.056 0.000 1.298) 2.432 1.621 ( -0.699 0.000 -0.039) 0.700 1.662 ( -0.632 0.000 1.383) 1.520 1.664 ( -0.680 0.000 2.192) 2.295 1.762 ( 1.685 0.000 1.346) 2.156 1.763 ( 0.302 0.000 1.138) 1.177 1.779 ( -0.994 0.000 0.601) 1.161 1.780 ( 0.108 0.000 0.524) 0.535 1.817 ( 1.438 0.000 -0.892) 1.692 1.824 ( 0.006 0.000 -1.334) 1.334 1.843 ( -1.528 0.000 -0.825) 1.736 1.865 ( -2.579 0.000 -1.136) 2.818 1.936 ( 0.689 0.000 0.402) 0.798 1.957 ( -1.172 0.000 -0.555) 1.296 2.043 ( 0.265 0.000 -0.154) 0.306 2.050 ( -0.460 0.000 -0.092) 0.469 2.108 ( 0.865 0.000 0.717) 1.123 2.128 ( -1.182 0.000 0.356) 1.234 2.159 ( 0.455 0.000 -2.705) 2.743 2.163 ( -0.209 0.000 -1.905) 1.916 2.233 ( 1.567 0.000 -2.285) 2.770 2.259 ( -0.809 0.000 -1.820) 1.991 2.285 ( 3.275 0.000 1.304) 3.525 2.354 ( -3.109 0.000 1.026) 3.274 2.436 ( 0.281 0.000 1.183) 1.216 2.441 ( -0.132 0.000 1.521) 1.526 2.518 ( 1.074 0.000 -3.475) 3.638 2.542 ( -1.115 0.000 -3.831) 3.990 2.729 ( 0.082 0.000 1.599) 1.601 2.735 ( -0.491 0.000 1.785) 1.851 2.789 ( 2.797 0.000 -3.121) 4.191 2.822 ( -0.397 0.000 -2.877) 2.904 2.873 ( 1.303 0.000 -0.427) 1.371 2.901 ( -1.193 0.000 -1.246) 1.725 ======================= Grid point 65 (28/36) ======================= q-point: ( 0.00 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 1.446 -4.966) 5.172 0.597 ( 0.000 0.619 -2.166) 2.252 0.637 ( 0.000 0.189 1.693) 1.703 0.655 ( 0.000 -1.291 -0.655) 1.448 0.698 ( 0.000 0.210 -1.169) 1.188 0.712 ( 0.000 -0.803 -0.308) 0.860 0.771 ( 0.000 2.283 4.357) 4.919 0.806 ( 0.000 0.450 -1.183) 1.265 0.813 ( 0.000 1.073 1.516) 1.857 0.820 ( 0.000 -1.323 1.366) 1.901 0.863 ( 0.000 -1.284 0.212) 1.302 0.866 ( 0.000 -1.438 3.685) 3.956 0.895 ( 0.000 1.234 0.950) 1.557 0.908 ( 0.000 0.818 -1.604) 1.801 0.950 ( 0.000 -3.010 3.562) 4.663 0.953 ( 0.000 -1.511 0.169) 1.521 0.987 ( 0.000 1.509 2.365) 2.805 1.009 ( 0.000 0.269 0.587) 0.646 1.059 ( 0.000 0.044 -2.078) 2.079 1.064 ( 0.000 -0.897 -0.619) 1.090 1.157 ( 0.000 0.923 -1.459) 1.727 1.158 ( 0.000 0.008 -2.482) 2.482 1.197 ( 0.000 0.884 1.127) 1.432 1.207 ( 0.000 0.365 -2.054) 2.086 1.244 ( 0.000 1.004 2.997) 3.160 1.278 ( 0.000 -2.562 -1.350) 2.896 1.289 ( 0.000 2.296 0.923) 2.475 1.328 ( 0.000 -1.499 -0.842) 1.719 1.381 ( 0.000 0.951 3.122) 3.264 1.385 ( 0.000 0.759 -0.481) 0.898 1.536 ( 0.000 -0.229 -1.179) 1.201 1.537 ( 0.000 -0.412 -0.759) 0.864 1.619 ( 0.000 1.392 1.216) 1.848 1.651 ( 0.000 -1.910 3.153) 3.686 1.677 ( 0.000 0.195 1.911) 1.921 1.682 ( 0.000 -0.172 1.832) 1.840 1.718 ( 0.000 -0.089 0.505) 0.513 1.721 ( 0.000 -0.322 1.026) 1.075 1.766 ( 0.000 1.082 2.135) 2.394 1.788 ( 0.000 -1.372 1.628) 2.129 1.862 ( 0.000 0.328 -0.537) 0.629 1.866 ( 0.000 0.177 -1.525) 1.535 1.888 ( 0.000 -0.439 0.420) 0.607 1.903 ( 0.000 -1.622 -0.604) 1.731 1.949 ( 0.000 0.869 0.892) 1.245 1.951 ( 0.000 0.549 0.253) 0.604 2.050 ( 0.000 0.889 -2.047) 2.231 2.072 ( 0.000 -1.209 -1.804) 2.171 2.104 ( 0.000 1.722 -2.999) 3.458 2.124 ( 0.000 0.369 -0.934) 1.004 2.170 ( 0.000 -1.156 -1.726) 2.078 2.173 ( 0.000 0.298 -1.477) 1.507 2.190 ( 0.000 -0.774 -1.286) 1.501 2.203 ( 0.000 -0.667 -0.401) 0.779 2.303 ( 0.000 3.676 -0.910) 3.787 2.373 ( 0.000 -3.681 -0.791) 3.765 2.429 ( 0.000 0.180 0.163) 0.243 2.437 ( 0.000 -0.489 0.380) 0.620 2.528 ( 0.000 2.214 -2.348) 3.227 2.557 ( 0.000 -1.012 -2.859) 3.033 2.671 ( 0.000 1.080 -0.760) 1.320 2.694 ( 0.000 -1.261 -0.486) 1.351 2.778 ( 0.000 2.003 0.567) 2.082 2.805 ( 0.000 -0.868 0.180) 0.886 2.869 ( 0.000 1.749 -0.097) 1.751 2.911 ( 0.000 -2.390 -1.097) 2.630 ======================= Grid point 66 (29/36) ======================= q-point: ( 0.20 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.078 1.646 -4.263) 4.571 0.595 ( -0.152 1.381 -2.035) 2.464 0.630 ( -0.638 -0.065 1.287) 1.438 0.640 ( -1.186 -0.407 0.151) 1.263 0.699 ( 0.207 -0.718 -1.118) 1.345 0.707 ( -0.071 -1.021 -1.712) 1.994 0.777 ( 0.365 2.077 2.980) 3.651 0.815 ( 0.101 -0.471 -0.616) 0.782 0.820 ( 0.659 -0.332 -0.011) 0.737 0.834 ( 0.896 -0.911 2.285) 2.618 0.850 ( -1.227 -0.597 1.539) 2.057 0.864 ( -0.007 -0.890 1.623) 1.851 0.905 ( 0.759 0.358 -0.761) 1.133 0.916 ( 0.323 1.795 0.068) 1.825 0.936 ( -0.056 -1.652 0.741) 1.811 0.958 ( -0.590 -0.968 1.800) 2.127 0.976 ( -0.685 1.118 2.091) 2.468 1.002 ( 0.180 -1.406 1.132) 1.815 1.045 ( -0.798 -0.069 -2.053) 2.204 1.055 ( -0.731 -0.315 -1.573) 1.763 1.139 ( -1.588 0.036 -1.493) 2.180 1.145 ( -1.592 -0.330 -2.119) 2.671 1.187 ( -0.624 2.944 2.330) 3.806 1.217 ( -0.016 0.041 -0.398) 0.400 1.225 ( -2.042 1.410 1.929) 3.143 1.264 ( -1.096 -1.776 -0.305) 2.109 1.319 ( 2.594 0.445 -0.012) 2.632 1.338 ( 1.098 -1.374 -0.222) 1.773 1.368 ( -0.720 1.480 2.713) 3.173 1.382 ( 0.009 -0.038 0.953) 0.954 1.541 ( 0.715 -0.008 -1.283) 1.469 1.547 ( 0.929 -0.604 -1.016) 1.504 1.620 ( 0.017 0.846 0.814) 1.174 1.639 ( -1.233 -0.836 3.091) 3.432 1.675 ( -0.675 -0.111 1.870) 1.991 1.677 ( -0.160 -0.327 1.777) 1.814 1.730 ( 1.050 -0.055 0.866) 1.362 1.733 ( 1.323 -0.324 0.965) 1.670 1.778 ( 0.854 0.521 1.293) 1.635 1.788 ( -0.027 -0.561 1.416) 1.523 1.824 ( -2.156 0.912 -1.423) 2.739 1.841 ( -1.688 -0.644 -1.074) 2.102 1.876 ( -1.140 0.214 -0.093) 1.164 1.892 ( -1.387 -1.504 -0.763) 2.184 1.946 ( 0.193 1.690 0.737) 1.854 1.970 ( 0.376 -0.593 -0.008) 0.702 2.049 ( 0.009 0.992 -1.323) 1.653 2.071 ( 0.021 -0.911 -0.440) 1.012 2.089 ( -0.936 1.605 -1.917) 2.670 2.124 ( -0.559 -1.518 -1.535) 2.230 2.174 ( 0.003 0.132 -1.363) 1.370 2.180 ( 0.066 1.678 -1.165) 2.044 2.194 ( 1.226 -1.558 -0.772) 2.128 2.206 ( 1.033 -0.950 -1.367) 1.959 2.305 ( -0.046 3.093 -0.777) 3.190 2.364 ( -0.949 -3.315 -0.427) 3.475 2.432 ( 0.255 0.245 0.539) 0.645 2.438 ( 0.107 -0.349 0.872) 0.945 2.527 ( -0.003 1.872 -2.426) 3.064 2.552 ( -0.434 -0.877 -2.891) 3.052 2.710 ( 2.614 0.268 -0.775) 2.740 2.717 ( 1.617 -0.470 -0.034) 1.685 2.778 ( 0.299 2.321 -0.338) 2.365 2.809 ( 0.593 -0.932 -1.217) 1.644 2.867 ( -0.149 1.265 -0.008) 1.274 2.901 ( -0.831 -2.168 -0.913) 2.494 ======================= Grid point 67 (30/36) ======================= q-point: ( 0.40 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -0.017 2.042 -2.144) 2.960 0.593 ( -0.192 1.922 -2.946) 3.523 0.615 ( -0.513 0.684 0.748) 1.136 0.619 ( -0.715 0.845 0.566) 1.243 0.708 ( 0.751 -2.005 -3.137) 3.798 0.716 ( 0.395 -2.457 -3.201) 4.055 0.777 ( -0.250 0.634 0.391) 0.786 0.791 ( -1.645 -0.886 0.574) 1.955 0.834 ( 0.739 -0.794 1.811) 2.111 0.846 ( 0.915 -1.492 -0.165) 1.759 0.849 ( 0.367 0.606 2.462) 2.562 0.864 ( -0.349 -0.695 0.817) 1.128 0.900 ( -0.581 1.800 0.291) 1.914 0.913 ( -1.564 1.273 1.017) 2.258 0.922 ( -0.016 -0.545 0.980) 1.121 0.937 ( -1.171 -0.691 1.347) 1.914 1.002 ( 2.522 0.448 -0.681) 2.650 1.028 ( 0.814 -2.469 -0.090) 2.601 1.039 ( 0.279 0.710 -1.585) 1.759 1.046 ( 0.389 0.396 -1.726) 1.813 1.105 ( -1.005 0.221 0.311) 1.076 1.115 ( -1.261 -0.925 0.284) 1.589 1.163 ( -1.538 2.898 0.171) 3.285 1.169 ( -2.453 1.803 -0.326) 3.062 1.201 ( -0.023 -1.081 2.667) 2.878 1.231 ( -2.160 -2.773 1.092) 3.680 1.353 ( 0.698 1.554 1.761) 2.450 1.360 ( -0.160 1.906 2.384) 3.057 1.388 ( 2.361 -0.917 -0.360) 2.559 1.398 ( 1.056 -0.955 0.171) 1.435 1.566 ( 1.559 0.487 -0.712) 1.782 1.578 ( 1.911 -0.774 -0.598) 2.146 1.602 ( -1.776 0.418 1.080) 2.120 1.613 ( -1.158 -0.683 0.782) 1.555 1.662 ( -0.327 0.217 1.603) 1.650 1.666 ( -0.689 -0.048 1.649) 1.788 1.760 ( 1.491 -0.058 1.286) 1.970 1.762 ( 1.012 -0.188 1.540) 1.852 1.777 ( -0.475 -0.070 0.136) 0.499 1.778 ( -0.894 -0.106 0.327) 0.958 1.817 ( 1.016 0.180 -0.928) 1.388 1.822 ( 0.290 -0.270 -1.165) 1.231 1.844 ( -1.628 0.220 -0.720) 1.793 1.854 ( -2.166 -0.797 -0.691) 2.409 1.951 ( 0.302 1.150 0.132) 1.197 1.962 ( -0.771 0.027 -0.353) 0.849 2.054 ( 0.384 1.175 -0.033) 1.236 2.064 ( -0.613 1.339 0.207) 1.487 2.086 ( 0.614 -1.534 -0.306) 1.681 2.104 ( -1.076 -2.050 -0.169) 2.322 2.176 ( 0.301 1.108 -1.964) 2.275 2.180 ( 0.029 1.226 -2.034) 2.375 2.230 ( 1.536 -0.425 -1.458) 2.160 2.237 ( 1.241 -1.346 -1.283) 2.236 2.302 ( 0.263 1.356 0.048) 1.382 2.332 ( -2.035 -1.905 0.300) 2.803 2.437 ( 0.234 0.141 1.168) 1.200 2.440 ( -0.009 -0.114 1.338) 1.343 2.530 ( 0.350 0.927 -2.672) 2.850 2.541 ( -0.588 -0.214 -2.919) 2.986 2.731 ( 0.215 0.263 1.358) 1.400 2.736 ( -0.177 -0.142 1.296) 1.316 2.809 ( 1.933 1.758 -3.527) 4.390 2.825 ( 0.405 0.095 -3.328) 3.354 2.869 ( 0.455 -0.211 -0.100) 0.512 2.883 ( -0.823 -1.605 -0.642) 1.915 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 0.000 -6.236) 6.236 0.493 ( 0.000 0.000 -5.838) 5.838 0.635 ( 0.000 0.000 -1.007) 1.007 0.648 ( 0.000 0.000 -1.235) 1.235 0.668 ( 0.000 0.000 1.123) 1.123 0.696 ( 0.000 0.000 -0.899) 0.899 0.808 ( 0.000 0.000 0.757) 0.757 0.817 ( 0.000 0.000 0.241) 0.241 0.838 ( 0.000 0.000 2.558) 2.558 0.845 ( 0.000 0.000 -2.564) 2.564 0.900 ( 0.000 0.000 2.961) 2.961 0.912 ( 0.000 0.000 -2.654) 2.654 0.918 ( 0.000 0.000 0.542) 0.542 0.932 ( 0.000 0.000 1.129) 1.129 0.944 ( 0.000 0.000 2.589) 2.589 0.965 ( 0.000 0.000 0.488) 0.488 0.995 ( 0.000 0.000 -1.081) 1.081 1.033 ( 0.000 0.000 3.929) 3.929 1.063 ( 0.000 0.000 2.144) 2.144 1.100 ( 0.000 0.000 -1.235) 1.235 1.115 ( 0.000 0.000 -1.866) 1.866 1.121 ( 0.000 0.000 -0.613) 0.613 1.144 ( 0.000 0.000 -1.711) 1.711 1.192 ( 0.000 0.000 1.747) 1.747 1.223 ( 0.000 0.000 -4.496) 4.496 1.291 ( 0.000 0.000 2.078) 2.078 1.317 ( 0.000 0.000 0.880) 0.880 1.319 ( 0.000 0.000 -2.594) 2.594 1.379 ( 0.000 0.000 2.884) 2.884 1.435 ( 0.000 0.000 1.284) 1.284 1.500 ( 0.000 0.000 -2.526) 2.526 1.538 ( 0.000 0.000 -0.186) 0.186 1.603 ( 0.000 0.000 0.026) 0.026 1.688 ( 0.000 0.000 0.271) 0.271 1.690 ( 0.000 0.000 0.160) 0.160 1.719 ( 0.000 0.000 0.686) 0.686 1.731 ( 0.000 0.000 0.317) 0.317 1.759 ( 0.000 0.000 1.150) 1.150 1.824 ( 0.000 0.000 0.914) 0.914 1.831 ( 0.000 0.000 1.214) 1.214 1.844 ( 0.000 0.000 -0.935) 0.935 1.856 ( 0.000 0.000 2.529) 2.529 1.888 ( 0.000 0.000 -0.708) 0.708 1.906 ( 0.000 0.000 -1.287) 1.287 1.947 ( 0.000 0.000 0.742) 0.742 1.964 ( 0.000 0.000 2.399) 2.399 1.999 ( 0.000 0.000 -1.801) 1.801 2.027 ( 0.000 0.000 -2.897) 2.897 2.070 ( 0.000 0.000 -0.556) 0.556 2.118 ( 0.000 0.000 -0.941) 0.941 2.123 ( 0.000 0.000 0.642) 0.642 2.144 ( 0.000 0.000 -1.420) 1.420 2.199 ( 0.000 0.000 -0.576) 0.576 2.224 ( 0.000 0.000 0.498) 0.498 2.239 ( 0.000 0.000 -0.680) 0.680 2.408 ( 0.000 0.000 0.068) 0.068 2.436 ( 0.000 0.000 -0.400) 0.400 2.462 ( 0.000 0.000 -0.577) 0.577 2.465 ( 0.000 0.000 1.084) 1.084 2.523 ( 0.000 0.000 -0.853) 0.853 2.646 ( 0.000 0.000 -0.369) 0.369 2.700 ( 0.000 0.000 -0.086) 0.086 2.795 ( 0.000 0.000 2.200) 2.200 2.830 ( 0.000 0.000 1.235) 1.235 2.838 ( 0.000 0.000 -1.733) 1.733 2.899 ( 0.000 0.000 -1.694) 1.694 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 1.043 0.000 -5.781) 5.874 0.490 ( -0.312 0.000 -5.398) 5.407 0.628 ( -0.713 0.000 -0.620) 0.945 0.631 ( -1.204 0.000 -0.411) 1.272 0.690 ( 1.269 0.000 -0.043) 1.270 0.707 ( 0.566 0.000 -0.158) 0.587 0.799 ( -0.460 0.000 -0.215) 0.507 0.799 ( -1.089 0.000 0.439) 1.174 0.829 ( -1.377 0.000 -2.321) 2.698 0.840 ( 0.177 0.000 1.100) 1.114 0.882 ( -2.380 0.000 -2.040) 3.134 0.896 ( -1.112 0.000 1.368) 1.763 0.914 ( 0.527 0.000 0.744) 0.911 0.927 ( 0.440 0.000 0.357) 0.567 0.947 ( 0.018 0.000 1.716) 1.716 0.960 ( -0.364 0.000 1.022) 1.085 0.993 ( -0.249 0.000 -0.582) 0.633 1.020 ( -0.705 0.000 2.998) 3.079 1.046 ( -1.976 0.000 1.536) 2.503 1.095 ( -0.452 0.000 -0.768) 0.891 1.111 ( -0.306 0.000 1.253) 1.289 1.125 ( 0.792 0.000 -1.910) 2.068 1.166 ( -2.153 0.000 0.947) 2.352 1.204 ( 1.895 0.000 -0.961) 2.125 1.238 ( -3.674 0.000 -0.149) 3.677 1.244 ( 3.846 0.000 -3.360) 5.107 1.317 ( -0.467 0.000 0.600) 0.761 1.350 ( 1.488 0.000 0.046) 1.488 1.387 ( 0.811 0.000 2.849) 2.962 1.432 ( -0.198 0.000 1.368) 1.383 1.508 ( 1.096 0.000 -2.170) 2.431 1.534 ( 0.085 0.000 -0.746) 0.751 1.605 ( 0.055 0.000 -0.186) 0.194 1.688 ( -0.018 0.000 0.339) 0.340 1.697 ( -0.551 0.000 1.676) 1.765 1.714 ( 0.296 0.000 0.222) 0.370 1.744 ( -1.079 0.000 0.261) 1.110 1.758 ( 2.242 0.000 0.565) 2.312 1.797 ( -2.812 0.000 -0.350) 2.833 1.817 ( -0.671 0.000 0.631) 0.921 1.822 ( -1.497 0.000 -0.743) 1.671 1.838 ( -0.946 0.000 3.556) 3.679 1.870 ( -1.502 0.000 -0.321) 1.536 1.888 ( -1.479 0.000 -1.259) 1.942 1.957 ( 0.023 0.000 -0.320) 0.321 1.960 ( -0.414 0.000 1.917) 1.961 2.008 ( 0.834 0.000 -1.345) 1.583 2.025 ( -0.152 0.000 -2.505) 2.509 2.093 ( 1.827 0.000 0.100) 1.829 2.117 ( -0.154 0.000 -0.599) 0.618 2.123 ( 0.076 0.000 0.318) 0.327 2.153 ( 0.844 0.000 -2.060) 2.226 2.203 ( -1.567 0.000 0.942) 1.828 2.235 ( -0.558 0.000 -1.369) 1.478 2.237 ( 3.237 0.000 0.245) 3.246 2.401 ( -0.818 0.000 -0.165) 0.834 2.444 ( 0.767 0.000 0.383) 0.857 2.467 ( 0.511 0.000 -0.363) 0.627 2.471 ( 0.436 0.000 0.948) 1.044 2.518 ( -0.577 0.000 -0.813) 0.997 2.677 ( 2.664 0.000 -0.787) 2.778 2.725 ( 2.029 0.000 -0.003) 2.029 2.792 ( -0.324 0.000 2.253) 2.276 2.814 ( -1.452 0.000 0.714) 1.618 2.839 ( 0.235 0.000 -1.801) 1.816 2.891 ( -0.720 0.000 -1.503) 1.667 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 1.041 0.000 -4.954) 5.063 0.480 ( -0.679 0.000 -4.755) 4.803 0.609 ( -0.669 0.000 -0.076) 0.673 0.610 ( -0.746 0.000 -0.060) 0.748 0.697 ( -0.378 0.000 -1.583) 1.628 0.701 ( -0.839 0.000 -1.005) 1.309 0.795 ( 1.132 0.000 0.926) 1.463 0.809 ( 0.632 0.000 -0.301) 0.701 0.817 ( 0.309 0.000 -1.328) 1.363 0.835 ( -1.374 0.000 -1.203) 1.826 0.842 ( -0.408 0.000 -0.667) 0.782 0.852 ( -1.983 0.000 -0.707) 2.105 0.930 ( 0.907 0.000 1.188) 1.495 0.942 ( -0.227 0.000 1.537) 1.554 0.949 ( 0.082 0.000 1.491) 1.493 0.954 ( -0.521 0.000 0.978) 1.108 0.988 ( 0.094 0.000 0.474) 0.483 1.005 ( -1.477 0.000 1.041) 1.807 1.035 ( 2.957 0.000 0.015) 2.957 1.084 ( -0.699 0.000 0.107) 0.707 1.100 ( -0.252 0.000 1.059) 1.088 1.122 ( -1.944 0.000 0.616) 2.040 1.133 ( -0.271 0.000 -1.483) 1.508 1.155 ( -3.566 0.000 -1.354) 3.814 1.234 ( 2.257 0.000 -0.142) 2.261 1.286 ( -2.362 0.000 0.257) 2.376 1.332 ( 3.050 0.000 -0.327) 3.068 1.364 ( -0.297 0.000 0.820) 0.872 1.412 ( 1.369 0.000 1.842) 2.295 1.429 ( -0.255 0.000 1.124) 1.152 1.555 ( 2.345 0.000 -0.308) 2.365 1.559 ( 3.433 0.000 -1.500) 3.747 1.595 ( -1.321 0.000 -0.785) 1.537 1.647 ( -3.933 0.000 1.320) 4.148 1.688 ( 0.168 0.000 0.975) 0.990 1.701 ( -1.166 0.000 1.292) 1.740 1.758 ( -0.556 0.000 -0.713) 0.904 1.765 ( 1.738 0.000 -0.352) 1.774 1.778 ( -1.121 0.000 -1.058) 1.541 1.805 ( 1.432 0.000 1.255) 1.904 1.815 ( 0.843 0.000 0.163) 0.858 1.825 ( -0.677 0.000 1.587) 1.725 1.828 ( -2.277 0.000 -0.579) 2.349 1.852 ( -1.908 0.000 -0.517) 1.977 1.949 ( -0.428 0.000 -0.169) 0.461 1.949 ( -0.440 0.000 0.767) 0.884 2.023 ( 0.403 0.000 -1.231) 1.295 2.025 ( 0.105 0.000 -1.718) 1.721 2.118 ( 0.304 0.000 -0.314) 0.437 2.123 ( 0.005 0.000 0.609) 0.609 2.134 ( 1.844 0.000 0.450) 1.898 2.171 ( -1.632 0.000 1.464) 2.193 2.180 ( 1.725 0.000 -2.551) 3.080 2.214 ( -1.394 0.000 -2.251) 2.648 2.310 ( 3.456 0.000 0.831) 3.554 2.370 ( -2.228 0.000 0.423) 2.268 2.463 ( 0.899 0.000 1.020) 1.359 2.475 ( -0.165 0.000 1.253) 1.264 2.482 ( 0.818 0.000 -0.637) 1.037 2.501 ( -0.965 0.000 -0.738) 1.215 2.735 ( 2.523 0.000 -1.262) 2.821 2.763 ( 1.285 0.000 0.999) 1.628 2.778 ( -1.803 0.000 -0.760) 1.957 2.781 ( -0.672 0.000 1.804) 1.926 2.851 ( 0.929 0.000 -1.566) 1.821 2.872 ( -1.031 0.000 -1.383) 1.725 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.33 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 1.672 -6.380) 6.596 0.477 ( 0.000 -1.676 -6.158) 6.382 0.646 ( 0.000 -0.031 -1.200) 1.201 0.651 ( 0.000 1.500 -0.671) 1.643 0.654 ( 0.000 -0.989 -0.240) 1.018 0.681 ( 0.000 -1.556 -0.774) 1.738 0.825 ( 0.000 1.674 0.981) 1.941 0.832 ( 0.000 1.005 -0.131) 1.014 0.843 ( 0.000 0.226 2.141) 2.153 0.865 ( 0.000 -2.244 0.303) 2.264 0.874 ( 0.000 3.186 1.206) 3.406 0.887 ( 0.000 -2.052 2.786) 3.460 0.898 ( 0.000 -0.560 1.410) 1.517 0.952 ( 0.000 -1.458 1.654) 2.205 0.964 ( 0.000 3.045 -3.260) 4.461 0.997 ( 0.000 0.263 3.484) 3.494 1.004 ( 0.000 -0.157 -1.063) 1.075 1.011 ( 0.000 0.156 -0.195) 0.250 1.055 ( 0.000 -1.865 -0.708) 1.995 1.058 ( 0.000 -0.103 2.371) 2.374 1.111 ( 0.000 -0.530 -2.347) 2.406 1.127 ( 0.000 -1.397 -0.777) 1.599 1.148 ( 0.000 1.242 -1.588) 2.016 1.171 ( 0.000 -0.610 -2.449) 2.523 1.276 ( 0.000 1.810 0.832) 1.992 1.286 ( 0.000 -0.509 1.010) 1.131 1.305 ( 0.000 0.423 -1.401) 1.464 1.321 ( 0.000 0.046 1.256) 1.257 1.389 ( 0.000 0.989 1.071) 1.458 1.417 ( 0.000 -1.794 0.590) 1.889 1.505 ( 0.000 0.805 -1.530) 1.729 1.525 ( 0.000 -1.186 -0.377) 1.245 1.638 ( 0.000 2.968 0.571) 3.023 1.679 ( 0.000 -1.252 0.492) 1.345 1.698 ( 0.000 0.923 0.293) 0.969 1.718 ( 0.000 -1.022 0.579) 1.175 1.729 ( 0.000 0.744 0.608) 0.961 1.748 ( 0.000 -1.114 1.059) 1.537 1.823 ( 0.000 0.117 1.677) 1.681 1.830 ( 0.000 -0.339 2.430) 2.454 1.845 ( 0.000 0.143 -0.693) 0.707 1.849 ( 0.000 -0.468 0.655) 0.805 1.883 ( 0.000 -0.242 -0.824) 0.859 1.890 ( 0.000 -1.104 -1.251) 1.668 1.957 ( 0.000 0.806 0.623) 1.019 1.968 ( 0.000 -0.139 1.312) 1.319 2.008 ( 0.000 0.987 -1.920) 2.159 2.031 ( 0.000 -1.182 -2.444) 2.714 2.062 ( 0.000 1.932 -0.639) 2.035 2.108 ( 0.000 -2.125 -0.327) 2.150 2.147 ( 0.000 0.796 -0.473) 0.926 2.157 ( 0.000 2.654 -0.243) 2.665 2.173 ( 0.000 -1.504 -0.530) 1.595 2.205 ( 0.000 -2.055 0.149) 2.061 2.283 ( 0.000 3.689 -0.778) 3.771 2.356 ( 0.000 -4.181 -0.697) 4.239 2.440 ( 0.000 0.833 0.645) 1.054 2.457 ( 0.000 -0.837 0.950) 1.266 2.499 ( 0.000 2.132 -0.732) 2.255 2.522 ( 0.000 -0.444 -0.777) 0.895 2.660 ( 0.000 1.380 -0.301) 1.413 2.687 ( 0.000 -1.323 -0.164) 1.333 2.807 ( 0.000 1.125 2.005) 2.299 2.824 ( 0.000 -0.653 1.452) 1.592 2.849 ( 0.000 1.312 -1.792) 2.221 2.880 ( 0.000 -1.812 -1.707) 2.490 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.33 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.770 1.335 -6.169) 6.359 0.478 ( 0.101 -1.236 -6.011) 6.137 0.633 ( -0.821 0.477 -0.636) 1.143 0.640 ( -0.777 0.354 -0.037) 0.855 0.673 ( 0.933 -0.500 -0.805) 1.329 0.691 ( 0.499 -1.546 -0.067) 1.626 0.811 ( -1.286 1.664 1.090) 2.369 0.824 ( -0.273 0.926 -0.192) 0.985 0.836 ( -1.101 1.134 0.611) 1.695 0.857 ( -0.040 -1.031 0.253) 1.062 0.865 ( -1.467 -0.093 0.776) 1.662 0.881 ( 0.084 0.900 0.579) 1.074 0.899 ( 0.176 -1.836 1.884) 2.637 0.942 ( -0.826 -2.253 1.205) 2.685 0.952 ( -0.688 3.211 -2.790) 4.309 0.987 ( -0.629 2.196 2.728) 3.558 0.999 ( -0.480 -1.333 -0.088) 1.420 1.011 ( -0.192 1.319 -0.632) 1.476 1.028 ( -1.613 -1.560 -1.042) 2.474 1.054 ( -0.494 -2.686 2.844) 3.943 1.107 ( -0.015 -0.593 -1.653) 1.756 1.120 ( -0.538 -0.815 -0.355) 1.039 1.157 ( -0.432 0.840 -2.274) 2.462 1.190 ( -0.041 -2.208 -1.462) 2.648 1.271 ( -0.979 3.077 1.351) 3.500 1.282 ( 1.370 2.324 0.989) 2.874 1.318 ( 0.189 -0.042 0.388) 0.434 1.336 ( 1.965 -1.365 -0.382) 2.423 1.393 ( 0.474 0.636 1.409) 1.617 1.414 ( -0.080 -1.600 0.789) 1.785 1.512 ( 0.945 0.530 -1.474) 1.829 1.525 ( 0.389 -0.787 -0.739) 1.147 1.636 ( -0.393 2.746 0.473) 2.814 1.676 ( -0.405 -1.382 0.732) 1.616 1.709 ( -0.723 1.024 1.482) 1.941 1.719 ( 0.120 0.354 1.085) 1.147 1.737 ( -0.165 -0.540 -0.015) 0.565 1.747 ( 2.111 -1.101 0.268) 2.396 1.803 ( -2.559 0.640 -0.360) 2.663 1.812 ( -1.310 -0.279 0.618) 1.475 1.820 ( -1.271 -0.180 -0.232) 1.304 1.829 ( -0.757 -0.865 2.716) 2.949 1.869 ( -1.260 0.061 -0.500) 1.357 1.877 ( -1.103 -0.800 -1.228) 1.835 1.959 ( -0.290 0.420 0.392) 0.644 1.965 ( -0.379 -0.063 0.271) 0.471 2.019 ( 0.875 1.131 -1.417) 2.013 2.038 ( 0.306 0.148 -2.251) 2.276 2.069 ( 0.611 0.215 -0.036) 0.649 2.105 ( -0.229 -2.132 -0.131) 2.149 2.154 ( 0.448 1.901 -0.107) 1.956 2.164 ( 0.820 1.958 -0.914) 2.311 2.193 ( 0.988 -2.324 0.259) 2.539 2.196 ( 0.075 -1.233 -0.010) 1.235 2.283 ( 0.099 3.245 -0.931) 3.377 2.351 ( -0.556 -4.014 -0.623) 4.100 2.449 ( 0.754 0.714 0.797) 1.309 2.464 ( 0.511 -0.737 1.052) 1.382 2.501 ( 0.208 2.040 -0.533) 2.119 2.521 ( -0.152 -0.117 -0.575) 0.606 2.689 ( 2.502 1.212 -0.698) 2.867 2.713 ( 2.166 -1.195 -0.257) 2.487 2.800 ( -0.667 0.723 1.849) 2.095 2.811 ( -1.211 -0.362 1.001) 1.612 2.848 ( -0.048 1.062 -1.684) 1.992 2.874 ( -0.532 -1.606 -1.487) 2.253 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.33 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.659 0.603 -5.791) 5.859 0.478 ( -0.192 -0.291 -5.716) 5.727 0.617 ( -0.505 0.663 -0.275) 0.878 0.620 ( -0.837 0.537 -0.093) 0.998 0.683 ( 0.103 -0.644 -0.197) 0.682 0.689 ( -0.502 -0.973 0.129) 1.102 0.790 ( -0.234 0.137 0.497) 0.566 0.804 ( -1.374 -1.205 0.562) 1.912 0.830 ( 0.329 1.103 -1.270) 1.714 0.838 ( -0.560 0.587 -0.853) 1.178 0.862 ( 0.383 1.831 0.362) 1.906 0.877 ( -0.817 2.402 -1.001) 2.728 0.906 ( 0.590 -2.495 2.133) 3.335 0.920 ( -0.790 -1.607 1.329) 2.230 0.954 ( 0.160 0.183 -0.698) 0.739 0.968 ( -1.364 -0.177 0.804) 1.593 0.996 ( 0.749 1.184 0.324) 1.438 1.008 ( -0.488 0.260 -0.416) 0.692 1.022 ( 1.644 0.106 -0.759) 1.814 1.048 ( -0.208 -2.671 0.888) 2.823 1.107 ( -0.143 -0.607 -0.431) 0.758 1.110 ( -0.337 -0.859 -0.415) 1.012 1.134 ( -1.062 0.698 -1.063) 1.656 1.150 ( -2.535 -0.545 -0.832) 2.724 1.262 ( 0.370 1.998 2.120) 2.936 1.282 ( -1.205 -0.361 2.735) 3.010 1.351 ( 1.866 1.495 -1.161) 2.658 1.365 ( 0.502 -0.010 -0.542) 0.739 1.408 ( 0.760 -0.286 1.262) 1.501 1.415 ( 0.028 -1.166 0.857) 1.447 1.555 ( 2.576 0.033 -0.482) 2.621 1.557 ( 3.343 -0.131 -0.876) 3.458 1.610 ( -2.264 1.537 -0.071) 2.737 1.637 ( -3.611 -1.135 0.927) 3.897 1.691 ( -0.196 0.343 1.012) 1.087 1.698 ( -0.914 -0.317 1.164) 1.513 1.759 ( -0.468 0.320 -0.544) 0.786 1.767 ( -1.047 -0.337 -0.412) 1.174 1.781 ( 1.691 0.768 -0.305) 1.883 1.799 ( 2.295 -0.859 0.731) 2.557 1.815 ( 0.283 0.150 0.311) 0.446 1.820 ( -0.451 -0.373 1.236) 1.368 1.834 ( -2.030 0.585 -0.315) 2.136 1.846 ( -1.881 -0.637 -0.335) 2.014 1.949 ( -0.345 0.201 -0.160) 0.430 1.952 ( -0.618 -0.030 -0.294) 0.685 2.035 ( 0.540 1.235 -1.261) 1.846 2.040 ( -0.022 1.366 -1.579) 2.089 2.084 ( 0.801 -1.711 0.077) 1.891 2.098 ( -0.498 -2.301 0.036) 2.355 2.165 ( 0.761 1.848 0.571) 2.078 2.178 ( -0.246 0.672 0.849) 1.111 2.196 ( 1.152 1.051 -1.510) 2.171 2.215 ( -0.120 -0.445 -0.952) 1.057 2.296 ( 1.394 -0.192 -0.362) 1.453 2.330 ( -1.476 -3.186 -0.267) 3.521 2.465 ( 0.623 0.257 1.084) 1.276 2.471 ( 0.066 -0.359 1.188) 1.243 2.507 ( 0.368 1.622 -0.242) 1.681 2.515 ( -0.353 0.768 -0.258) 0.884 2.743 ( 2.257 0.718 -0.878) 2.526 2.756 ( 1.639 -0.651 0.402) 1.809 2.780 ( -1.453 0.207 -0.066) 1.469 2.782 ( -1.070 0.062 0.737) 1.301 2.851 ( 0.375 0.155 -1.338) 1.398 2.862 ( -0.623 -0.923 -1.227) 1.657 =================== 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 3/10890 10.0 4.339 5.357 8.234 0.000 0.000 0.000 3/10890 20.0 1.302 1.447 2.503 0.000 0.000 0.000 3/10890 30.0 0.759 0.808 1.448 0.000 0.000 0.000 3/10890 40.0 0.544 0.566 1.040 0.000 0.000 0.000 3/10890 50.0 0.428 0.439 0.821 0.000 0.000 0.000 3/10890 60.0 0.354 0.360 0.682 0.000 0.000 0.000 3/10890 70.0 0.302 0.306 0.584 0.000 0.000 0.000 3/10890 80.0 0.264 0.266 0.511 0.000 0.000 0.000 3/10890 90.0 0.234 0.236 0.455 0.000 0.000 0.000 3/10890 100.0 0.210 0.212 0.410 0.000 0.000 0.000 3/10890 110.0 0.191 0.192 0.373 0.000 0.000 0.000 3/10890 120.0 0.175 0.176 0.342 0.000 0.000 0.000 3/10890 130.0 0.162 0.162 0.316 0.000 0.000 0.000 3/10890 140.0 0.150 0.150 0.293 0.000 0.000 0.000 3/10890 150.0 0.140 0.140 0.274 0.000 0.000 0.000 3/10890 160.0 0.131 0.131 0.257 0.000 0.000 0.000 3/10890 170.0 0.124 0.124 0.242 0.000 0.000 0.000 3/10890 180.0 0.117 0.117 0.228 0.000 0.000 0.000 3/10890 190.0 0.111 0.110 0.216 0.000 0.000 0.000 3/10890 200.0 0.105 0.105 0.206 0.000 0.000 0.000 3/10890 210.0 0.100 0.100 0.196 0.000 0.000 0.000 3/10890 220.0 0.096 0.095 0.187 0.000 0.000 0.000 3/10890 230.0 0.091 0.091 0.179 0.000 0.000 0.000 3/10890 240.0 0.088 0.087 0.171 0.000 0.000 0.000 3/10890 250.0 0.084 0.084 0.165 0.000 0.000 0.000 3/10890 260.0 0.081 0.081 0.158 0.000 0.000 0.000 3/10890 270.0 0.078 0.078 0.152 0.000 0.000 0.000 3/10890 280.0 0.075 0.075 0.147 0.000 0.000 0.000 3/10890 290.0 0.072 0.072 0.142 0.000 0.000 0.000 3/10890 300.0 0.070 0.070 0.137 0.000 0.000 0.000 3/10890 310.0 0.068 0.068 0.133 0.000 0.000 0.000 3/10890 320.0 0.066 0.065 0.129 0.000 0.000 0.000 3/10890 330.0 0.064 0.063 0.125 0.000 0.000 0.000 3/10890 340.0 0.062 0.062 0.121 0.000 0.000 0.000 3/10890 350.0 0.060 0.060 0.118 0.000 0.000 0.000 3/10890 360.0 0.058 0.058 0.114 0.000 0.000 0.000 3/10890 370.0 0.057 0.057 0.111 0.000 0.000 0.000 3/10890 380.0 0.055 0.055 0.108 0.000 0.000 0.000 3/10890 390.0 0.054 0.054 0.106 0.000 0.000 0.000 3/10890 400.0 0.053 0.052 0.103 0.000 0.000 0.000 3/10890 410.0 0.051 0.051 0.100 0.000 0.000 0.000 3/10890 420.0 0.050 0.050 0.098 0.000 0.000 0.000 3/10890 430.0 0.049 0.049 0.096 0.000 0.000 0.000 3/10890 440.0 0.048 0.048 0.094 0.000 0.000 0.000 3/10890 450.0 0.047 0.047 0.091 0.000 0.000 0.000 3/10890 460.0 0.046 0.046 0.090 0.000 0.000 0.000 3/10890 470.0 0.045 0.045 0.088 0.000 0.000 0.000 3/10890 480.0 0.044 0.044 0.086 0.000 0.000 0.000 3/10890 490.0 0.043 0.043 0.084 0.000 0.000 0.000 3/10890 500.0 0.042 0.042 0.082 0.000 0.000 0.000 3/10890 510.0 0.041 0.041 0.081 0.000 0.000 0.000 3/10890 520.0 0.040 0.040 0.079 0.000 0.000 0.000 3/10890 530.0 0.040 0.039 0.078 0.000 0.000 0.000 3/10890 540.0 0.039 0.039 0.076 0.000 0.000 0.000 3/10890 550.0 0.038 0.038 0.075 0.000 0.000 0.000 3/10890 560.0 0.038 0.037 0.074 0.000 0.000 0.000 3/10890 570.0 0.037 0.037 0.072 0.000 0.000 0.000 3/10890 580.0 0.036 0.036 0.071 0.000 0.000 0.000 3/10890 590.0 0.036 0.035 0.070 0.000 0.000 0.000 3/10890 600.0 0.035 0.035 0.069 0.000 0.000 0.000 3/10890 610.0 0.034 0.034 0.068 0.000 0.000 0.000 3/10890 620.0 0.034 0.034 0.066 0.000 0.000 0.000 3/10890 630.0 0.033 0.033 0.065 0.000 0.000 0.000 3/10890 640.0 0.033 0.033 0.064 0.000 0.000 0.000 3/10890 650.0 0.032 0.032 0.063 0.000 0.000 0.000 3/10890 660.0 0.032 0.032 0.062 0.000 0.000 0.000 3/10890 670.0 0.031 0.031 0.061 0.000 0.000 0.000 3/10890 680.0 0.031 0.031 0.061 0.000 0.000 0.000 3/10890 690.0 0.030 0.030 0.060 0.000 0.000 0.000 3/10890 700.0 0.030 0.030 0.059 0.000 0.000 0.000 3/10890 710.0 0.030 0.029 0.058 0.000 0.000 0.000 3/10890 720.0 0.029 0.029 0.057 0.000 0.000 0.000 3/10890 730.0 0.029 0.029 0.056 0.000 0.000 0.000 3/10890 740.0 0.028 0.028 0.056 0.000 0.000 0.000 3/10890 750.0 0.028 0.028 0.055 0.000 0.000 0.000 3/10890 760.0 0.028 0.028 0.054 0.000 0.000 0.000 3/10890 770.0 0.027 0.027 0.053 0.000 0.000 0.000 3/10890 780.0 0.027 0.027 0.053 0.000 0.000 0.000 3/10890 790.0 0.027 0.026 0.052 0.000 0.000 0.000 3/10890 800.0 0.026 0.026 0.051 0.000 0.000 0.000 3/10890 810.0 0.026 0.026 0.051 0.000 0.000 0.000 3/10890 820.0 0.026 0.026 0.050 0.000 0.000 0.000 3/10890 830.0 0.025 0.025 0.050 0.000 0.000 0.000 3/10890 840.0 0.025 0.025 0.049 0.000 0.000 0.000 3/10890 850.0 0.025 0.025 0.048 0.000 0.000 0.000 3/10890 860.0 0.024 0.024 0.048 0.000 0.000 0.000 3/10890 870.0 0.024 0.024 0.047 0.000 0.000 0.000 3/10890 880.0 0.024 0.024 0.047 0.000 0.000 0.000 3/10890 890.0 0.024 0.024 0.046 0.000 0.000 0.000 3/10890 900.0 0.023 0.023 0.046 0.000 0.000 0.000 3/10890 910.0 0.023 0.023 0.045 0.000 0.000 0.000 3/10890 920.0 0.023 0.023 0.045 0.000 0.000 0.000 3/10890 930.0 0.023 0.023 0.044 0.000 0.000 0.000 3/10890 940.0 0.022 0.022 0.044 0.000 0.000 0.000 3/10890 950.0 0.022 0.022 0.043 0.000 0.000 0.000 3/10890 960.0 0.022 0.022 0.043 0.000 0.000 0.000 3/10890 970.0 0.022 0.022 0.042 0.000 0.000 0.000 3/10890 980.0 0.021 0.021 0.042 0.000 0.000 0.000 3/10890 990.0 0.021 0.021 0.042 0.000 0.000 0.000 3/10890 1000.0 0.021 0.021 0.041 0.000 0.000 0.000 3/10890 Thermal conductivity related properties were written into "kappa-m5311.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:57:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|