----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:59:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62c (190) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.587008170596601 0.000000000000000 0.000000000000000 b -4.793504085298300 8.302592622025633 0.000000000000000 c 0.000000000000000 0.000000000000000 9.794853090000000 Atomic positions (fractional): *1 S 0.25626526418131 0.02907191205816 0.75000000000000 32.065 *2 S 0.33333333333333 0.66666666666667 0.54940691642399 32.065 3 S 0.33333333333333 0.66666666666667 0.95059308357601 32.065 4 S 0.66666666666667 0.33333333333333 0.04940691642400 32.065 5 S 0.66666666666667 0.33333333333333 0.45059308357601 32.065 6 S 0.02907191205816 0.25626526418131 0.25000000000000 32.065 7 S 0.22719335212315 0.97092808794184 0.25000000000000 32.065 8 S 0.74373473581869 0.77280664787685 0.25000000000000 32.065 9 S 0.97092808794184 0.22719335212315 0.75000000000000 32.065 10 S 0.77280664787685 0.74373473581869 0.75000000000000 32.065 *11 K 0.58302572810669 0.93298882644135 0.75000000000000 39.098 12 K 0.06701117355865 0.65003690166534 0.75000000000000 39.098 13 K 0.34996309833466 0.41697427189331 0.75000000000000 39.098 14 K 0.41697427189331 0.34996309833466 0.25000000000000 39.098 15 K 0.65003690166534 0.06701117355865 0.25000000000000 39.098 *16 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 17 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 18 K 0.93298882644135 0.58302572810669 0.25000000000000 39.098 *19 Au 0.16218028008765 0.44893452282699 0.41462691842789 196.967 20 Au 0.28675424273935 0.83781971991235 0.41462691842789 196.967 21 Au 0.55106547717301 0.71324575726065 0.41462691842789 196.967 22 Au 0.71324575726065 0.55106547717301 0.58537308157211 196.967 23 Au 0.28675424273935 0.83781971991235 0.08537308157211 196.967 24 Au 0.16218028008765 0.44893452282699 0.08537308157211 196.967 25 Au 0.83781971991235 0.28675424273935 0.91462691842789 196.967 26 Au 0.44893452282699 0.16218028008765 0.91462691842789 196.967 27 Au 0.44893452282699 0.16218028008765 0.58537308157211 196.967 28 Au 0.83781971991235 0.28675424273935 0.58537308157211 196.967 29 Au 0.71324575726065 0.55106547717301 0.91462691842789 196.967 30 Au 0.55106547717301 0.71324575726065 0.08537308157211 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.587008170596601 0.000000000000000 0.000000000000000 b -4.793504085298300 8.302592622025633 0.000000000000000 c 0.000000000000000 0.000000000000000 9.794853090000000 Atomic positions (fractional): *1 S 0.25626526418131 0.02907191205816 0.75000000000000 32.065 > 1 *2 S 0.33333333333333 0.66666666666667 0.54940691642399 32.065 > 2 3 S 0.33333333333333 0.66666666666667 0.95059308357601 32.065 > 3 4 S 0.66666666666667 0.33333333333333 0.04940691642400 32.065 > 4 5 S 0.66666666666667 0.33333333333333 0.45059308357601 32.065 > 5 6 S 0.02907191205816 0.25626526418131 0.25000000000000 32.065 > 6 7 S 0.22719335212315 0.97092808794184 0.25000000000000 32.065 > 7 8 S 0.74373473581869 0.77280664787685 0.25000000000000 32.065 > 8 9 S 0.97092808794184 0.22719335212315 0.75000000000000 32.065 > 9 10 S 0.77280664787685 0.74373473581869 0.75000000000000 32.065 > 10 *11 K 0.58302572810669 0.93298882644135 0.75000000000000 39.098 > 11 12 K 0.06701117355865 0.65003690166534 0.75000000000000 39.098 > 12 13 K 0.34996309833466 0.41697427189331 0.75000000000000 39.098 > 13 14 K 0.41697427189331 0.34996309833466 0.25000000000000 39.098 > 14 15 K 0.65003690166534 0.06701117355865 0.25000000000000 39.098 > 15 *16 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 16 17 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 17 18 K 0.93298882644135 0.58302572810669 0.25000000000000 39.098 > 18 *19 Au 0.16218028008765 0.44893452282699 0.41462691842789 196.967 > 19 20 Au 0.28675424273935 0.83781971991235 0.41462691842789 196.967 > 20 21 Au 0.55106547717301 0.71324575726065 0.41462691842789 196.967 > 21 22 Au 0.71324575726065 0.55106547717301 0.58537308157211 196.967 > 22 23 Au 0.28675424273935 0.83781971991235 0.08537308157211 196.967 > 23 24 Au 0.16218028008765 0.44893452282699 0.08537308157211 196.967 > 24 25 Au 0.83781971991235 0.28675424273935 0.91462691842789 196.967 > 25 26 Au 0.44893452282699 0.16218028008765 0.91462691842789 196.967 > 26 27 Au 0.44893452282699 0.16218028008765 0.58537308157211 196.967 > 27 28 Au 0.83781971991235 0.28675424273935 0.58537308157211 196.967 > 28 29 Au 0.71324575726065 0.55106547717301 0.91462691842789 196.967 > 29 30 Au 0.55106547717301 0.71324575726065 0.08537308157211 196.967 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.174016341193202 0.000000000000000 0.000000000000000 b -9.587008170596601 16.605185244051267 0.000000000000000 c 0.000000000000000 0.000000000000000 9.794853090000000 Atomic positions (fractional): *1 S 0.12813263209066 0.01453595602908 0.75000000000000 32.065 > 1 2 S 0.62813263209066 0.01453595602908 0.75000000000000 32.065 > 1 3 S 0.12813263209066 0.51453595602908 0.75000000000000 32.065 > 1 4 S 0.62813263209066 0.51453595602908 0.75000000000000 32.065 > 1 *5 S 0.16666666666667 0.33333333333333 0.54940691642399 32.065 > 2 6 S 0.66666666666667 0.33333333333333 0.54940691642399 32.065 > 2 7 S 0.16666666666667 0.83333333333333 0.54940691642399 32.065 > 2 8 S 0.66666666666667 0.83333333333333 0.54940691642399 32.065 > 2 9 S 0.16666666666667 0.33333333333333 0.95059308357601 32.065 > 3 10 S 0.66666666666667 0.33333333333333 0.95059308357601 32.065 > 3 11 S 0.16666666666667 0.83333333333333 0.95059308357601 32.065 > 3 12 S 0.66666666666667 0.83333333333333 0.95059308357601 32.065 > 3 13 S 0.33333333333333 0.16666666666667 0.04940691642400 32.065 > 4 14 S 0.83333333333333 0.16666666666667 0.04940691642400 32.065 > 4 15 S 0.33333333333333 0.66666666666667 0.04940691642400 32.065 > 4 16 S 0.83333333333333 0.66666666666667 0.04940691642400 32.065 > 4 17 S 0.33333333333333 0.16666666666667 0.45059308357601 32.065 > 5 18 S 0.83333333333333 0.16666666666667 0.45059308357601 32.065 > 5 19 S 0.33333333333333 0.66666666666667 0.45059308357601 32.065 > 5 20 S 0.83333333333333 0.66666666666667 0.45059308357601 32.065 > 5 21 S 0.01453595602908 0.12813263209066 0.25000000000000 32.065 > 6 22 S 0.51453595602908 0.12813263209066 0.25000000000000 32.065 > 6 23 S 0.01453595602908 0.62813263209066 0.25000000000000 32.065 > 6 24 S 0.51453595602908 0.62813263209066 0.25000000000000 32.065 > 6 25 S 0.11359667606157 0.48546404397092 0.25000000000000 32.065 > 7 26 S 0.61359667606157 0.48546404397092 0.25000000000000 32.065 > 7 27 S 0.11359667606157 0.98546404397092 0.25000000000000 32.065 > 7 28 S 0.61359667606157 0.98546404397092 0.25000000000000 32.065 > 7 29 S 0.37186736790934 0.38640332393843 0.25000000000000 32.065 > 8 30 S 0.87186736790934 0.38640332393843 0.25000000000000 32.065 > 8 31 S 0.37186736790934 0.88640332393843 0.25000000000000 32.065 > 8 32 S 0.87186736790934 0.88640332393843 0.25000000000000 32.065 > 8 33 S 0.48546404397092 0.11359667606157 0.75000000000000 32.065 > 9 34 S 0.98546404397092 0.11359667606157 0.75000000000000 32.065 > 9 35 S 0.48546404397092 0.61359667606157 0.75000000000000 32.065 > 9 36 S 0.98546404397092 0.61359667606157 0.75000000000000 32.065 > 9 37 S 0.38640332393843 0.37186736790934 0.75000000000000 32.065 > 10 38 S 0.88640332393843 0.37186736790934 0.75000000000000 32.065 > 10 39 S 0.38640332393843 0.87186736790934 0.75000000000000 32.065 > 10 40 S 0.88640332393843 0.87186736790934 0.75000000000000 32.065 > 10 *41 K 0.29151286405334 0.46649441322067 0.75000000000000 39.098 > 11 42 K 0.79151286405334 0.46649441322067 0.75000000000000 39.098 > 11 43 K 0.29151286405334 0.96649441322067 0.75000000000000 39.098 > 11 44 K 0.79151286405334 0.96649441322067 0.75000000000000 39.098 > 11 45 K 0.03350558677933 0.32501845083267 0.75000000000000 39.098 > 12 46 K 0.53350558677933 0.32501845083267 0.75000000000000 39.098 > 12 47 K 0.03350558677933 0.82501845083267 0.75000000000000 39.098 > 12 48 K 0.53350558677933 0.82501845083267 0.75000000000000 39.098 > 12 49 K 0.17498154916733 0.20848713594665 0.75000000000000 39.098 > 13 50 K 0.67498154916733 0.20848713594665 0.75000000000000 39.098 > 13 51 K 0.17498154916733 0.70848713594666 0.75000000000000 39.098 > 13 52 K 0.67498154916733 0.70848713594666 0.75000000000000 39.098 > 13 53 K 0.20848713594665 0.17498154916733 0.25000000000000 39.098 > 14 54 K 0.70848713594666 0.17498154916733 0.25000000000000 39.098 > 14 55 K 0.20848713594665 0.67498154916733 0.25000000000000 39.098 > 14 56 K 0.70848713594666 0.67498154916733 0.25000000000000 39.098 > 14 57 K 0.32501845083267 0.03350558677933 0.25000000000000 39.098 > 15 58 K 0.82501845083267 0.03350558677933 0.25000000000000 39.098 > 15 59 K 0.32501845083267 0.53350558677933 0.25000000000000 39.098 > 15 60 K 0.82501845083267 0.53350558677933 0.25000000000000 39.098 > 15 *61 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 16 62 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 16 63 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 16 64 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 16 65 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 17 66 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 17 67 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 17 68 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 17 69 K 0.46649441322067 0.29151286405334 0.25000000000000 39.098 > 18 70 K 0.96649441322067 0.29151286405334 0.25000000000000 39.098 > 18 71 K 0.46649441322067 0.79151286405334 0.25000000000000 39.098 > 18 72 K 0.96649441322067 0.79151286405334 0.25000000000000 39.098 > 18 *73 Au 0.08109014004382 0.22446726141350 0.41462691842789 196.967 > 19 74 Au 0.58109014004382 0.22446726141350 0.41462691842789 196.967 > 19 75 Au 0.08109014004382 0.72446726141350 0.41462691842789 196.967 > 19 76 Au 0.58109014004382 0.72446726141350 0.41462691842789 196.967 > 19 77 Au 0.14337712136967 0.41890985995618 0.41462691842789 196.967 > 20 78 Au 0.64337712136967 0.41890985995618 0.41462691842789 196.967 > 20 79 Au 0.14337712136967 0.91890985995618 0.41462691842789 196.967 > 20 80 Au 0.64337712136967 0.91890985995618 0.41462691842789 196.967 > 20 81 Au 0.27553273858650 0.35662287863033 0.41462691842789 196.967 > 21 82 Au 0.77553273858650 0.35662287863033 0.41462691842789 196.967 > 21 83 Au 0.27553273858650 0.85662287863033 0.41462691842789 196.967 > 21 84 Au 0.77553273858650 0.85662287863033 0.41462691842789 196.967 > 21 85 Au 0.35662287863033 0.27553273858650 0.58537308157211 196.967 > 22 86 Au 0.85662287863033 0.27553273858650 0.58537308157211 196.967 > 22 87 Au 0.35662287863033 0.77553273858650 0.58537308157211 196.967 > 22 88 Au 0.85662287863033 0.77553273858650 0.58537308157211 196.967 > 22 89 Au 0.14337712136967 0.41890985995618 0.08537308157211 196.967 > 23 90 Au 0.64337712136967 0.41890985995618 0.08537308157211 196.967 > 23 91 Au 0.14337712136967 0.91890985995618 0.08537308157211 196.967 > 23 92 Au 0.64337712136967 0.91890985995618 0.08537308157211 196.967 > 23 93 Au 0.08109014004382 0.22446726141350 0.08537308157211 196.967 > 24 94 Au 0.58109014004382 0.22446726141350 0.08537308157211 196.967 > 24 95 Au 0.08109014004382 0.72446726141350 0.08537308157211 196.967 > 24 96 Au 0.58109014004382 0.72446726141350 0.08537308157211 196.967 > 24 97 Au 0.41890985995618 0.14337712136967 0.91462691842789 196.967 > 25 98 Au 0.91890985995618 0.14337712136967 0.91462691842789 196.967 > 25 99 Au 0.41890985995618 0.64337712136967 0.91462691842789 196.967 > 25 100 Au 0.91890985995618 0.64337712136967 0.91462691842789 196.967 > 25 101 Au 0.22446726141350 0.08109014004382 0.91462691842789 196.967 > 26 102 Au 0.72446726141350 0.08109014004382 0.91462691842789 196.967 > 26 103 Au 0.22446726141350 0.58109014004382 0.91462691842789 196.967 > 26 104 Au 0.72446726141350 0.58109014004382 0.91462691842789 196.967 > 26 105 Au 0.22446726141350 0.08109014004382 0.58537308157211 196.967 > 27 106 Au 0.72446726141350 0.08109014004382 0.58537308157211 196.967 > 27 107 Au 0.22446726141350 0.58109014004382 0.58537308157211 196.967 > 27 108 Au 0.72446726141350 0.58109014004382 0.58537308157211 196.967 > 27 109 Au 0.41890985995618 0.14337712136967 0.58537308157211 196.967 > 28 110 Au 0.91890985995618 0.14337712136967 0.58537308157211 196.967 > 28 111 Au 0.41890985995618 0.64337712136967 0.58537308157211 196.967 > 28 112 Au 0.91890985995618 0.64337712136967 0.58537308157211 196.967 > 28 113 Au 0.35662287863033 0.27553273858650 0.91462691842789 196.967 > 29 114 Au 0.85662287863033 0.27553273858650 0.91462691842789 196.967 > 29 115 Au 0.35662287863033 0.77553273858650 0.91462691842789 196.967 > 29 116 Au 0.85662287863033 0.77553273858650 0.91462691842789 196.967 > 29 117 Au 0.27553273858650 0.35662287863033 0.08537308157211 196.967 > 30 118 Au 0.77553273858650 0.35662287863033 0.08537308157211 196.967 > 30 119 Au 0.27553273858650 0.85662287863033 0.08537308157211 196.967 > 30 120 Au 0.77553273858650 0.85662287863033 0.08537308157211 196.967 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1167508 0.0000000 0.0000000 0.0000000 5.1167508 0.0000000 0.0000000 0.0000000 6.2124587 -------------------------- Born effective charges -------------------------- 1 S -1.0780151 -0.2437074 0.0000000 -0.2516253 -1.2200339 -0.0000000 0.0000000 -0.0000000 -1.6948602 2 S -0.7968530 -0.1211154 0.0000000 0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 3 S -0.7968530 -0.1211154 0.0000000 0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 4 S -0.7968530 0.1211154 0.0000000 -0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 5 S -0.7968530 0.1211154 0.0000000 -0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 6 S -0.9700438 -0.1892881 0.0000000 -0.1813702 -1.3280051 -0.0000000 0.0000000 -0.0000000 -1.6948602 7 S -1.0780151 0.2437074 0.0000000 0.2516253 -1.2200339 -0.0000000 0.0000000 -0.0000000 -1.6948602 8 S -1.3990146 -0.0662962 0.0000000 -0.0583783 -0.8990344 -0.0000000 0.0000000 -0.0000000 -1.6948602 9 S -1.3990146 0.0662962 0.0000000 0.0583783 -0.8990344 -0.0000000 0.0000000 -0.0000000 -1.6948602 10 S -0.9700438 0.1892881 0.0000000 0.1813702 -1.3280051 -0.0000000 0.0000000 -0.0000000 -1.6948602 11 K 0.9835866 -0.0208904 0.0000000 -0.1843805 1.5503020 -0.0000000 0.0000000 -0.0000000 1.2804259 12 K 1.3197382 0.3784577 0.0000000 0.2149677 1.2141503 -0.0000000 0.0000000 -0.0000000 1.2804259 13 K 1.4975080 -0.1123322 0.0000000 -0.2758223 1.0363805 -0.0000000 0.0000000 -0.0000000 1.2804259 14 K 1.3197382 -0.3784577 0.0000000 -0.2149677 1.2141503 -0.0000000 0.0000000 -0.0000000 1.2804259 15 K 0.9835866 0.0208904 0.0000000 0.1843805 1.5503020 -0.0000000 0.0000000 -0.0000000 1.2804259 16 K 1.6086853 0.0000000 0.0000000 0.0000000 1.6086853 -0.0000000 0.0000000 -0.0000000 1.4724779 17 K 1.6086853 0.0000000 0.0000000 0.0000000 1.6086853 -0.0000000 0.0000000 -0.0000000 1.4724779 18 K 1.4975080 0.1123322 0.0000000 0.2758223 1.0363805 -0.0000000 0.0000000 -0.0000000 1.2804259 19 Au -0.4244151 0.4377709 -0.0101957 0.3586729 0.3015022 0.5368280 -0.0216999 0.6653444 0.2850504 20 Au -0.2248474 -0.4738934 0.4700045 -0.5529914 0.1019346 -0.2595842 0.5870551 -0.3138796 0.2850504 21 Au 0.4648932 0.1547694 -0.4598088 0.0756714 -0.5878061 -0.2772437 -0.5653552 -0.3514649 0.2850504 22 Au -0.4244151 -0.4377709 0.0101957 -0.3586729 0.3015022 0.5368280 0.0216999 0.6653444 0.2850504 23 Au -0.2248474 -0.4738934 -0.4700045 -0.5529914 0.1019346 0.2595842 -0.5870551 0.3138796 0.2850504 24 Au -0.4244151 0.4377709 0.0101957 0.3586729 0.3015022 -0.5368280 0.0216999 -0.6653444 0.2850504 25 Au 0.4648932 -0.1547694 -0.4598088 -0.0756714 -0.5878061 0.2772437 -0.5653552 0.3514649 0.2850504 26 Au -0.2248474 0.4738934 0.4700045 0.5529914 0.1019346 0.2595842 0.5870551 0.3138796 0.2850504 27 Au -0.2248474 0.4738934 -0.4700045 0.5529914 0.1019346 -0.2595842 -0.5870551 -0.3138796 0.2850504 28 Au 0.4648932 -0.1547694 0.4598088 -0.0756714 -0.5878061 -0.2772437 0.5653552 -0.3514649 0.2850504 29 Au -0.4244151 -0.4377709 -0.0101957 -0.3586729 0.3015022 -0.5368280 -0.0216999 -0.6653444 0.2850504 30 Au 0.4648932 0.1547694 0.4598088 0.0756714 -0.5878061 0.2772437 0.5653552 0.3514649 0.2850504 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 668 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 748 / 748 (1) 239 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 498 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 204 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1426), data: False |-- (204, 199), data: True |-- (498, 494), data: True |-- (748, 733), data: False |-- (748, 9), data: (748, 24) @ (24, 9) |-- (248, 239), data: True |-- (500, 485), data: False |-- (500, 15), data: (500, 30) @ (30, 15) |-- (250, 235), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 2.142 Solver_block: 200 / 320 - Time: 2.088 Solver_block: 300 / 320 - Time: 2.186 Solver_block: 320 / 320 - Time: 0.507 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.248 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 668 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 748 / 748 (1) 239 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 498 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 204 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1426), data: False |-- (204, 199), data: True |-- (498, 494), data: True |-- (748, 733), data: False |-- (748, 9), data: (748, 24) @ (24, 9) |-- (248, 239), data: True |-- (500, 485), data: False |-- (500, 15), data: (500, 30) @ (30, 15) |-- (250, 235), data: True |-- (250, 235), 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 08:00:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:00:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62c (190) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.587008170596601 0.000000000000000 0.000000000000000 b -4.793504085298300 8.302592622025633 0.000000000000000 c 0.000000000000000 0.000000000000000 9.794853090000000 Atomic positions (fractional): 1 S 0.25626526418131 0.02907191205816 0.75000000000000 32.065 2 S 0.33333333333333 0.66666666666667 0.54940691642399 32.065 3 S 0.33333333333333 0.66666666666667 0.95059308357601 32.065 4 S 0.66666666666667 0.33333333333333 0.04940691642400 32.065 5 S 0.66666666666667 0.33333333333333 0.45059308357601 32.065 6 S 0.02907191205816 0.25626526418131 0.25000000000000 32.065 7 S 0.22719335212315 0.97092808794184 0.25000000000000 32.065 8 S 0.74373473581869 0.77280664787685 0.25000000000000 32.065 9 S 0.97092808794184 0.22719335212315 0.75000000000000 32.065 10 S 0.77280664787685 0.74373473581869 0.75000000000000 32.065 11 K 0.58302572810669 0.93298882644135 0.75000000000000 39.098 12 K 0.06701117355865 0.65003690166534 0.75000000000000 39.098 13 K 0.34996309833466 0.41697427189331 0.75000000000000 39.098 14 K 0.41697427189331 0.34996309833466 0.25000000000000 39.098 15 K 0.65003690166534 0.06701117355865 0.25000000000000 39.098 16 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 17 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 18 K 0.93298882644135 0.58302572810669 0.25000000000000 39.098 19 Au 0.16218028008765 0.44893452282699 0.41462691842789 196.967 20 Au 0.28675424273935 0.83781971991235 0.41462691842789 196.967 21 Au 0.55106547717301 0.71324575726065 0.41462691842789 196.967 22 Au 0.71324575726065 0.55106547717301 0.58537308157211 196.967 23 Au 0.28675424273935 0.83781971991235 0.08537308157211 196.967 24 Au 0.16218028008765 0.44893452282699 0.08537308157211 196.967 25 Au 0.83781971991235 0.28675424273935 0.91462691842789 196.967 26 Au 0.44893452282699 0.16218028008765 0.91462691842789 196.967 27 Au 0.44893452282699 0.16218028008765 0.58537308157211 196.967 28 Au 0.83781971991235 0.28675424273935 0.58537308157211 196.967 29 Au 0.71324575726065 0.55106547717301 0.91462691842789 196.967 30 Au 0.55106547717301 0.71324575726065 0.08537308157211 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.174016341193202 0.000000000000000 0.000000000000000 b -9.587008170596601 16.605185244051267 0.000000000000000 c 0.000000000000000 0.000000000000000 9.794853090000000 Atomic positions (fractional): 1 S 0.12813263209066 0.01453595602908 0.75000000000000 32.065 > 1 2 S 0.62813263209066 0.01453595602908 0.75000000000000 32.065 > 1 3 S 0.12813263209066 0.51453595602908 0.75000000000000 32.065 > 1 4 S 0.62813263209066 0.51453595602908 0.75000000000000 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.54940691642399 32.065 > 5 6 S 0.66666666666667 0.33333333333333 0.54940691642399 32.065 > 5 7 S 0.16666666666667 0.83333333333333 0.54940691642399 32.065 > 5 8 S 0.66666666666667 0.83333333333333 0.54940691642399 32.065 > 5 9 S 0.16666666666667 0.33333333333333 0.95059308357601 32.065 > 9 10 S 0.66666666666667 0.33333333333333 0.95059308357601 32.065 > 9 11 S 0.16666666666667 0.83333333333333 0.95059308357601 32.065 > 9 12 S 0.66666666666667 0.83333333333333 0.95059308357601 32.065 > 9 13 S 0.33333333333333 0.16666666666667 0.04940691642400 32.065 > 13 14 S 0.83333333333333 0.16666666666667 0.04940691642400 32.065 > 13 15 S 0.33333333333333 0.66666666666667 0.04940691642400 32.065 > 13 16 S 0.83333333333333 0.66666666666667 0.04940691642400 32.065 > 13 17 S 0.33333333333333 0.16666666666667 0.45059308357601 32.065 > 17 18 S 0.83333333333333 0.16666666666667 0.45059308357601 32.065 > 17 19 S 0.33333333333333 0.66666666666667 0.45059308357601 32.065 > 17 20 S 0.83333333333333 0.66666666666667 0.45059308357601 32.065 > 17 21 S 0.01453595602908 0.12813263209066 0.25000000000000 32.065 > 21 22 S 0.51453595602908 0.12813263209066 0.25000000000000 32.065 > 21 23 S 0.01453595602908 0.62813263209066 0.25000000000000 32.065 > 21 24 S 0.51453595602908 0.62813263209066 0.25000000000000 32.065 > 21 25 S 0.11359667606157 0.48546404397092 0.25000000000000 32.065 > 25 26 S 0.61359667606157 0.48546404397092 0.25000000000000 32.065 > 25 27 S 0.11359667606157 0.98546404397092 0.25000000000000 32.065 > 25 28 S 0.61359667606157 0.98546404397092 0.25000000000000 32.065 > 25 29 S 0.37186736790934 0.38640332393843 0.25000000000000 32.065 > 29 30 S 0.87186736790934 0.38640332393843 0.25000000000000 32.065 > 29 31 S 0.37186736790934 0.88640332393843 0.25000000000000 32.065 > 29 32 S 0.87186736790934 0.88640332393843 0.25000000000000 32.065 > 29 33 S 0.48546404397092 0.11359667606157 0.75000000000000 32.065 > 33 34 S 0.98546404397092 0.11359667606157 0.75000000000000 32.065 > 33 35 S 0.48546404397092 0.61359667606157 0.75000000000000 32.065 > 33 36 S 0.98546404397092 0.61359667606157 0.75000000000000 32.065 > 33 37 S 0.38640332393843 0.37186736790934 0.75000000000000 32.065 > 37 38 S 0.88640332393843 0.37186736790934 0.75000000000000 32.065 > 37 39 S 0.38640332393843 0.87186736790934 0.75000000000000 32.065 > 37 40 S 0.88640332393843 0.87186736790934 0.75000000000000 32.065 > 37 41 K 0.29151286405334 0.46649441322067 0.75000000000000 39.098 > 41 42 K 0.79151286405334 0.46649441322067 0.75000000000000 39.098 > 41 43 K 0.29151286405334 0.96649441322067 0.75000000000000 39.098 > 41 44 K 0.79151286405334 0.96649441322067 0.75000000000000 39.098 > 41 45 K 0.03350558677933 0.32501845083267 0.75000000000000 39.098 > 45 46 K 0.53350558677933 0.32501845083267 0.75000000000000 39.098 > 45 47 K 0.03350558677933 0.82501845083267 0.75000000000000 39.098 > 45 48 K 0.53350558677933 0.82501845083267 0.75000000000000 39.098 > 45 49 K 0.17498154916733 0.20848713594665 0.75000000000000 39.098 > 49 50 K 0.67498154916733 0.20848713594665 0.75000000000000 39.098 > 49 51 K 0.17498154916733 0.70848713594666 0.75000000000000 39.098 > 49 52 K 0.67498154916733 0.70848713594666 0.75000000000000 39.098 > 49 53 K 0.20848713594665 0.17498154916733 0.25000000000000 39.098 > 53 54 K 0.70848713594666 0.17498154916733 0.25000000000000 39.098 > 53 55 K 0.20848713594665 0.67498154916733 0.25000000000000 39.098 > 53 56 K 0.70848713594666 0.67498154916733 0.25000000000000 39.098 > 53 57 K 0.32501845083267 0.03350558677933 0.25000000000000 39.098 > 57 58 K 0.82501845083267 0.03350558677933 0.25000000000000 39.098 > 57 59 K 0.32501845083267 0.53350558677933 0.25000000000000 39.098 > 57 60 K 0.82501845083267 0.53350558677933 0.25000000000000 39.098 > 57 61 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 61 62 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 61 63 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 61 64 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 61 65 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 65 66 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 65 67 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 65 68 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 65 69 K 0.46649441322067 0.29151286405334 0.25000000000000 39.098 > 69 70 K 0.96649441322067 0.29151286405334 0.25000000000000 39.098 > 69 71 K 0.46649441322067 0.79151286405334 0.25000000000000 39.098 > 69 72 K 0.96649441322067 0.79151286405334 0.25000000000000 39.098 > 69 73 Au 0.08109014004382 0.22446726141350 0.41462691842789 196.967 > 73 74 Au 0.58109014004382 0.22446726141350 0.41462691842789 196.967 > 73 75 Au 0.08109014004382 0.72446726141350 0.41462691842789 196.967 > 73 76 Au 0.58109014004382 0.72446726141350 0.41462691842789 196.967 > 73 77 Au 0.14337712136967 0.41890985995618 0.41462691842789 196.967 > 77 78 Au 0.64337712136967 0.41890985995618 0.41462691842789 196.967 > 77 79 Au 0.14337712136967 0.91890985995618 0.41462691842789 196.967 > 77 80 Au 0.64337712136967 0.91890985995618 0.41462691842789 196.967 > 77 81 Au 0.27553273858650 0.35662287863033 0.41462691842789 196.967 > 81 82 Au 0.77553273858650 0.35662287863033 0.41462691842789 196.967 > 81 83 Au 0.27553273858650 0.85662287863033 0.41462691842789 196.967 > 81 84 Au 0.77553273858650 0.85662287863033 0.41462691842789 196.967 > 81 85 Au 0.35662287863033 0.27553273858650 0.58537308157211 196.967 > 85 86 Au 0.85662287863033 0.27553273858650 0.58537308157211 196.967 > 85 87 Au 0.35662287863033 0.77553273858650 0.58537308157211 196.967 > 85 88 Au 0.85662287863033 0.77553273858650 0.58537308157211 196.967 > 85 89 Au 0.14337712136967 0.41890985995618 0.08537308157211 196.967 > 89 90 Au 0.64337712136967 0.41890985995618 0.08537308157211 196.967 > 89 91 Au 0.14337712136967 0.91890985995618 0.08537308157211 196.967 > 89 92 Au 0.64337712136967 0.91890985995618 0.08537308157211 196.967 > 89 93 Au 0.08109014004382 0.22446726141350 0.08537308157211 196.967 > 93 94 Au 0.58109014004382 0.22446726141350 0.08537308157211 196.967 > 93 95 Au 0.08109014004382 0.72446726141350 0.08537308157211 196.967 > 93 96 Au 0.58109014004382 0.72446726141350 0.08537308157211 196.967 > 93 97 Au 0.41890985995618 0.14337712136967 0.91462691842789 196.967 > 97 98 Au 0.91890985995618 0.14337712136967 0.91462691842789 196.967 > 97 99 Au 0.41890985995618 0.64337712136967 0.91462691842789 196.967 > 97 100 Au 0.91890985995618 0.64337712136967 0.91462691842789 196.967 > 97 101 Au 0.22446726141350 0.08109014004382 0.91462691842789 196.967 > 101 102 Au 0.72446726141350 0.08109014004382 0.91462691842789 196.967 > 101 103 Au 0.22446726141350 0.58109014004382 0.91462691842789 196.967 > 101 104 Au 0.72446726141350 0.58109014004382 0.91462691842789 196.967 > 101 105 Au 0.22446726141350 0.08109014004382 0.58537308157211 196.967 > 105 106 Au 0.72446726141350 0.08109014004382 0.58537308157211 196.967 > 105 107 Au 0.22446726141350 0.58109014004382 0.58537308157211 196.967 > 105 108 Au 0.72446726141350 0.58109014004382 0.58537308157211 196.967 > 105 109 Au 0.41890985995618 0.14337712136967 0.58537308157211 196.967 > 109 110 Au 0.91890985995618 0.14337712136967 0.58537308157211 196.967 > 109 111 Au 0.41890985995618 0.64337712136967 0.58537308157211 196.967 > 109 112 Au 0.91890985995618 0.64337712136967 0.58537308157211 196.967 > 109 113 Au 0.35662287863033 0.27553273858650 0.91462691842789 196.967 > 113 114 Au 0.85662287863033 0.27553273858650 0.91462691842789 196.967 > 113 115 Au 0.35662287863033 0.77553273858650 0.91462691842789 196.967 > 113 116 Au 0.85662287863033 0.77553273858650 0.91462691842789 196.967 > 113 117 Au 0.27553273858650 0.35662287863033 0.08537308157211 196.967 > 117 118 Au 0.77553273858650 0.35662287863033 0.08537308157211 196.967 > 117 119 Au 0.27553273858650 0.85662287863033 0.08537308157211 196.967 > 117 120 Au 0.77553273858650 0.85662287863033 0.08537308157211 196.967 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1167508 0.0000000 0.0000000 0.0000000 5.1167508 0.0000000 0.0000000 0.0000000 6.2124587 -------------------------- Born effective charges -------------------------- 1 S -1.0780151 -0.2437074 0.0000000 -0.2516253 -1.2200339 -0.0000000 0.0000000 -0.0000000 -1.6948602 2 S -0.7968530 -0.1211154 0.0000000 0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 3 S -0.7968530 -0.1211154 0.0000000 0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 4 S -0.7968530 0.1211154 0.0000000 -0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 5 S -0.7968530 0.1211154 0.0000000 -0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 6 S -0.9700438 -0.1892881 0.0000000 -0.1813702 -1.3280051 -0.0000000 0.0000000 -0.0000000 -1.6948602 7 S -1.0780151 0.2437074 0.0000000 0.2516253 -1.2200339 -0.0000000 0.0000000 -0.0000000 -1.6948602 8 S -1.3990146 -0.0662962 0.0000000 -0.0583783 -0.8990344 -0.0000000 0.0000000 -0.0000000 -1.6948602 9 S -1.3990146 0.0662962 0.0000000 0.0583783 -0.8990344 -0.0000000 0.0000000 -0.0000000 -1.6948602 10 S -0.9700438 0.1892881 0.0000000 0.1813702 -1.3280051 -0.0000000 0.0000000 -0.0000000 -1.6948602 11 K 0.9835866 -0.0208904 0.0000000 -0.1843805 1.5503020 -0.0000000 0.0000000 -0.0000000 1.2804259 12 K 1.3197382 0.3784577 0.0000000 0.2149677 1.2141503 -0.0000000 0.0000000 -0.0000000 1.2804259 13 K 1.4975080 -0.1123322 0.0000000 -0.2758223 1.0363805 -0.0000000 0.0000000 -0.0000000 1.2804259 14 K 1.3197382 -0.3784577 0.0000000 -0.2149677 1.2141503 -0.0000000 0.0000000 -0.0000000 1.2804259 15 K 0.9835866 0.0208904 0.0000000 0.1843805 1.5503020 -0.0000000 0.0000000 -0.0000000 1.2804259 16 K 1.6086853 0.0000000 0.0000000 0.0000000 1.6086853 -0.0000000 0.0000000 -0.0000000 1.4724779 17 K 1.6086853 0.0000000 0.0000000 0.0000000 1.6086853 -0.0000000 0.0000000 -0.0000000 1.4724779 18 K 1.4975080 0.1123322 0.0000000 0.2758223 1.0363805 -0.0000000 0.0000000 -0.0000000 1.2804259 19 Au -0.4244151 0.4377709 -0.0101957 0.3586729 0.3015022 0.5368280 -0.0216999 0.6653444 0.2850504 20 Au -0.2248474 -0.4738934 0.4700045 -0.5529914 0.1019346 -0.2595842 0.5870551 -0.3138796 0.2850504 21 Au 0.4648932 0.1547694 -0.4598088 0.0756714 -0.5878061 -0.2772437 -0.5653552 -0.3514649 0.2850504 22 Au -0.4244151 -0.4377709 0.0101957 -0.3586729 0.3015022 0.5368280 0.0216999 0.6653444 0.2850504 23 Au -0.2248474 -0.4738934 -0.4700045 -0.5529914 0.1019346 0.2595842 -0.5870551 0.3138796 0.2850504 24 Au -0.4244151 0.4377709 0.0101957 0.3586729 0.3015022 -0.5368280 0.0216999 -0.6653444 0.2850504 25 Au 0.4648932 -0.1547694 -0.4598088 -0.0756714 -0.5878061 0.2772437 -0.5653552 0.3514649 0.2850504 26 Au -0.2248474 0.4738934 0.4700045 0.5529914 0.1019346 0.2595842 0.5870551 0.3138796 0.2850504 27 Au -0.2248474 0.4738934 -0.4700045 0.5529914 0.1019346 -0.2595842 -0.5870551 -0.3138796 0.2850504 28 Au 0.4648932 -0.1547694 0.4598088 -0.0756714 -0.5878061 -0.2772437 0.5653552 -0.3514649 0.2850504 29 Au -0.4244151 -0.4377709 -0.0101957 -0.3586729 0.3015022 -0.5368280 -0.0216999 -0.6653444 0.2850504 30 Au 0.4648932 0.1547694 0.4598088 0.0756714 -0.5878061 0.2772437 0.5653552 0.3514649 0.2850504 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (xxx) -0.00000006 (xxx) -0.00000006 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000011 (xy) -0.00000011 (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 08:00:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:00:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62c (190) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.587008170596601 0.000000000000000 0.000000000000000 b -4.793504085298300 8.302592622025633 0.000000000000000 c 0.000000000000000 0.000000000000000 9.794853090000000 Atomic positions (fractional): 1 S 0.25626526418131 0.02907191205816 0.75000000000000 32.065 2 S 0.33333333333333 0.66666666666667 0.54940691642399 32.065 3 S 0.33333333333333 0.66666666666667 0.95059308357601 32.065 4 S 0.66666666666667 0.33333333333333 0.04940691642400 32.065 5 S 0.66666666666667 0.33333333333333 0.45059308357601 32.065 6 S 0.02907191205816 0.25626526418131 0.25000000000000 32.065 7 S 0.22719335212315 0.97092808794184 0.25000000000000 32.065 8 S 0.74373473581869 0.77280664787685 0.25000000000000 32.065 9 S 0.97092808794184 0.22719335212315 0.75000000000000 32.065 10 S 0.77280664787685 0.74373473581869 0.75000000000000 32.065 11 K 0.58302572810669 0.93298882644135 0.75000000000000 39.098 12 K 0.06701117355865 0.65003690166534 0.75000000000000 39.098 13 K 0.34996309833466 0.41697427189331 0.75000000000000 39.098 14 K 0.41697427189331 0.34996309833466 0.25000000000000 39.098 15 K 0.65003690166534 0.06701117355865 0.25000000000000 39.098 16 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 17 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 18 K 0.93298882644135 0.58302572810669 0.25000000000000 39.098 19 Au 0.16218028008765 0.44893452282699 0.41462691842789 196.967 20 Au 0.28675424273935 0.83781971991235 0.41462691842789 196.967 21 Au 0.55106547717301 0.71324575726065 0.41462691842789 196.967 22 Au 0.71324575726065 0.55106547717301 0.58537308157211 196.967 23 Au 0.28675424273935 0.83781971991235 0.08537308157211 196.967 24 Au 0.16218028008765 0.44893452282699 0.08537308157211 196.967 25 Au 0.83781971991235 0.28675424273935 0.91462691842789 196.967 26 Au 0.44893452282699 0.16218028008765 0.91462691842789 196.967 27 Au 0.44893452282699 0.16218028008765 0.58537308157211 196.967 28 Au 0.83781971991235 0.28675424273935 0.58537308157211 196.967 29 Au 0.71324575726065 0.55106547717301 0.91462691842789 196.967 30 Au 0.55106547717301 0.71324575726065 0.08537308157211 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.174016341193202 0.000000000000000 0.000000000000000 b -9.587008170596601 16.605185244051267 0.000000000000000 c 0.000000000000000 0.000000000000000 9.794853090000000 Atomic positions (fractional): 1 S 0.12813263209066 0.01453595602908 0.75000000000000 32.065 > 1 2 S 0.62813263209066 0.01453595602908 0.75000000000000 32.065 > 1 3 S 0.12813263209066 0.51453595602908 0.75000000000000 32.065 > 1 4 S 0.62813263209066 0.51453595602908 0.75000000000000 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.54940691642399 32.065 > 5 6 S 0.66666666666667 0.33333333333333 0.54940691642399 32.065 > 5 7 S 0.16666666666667 0.83333333333333 0.54940691642399 32.065 > 5 8 S 0.66666666666667 0.83333333333333 0.54940691642399 32.065 > 5 9 S 0.16666666666667 0.33333333333333 0.95059308357601 32.065 > 9 10 S 0.66666666666667 0.33333333333333 0.95059308357601 32.065 > 9 11 S 0.16666666666667 0.83333333333333 0.95059308357601 32.065 > 9 12 S 0.66666666666667 0.83333333333333 0.95059308357601 32.065 > 9 13 S 0.33333333333333 0.16666666666667 0.04940691642400 32.065 > 13 14 S 0.83333333333333 0.16666666666667 0.04940691642400 32.065 > 13 15 S 0.33333333333333 0.66666666666667 0.04940691642400 32.065 > 13 16 S 0.83333333333333 0.66666666666667 0.04940691642400 32.065 > 13 17 S 0.33333333333333 0.16666666666667 0.45059308357601 32.065 > 17 18 S 0.83333333333333 0.16666666666667 0.45059308357601 32.065 > 17 19 S 0.33333333333333 0.66666666666667 0.45059308357601 32.065 > 17 20 S 0.83333333333333 0.66666666666667 0.45059308357601 32.065 > 17 21 S 0.01453595602908 0.12813263209066 0.25000000000000 32.065 > 21 22 S 0.51453595602908 0.12813263209066 0.25000000000000 32.065 > 21 23 S 0.01453595602908 0.62813263209066 0.25000000000000 32.065 > 21 24 S 0.51453595602908 0.62813263209066 0.25000000000000 32.065 > 21 25 S 0.11359667606157 0.48546404397092 0.25000000000000 32.065 > 25 26 S 0.61359667606157 0.48546404397092 0.25000000000000 32.065 > 25 27 S 0.11359667606157 0.98546404397092 0.25000000000000 32.065 > 25 28 S 0.61359667606157 0.98546404397092 0.25000000000000 32.065 > 25 29 S 0.37186736790934 0.38640332393843 0.25000000000000 32.065 > 29 30 S 0.87186736790934 0.38640332393843 0.25000000000000 32.065 > 29 31 S 0.37186736790934 0.88640332393843 0.25000000000000 32.065 > 29 32 S 0.87186736790934 0.88640332393843 0.25000000000000 32.065 > 29 33 S 0.48546404397092 0.11359667606157 0.75000000000000 32.065 > 33 34 S 0.98546404397092 0.11359667606157 0.75000000000000 32.065 > 33 35 S 0.48546404397092 0.61359667606157 0.75000000000000 32.065 > 33 36 S 0.98546404397092 0.61359667606157 0.75000000000000 32.065 > 33 37 S 0.38640332393843 0.37186736790934 0.75000000000000 32.065 > 37 38 S 0.88640332393843 0.37186736790934 0.75000000000000 32.065 > 37 39 S 0.38640332393843 0.87186736790934 0.75000000000000 32.065 > 37 40 S 0.88640332393843 0.87186736790934 0.75000000000000 32.065 > 37 41 K 0.29151286405334 0.46649441322067 0.75000000000000 39.098 > 41 42 K 0.79151286405334 0.46649441322067 0.75000000000000 39.098 > 41 43 K 0.29151286405334 0.96649441322067 0.75000000000000 39.098 > 41 44 K 0.79151286405334 0.96649441322067 0.75000000000000 39.098 > 41 45 K 0.03350558677933 0.32501845083267 0.75000000000000 39.098 > 45 46 K 0.53350558677933 0.32501845083267 0.75000000000000 39.098 > 45 47 K 0.03350558677933 0.82501845083267 0.75000000000000 39.098 > 45 48 K 0.53350558677933 0.82501845083267 0.75000000000000 39.098 > 45 49 K 0.17498154916733 0.20848713594665 0.75000000000000 39.098 > 49 50 K 0.67498154916733 0.20848713594665 0.75000000000000 39.098 > 49 51 K 0.17498154916733 0.70848713594666 0.75000000000000 39.098 > 49 52 K 0.67498154916733 0.70848713594666 0.75000000000000 39.098 > 49 53 K 0.20848713594665 0.17498154916733 0.25000000000000 39.098 > 53 54 K 0.70848713594666 0.17498154916733 0.25000000000000 39.098 > 53 55 K 0.20848713594665 0.67498154916733 0.25000000000000 39.098 > 53 56 K 0.70848713594666 0.67498154916733 0.25000000000000 39.098 > 53 57 K 0.32501845083267 0.03350558677933 0.25000000000000 39.098 > 57 58 K 0.82501845083267 0.03350558677933 0.25000000000000 39.098 > 57 59 K 0.32501845083267 0.53350558677933 0.25000000000000 39.098 > 57 60 K 0.82501845083267 0.53350558677933 0.25000000000000 39.098 > 57 61 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 61 62 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 61 63 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 61 64 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 61 65 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 65 66 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 65 67 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 65 68 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 65 69 K 0.46649441322067 0.29151286405334 0.25000000000000 39.098 > 69 70 K 0.96649441322067 0.29151286405334 0.25000000000000 39.098 > 69 71 K 0.46649441322067 0.79151286405334 0.25000000000000 39.098 > 69 72 K 0.96649441322067 0.79151286405334 0.25000000000000 39.098 > 69 73 Au 0.08109014004382 0.22446726141350 0.41462691842789 196.967 > 73 74 Au 0.58109014004382 0.22446726141350 0.41462691842789 196.967 > 73 75 Au 0.08109014004382 0.72446726141350 0.41462691842789 196.967 > 73 76 Au 0.58109014004382 0.72446726141350 0.41462691842789 196.967 > 73 77 Au 0.14337712136967 0.41890985995618 0.41462691842789 196.967 > 77 78 Au 0.64337712136967 0.41890985995618 0.41462691842789 196.967 > 77 79 Au 0.14337712136967 0.91890985995618 0.41462691842789 196.967 > 77 80 Au 0.64337712136967 0.91890985995618 0.41462691842789 196.967 > 77 81 Au 0.27553273858650 0.35662287863033 0.41462691842789 196.967 > 81 82 Au 0.77553273858650 0.35662287863033 0.41462691842789 196.967 > 81 83 Au 0.27553273858650 0.85662287863033 0.41462691842789 196.967 > 81 84 Au 0.77553273858650 0.85662287863033 0.41462691842789 196.967 > 81 85 Au 0.35662287863033 0.27553273858650 0.58537308157211 196.967 > 85 86 Au 0.85662287863033 0.27553273858650 0.58537308157211 196.967 > 85 87 Au 0.35662287863033 0.77553273858650 0.58537308157211 196.967 > 85 88 Au 0.85662287863033 0.77553273858650 0.58537308157211 196.967 > 85 89 Au 0.14337712136967 0.41890985995618 0.08537308157211 196.967 > 89 90 Au 0.64337712136967 0.41890985995618 0.08537308157211 196.967 > 89 91 Au 0.14337712136967 0.91890985995618 0.08537308157211 196.967 > 89 92 Au 0.64337712136967 0.91890985995618 0.08537308157211 196.967 > 89 93 Au 0.08109014004382 0.22446726141350 0.08537308157211 196.967 > 93 94 Au 0.58109014004382 0.22446726141350 0.08537308157211 196.967 > 93 95 Au 0.08109014004382 0.72446726141350 0.08537308157211 196.967 > 93 96 Au 0.58109014004382 0.72446726141350 0.08537308157211 196.967 > 93 97 Au 0.41890985995618 0.14337712136967 0.91462691842789 196.967 > 97 98 Au 0.91890985995618 0.14337712136967 0.91462691842789 196.967 > 97 99 Au 0.41890985995618 0.64337712136967 0.91462691842789 196.967 > 97 100 Au 0.91890985995618 0.64337712136967 0.91462691842789 196.967 > 97 101 Au 0.22446726141350 0.08109014004382 0.91462691842789 196.967 > 101 102 Au 0.72446726141350 0.08109014004382 0.91462691842789 196.967 > 101 103 Au 0.22446726141350 0.58109014004382 0.91462691842789 196.967 > 101 104 Au 0.72446726141350 0.58109014004382 0.91462691842789 196.967 > 101 105 Au 0.22446726141350 0.08109014004382 0.58537308157211 196.967 > 105 106 Au 0.72446726141350 0.08109014004382 0.58537308157211 196.967 > 105 107 Au 0.22446726141350 0.58109014004382 0.58537308157211 196.967 > 105 108 Au 0.72446726141350 0.58109014004382 0.58537308157211 196.967 > 105 109 Au 0.41890985995618 0.14337712136967 0.58537308157211 196.967 > 109 110 Au 0.91890985995618 0.14337712136967 0.58537308157211 196.967 > 109 111 Au 0.41890985995618 0.64337712136967 0.58537308157211 196.967 > 109 112 Au 0.91890985995618 0.64337712136967 0.58537308157211 196.967 > 109 113 Au 0.35662287863033 0.27553273858650 0.91462691842789 196.967 > 113 114 Au 0.85662287863033 0.27553273858650 0.91462691842789 196.967 > 113 115 Au 0.35662287863033 0.77553273858650 0.91462691842789 196.967 > 113 116 Au 0.85662287863033 0.77553273858650 0.91462691842789 196.967 > 113 117 Au 0.27553273858650 0.35662287863033 0.08537308157211 196.967 > 117 118 Au 0.77553273858650 0.35662287863033 0.08537308157211 196.967 > 117 119 Au 0.27553273858650 0.85662287863033 0.08537308157211 196.967 > 117 120 Au 0.77553273858650 0.85662287863033 0.08537308157211 196.967 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1167508 0.0000000 0.0000000 0.0000000 5.1167508 0.0000000 0.0000000 0.0000000 6.2124587 -------------------------- Born effective charges -------------------------- 1 S -1.0780151 -0.2437074 0.0000000 -0.2516253 -1.2200339 -0.0000000 0.0000000 -0.0000000 -1.6948602 2 S -0.7968530 -0.1211154 0.0000000 0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 3 S -0.7968530 -0.1211154 0.0000000 0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 4 S -0.7968530 0.1211154 0.0000000 -0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 5 S -0.7968530 0.1211154 0.0000000 -0.1211154 -0.7968530 -0.0000000 0.0000000 -0.0000000 -0.9697388 6 S -0.9700438 -0.1892881 0.0000000 -0.1813702 -1.3280051 -0.0000000 0.0000000 -0.0000000 -1.6948602 7 S -1.0780151 0.2437074 0.0000000 0.2516253 -1.2200339 -0.0000000 0.0000000 -0.0000000 -1.6948602 8 S -1.3990146 -0.0662962 0.0000000 -0.0583783 -0.8990344 -0.0000000 0.0000000 -0.0000000 -1.6948602 9 S -1.3990146 0.0662962 0.0000000 0.0583783 -0.8990344 -0.0000000 0.0000000 -0.0000000 -1.6948602 10 S -0.9700438 0.1892881 0.0000000 0.1813702 -1.3280051 -0.0000000 0.0000000 -0.0000000 -1.6948602 11 K 0.9835866 -0.0208904 0.0000000 -0.1843805 1.5503020 -0.0000000 0.0000000 -0.0000000 1.2804259 12 K 1.3197382 0.3784577 0.0000000 0.2149677 1.2141503 -0.0000000 0.0000000 -0.0000000 1.2804259 13 K 1.4975080 -0.1123322 0.0000000 -0.2758223 1.0363805 -0.0000000 0.0000000 -0.0000000 1.2804259 14 K 1.3197382 -0.3784577 0.0000000 -0.2149677 1.2141503 -0.0000000 0.0000000 -0.0000000 1.2804259 15 K 0.9835866 0.0208904 0.0000000 0.1843805 1.5503020 -0.0000000 0.0000000 -0.0000000 1.2804259 16 K 1.6086853 0.0000000 0.0000000 0.0000000 1.6086853 -0.0000000 0.0000000 -0.0000000 1.4724779 17 K 1.6086853 0.0000000 0.0000000 0.0000000 1.6086853 -0.0000000 0.0000000 -0.0000000 1.4724779 18 K 1.4975080 0.1123322 0.0000000 0.2758223 1.0363805 -0.0000000 0.0000000 -0.0000000 1.2804259 19 Au -0.4244151 0.4377709 -0.0101957 0.3586729 0.3015022 0.5368280 -0.0216999 0.6653444 0.2850504 20 Au -0.2248474 -0.4738934 0.4700045 -0.5529914 0.1019346 -0.2595842 0.5870551 -0.3138796 0.2850504 21 Au 0.4648932 0.1547694 -0.4598088 0.0756714 -0.5878061 -0.2772437 -0.5653552 -0.3514649 0.2850504 22 Au -0.4244151 -0.4377709 0.0101957 -0.3586729 0.3015022 0.5368280 0.0216999 0.6653444 0.2850504 23 Au -0.2248474 -0.4738934 -0.4700045 -0.5529914 0.1019346 0.2595842 -0.5870551 0.3138796 0.2850504 24 Au -0.4244151 0.4377709 0.0101957 0.3586729 0.3015022 -0.5368280 0.0216999 -0.6653444 0.2850504 25 Au 0.4648932 -0.1547694 -0.4598088 -0.0756714 -0.5878061 0.2772437 -0.5653552 0.3514649 0.2850504 26 Au -0.2248474 0.4738934 0.4700045 0.5529914 0.1019346 0.2595842 0.5870551 0.3138796 0.2850504 27 Au -0.2248474 0.4738934 -0.4700045 0.5529914 0.1019346 -0.2595842 -0.5870551 -0.3138796 0.2850504 28 Au 0.4648932 -0.1547694 0.4598088 -0.0756714 -0.5878061 -0.2772437 0.5653552 -0.3514649 0.2850504 29 Au -0.4244151 -0.4377709 -0.0101957 -0.3586729 0.3015022 -0.5368280 -0.0216999 -0.6653444 0.2850504 30 Au 0.4648932 0.1547694 0.4598088 0.0756714 -0.5878061 0.2772437 0.5653552 0.3514649 0.2850504 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (xxx) -0.00000006 (xxx) -0.00000006 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 315, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/21) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 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 0.571 ( 0.000 -0.000 0.000) 0.000 0.571 ( 0.000 0.000 0.000) 0.000 0.858 ( -0.000 -0.000 0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 0.900 ( -0.000 0.000 0.000) 0.000 0.900 ( -0.000 -0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.267 ( -0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.292 ( -0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 -0.000 0.000) 0.000 1.383 ( 0.000 -0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.400 ( -0.000 0.000 0.000) 0.000 1.512 ( 0.000 -0.000 0.000) 0.000 1.512 ( 0.000 -0.000 0.000) 0.000 1.526 ( 0.000 -0.000 0.000) 0.000 1.601 ( 0.000 -0.000 0.000) 0.000 1.626 ( 0.000 -0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.915 ( -0.000 -0.000 0.000) 0.000 1.915 ( -0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.054 ( -0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.124 ( -0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.145 ( -0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.216 ( -0.000 0.000 0.000) 0.000 2.266 ( -0.000 0.000 0.000) 0.000 2.266 ( -0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.437 ( -0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.807 ( -0.000 0.000 0.000) 0.000 2.807 ( -0.000 -0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.967 ( -0.000 -0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 2.989 ( -0.000 -0.000 0.000) 0.000 2.989 ( 0.000 -0.000 0.000) 0.000 3.015 ( -0.000 0.000 0.000) 0.000 3.137 ( 0.000 -0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 -0.000 0.000) 0.000 3.810 ( -0.000 0.000 0.000) 0.000 3.810 ( -0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 -0.000 0.000) 0.000 4.361 ( -0.000 -0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 -0.000 0.000) 0.000 9.401 ( -0.000 0.000 0.000) 0.000 9.401 ( 0.000 0.000 0.000) 0.000 9.528 ( -0.000 0.000 0.000) 0.000 9.528 ( -0.000 -0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 9.570 ( 0.000 -0.000 0.000) 0.000 9.570 ( 0.000 0.000 0.000) 0.000 9.586 ( -0.000 0.000 0.000) 0.000 9.586 ( 0.000 0.000 0.000) 0.000 9.625 ( 0.000 0.000 0.000) 0.000 9.625 ( 0.000 0.000 0.000) 0.000 9.669 ( -0.000 0.000 0.000) 0.000 9.669 ( -0.000 0.000 0.000) 0.000 9.696 ( 0.000 -0.000 0.000) 0.000 9.880 ( -0.000 0.000 0.000) 0.000 9.925 ( 0.000 0.000 0.000) 0.000 9.933 ( 0.000 0.000 0.000) 0.000 10.014 ( -0.000 0.000 0.000) 0.000 10.383 ( 0.000 -0.000 0.000) 0.000 10.383 ( -0.000 0.000 0.000) 0.000 10.407 ( -0.000 0.000 0.000) 0.000 10.407 ( 0.000 0.000 0.000) 0.000 10.753 ( 0.000 -0.000 0.000) 0.000 10.787 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/21) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 9.019 5.207 0.000) 10.414 0.249 ( 10.374 5.989 0.000) 11.979 0.441 ( 18.105 10.453 0.000) 20.905 0.549 ( -1.575 -0.909 0.000) 1.819 0.588 ( 1.791 1.034 0.000) 2.068 0.841 ( -1.860 -1.074 0.000) 2.147 0.864 ( 0.532 0.307 0.000) 0.614 0.908 ( 0.185 0.107 0.000) 0.214 0.912 ( 0.712 0.411 0.000) 0.822 1.092 ( -3.510 -2.027 0.000) 4.054 1.187 ( -4.788 -2.764 0.000) 5.528 1.225 ( -2.414 -1.394 0.000) 2.787 1.293 ( 0.130 0.075 0.000) 0.150 1.299 ( 0.495 0.286 0.000) 0.571 1.306 ( -1.738 -1.003 0.000) 2.006 1.347 ( -2.654 -1.533 0.000) 3.065 1.392 ( -0.656 -0.379 0.000) 0.758 1.395 ( -0.409 -0.236 0.000) 0.473 1.483 ( -2.833 -1.636 0.000) 3.271 1.534 ( 0.917 0.529 0.000) 1.059 1.566 ( -3.413 -1.971 0.000) 3.941 1.586 ( 3.089 1.784 0.000) 3.567 1.608 ( 0.564 0.325 0.000) 0.651 1.711 ( -0.690 -0.398 0.000) 0.797 1.776 ( 0.197 0.114 0.000) 0.227 1.778 ( 0.410 0.237 0.000) 0.473 1.904 ( -0.909 -0.525 0.000) 1.050 1.917 ( 0.108 0.062 0.000) 0.125 2.033 ( 0.120 0.069 0.000) 0.139 2.061 ( 0.300 0.173 0.000) 0.347 2.069 ( 0.485 0.280 0.000) 0.560 2.085 ( 1.255 0.724 0.000) 1.449 2.143 ( 1.205 0.696 0.000) 1.392 2.148 ( 0.248 0.143 0.000) 0.286 2.159 ( 2.566 1.481 0.000) 2.963 2.182 ( -0.779 -0.450 0.000) 0.900 2.215 ( -0.082 -0.048 0.000) 0.095 2.233 ( 0.855 0.494 0.000) 0.987 2.272 ( 0.736 0.425 0.000) 0.850 2.297 ( -0.435 -0.251 0.000) 0.502 2.422 ( -2.397 -1.384 0.000) 2.767 2.438 ( -0.523 -0.302 0.000) 0.604 2.805 ( 1.836 1.060 0.000) 2.120 2.811 ( 0.275 0.159 0.000) 0.317 2.813 ( 0.525 0.303 0.000) 0.607 2.829 ( -5.518 -3.186 0.000) 6.371 2.914 ( -1.601 -0.924 0.000) 1.849 2.977 ( -0.868 -0.501 0.000) 1.002 3.002 ( -0.802 -0.463 0.000) 0.926 3.024 ( 2.178 1.258 0.000) 2.515 3.098 ( 0.007 0.004 0.000) 0.008 3.139 ( -0.266 -0.153 0.000) 0.307 3.172 ( 4.503 2.600 0.000) 5.199 3.220 ( -0.002 -0.001 0.000) 0.003 3.750 ( -3.977 -2.296 0.000) 4.592 3.797 ( -1.456 -0.840 0.000) 1.681 3.829 ( -4.437 -2.561 0.000) 5.123 3.935 ( 0.354 0.204 0.000) 0.408 4.045 ( 2.599 1.500 0.000) 3.001 4.122 ( 5.586 3.225 0.000) 6.451 4.352 ( -0.895 -0.517 0.000) 1.033 4.374 ( 0.492 0.284 0.000) 0.568 4.412 ( 0.346 0.200 0.000) 0.399 4.443 ( 1.869 1.079 0.000) 2.158 4.478 ( -1.158 -0.668 0.000) 1.337 4.653 ( -1.419 -0.819 0.000) 1.638 9.406 ( 0.336 0.194 0.000) 0.388 9.406 ( 0.447 0.258 0.000) 0.516 9.500 ( -1.269 -0.733 0.000) 1.466 9.525 ( -0.217 -0.125 0.000) 0.250 9.552 ( 0.877 0.507 0.000) 1.013 9.572 ( 0.159 0.092 0.000) 0.184 9.574 ( 0.326 0.188 0.000) 0.376 9.586 ( -0.016 -0.009 0.000) 0.018 9.621 ( -0.292 -0.169 0.000) 0.337 9.625 ( 0.009 0.005 0.000) 0.010 9.629 ( 0.351 0.203 0.000) 0.406 9.665 ( -0.302 -0.174 0.000) 0.349 9.670 ( 0.114 0.066 0.000) 0.131 9.701 ( 0.406 0.234 0.000) 0.469 9.873 ( -0.556 -0.321 0.000) 0.643 9.908 ( -1.273 -0.735 0.000) 1.470 9.934 ( 0.087 0.050 0.000) 0.101 10.003 ( -0.903 -0.521 0.000) 1.043 10.392 ( 0.144 0.083 0.000) 0.167 10.399 ( 0.842 0.486 0.000) 0.973 10.410 ( 0.515 0.297 0.000) 0.594 10.532 ( 0.321 0.185 0.000) 0.370 10.753 ( -0.056 -0.032 0.000) 0.065 10.781 ( -0.462 -0.267 0.000) 0.534 ======================= Grid point 2 (3/21) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 9.194 5.308 0.000) 10.617 0.447 ( 4.146 2.394 0.000) 4.787 0.540 ( 3.493 2.017 0.000) 4.033 0.665 ( 4.669 2.696 0.000) 5.392 0.768 ( -3.482 -2.010 0.000) 4.020 0.813 ( 11.687 6.748 0.000) 13.495 0.879 ( 0.720 0.416 0.000) 0.832 0.883 ( -2.684 -1.549 0.000) 3.099 0.907 ( -2.185 -1.261 0.000) 2.523 1.001 ( -2.972 -1.716 0.000) 3.431 1.111 ( -1.089 -0.629 0.000) 1.257 1.178 ( -1.651 -0.953 0.000) 1.906 1.249 ( -1.986 -1.147 0.000) 2.294 1.293 ( -1.691 -0.976 0.000) 1.952 1.301 ( 0.558 0.322 0.000) 0.644 1.311 ( 0.442 0.255 0.000) 0.510 1.372 ( -0.951 -0.549 0.000) 1.098 1.375 ( -5.447 -3.145 0.000) 6.290 1.383 ( -0.537 -0.310 0.000) 0.620 1.478 ( -2.842 -1.641 0.000) 3.282 1.543 ( -1.894 -1.093 0.000) 2.187 1.625 ( 0.817 0.472 0.000) 0.944 1.646 ( 2.065 1.192 0.000) 2.384 1.692 ( -0.876 -0.506 0.000) 1.011 1.780 ( 0.117 0.068 0.000) 0.135 1.791 ( 0.629 0.363 0.000) 0.726 1.880 ( -1.005 -0.580 0.000) 1.160 1.920 ( 0.135 0.078 0.000) 0.155 2.020 ( -1.209 -0.698 0.000) 1.397 2.063 ( 0.174 0.101 0.000) 0.201 2.079 ( 0.280 0.161 0.000) 0.323 2.119 ( 1.274 0.736 0.000) 1.471 2.155 ( 0.256 0.148 0.000) 0.296 2.171 ( -0.020 -0.011 0.000) 0.023 2.175 ( 1.340 0.774 0.000) 1.547 2.207 ( 1.026 0.593 0.000) 1.185 2.210 ( -0.423 -0.244 0.000) 0.489 2.250 ( 0.698 0.403 0.000) 0.806 2.284 ( -0.629 -0.363 0.000) 0.726 2.316 ( 3.027 1.747 0.000) 3.495 2.383 ( -0.618 -0.357 0.000) 0.713 2.426 ( -0.739 -0.426 0.000) 0.853 2.712 ( -3.330 -1.922 0.000) 3.845 2.816 ( 0.196 0.113 0.000) 0.226 2.829 ( 0.777 0.449 0.000) 0.897 2.853 ( 0.855 0.494 0.000) 0.987 2.880 ( -1.255 -0.725 0.000) 1.450 2.958 ( -0.704 -0.407 0.000) 0.813 2.976 ( -1.079 -0.623 0.000) 1.246 3.069 ( -1.498 -0.865 0.000) 1.730 3.074 ( 1.873 1.082 0.000) 2.163 3.142 ( 0.411 0.237 0.000) 0.474 3.215 ( -0.418 -0.242 0.000) 0.483 3.264 ( 2.693 1.555 0.000) 3.110 3.684 ( -1.690 -0.976 0.000) 1.951 3.727 ( -2.668 -1.540 0.000) 3.080 3.786 ( -0.748 -0.432 0.000) 0.864 3.914 ( -1.493 -0.862 0.000) 1.724 4.100 ( 1.629 0.940 0.000) 1.881 4.232 ( 3.582 2.068 0.000) 4.136 4.345 ( 0.214 0.123 0.000) 0.247 4.390 ( 0.792 0.457 0.000) 0.914 4.419 ( 0.068 0.039 0.000) 0.078 4.446 ( -1.123 -0.648 0.000) 1.297 4.481 ( 1.106 0.639 0.000) 1.277 4.616 ( -1.519 -0.877 0.000) 1.754 9.414 ( 0.350 0.202 0.000) 0.404 9.421 ( 0.813 0.470 0.000) 0.939 9.471 ( -1.228 -0.709 0.000) 1.418 9.519 ( -0.226 -0.130 0.000) 0.260 9.570 ( 0.603 0.348 0.000) 0.696 9.576 ( 0.189 0.109 0.000) 0.219 9.581 ( 0.170 0.098 0.000) 0.196 9.587 ( 0.233 0.134 0.000) 0.268 9.612 ( -0.422 -0.244 0.000) 0.488 9.623 ( -0.204 -0.118 0.000) 0.236 9.639 ( 0.450 0.260 0.000) 0.519 9.657 ( -0.358 -0.207 0.000) 0.414 9.674 ( 0.137 0.079 0.000) 0.158 9.712 ( 0.486 0.280 0.000) 0.561 9.860 ( -0.462 -0.266 0.000) 0.533 9.877 ( -1.202 -0.694 0.000) 1.388 9.938 ( 0.280 0.162 0.000) 0.323 9.978 ( -1.163 -0.671 0.000) 1.343 10.395 ( 0.151 0.087 0.000) 0.175 10.406 ( 0.040 0.023 0.000) 0.046 10.437 ( 1.234 0.712 0.000) 1.425 10.540 ( 0.282 0.163 0.000) 0.325 10.751 ( -0.087 -0.050 0.000) 0.100 10.769 ( -0.487 -0.281 0.000) 0.562 ======================= Grid point 3 (4/21) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.000 0.000 0.000) 0.000 0.592 ( 0.000 0.000 0.000) 0.000 0.649 ( 0.000 0.000 0.000) 0.000 0.650 ( 0.000 0.000 0.000) 0.000 0.765 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.830 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.287 ( -0.000 -0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.314 ( -0.317 -0.183 0.000) 0.366 1.314 ( 0.317 0.183 0.000) 0.366 1.358 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.067 ( -0.000 -0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.266 ( -0.000 -0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.372 ( -0.000 -0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.405 ( -0.000 -0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 9.419 ( 0.000 0.000 0.000) 0.000 9.440 ( -0.000 -0.000 0.000) 0.000 9.447 ( 0.000 0.000 0.000) 0.000 9.517 ( 0.000 0.000 0.000) 0.000 9.578 ( 0.000 0.000 0.000) 0.000 9.580 ( 0.000 0.000 0.000) 0.000 9.580 ( -0.000 -0.000 0.000) 0.000 9.593 ( 0.000 0.000 0.000) 0.000 9.605 ( 0.000 0.000 0.000) 0.000 9.620 ( 0.000 0.000 0.000) 0.000 9.647 ( -0.000 -0.000 0.000) 0.000 9.650 ( 0.000 0.000 0.000) 0.000 9.676 ( 0.000 0.000 0.000) 0.000 9.719 ( 0.000 0.000 0.000) 0.000 9.856 ( -0.000 -0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 9.945 ( 0.000 0.000 0.000) 0.000 9.959 ( 0.000 0.000 0.000) 0.000 10.398 ( 0.000 0.000 0.000) 0.000 10.405 ( 0.000 0.000 0.000) 0.000 10.453 ( 0.000 0.000 0.000) 0.000 10.543 ( 0.000 0.000 0.000) 0.000 10.749 ( 0.000 0.000 0.000) 0.000 10.763 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/21) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 5.354 9.274 0.000) 10.708 0.417 ( 5.277 9.140 0.000) 10.554 0.545 ( 0.243 0.421 0.000) 0.486 0.619 ( 1.701 2.946 0.000) 3.402 0.727 ( 8.589 14.876 0.000) 17.178 0.803 ( -1.536 -2.660 0.000) 3.071 0.869 ( 0.006 0.011 0.000) 0.012 0.890 ( -1.429 -2.475 0.000) 2.858 0.927 ( 0.433 0.750 0.000) 0.866 1.019 ( -2.754 -4.769 0.000) 5.507 1.129 ( -0.968 -1.677 0.000) 1.936 1.190 ( -0.962 -1.666 0.000) 1.924 1.264 ( -1.617 -2.800 0.000) 3.233 1.288 ( -1.992 -3.450 0.000) 3.984 1.297 ( 0.258 0.448 0.000) 0.517 1.309 ( 0.375 0.650 0.000) 0.750 1.379 ( -0.512 -0.888 0.000) 1.025 1.384 ( -0.465 -0.805 0.000) 0.929 1.442 ( -1.728 -2.992 0.000) 3.455 1.464 ( -3.038 -5.263 0.000) 6.077 1.563 ( 0.074 0.128 0.000) 0.148 1.620 ( 0.485 0.840 0.000) 0.970 1.621 ( 0.559 0.968 0.000) 1.118 1.697 ( -0.538 -0.932 0.000) 1.076 1.779 ( 0.070 0.122 0.000) 0.141 1.788 ( 0.425 0.736 0.000) 0.850 1.884 ( -0.750 -1.298 0.000) 1.499 1.921 ( 0.200 0.347 0.000) 0.401 2.034 ( 0.059 0.103 0.000) 0.119 2.060 ( -0.509 -0.882 0.000) 1.018 2.078 ( 0.413 0.715 0.000) 0.826 2.109 ( 0.858 1.487 0.000) 1.717 2.154 ( 0.249 0.431 0.000) 0.498 2.165 ( 0.746 1.292 0.000) 1.492 2.172 ( -0.190 -0.330 0.000) 0.381 2.193 ( 0.576 0.997 0.000) 1.151 2.209 ( -0.302 -0.523 0.000) 0.604 2.248 ( 0.466 0.808 0.000) 0.932 2.288 ( -0.315 -0.545 0.000) 0.630 2.299 ( 1.661 2.877 0.000) 3.322 2.396 ( -0.349 -0.605 0.000) 0.699 2.428 ( -0.292 -0.507 0.000) 0.585 2.743 ( -2.121 -3.674 0.000) 4.243 2.819 ( 0.261 0.452 0.000) 0.522 2.820 ( 0.327 0.567 0.000) 0.654 2.839 ( 0.445 0.771 0.000) 0.891 2.888 ( -0.837 -1.450 0.000) 1.674 2.960 ( -0.582 -1.008 0.000) 1.164 2.986 ( -0.573 -0.993 0.000) 1.146 3.065 ( 1.433 2.483 0.000) 2.867 3.083 ( -0.833 -1.442 0.000) 1.665 3.136 ( 0.121 0.210 0.000) 0.243 3.216 ( -0.293 -0.507 0.000) 0.585 3.245 ( 2.090 3.619 0.000) 4.179 3.702 ( -1.082 -1.873 0.000) 2.163 3.739 ( -1.702 -2.948 0.000) 3.404 3.802 ( -0.724 -1.254 0.000) 1.448 3.907 ( -1.391 -2.410 0.000) 2.782 4.104 ( 1.570 2.719 0.000) 3.140 4.183 ( 1.492 2.584 0.000) 2.984 4.354 ( 0.168 0.291 0.000) 0.336 4.382 ( 0.780 1.352 0.000) 1.561 4.423 ( 0.168 0.292 0.000) 0.337 4.462 ( -0.327 -0.567 0.000) 0.655 4.471 ( 0.828 1.434 0.000) 1.656 4.622 ( -1.180 -2.043 0.000) 2.359 9.414 ( 0.297 0.515 0.000) 0.595 9.415 ( 0.345 0.597 0.000) 0.690 9.479 ( -0.713 -1.234 0.000) 1.425 9.521 ( -0.155 -0.269 0.000) 0.310 9.566 ( 0.431 0.746 0.000) 0.861 9.576 ( 0.173 0.300 0.000) 0.347 9.578 ( 0.129 0.224 0.000) 0.259 9.586 ( 0.075 0.130 0.000) 0.150 9.614 ( -0.265 -0.459 0.000) 0.530 9.623 ( -0.186 -0.322 0.000) 0.372 9.637 ( 0.303 0.525 0.000) 0.607 9.661 ( -0.141 -0.244 0.000) 0.282 9.672 ( 0.049 0.085 0.000) 0.098 9.709 ( 0.304 0.527 0.000) 0.609 9.863 ( -0.332 -0.575 0.000) 0.664 9.885 ( -0.784 -1.358 0.000) 1.568 9.937 ( 0.109 0.188 0.000) 0.217 9.985 ( -0.684 -1.184 0.000) 1.368 10.396 ( 0.077 0.133 0.000) 0.154 10.401 ( -0.030 -0.052 0.000) 0.060 10.430 ( 0.844 1.462 0.000) 1.688 10.539 ( 0.234 0.406 0.000) 0.468 10.751 ( -0.043 -0.074 0.000) 0.086 10.772 ( -0.325 -0.562 0.000) 0.649 ======================= Grid point 9 (6/21) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -2.646 5.430 0.000) 6.040 0.545 ( 6.236 7.087 0.000) 9.440 0.618 ( 6.164 3.794 0.000) 7.238 0.718 ( 4.671 3.441 0.000) 5.802 0.719 ( -5.491 -2.325 0.000) 5.963 0.801 ( -3.294 -5.802 0.000) 6.672 0.864 ( 0.963 -2.103 0.000) 2.313 0.893 ( -4.900 -1.399 0.000) 5.096 0.955 ( 1.242 -1.971 0.000) 2.330 0.955 ( 3.730 4.959 0.000) 6.206 1.135 ( 0.086 3.037 0.000) 3.038 1.165 ( -1.068 -0.248 0.000) 1.096 1.230 ( 0.052 -1.014 0.000) 1.016 1.254 ( 2.301 -0.741 0.000) 2.417 1.312 ( 0.543 0.915 0.000) 1.064 1.321 ( -0.052 0.720 0.000) 0.722 1.332 ( -5.083 -2.031 0.000) 5.474 1.358 ( -0.612 -0.796 0.000) 1.004 1.368 ( -0.014 -1.144 0.000) 1.144 1.407 ( 0.224 -4.389 0.000) 4.394 1.530 ( -2.991 -0.092 0.000) 2.992 1.631 ( 1.997 -2.794 0.000) 3.434 1.638 ( 0.446 0.849 0.000) 0.958 1.678 ( -0.453 -0.902 0.000) 1.009 1.781 ( 0.048 -0.016 0.000) 0.051 1.805 ( 0.273 1.010 0.000) 1.046 1.859 ( -0.317 -1.368 0.000) 1.404 1.928 ( -0.077 0.529 0.000) 0.535 2.023 ( -1.491 0.989 0.000) 1.789 2.055 ( 0.851 -0.722 0.000) 1.116 2.085 ( -0.166 0.295 0.000) 0.338 2.141 ( 0.831 1.221 0.000) 1.477 2.161 ( -0.092 0.463 0.000) 0.472 2.173 ( 0.354 0.121 0.000) 0.374 2.184 ( 0.480 -0.353 0.000) 0.596 2.191 ( 0.300 -1.535 0.000) 1.564 2.196 ( -0.187 -0.932 0.000) 0.950 2.263 ( 0.432 0.643 0.000) 0.774 2.276 ( -0.528 -0.325 0.000) 0.620 2.372 ( 1.795 3.350 0.000) 3.801 2.400 ( -0.613 1.588 0.000) 1.702 2.416 ( -0.489 -0.297 0.000) 0.572 2.697 ( -1.476 0.776 0.000) 1.668 2.824 ( -0.205 0.594 0.000) 0.629 2.825 ( 0.356 -3.336 0.000) 3.354 2.836 ( 0.788 0.272 0.000) 0.834 2.861 ( -0.635 -1.087 0.000) 1.259 2.945 ( -0.102 -0.669 0.000) 0.677 2.981 ( -0.266 1.308 0.000) 1.335 3.050 ( -0.800 -1.263 0.000) 1.495 3.111 ( 0.505 2.435 0.000) 2.487 3.145 ( 0.357 0.224 0.000) 0.421 3.200 ( -0.193 -1.331 0.000) 1.345 3.295 ( 0.668 1.269 0.000) 1.434 3.681 ( -0.839 0.713 0.000) 1.102 3.705 ( -0.573 -0.229 0.000) 0.617 3.778 ( -0.536 -0.526 0.000) 0.751 3.859 ( 0.277 -4.050 0.000) 4.060 4.134 ( -0.520 1.902 0.000) 1.972 4.221 ( 2.517 -2.314 0.000) 3.419 4.364 ( -0.318 1.470 0.000) 1.504 4.406 ( 0.753 0.216 0.000) 0.783 4.419 ( -0.475 -0.240 0.000) 0.532 4.467 ( -0.907 3.016 0.000) 3.149 4.494 ( 0.455 0.594 0.000) 0.748 4.585 ( -0.270 -2.134 0.000) 2.151 9.422 ( -0.017 0.506 0.000) 0.507 9.431 ( 0.845 0.443 0.000) 0.954 9.454 ( -0.834 -0.886 0.000) 1.217 9.516 ( -0.070 -0.172 0.000) 0.185 9.580 ( 0.217 0.670 0.000) 0.705 9.580 ( 0.019 0.191 0.000) 0.192 9.583 ( 0.033 0.256 0.000) 0.258 9.591 ( 0.242 0.168 0.000) 0.295 9.604 ( -0.237 -0.526 0.000) 0.577 9.614 ( -0.061 -0.776 0.000) 0.778 9.648 ( 0.272 0.500 0.000) 0.569 9.655 ( -0.356 0.013 0.000) 0.356 9.674 ( 0.110 -0.083 0.000) 0.138 9.719 ( 0.183 0.284 0.000) 0.338 9.855 ( -0.073 -0.197 0.000) 0.210 9.862 ( -0.480 -0.647 0.000) 0.805 9.943 ( 0.318 0.258 0.000) 0.410 9.962 ( -0.628 -0.790 0.000) 1.009 10.397 ( 0.013 0.019 0.000) 0.023 10.401 ( 0.188 -0.335 0.000) 0.384 10.455 ( 0.356 0.855 0.000) 0.927 10.545 ( 0.031 0.299 0.000) 0.301 10.750 ( -0.033 0.069 0.000) 0.077 10.762 ( -0.174 -0.395 0.000) 0.431 ======================= Grid point 15 (7/21) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -0.000 -0.000 0.000) 0.000 0.665 ( -1.985 -3.438 0.000) 3.970 0.665 ( 1.985 3.438 0.000) 3.970 0.673 ( -2.547 -4.412 0.000) 5.095 0.673 ( 2.547 4.412 0.000) 5.095 0.818 ( -2.707 -4.688 0.000) 5.413 0.818 ( 2.707 4.688 0.000) 5.413 0.825 ( -0.000 -0.000 0.000) 0.000 0.933 ( -0.000 -0.000 0.000) 0.000 1.008 ( -0.000 -0.000 0.000) 0.000 1.169 ( -0.363 -0.628 0.000) 0.725 1.169 ( 0.363 0.628 0.000) 0.725 1.252 ( -1.980 -3.430 0.000) 3.961 1.252 ( 1.980 3.430 0.000) 3.961 1.278 ( -0.000 -0.000 0.000) 0.000 1.333 ( -0.147 -0.255 0.000) 0.294 1.333 ( 0.147 0.255 0.000) 0.294 1.345 ( 0.000 0.000 0.000) 0.000 1.345 ( -0.000 -0.000 0.000) 0.000 1.355 ( -0.000 -0.000 0.000) 0.000 1.560 ( -1.625 -2.815 0.000) 3.250 1.560 ( 1.625 2.815 0.000) 3.250 1.658 ( -0.512 -0.887 0.000) 1.025 1.658 ( 0.512 0.887 0.000) 1.025 1.780 ( -0.000 -0.000 0.000) 0.000 1.830 ( -0.702 -1.215 0.000) 1.403 1.830 ( 0.702 1.215 0.000) 1.403 1.934 ( -0.000 -0.000 0.000) 0.000 2.043 ( -0.270 -0.467 0.000) 0.539 2.043 ( 0.270 0.467 0.000) 0.539 2.089 ( -0.000 -0.000 0.000) 0.000 2.156 ( -0.196 -0.340 0.000) 0.393 2.156 ( 0.196 0.340 0.000) 0.393 2.169 ( -0.000 -0.000 0.000) 0.000 2.179 ( -0.333 -0.577 0.000) 0.666 2.179 ( 0.333 0.577 0.000) 0.666 2.187 ( -0.000 -0.000 0.000) 0.000 2.271 ( -0.117 -0.203 0.000) 0.234 2.271 ( 0.117 0.203 0.000) 0.234 2.406 ( 0.000 0.000 0.000) 0.000 2.421 ( -0.156 -0.271 0.000) 0.313 2.421 ( 0.156 0.271 0.000) 0.313 2.746 ( -1.888 -3.269 0.000) 3.775 2.746 ( 1.888 3.269 0.000) 3.775 2.838 ( -0.000 -0.000 0.000) 0.000 2.840 ( -0.397 -0.687 0.000) 0.793 2.840 ( 0.397 0.687 0.000) 0.793 2.937 ( -0.000 -0.000 0.000) 0.000 3.017 ( -0.957 -1.657 0.000) 1.913 3.017 ( 0.957 1.657 0.000) 1.913 3.149 ( -0.000 -0.000 0.000) 0.000 3.162 ( -1.185 -2.052 0.000) 2.370 3.162 ( 1.185 2.052 0.000) 2.370 3.309 ( -0.000 -0.000 0.000) 0.000 3.696 ( -0.000 -0.000 0.000) 0.000 3.710 ( -0.000 -0.000 0.000) 0.000 3.786 ( -1.120 -1.940 0.000) 2.240 3.786 ( 1.120 1.940 0.000) 2.240 4.173 ( -1.063 -1.841 0.000) 2.126 4.173 ( 1.063 1.841 0.000) 2.126 4.394 ( -0.653 -1.132 0.000) 1.307 4.394 ( 0.653 1.132 0.000) 1.307 4.415 ( -0.000 -0.000 0.000) 0.000 4.499 ( -0.000 -0.000 0.000) 0.000 4.533 ( -1.492 -2.584 0.000) 2.984 4.533 ( 1.492 2.584 0.000) 2.984 9.430 ( 0.000 0.000 0.000) 0.000 9.439 ( -0.266 -0.460 0.000) 0.531 9.439 ( 0.266 0.460 0.000) 0.531 9.514 ( -0.000 -0.000 0.000) 0.000 9.582 ( -0.000 -0.000 0.000) 0.000 9.592 ( -0.000 -0.000 0.000) 0.000 9.593 ( -0.033 -0.057 0.000) 0.066 9.593 ( 0.033 0.057 0.000) 0.066 9.596 ( -0.454 -0.786 0.000) 0.907 9.596 ( 0.454 0.786 0.000) 0.907 9.655 ( -0.080 -0.138 0.000) 0.159 9.655 ( 0.080 0.138 0.000) 0.159 9.672 ( -0.000 -0.000 0.000) 0.000 9.722 ( -0.000 -0.000 0.000) 0.000 9.854 ( -0.076 -0.132 0.000) 0.153 9.854 ( 0.076 0.132 0.000) 0.153 9.949 ( -0.223 -0.387 0.000) 0.446 9.949 ( 0.223 0.387 0.000) 0.446 10.397 ( -0.021 -0.036 0.000) 0.041 10.397 ( 0.021 0.036 0.000) 0.041 10.464 ( -0.000 -0.000 0.000) 0.000 10.549 ( -0.000 -0.000 0.000) 0.000 10.754 ( -0.159 -0.275 0.000) 0.318 10.754 ( 0.159 0.275 0.000) 0.318 ======================= Grid point 43 (8/21) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( -0.000 0.000 10.948) 10.948 0.227 ( 0.000 0.000 10.948) 10.948 0.400 ( 0.000 0.000 18.875) 18.875 0.596 ( -0.000 0.000 2.318) 2.318 0.596 ( 0.000 0.000 2.318) 2.318 0.790 ( -0.000 0.000 -5.789) 5.789 0.790 ( 0.000 0.000 -5.789) 5.789 0.867 ( 0.000 0.000 -3.432) 3.432 0.867 ( -0.000 0.000 -3.432) 3.432 1.105 ( 0.000 0.000 -2.968) 2.968 1.277 ( 0.000 0.000 1.155) 1.155 1.277 ( -0.000 0.000 1.155) 1.155 1.296 ( 0.000 0.000 -1.766) 1.766 1.307 ( 0.000 0.000 1.116) 1.116 1.307 ( 0.000 0.000 1.116) 1.116 1.365 ( 0.000 0.000 -2.859) 2.859 1.395 ( 0.000 0.000 -0.461) 0.461 1.395 ( -0.000 0.000 -0.461) 0.461 1.459 ( 0.000 0.000 -4.199) 4.199 1.482 ( -0.000 0.000 -2.707) 2.707 1.482 ( 0.000 0.000 -2.707) 2.707 1.550 ( -0.000 0.000 -5.756) 5.756 1.612 ( 0.000 0.000 0.904) 0.904 1.708 ( 0.000 -0.000 -1.199) 1.199 1.785 ( 0.000 -0.000 1.098) 1.098 1.785 ( 0.000 0.000 1.098) 1.098 1.898 ( 0.000 0.000 -1.609) 1.609 1.898 ( 0.000 0.000 -1.609) 1.609 2.034 ( -0.000 0.000 0.489) 0.489 2.054 ( 0.000 0.000 -0.038) 0.038 2.054 ( 0.000 0.000 -0.038) 0.038 2.066 ( 0.000 0.000 -0.225) 0.225 2.083 ( 0.000 0.000 -2.349) 2.349 2.083 ( 0.000 0.000 -2.349) 2.349 2.219 ( 0.000 0.000 1.305) 1.305 2.256 ( 0.000 0.000 -1.060) 1.060 2.259 ( 0.000 0.000 2.549) 2.549 2.259 ( 0.000 -0.000 2.549) 2.549 2.276 ( -0.000 -0.000 0.884) 0.884 2.276 ( 0.000 0.000 0.884) 0.884 2.387 ( 0.000 0.000 3.700) 3.700 2.437 ( 0.000 0.000 0.275) 0.275 2.798 ( 0.000 0.000 2.982) 2.982 2.820 ( 0.000 -0.000 1.367) 1.367 2.820 ( 0.000 0.000 1.367) 1.367 2.966 ( 0.000 0.000 -1.492) 1.492 2.966 ( -0.000 0.000 -1.492) 1.492 3.000 ( 0.000 0.000 -1.354) 1.354 3.002 ( 0.000 0.000 2.354) 2.354 3.002 ( 0.000 0.000 2.354) 2.354 3.131 ( 0.000 0.000 -0.615) 0.615 3.131 ( -0.000 0.000 -0.615) 0.615 3.225 ( 0.000 0.000 0.552) 0.552 3.337 ( 0.000 0.000 -2.246) 2.246 3.822 ( 0.000 -0.000 1.055) 1.055 3.822 ( -0.000 -0.000 1.055) 1.055 3.915 ( 0.000 0.000 2.063) 2.063 3.917 ( 0.000 -0.000 -1.088) 1.088 3.917 ( 0.000 0.000 -1.088) 1.088 4.010 ( 0.000 0.000 -0.421) 0.421 4.364 ( 0.000 0.000 0.346) 0.346 4.364 ( 0.000 -0.000 0.346) 0.346 4.398 ( 0.000 0.000 0.956) 0.956 4.402 ( 0.000 0.000 -0.492) 0.492 4.402 ( -0.000 0.000 -0.492) 0.492 4.484 ( 0.000 0.000 -0.910) 0.910 9.416 ( -0.000 0.000 1.395) 1.395 9.416 ( -0.000 0.000 1.395) 1.395 9.527 ( 0.000 0.000 -0.187) 0.187 9.527 ( 0.000 0.000 -0.187) 0.187 9.561 ( 0.000 0.000 -1.658) 1.658 9.561 ( -0.000 0.000 -1.658) 1.658 9.565 ( -0.000 0.000 -0.451) 0.451 9.565 ( -0.000 0.000 -0.451) 0.451 9.641 ( 0.000 0.000 1.011) 1.011 9.641 ( -0.000 0.000 1.011) 1.011 9.643 ( 0.000 0.000 1.615) 1.615 9.670 ( -0.000 0.000 0.026) 0.026 9.670 ( -0.000 0.000 0.026) 0.026 9.709 ( 0.000 0.000 1.152) 1.152 9.861 ( 0.000 0.000 -1.713) 1.713 9.862 ( 0.000 0.000 -4.004) 4.004 10.080 ( 0.000 0.000 4.239) 4.239 10.164 ( 0.000 0.000 1.040) 1.040 10.385 ( 0.000 0.000 0.171) 0.171 10.385 ( 0.000 0.000 0.171) 0.171 10.404 ( -0.000 0.000 -0.245) 0.245 10.404 ( 0.000 0.000 -0.245) 0.245 10.744 ( 0.000 0.000 -0.745) 0.745 10.772 ( 0.000 -0.000 -1.316) 1.316 ======================= Grid point 44 (9/21) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( 6.151 3.551 3.082) 7.742 0.294 ( 5.296 3.058 7.479) 9.661 0.572 ( -1.083 -0.625 2.624) 2.907 0.611 ( 1.685 0.973 2.020) 2.805 0.620 ( 11.070 6.391 10.897) 16.797 0.777 ( -1.197 -0.691 -5.269) 5.447 0.794 ( 0.481 0.278 -5.219) 5.248 0.884 ( 0.758 0.438 -2.837) 2.969 0.892 ( 1.698 0.981 -2.778) 3.401 1.069 ( -2.955 -1.706 -2.211) 4.066 1.191 ( -4.940 -2.852 0.364) 5.716 1.218 ( -3.073 -1.774 -0.855) 3.650 1.291 ( -0.916 -0.529 0.111) 1.064 1.305 ( -0.275 -0.159 0.105) 0.335 1.318 ( -0.421 -0.243 0.919) 1.040 1.327 ( -2.103 -1.214 -1.502) 2.855 1.386 ( -0.724 -0.418 -0.687) 1.082 1.390 ( -0.414 -0.239 -0.476) 0.674 1.457 ( -3.377 -1.950 -4.305) 5.808 1.468 ( -1.439 -0.831 -4.030) 4.359 1.520 ( 2.879 1.662 -3.839) 5.078 1.531 ( 0.168 0.097 -2.033) 2.043 1.622 ( 0.757 0.437 0.838) 1.211 1.702 ( -0.470 -0.272 -0.941) 1.087 1.791 ( 0.287 0.165 1.090) 1.139 1.800 ( 1.167 0.674 1.609) 2.099 1.900 ( -0.037 -0.022 -0.938) 0.939 1.901 ( 0.188 0.109 -1.272) 1.291 2.035 ( 0.017 0.010 0.222) 0.223 2.060 ( 0.134 0.077 -0.089) 0.178 2.064 ( 0.416 0.240 -0.452) 0.660 2.078 ( 1.316 0.760 -0.364) 1.563 2.098 ( 1.120 0.646 -2.066) 2.437 2.117 ( 2.536 1.464 -2.148) 3.632 2.197 ( -1.123 -0.648 2.078) 2.449 2.219 ( -0.014 -0.008 2.068) 2.068 2.251 ( -0.530 -0.306 1.713) 1.819 2.262 ( 0.328 0.190 1.856) 1.894 2.274 ( -0.027 -0.015 0.195) 0.198 2.324 ( 0.856 0.494 0.824) 1.287 2.394 ( -0.562 -0.325 0.715) 0.966 2.438 ( 0.045 0.026 0.348) 0.351 2.797 ( 0.071 0.041 0.745) 0.749 2.825 ( -0.140 -0.081 1.351) 1.361 2.837 ( -2.924 -1.688 1.412) 3.660 2.844 ( -1.244 -0.718 1.770) 2.279 2.948 ( -1.278 -0.738 -0.416) 1.533 2.969 ( -0.603 -0.348 -0.630) 0.939 3.013 ( 0.668 0.386 1.342) 1.548 3.098 ( -0.279 -0.161 0.019) 0.323 3.130 ( -0.254 -0.146 0.969) 1.013 3.159 ( -1.334 -0.770 2.308) 2.775 3.165 ( -0.682 -0.394 2.305) 2.436 3.222 ( -0.231 -0.133 0.082) 0.279 3.752 ( -3.837 -2.215 0.241) 4.437 3.808 ( -2.476 -1.430 0.718) 2.948 3.822 ( -3.270 -1.888 -0.417) 3.798 3.925 ( -0.165 -0.095 -1.389) 1.402 4.033 ( 4.877 2.816 0.066) 5.632 4.112 ( 5.366 3.098 -0.802) 6.247 4.357 ( -0.778 -0.449 0.566) 1.062 4.376 ( 0.487 0.281 0.235) 0.609 4.408 ( 0.502 0.290 -0.339) 0.672 4.439 ( 1.658 0.957 -0.329) 1.943 4.469 ( -0.860 -0.497 -1.162) 1.529 4.490 ( 4.860 2.806 -6.513) 8.597 9.421 ( 0.356 0.205 1.400) 1.459 9.422 ( 0.476 0.275 1.414) 1.517 9.519 ( -0.820 -0.473 0.318) 0.999 9.525 ( -0.195 -0.112 -0.137) 0.263 9.563 ( 0.097 0.056 -1.239) 1.244 9.567 ( 0.183 0.105 -0.761) 0.790 9.567 ( 0.294 0.170 -0.755) 0.828 9.570 ( 0.518 0.299 -0.942) 1.116 9.604 ( -1.314 -0.759 1.746) 2.314 9.639 ( -0.178 -0.103 0.902) 0.925 9.653 ( 0.035 0.020 0.834) 0.835 9.666 ( -0.307 -0.177 0.005) 0.355 9.678 ( 0.428 0.247 0.573) 0.757 9.712 ( 0.239 0.138 0.943) 0.983 9.827 ( -1.877 -1.084 -1.732) 2.775 9.848 ( -1.044 -0.602 -3.858) 4.041 10.065 ( -1.142 -0.659 4.043) 4.253 10.070 ( -3.301 -1.906 6.101) 7.194 10.392 ( 0.138 0.079 -0.011) 0.159 10.399 ( 0.530 0.306 0.001) 0.612 10.410 ( 0.982 0.567 0.101) 1.139 10.479 ( 2.969 1.714 -2.946) 4.520 10.743 ( -0.117 -0.068 -0.816) 0.827 10.766 ( -0.483 -0.279 -1.312) 1.426 ======================= Grid point 45 (10/21) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 9.482 5.475 -2.520) 11.235 0.442 ( 6.654 3.842 2.409) 8.052 0.548 ( 0.298 0.172 1.717) 1.752 0.658 ( 2.051 1.184 -1.653) 2.888 0.736 ( -2.588 -1.494 -2.603) 3.963 0.804 ( 0.808 0.466 -1.832) 2.056 0.809 ( 0.573 0.331 -3.052) 3.123 0.910 ( 2.683 1.549 0.426) 3.127 0.936 ( 2.954 1.705 0.840) 3.513 0.991 ( -3.083 -1.780 -0.439) 3.587 1.107 ( -1.854 -1.070 0.041) 2.141 1.159 ( -1.828 -1.055 -1.582) 2.638 1.240 ( -2.161 -1.248 -1.280) 2.804 1.280 ( -1.238 -0.715 -0.314) 1.464 1.311 ( 0.284 0.164 0.555) 0.645 1.316 ( -0.475 -0.274 0.217) 0.590 1.340 ( -3.356 -1.937 -2.189) 4.450 1.373 ( -1.106 -0.639 -0.398) 1.338 1.382 ( -0.915 -0.528 -0.525) 1.180 1.419 ( -2.535 -1.464 -4.025) 4.977 1.528 ( -0.949 -0.548 -1.189) 1.617 1.575 ( 1.712 0.988 -3.701) 4.196 1.642 ( 0.860 0.496 0.544) 1.132 1.688 ( -0.639 -0.369 -0.395) 0.837 1.796 ( 0.182 0.105 1.293) 1.310 1.830 ( 1.152 0.665 2.329) 2.682 1.893 ( -0.482 -0.278 0.614) 0.829 1.907 ( 0.257 0.149 -1.206) 1.242 2.026 ( -0.911 -0.526 0.587) 1.205 2.055 ( -0.245 -0.141 -0.369) 0.465 2.073 ( 0.287 0.166 -0.606) 0.691 2.103 ( 0.631 0.365 -1.376) 1.558 2.133 ( 1.588 0.917 -0.766) 1.987 2.168 ( 1.223 0.706 -1.484) 2.048 2.202 ( 1.112 0.642 1.642) 2.084 2.218 ( -0.043 -0.025 3.045) 3.045 2.244 ( -0.008 -0.005 0.779) 0.779 2.267 ( 0.080 0.046 0.912) 0.917 2.297 ( 1.994 1.151 -0.697) 2.406 2.324 ( -0.518 -0.299 3.095) 3.152 2.376 ( -0.265 -0.153 -0.477) 0.567 2.430 ( -0.820 -0.473 0.367) 1.015 2.721 ( -3.461 -1.998 0.830) 4.081 2.797 ( -0.441 -0.255 -1.866) 1.934 2.838 ( 0.557 0.322 1.779) 1.892 2.863 ( 0.243 0.140 1.848) 1.869 2.923 ( -0.678 -0.391 0.759) 1.090 2.953 ( -0.560 -0.323 0.466) 0.797 3.006 ( -1.327 -0.766 1.989) 2.510 3.067 ( -1.166 -0.673 -0.043) 1.347 3.091 ( -0.070 -0.041 1.679) 1.681 3.151 ( 0.874 0.504 1.005) 1.424 3.206 ( -0.593 -0.342 -0.807) 1.058 3.258 ( 2.612 1.508 -0.753) 3.108 3.684 ( -1.809 -1.045 0.022) 2.089 3.722 ( -2.686 -1.551 -0.498) 3.141 3.796 ( -0.699 -0.403 1.037) 1.313 3.903 ( -1.396 -0.806 -1.199) 2.009 4.109 ( 1.894 1.093 0.982) 2.397 4.216 ( 3.197 1.846 -1.450) 3.966 4.351 ( 0.155 0.090 0.582) 0.609 4.391 ( 0.642 0.370 -0.012) 0.741 4.419 ( 0.243 0.140 0.136) 0.312 4.442 ( -0.813 -0.469 -0.316) 0.990 4.471 ( 0.992 0.573 -0.832) 1.416 4.551 ( 0.889 0.513 -4.709) 4.820 9.430 ( 0.364 0.210 1.422) 1.483 9.437 ( 0.880 0.508 1.479) 1.794 9.492 ( -1.340 -0.774 1.403) 2.089 9.520 ( -0.192 -0.111 -0.033) 0.225 9.566 ( 0.125 0.072 -0.864) 0.876 9.571 ( 0.110 0.064 -0.841) 0.851 9.574 ( 0.268 0.155 -0.914) 0.965 9.583 ( 0.441 0.254 -0.877) 1.013 9.590 ( -0.110 -0.063 0.562) 0.576 9.633 ( -0.312 -0.180 0.732) 0.816 9.653 ( -0.043 -0.025 0.511) 0.513 9.658 ( -0.309 -0.178 -0.015) 0.357 9.685 ( 0.196 0.113 1.063) 1.086 9.719 ( 0.308 0.178 0.523) 0.633 9.799 ( -0.605 -0.349 -2.985) 3.066 9.822 ( -1.100 -0.635 -3.578) 3.797 10.027 ( -0.879 -0.507 5.081) 5.182 10.037 ( -1.115 -0.644 3.902) 4.109 10.395 ( 0.145 0.084 -0.018) 0.169 10.403 ( 0.029 0.017 -0.210) 0.213 10.443 ( 1.318 0.761 0.554) 1.620 10.521 ( 0.971 0.561 -1.575) 1.934 10.739 ( -0.146 -0.085 -0.964) 0.978 10.754 ( -0.483 -0.279 -1.325) 1.437 ======================= Grid point 46 (11/21) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 0.000 2.991) 2.991 0.571 ( 0.000 0.000 -1.316) 1.316 0.616 ( -0.000 -0.000 -1.917) 1.917 0.669 ( 0.000 0.000 -1.988) 1.988 0.694 ( 0.000 0.000 -1.431) 1.431 0.736 ( 0.000 0.000 -6.545) 6.545 0.828 ( 0.000 0.000 -1.085) 1.085 0.935 ( 0.000 0.000 -3.330) 3.330 0.943 ( 0.000 0.000 2.952) 2.952 1.002 ( 0.000 0.000 1.294) 1.294 1.096 ( 0.000 0.000 -0.850) 0.850 1.135 ( 0.000 0.000 -1.466) 1.466 1.217 ( 0.000 0.000 -2.253) 2.253 1.269 ( 0.000 0.000 -1.587) 1.587 1.281 ( 0.000 0.000 -0.197) 0.197 1.323 ( -0.000 -0.000 0.705) 0.705 1.326 ( 0.000 0.000 1.067) 1.067 1.355 ( 0.000 0.000 -0.735) 0.735 1.371 ( 0.000 0.000 -3.287) 3.287 1.374 ( 0.000 0.000 -0.222) 0.222 1.509 ( 0.000 0.000 0.390) 0.390 1.595 ( 0.000 0.000 -4.048) 4.048 1.655 ( 0.000 0.000 0.280) 0.280 1.678 ( 0.000 0.000 -0.080) 0.080 1.799 ( 0.000 0.000 1.488) 1.488 1.845 ( 0.000 0.000 2.506) 2.506 1.885 ( 0.000 0.000 1.199) 1.199 1.910 ( 0.000 0.000 -1.051) 1.051 2.011 ( 0.000 0.000 0.840) 0.840 2.053 ( 0.000 0.000 -0.622) 0.622 2.076 ( 0.000 0.000 -0.552) 0.552 2.110 ( 0.000 0.000 -1.781) 1.781 2.154 ( 0.000 0.000 -0.365) 0.365 2.178 ( 0.000 0.000 -1.215) 1.215 2.212 ( 0.000 0.000 2.698) 2.698 2.234 ( -0.000 -0.000 0.394) 0.394 2.239 ( 0.000 0.000 3.152) 3.152 2.269 ( 0.000 0.000 0.721) 0.721 2.300 ( 0.000 0.000 2.649) 2.649 2.351 ( 0.000 0.000 -1.464) 1.464 2.372 ( 0.000 0.000 -0.395) 0.395 2.412 ( 0.000 0.000 0.254) 0.254 2.681 ( 0.000 0.000 0.647) 0.647 2.787 ( 0.000 0.000 -3.179) 3.179 2.846 ( 0.000 0.000 2.153) 2.153 2.864 ( 0.000 0.000 2.055) 2.055 2.915 ( 0.000 0.000 0.972) 0.972 2.946 ( 0.000 0.000 0.670) 0.670 2.988 ( 0.000 0.000 1.825) 1.825 3.050 ( 0.000 0.000 -0.037) 0.037 3.099 ( 0.000 0.000 0.221) 0.221 3.163 ( 0.000 0.000 1.473) 1.473 3.196 ( 0.000 0.000 -1.078) 1.078 3.287 ( 0.000 0.000 -0.753) 0.753 3.665 ( 0.000 0.000 -0.078) 0.078 3.692 ( 0.000 0.000 -0.439) 0.439 3.788 ( 0.000 0.000 0.954) 0.954 3.882 ( 0.000 0.000 -1.015) 1.015 4.129 ( 0.000 0.000 1.125) 1.125 4.253 ( 0.000 0.000 -1.942) 1.942 4.354 ( 0.000 0.000 0.473) 0.473 4.401 ( 0.000 0.000 -0.457) 0.457 4.416 ( 0.000 0.000 0.470) 0.470 4.437 ( 0.000 0.000 0.274) 0.274 4.484 ( 0.000 0.000 -0.972) 0.972 4.558 ( 0.000 0.000 -3.155) 3.155 9.434 ( 0.000 0.000 1.434) 1.434 9.460 ( -0.000 -0.000 1.647) 1.647 9.464 ( 0.000 0.000 1.451) 1.451 9.518 ( 0.000 0.000 0.023) 0.023 9.568 ( 0.000 0.000 -0.911) 0.911 9.572 ( 0.000 0.000 -0.724) 0.724 9.578 ( 0.000 0.000 -1.184) 1.184 9.587 ( 0.000 0.000 -1.364) 1.364 9.591 ( 0.000 0.000 0.999) 0.999 9.628 ( 0.000 0.000 0.687) 0.687 9.653 ( -0.000 -0.000 0.094) 0.094 9.653 ( 0.000 0.000 0.174) 0.174 9.688 ( 0.000 0.000 1.151) 1.151 9.723 ( 0.000 0.000 0.309) 0.309 9.794 ( 0.000 0.000 -3.454) 3.454 9.806 ( 0.000 0.000 -3.392) 3.392 10.019 ( -0.000 -0.000 4.467) 4.467 10.021 ( 0.000 0.000 4.039) 4.039 10.397 ( 0.000 0.000 -0.036) 0.036 10.403 ( 0.000 0.000 -0.204) 0.204 10.459 ( 0.000 0.000 0.633) 0.633 10.532 ( 0.000 0.000 -1.063) 1.063 10.737 ( 0.000 0.000 -1.035) 1.035 10.747 ( 0.000 0.000 -1.329) 1.329 ======================= Grid point 51 (12/21) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 6.132 10.621 -3.190) 12.672 0.401 ( 4.039 6.997 4.208) 9.109 0.562 ( -0.188 -0.326 1.173) 1.232 0.628 ( 0.922 1.597 0.821) 2.019 0.760 ( -0.022 -0.038 -2.648) 2.648 0.781 ( -0.460 -0.797 -5.712) 5.786 0.807 ( 4.253 7.367 4.256) 9.512 0.890 ( -0.481 -0.833 -1.991) 2.212 0.920 ( 1.372 2.377 -0.542) 2.797 1.015 ( -1.845 -3.195 -0.595) 3.737 1.124 ( -1.648 -2.855 -0.200) 3.303 1.171 ( -1.230 -2.130 -1.824) 3.062 1.266 ( -1.583 -2.741 -2.030) 3.760 1.266 ( -1.451 -2.513 0.497) 2.944 1.307 ( 0.078 0.135 0.678) 0.696 1.319 ( 0.207 0.358 0.851) 0.946 1.371 ( -0.609 -1.055 -0.740) 1.426 1.377 ( -0.726 -1.258 -1.132) 1.841 1.404 ( -1.856 -3.215 -4.123) 5.548 1.433 ( -1.322 -2.289 -1.057) 2.847 1.533 ( -0.092 -0.159 -2.064) 2.072 1.548 ( 0.449 0.778 -4.170) 4.266 1.636 ( 0.467 0.808 0.704) 1.169 1.692 ( -0.381 -0.661 -0.546) 0.938 1.795 ( 0.124 0.214 1.255) 1.280 1.822 ( 0.750 1.299 2.149) 2.620 1.894 ( -0.339 -0.587 0.407) 0.791 1.906 ( 0.190 0.329 -1.445) 1.494 2.037 ( 0.068 0.118 0.302) 0.331 2.058 ( -0.291 -0.503 -0.096) 0.589 2.075 ( 0.355 0.614 -0.178) 0.731 2.096 ( 0.495 0.858 -1.252) 1.597 2.119 ( 0.633 1.096 -1.179) 1.729 2.154 ( 0.958 1.659 -2.061) 2.814 2.197 ( 0.492 0.852 1.993) 2.222 2.219 ( 0.004 0.006 2.983) 2.983 2.244 ( -0.140 -0.243 0.964) 1.004 2.265 ( 0.051 0.088 0.852) 0.858 2.288 ( 1.114 1.930 -0.790) 2.365 2.326 ( -0.345 -0.598 3.222) 3.295 2.384 ( -0.154 -0.267 -0.464) 0.557 2.434 ( -0.211 -0.366 0.516) 0.667 2.750 ( -2.320 -4.018 0.666) 4.687 2.793 ( -0.431 -0.746 -1.193) 1.472 2.840 ( 0.527 0.913 1.899) 2.172 2.854 ( 0.066 0.115 1.691) 1.696 2.935 ( -0.143 -0.248 1.329) 1.360 2.952 ( -0.505 -0.874 -0.752) 1.259 3.013 ( -0.886 -1.535 2.135) 2.775 3.081 ( -0.887 -1.535 -0.240) 1.789 3.091 ( -0.264 -0.457 2.630) 2.683 3.145 ( 0.447 0.774 1.039) 1.371 3.208 ( -0.234 -0.406 -0.666) 0.814 3.240 ( 1.845 3.196 -0.695) 3.755 3.702 ( -1.164 -2.015 0.089) 2.329 3.738 ( -1.781 -3.085 -0.293) 3.574 3.808 ( -0.596 -1.032 0.727) 1.396 3.898 ( -1.252 -2.168 -0.963) 2.683 4.106 ( 1.774 3.073 0.440) 3.576 4.176 ( 1.490 2.581 -0.740) 3.071 4.358 ( 0.161 0.278 0.475) 0.573 4.386 ( 0.773 1.339 0.391) 1.594 4.421 ( 0.274 0.475 -0.179) 0.576 4.454 ( -0.388 -0.671 -0.690) 1.038 4.464 ( 0.738 1.279 -0.670) 1.622 4.538 ( 0.691 1.197 -5.637) 5.804 9.430 ( 0.353 0.611 1.401) 1.568 9.430 ( 0.329 0.570 1.473) 1.613 9.500 ( -0.739 -1.280 1.209) 1.910 9.521 ( -0.122 -0.212 -0.022) 0.246 9.567 ( 0.108 0.187 -1.174) 1.193 9.567 ( 0.084 0.145 -0.612) 0.635 9.573 ( 0.160 0.277 -0.770) 0.834 9.578 ( 0.220 0.382 -0.825) 0.936 9.593 ( -0.079 -0.136 0.649) 0.668 9.633 ( -0.248 -0.430 0.790) 0.933 9.653 ( -0.028 -0.049 0.599) 0.602 9.661 ( -0.174 -0.302 -0.072) 0.356 9.684 ( 0.143 0.248 1.018) 1.057 9.717 ( 0.192 0.333 0.633) 0.741 9.804 ( -0.534 -0.925 -2.698) 2.902 9.828 ( -0.701 -1.214 -3.661) 3.921 10.033 ( -0.749 -1.297 5.388) 5.592 10.044 ( -0.716 -1.240 3.893) 4.148 10.395 ( 0.072 0.124 -0.061) 0.155 10.400 ( -0.035 -0.061 -0.117) 0.137 10.435 ( 0.917 1.588 0.475) 1.894 10.515 ( 0.810 1.403 -1.904) 2.499 10.740 ( -0.087 -0.151 -0.925) 0.941 10.757 ( -0.320 -0.554 -1.324) 1.471 ======================= Grid point 52 (13/21) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.398 3.909 0.151) 3.932 0.551 ( 4.034 6.215 -0.010) 7.409 0.591 ( 4.359 3.438 -2.236) 5.985 0.663 ( 0.647 0.182 -3.470) 3.535 0.727 ( -2.462 1.240 -1.108) 2.971 0.781 ( -0.395 -2.239 -0.379) 2.305 0.813 ( -3.049 0.182 -4.167) 5.167 0.904 ( 2.523 -2.423 -2.037) 4.048 0.941 ( -2.191 -3.566 1.718) 4.525 0.995 ( 2.012 2.678 1.656) 3.737 1.100 ( -0.376 0.898 -2.679) 2.851 1.143 ( -0.684 -0.500 -2.076) 2.242 1.222 ( -0.734 -0.467 -0.648) 1.085 1.248 ( 1.730 -0.965 -0.709) 2.104 1.303 ( -2.509 -1.092 -1.102) 2.950 1.324 ( 0.043 0.733 0.588) 0.940 1.330 ( -0.314 0.251 0.393) 0.562 1.353 ( -0.197 -1.215 -0.510) 1.332 1.369 ( -0.297 -0.823 -0.113) 0.882 1.390 ( -1.544 -1.042 -1.025) 2.126 1.508 ( -1.218 -1.049 -1.334) 2.089 1.563 ( 1.804 -2.071 -4.176) 4.999 1.651 ( 0.463 0.500 0.634) 0.930 1.678 ( -0.365 -0.654 -0.038) 0.750 1.799 ( 0.051 0.142 1.499) 1.506 1.845 ( 0.499 0.775 2.404) 2.574 1.880 ( -0.231 -0.892 1.383) 1.662 1.911 ( 0.077 0.231 -1.447) 1.467 2.030 ( -1.245 0.844 0.627) 1.630 2.052 ( 0.297 -0.302 -0.047) 0.426 2.080 ( -0.249 0.484 -0.392) 0.670 2.113 ( 0.316 0.663 -1.789) 1.934 2.138 ( 1.184 -0.265 -0.879) 1.498 2.162 ( 0.084 -1.569 -1.401) 2.105 2.217 ( -0.104 0.836 3.388) 3.491 2.228 ( 0.872 0.775 2.531) 2.787 2.248 ( 0.254 0.623 1.282) 1.448 2.268 ( -0.022 0.107 0.360) 0.377 2.301 ( -0.805 -1.281 3.400) 3.721 2.347 ( 1.831 2.816 -1.911) 3.864 2.387 ( -0.555 0.921 -1.104) 1.541 2.421 ( -0.696 -0.401 0.376) 0.887 2.696 ( -1.362 -0.131 0.076) 1.371 2.769 ( 0.082 -2.418 -2.654) 3.591 2.849 ( -0.165 0.236 1.511) 1.538 2.864 ( 0.700 0.853 2.533) 2.763 2.919 ( -1.232 -0.597 1.955) 2.386 2.943 ( 0.404 -0.931 0.622) 1.190 2.987 ( -0.257 -0.025 0.786) 0.828 3.048 ( -0.686 -1.440 -0.230) 1.611 3.113 ( 0.376 2.026 0.224) 2.073 3.160 ( 0.205 0.304 1.402) 1.449 3.191 ( -0.196 -1.221 -0.844) 1.497 3.287 ( 0.693 1.192 -0.849) 1.619 3.680 ( -0.839 0.693 -0.063) 1.090 3.702 ( -0.663 -0.132 -0.321) 0.748 3.787 ( -0.437 -0.628 0.852) 1.145 3.854 ( 0.135 -3.551 -0.511) 3.590 4.140 ( -0.240 1.593 0.633) 1.731 4.211 ( 2.052 -1.781 -0.921) 2.869 4.368 ( -0.294 1.443 0.466) 1.545 4.410 ( 0.611 0.392 0.356) 0.808 4.422 ( -0.376 0.022 0.312) 0.489 4.453 ( -0.737 2.201 -1.108) 2.572 4.484 ( 0.368 0.551 -0.920) 1.133 4.544 ( 0.503 -1.174 -3.278) 3.518 9.438 ( -0.052 0.584 1.467) 1.580 9.448 ( 0.977 0.457 1.511) 1.857 9.473 ( -0.953 -1.016 1.529) 2.069 9.518 ( -0.075 -0.106 0.092) 0.159 9.569 ( -0.023 0.222 -0.925) 0.952 9.572 ( 0.156 0.138 -0.874) 0.899 9.576 ( -0.042 0.058 -1.012) 1.014 9.584 ( 0.266 -0.089 -1.153) 1.187 9.596 ( -0.044 0.504 0.765) 0.917 9.623 ( -0.073 -0.680 0.770) 1.030 9.653 ( 0.026 0.049 0.193) 0.201 9.655 ( -0.171 -0.085 -0.113) 0.222 9.687 ( 0.062 0.080 1.216) 1.220 9.723 ( 0.118 0.209 0.332) 0.410 9.794 ( -0.042 -0.104 -3.365) 3.367 9.807 ( -0.470 -0.720 -3.479) 3.584 10.018 ( -0.133 -0.301 4.549) 4.561 10.023 ( -0.467 -0.615 3.986) 4.060 10.396 ( 0.036 0.005 -0.051) 0.063 10.399 ( 0.143 -0.281 -0.130) 0.341 10.461 ( 0.383 0.874 0.607) 1.131 10.533 ( 0.203 0.521 -1.107) 1.240 10.738 ( -0.052 -0.002 -1.059) 1.060 10.747 ( -0.173 -0.355 -1.303) 1.362 ======================= Grid point 58 (14/21) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -0.000 -0.000 -3.894) 3.894 0.621 ( -0.313 -0.543 -1.869) 1.971 0.621 ( 0.313 0.543 -1.869) 1.971 0.706 ( -1.699 -2.942 -0.547) 3.441 0.706 ( 1.699 2.942 -0.547) 3.441 0.816 ( -1.637 -2.835 0.828) 3.377 0.816 ( 1.637 2.835 0.828) 3.377 0.841 ( -0.000 -0.000 -7.951) 7.951 0.867 ( -0.000 -0.000 3.268) 3.268 1.024 ( -0.000 -0.000 0.441) 0.441 1.131 ( -0.575 -0.995 -3.907) 4.073 1.131 ( 0.575 0.995 -3.907) 4.073 1.228 ( -0.687 -1.190 -0.946) 1.668 1.228 ( 0.687 1.190 -0.946) 1.668 1.281 ( -0.000 -0.000 0.737) 0.737 1.326 ( -0.000 -0.000 -0.663) 0.663 1.345 ( -0.036 -0.063 0.849) 0.853 1.345 ( 0.036 0.063 0.849) 0.853 1.353 ( -0.000 -0.000 0.460) 0.460 1.380 ( -0.000 -0.000 1.066) 1.066 1.515 ( -0.983 -1.702 -3.173) 3.732 1.515 ( 0.983 1.702 -3.173) 3.732 1.664 ( -0.349 -0.605 0.422) 0.816 1.664 ( 0.349 0.605 0.422) 0.816 1.801 ( -0.000 -0.000 1.643) 1.643 1.861 ( -0.453 -0.784 2.073) 2.262 1.861 ( 0.453 0.784 2.073) 2.262 1.914 ( -0.000 -0.000 -1.721) 1.721 2.046 ( -0.185 -0.321 0.329) 0.495 2.046 ( 0.185 0.321 0.329) 0.495 2.089 ( -0.000 -0.000 0.079) 0.079 2.126 ( 0.000 0.000 -1.587) 1.587 2.131 ( -0.198 -0.343 -1.461) 1.513 2.131 ( 0.198 0.343 -1.461) 1.513 2.232 ( -0.170 -0.295 3.683) 3.699 2.232 ( 0.170 0.295 3.683) 3.699 2.270 ( -0.064 -0.111 -0.357) 0.379 2.270 ( 0.064 0.111 -0.357) 0.379 2.272 ( -0.000 -0.000 5.151) 5.151 2.393 ( -0.475 -0.823 -2.174) 2.372 2.393 ( 0.475 0.823 -2.174) 2.372 2.413 ( -0.000 -0.000 0.501) 0.501 2.718 ( -1.081 -1.872 -1.546) 2.657 2.718 ( 1.081 1.872 -1.546) 2.657 2.850 ( -0.000 -0.000 1.056) 1.056 2.894 ( -0.870 -1.507 3.667) 4.059 2.894 ( 0.870 1.507 3.667) 4.059 2.927 ( -0.000 -0.000 -0.943) 0.943 3.012 ( -0.940 -1.628 -0.296) 1.903 3.012 ( 0.940 1.628 -0.296) 1.903 3.157 ( -1.012 -1.753 -0.515) 2.088 3.157 ( 1.012 1.753 -0.515) 2.088 3.163 ( -0.000 -0.000 1.501) 1.501 3.300 ( -0.000 -0.000 -0.970) 0.970 3.695 ( -0.000 -0.000 -0.061) 0.061 3.708 ( -0.000 -0.000 -0.185) 0.185 3.790 ( -0.931 -1.612 0.390) 1.902 3.790 ( 0.931 1.612 0.390) 1.902 4.172 ( -0.872 -1.511 -0.073) 1.746 4.172 ( 0.872 1.511 -0.073) 1.746 4.398 ( -0.653 -1.131 0.466) 1.387 4.398 ( 0.653 1.131 0.466) 1.387 4.421 ( -0.000 -0.000 0.588) 0.588 4.489 ( -0.000 -0.000 -0.919) 0.919 4.507 ( -1.215 -2.104 -2.241) 3.306 4.507 ( 1.215 2.104 -2.241) 3.306 9.450 ( 0.000 0.000 1.688) 1.688 9.455 ( -0.281 -0.486 1.432) 1.538 9.455 ( 0.281 0.486 1.432) 1.538 9.516 ( -0.000 -0.000 0.182) 0.182 9.572 ( -0.000 -0.000 -0.863) 0.863 9.576 ( -0.061 -0.105 -1.198) 1.204 9.576 ( 0.061 0.105 -1.198) 1.204 9.581 ( 0.000 0.000 -0.899) 0.899 9.608 ( -0.374 -0.648 0.865) 1.144 9.608 ( 0.374 0.648 0.865) 1.144 9.654 ( -0.031 -0.054 -0.123) 0.138 9.654 ( 0.031 0.054 -0.123) 0.138 9.688 ( -0.000 -0.000 1.303) 1.303 9.725 ( -0.000 -0.000 0.259) 0.259 9.796 ( -0.166 -0.288 -3.472) 3.488 9.796 ( 0.166 0.288 -3.472) 3.488 10.016 ( -0.054 -0.093 4.187) 4.188 10.016 ( 0.054 0.093 4.187) 4.188 10.396 ( -0.013 -0.022 -0.071) 0.075 10.396 ( 0.013 0.022 -0.071) 0.075 10.471 ( -0.000 -0.000 0.623) 0.623 10.539 ( -0.000 -0.000 -0.934) 0.934 10.741 ( -0.119 -0.207 -1.199) 1.222 10.741 ( 0.119 0.207 -1.199) 1.222 ======================= Grid point 86 (15/21) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -0.000 0.000 10.062) 10.062 0.443 ( 0.000 0.000 10.062) 10.062 0.626 ( 0.000 0.000 -5.932) 5.932 0.626 ( -0.000 0.000 -5.932) 5.932 0.681 ( -0.000 0.000 1.799) 1.799 0.681 ( 0.000 0.000 1.799) 1.799 0.755 ( 0.000 -0.000 15.398) 15.398 0.773 ( -0.000 0.000 -5.212) 5.212 0.773 ( -0.000 0.000 -5.212) 5.212 1.001 ( 0.000 0.000 -8.146) 8.146 1.246 ( 0.000 -0.000 -2.227) 2.227 1.261 ( 0.000 0.000 -4.431) 4.431 1.311 ( 0.000 0.000 1.828) 1.828 1.311 ( -0.000 0.000 1.828) 1.828 1.326 ( -0.000 0.000 0.490) 0.490 1.326 ( 0.000 0.000 0.490) 0.490 1.386 ( -0.000 0.000 -0.012) 0.012 1.386 ( -0.000 0.000 -0.012) 0.012 1.418 ( -0.000 0.000 -3.011) 3.011 1.418 ( -0.000 0.000 -3.011) 3.011 1.428 ( 0.000 0.000 0.257) 0.257 1.456 ( 0.000 0.000 -2.825) 2.825 1.638 ( 0.000 0.000 1.608) 1.608 1.675 ( 0.000 -0.000 -1.862) 1.862 1.815 ( -0.000 0.000 1.789) 1.789 1.815 ( -0.000 0.000 1.789) 1.789 1.857 ( -0.000 0.000 -2.200) 2.200 1.857 ( -0.000 0.000 -2.200) 2.200 2.047 ( 0.000 -0.000 0.696) 0.696 2.051 ( 0.000 0.000 -0.181) 0.181 2.051 ( -0.000 0.000 -0.181) 0.181 2.053 ( 0.000 0.000 -0.559) 0.559 2.053 ( -0.000 0.000 -0.559) 0.559 2.059 ( 0.000 -0.000 -0.472) 0.472 2.231 ( 0.000 0.000 0.019) 0.019 2.236 ( 0.000 0.000 -0.662) 0.662 2.294 ( -0.000 0.000 0.668) 0.668 2.294 ( -0.000 0.000 0.668) 0.668 2.294 ( 0.000 0.000 0.780) 0.780 2.294 ( 0.000 0.000 0.780) 0.780 2.445 ( 0.000 0.000 1.517) 1.517 2.450 ( 0.000 0.000 0.650) 0.650 2.862 ( 0.000 0.000 2.669) 2.669 2.862 ( 0.000 0.000 2.669) 2.669 2.878 ( 0.000 0.000 4.399) 4.399 2.920 ( -0.000 0.000 -2.760) 2.760 2.920 ( -0.000 0.000 -2.760) 2.760 2.957 ( 0.000 0.000 -3.041) 3.041 3.060 ( -0.000 0.000 2.854) 2.854 3.060 ( -0.000 0.000 2.854) 2.854 3.108 ( 0.000 0.000 -1.750) 1.750 3.108 ( -0.000 0.000 -1.750) 1.750 3.243 ( 0.000 -0.000 1.398) 1.398 3.285 ( 0.000 0.000 -2.555) 2.555 3.851 ( -0.000 0.000 1.704) 1.704 3.851 ( -0.000 0.000 1.704) 1.704 3.887 ( 0.000 0.000 -1.723) 1.723 3.887 ( 0.000 0.000 -1.723) 1.723 3.960 ( 0.000 0.000 2.124) 2.124 3.995 ( 0.000 0.000 -1.184) 1.184 4.375 ( 0.000 0.000 0.636) 0.636 4.375 ( -0.000 0.000 0.636) 0.636 4.389 ( 0.000 0.000 -0.726) 0.726 4.389 ( -0.000 0.000 -0.726) 0.726 4.425 ( 0.000 0.000 1.580) 1.580 4.458 ( 0.000 0.000 -1.541) 1.541 9.454 ( -0.000 0.000 2.252) 2.252 9.454 ( 0.000 0.000 2.252) 2.252 9.502 ( 0.000 0.000 -2.218) 2.218 9.502 ( 0.000 0.000 -2.218) 2.218 9.546 ( -0.000 0.000 0.163) 0.163 9.546 ( 0.000 0.000 0.163) 0.163 9.554 ( 0.000 0.000 -0.539) 0.539 9.554 ( 0.000 0.000 -0.539) 0.539 9.658 ( -0.000 0.000 0.684) 0.684 9.658 ( 0.000 0.000 0.684) 0.684 9.668 ( 0.000 0.000 -0.260) 0.260 9.668 ( 0.000 0.000 -0.260) 0.260 9.687 ( 0.000 -0.000 2.592) 2.592 9.728 ( 0.000 0.000 -0.269) 0.269 9.798 ( 0.000 0.000 -1.239) 1.239 9.819 ( 0.000 -0.000 -2.138) 2.138 10.154 ( 0.000 0.000 2.589) 2.589 10.179 ( 0.000 -0.000 0.016) 0.016 10.390 ( -0.000 0.000 0.317) 0.317 10.390 ( -0.000 0.000 0.317) 0.317 10.397 ( -0.000 0.000 -0.362) 0.362 10.397 ( 0.000 0.000 -0.362) 0.362 10.732 ( 0.000 -0.000 -0.175) 0.175 10.743 ( 0.000 0.000 -1.211) 1.211 ======================= Grid point 87 (16/21) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( -2.572 -1.485 11.041) 11.433 0.460 ( 1.493 0.862 8.119) 8.300 0.578 ( -2.260 -1.305 -7.093) 7.557 0.596 ( -1.783 -1.030 -3.916) 4.424 0.711 ( 1.372 0.792 2.058) 2.597 0.719 ( 2.494 1.440 0.501) 2.923 0.783 ( 0.746 0.431 -1.577) 1.797 0.802 ( 1.959 1.131 -4.819) 5.323 0.863 ( 6.284 3.628 6.591) 9.803 1.000 ( -0.333 -0.192 -4.888) 4.903 1.184 ( -4.106 -2.371 -0.892) 4.825 1.193 ( -3.530 -2.038 -1.472) 4.334 1.266 ( -2.910 -1.680 -0.285) 3.373 1.305 ( -2.215 -1.279 -2.195) 3.370 1.323 ( -0.088 -0.051 1.064) 1.069 1.336 ( 0.295 0.170 0.428) 0.547 1.356 ( -2.036 -1.176 -0.758) 2.471 1.371 ( -0.670 -0.387 -1.308) 1.520 1.381 ( -0.618 -0.357 -0.109) 0.721 1.409 ( -0.932 -0.538 -2.588) 2.803 1.480 ( 2.050 1.184 -0.326) 2.390 1.494 ( 1.527 0.882 -1.465) 2.293 1.644 ( 0.495 0.286 1.364) 1.479 1.675 ( 0.023 0.013 -1.538) 1.538 1.820 ( 0.342 0.198 1.769) 1.813 1.836 ( 1.482 0.855 1.842) 2.514 1.861 ( 0.364 0.210 -2.164) 2.204 1.873 ( 1.038 0.599 -1.751) 2.122 2.041 ( 0.016 0.009 0.349) 0.349 2.051 ( 0.187 0.108 -0.695) 0.728 2.059 ( 0.376 0.217 0.046) 0.437 2.064 ( 0.797 0.460 -0.549) 1.072 2.085 ( 1.775 1.025 0.060) 2.050 2.090 ( 2.286 1.320 -0.567) 2.700 2.224 ( -0.329 -0.190 0.807) 0.892 2.236 ( 0.470 0.271 -0.286) 0.613 2.274 ( -1.411 -0.815 0.603) 1.737 2.278 ( -1.116 -0.645 0.168) 1.300 2.296 ( 0.304 0.175 1.290) 1.336 2.315 ( 1.353 0.781 -0.752) 1.733 2.437 ( -0.849 -0.490 1.710) 1.971 2.448 ( -0.249 -0.144 0.365) 0.464 2.826 ( -2.247 -1.297 1.677) 3.090 2.847 ( -4.841 -2.795 -0.039) 5.590 2.868 ( 0.204 0.118 2.305) 2.317 2.894 ( 0.620 0.358 2.441) 2.544 2.918 ( -0.276 -0.159 -1.992) 2.017 2.942 ( 0.229 0.132 -1.903) 1.922 3.055 ( -0.425 -0.246 2.271) 2.324 3.090 ( -0.897 -0.518 -0.988) 1.431 3.134 ( 2.089 1.206 0.218) 2.422 3.145 ( 4.232 2.443 -0.813) 4.954 3.221 ( -4.074 -2.352 0.652) 4.750 3.223 ( -1.735 -1.002 0.090) 2.005 3.765 ( -4.316 -2.492 1.123) 5.109 3.793 ( -4.809 -2.777 -1.396) 5.726 3.844 ( -0.552 -0.319 1.867) 1.973 3.886 ( -0.319 -0.184 -2.111) 2.143 4.057 ( 4.925 2.843 1.767) 5.955 4.091 ( 4.966 2.867 -1.367) 5.894 4.373 ( -0.381 -0.220 0.832) 0.941 4.382 ( 0.195 0.112 0.134) 0.261 4.402 ( 1.152 0.665 -0.063) 1.332 4.415 ( 2.335 1.348 -1.531) 3.100 4.436 ( 0.739 0.427 0.198) 0.876 4.450 ( -0.474 -0.274 -1.064) 1.196 9.459 ( 0.334 0.193 2.213) 2.246 9.460 ( 0.464 0.268 2.203) 2.267 9.504 ( 0.144 0.083 -1.957) 1.964 9.505 ( 0.182 0.105 -1.911) 1.922 9.547 ( 0.091 0.053 0.068) 0.125 9.548 ( 0.145 0.084 -0.042) 0.173 9.555 ( 0.060 0.034 -0.560) 0.564 9.556 ( 0.157 0.091 -0.607) 0.633 9.644 ( -1.015 -0.586 1.483) 1.890 9.655 ( -0.279 -0.161 0.594) 0.676 9.662 ( -0.374 -0.216 -0.202) 0.477 9.663 ( -0.273 -0.158 -0.128) 0.340 9.698 ( 0.556 0.321 1.569) 1.696 9.727 ( -0.042 -0.024 -0.184) 0.190 9.785 ( -1.002 -0.579 -1.524) 1.913 9.795 ( -1.717 -0.991 -1.474) 2.471 10.133 ( -1.459 -0.842 2.176) 2.752 10.143 ( -2.206 -1.273 1.384) 2.899 10.393 ( 0.102 0.059 0.139) 0.182 10.397 ( 0.087 0.050 -0.217) 0.239 10.417 ( 1.834 1.059 0.660) 2.219 10.437 ( 2.561 1.479 -1.363) 3.256 10.729 ( -0.267 -0.154 -0.282) 0.418 10.738 ( -0.425 -0.245 -1.124) 1.226 ======================= Grid point 88 (17/21) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 6.371 3.679 4.296) 8.520 0.509 ( 2.514 1.452 3.510) 4.555 0.558 ( 0.767 0.443 -6.489) 6.549 0.569 ( -0.372 -0.215 -1.886) 1.935 0.730 ( -0.512 -0.296 2.781) 2.843 0.761 ( -1.290 -0.745 -1.002) 1.795 0.765 ( -0.839 -0.484 -1.540) 1.819 0.833 ( 0.613 0.354 -5.445) 5.491 0.978 ( 3.007 1.736 1.336) 3.721 0.988 ( -0.244 -0.141 -0.056) 0.287 1.115 ( -1.505 -0.869 0.571) 1.829 1.130 ( -1.824 -1.053 -1.021) 2.340 1.209 ( -1.797 -1.038 -0.446) 2.123 1.247 ( -1.788 -1.033 -3.664) 4.206 1.300 ( -1.565 -0.903 1.317) 2.236 1.327 ( -1.367 -0.789 -0.633) 1.700 1.339 ( 0.203 0.117 0.867) 0.898 1.356 ( -1.102 -0.636 -0.537) 1.381 1.362 ( -0.283 -0.163 -0.358) 0.485 1.377 ( -1.027 -0.593 -1.023) 1.566 1.508 ( 0.549 0.317 -0.290) 0.697 1.523 ( 0.933 0.538 -1.556) 1.893 1.658 ( 0.562 0.324 0.906) 1.114 1.676 ( -0.005 -0.003 -0.806) 0.806 1.830 ( 0.479 0.276 1.977) 2.053 1.868 ( 1.092 0.630 1.424) 1.902 1.873 ( 0.554 0.320 -1.951) 2.053 1.892 ( 0.483 0.279 -0.709) 0.902 2.041 ( -0.170 -0.098 0.736) 0.762 2.055 ( -0.148 -0.086 -0.223) 0.281 2.059 ( -0.114 -0.066 -0.054) 0.142 2.076 ( 0.002 0.001 -1.173) 1.173 2.129 ( 1.670 0.964 0.219) 1.940 2.141 ( 1.620 0.935 -0.955) 2.100 2.235 ( 0.746 0.431 1.418) 1.659 2.246 ( -0.637 -0.368 0.483) 0.880 2.258 ( 0.821 0.474 -0.103) 0.953 2.265 ( 1.276 0.736 -1.152) 1.870 2.309 ( 0.763 0.440 2.187) 2.358 2.345 ( 1.077 0.622 -1.165) 1.704 2.405 ( -1.817 -1.049 2.419) 3.202 2.433 ( -1.139 -0.657 -0.377) 1.368 2.743 ( -3.532 -2.039 1.176) 4.244 2.767 ( -2.546 -1.470 -1.240) 3.191 2.877 ( 0.495 0.286 1.846) 1.932 2.904 ( 0.291 0.168 0.600) 0.688 2.916 ( 0.095 0.055 0.552) 0.563 2.951 ( 0.331 0.191 -1.196) 1.255 3.040 ( -0.899 -0.519 1.403) 1.746 3.062 ( -1.238 -0.715 -0.645) 1.568 3.139 ( -2.153 -1.243 2.502) 3.527 3.179 ( -0.553 -0.319 -0.528) 0.829 3.188 ( 0.964 0.557 1.107) 1.570 3.230 ( 2.464 1.422 -1.913) 3.428 3.689 ( -2.074 -1.197 0.576) 2.463 3.706 ( -2.437 -1.407 -0.965) 2.975 3.827 ( -0.826 -0.477 1.868) 2.097 3.868 ( -1.060 -0.612 -2.026) 2.367 4.140 ( 2.126 1.228 1.894) 3.101 4.180 ( 2.522 1.456 -1.920) 3.488 4.368 ( -0.025 -0.014 1.006) 1.007 4.386 ( 0.110 0.064 -0.599) 0.613 4.428 ( 0.562 0.324 0.714) 0.965 4.438 ( 0.342 0.197 -0.047) 0.397 4.453 ( 0.700 0.404 -0.605) 1.009 4.473 ( 1.724 0.995 -2.548) 3.233 9.467 ( 0.338 0.195 2.109) 2.144 9.475 ( 0.810 0.468 2.008) 2.215 9.506 ( -0.116 -0.067 -0.543) 0.559 9.507 ( 0.071 0.041 -1.431) 1.433 9.549 ( 0.102 0.059 -0.202) 0.234 9.550 ( 0.091 0.052 -0.541) 0.551 9.556 ( 0.006 0.004 -0.625) 0.625 9.559 ( 0.059 0.034 -0.882) 0.885 9.624 ( -0.517 -0.298 1.764) 1.862 9.647 ( -0.358 -0.207 0.274) 0.496 9.652 ( -0.398 -0.230 -0.317) 0.559 9.657 ( -0.260 -0.150 -0.112) 0.320 9.708 ( 0.337 0.195 1.132) 1.197 9.727 ( -0.003 -0.002 -0.090) 0.090 9.758 ( -1.161 -0.670 -1.151) 1.766 9.762 ( -0.899 -0.519 -1.728) 2.016 10.100 ( -1.157 -0.668 1.898) 2.321 10.102 ( -1.208 -0.697 1.872) 2.335 10.395 ( 0.106 0.061 0.081) 0.147 10.399 ( 0.046 0.027 -0.218) 0.224 10.459 ( 1.495 0.863 1.099) 2.047 10.487 ( 1.532 0.885 -1.584) 2.375 10.722 ( -0.304 -0.175 -0.500) 0.610 10.727 ( -0.452 -0.261 -0.989) 1.119 ======================= Grid point 89 (18/21) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -0.000 -0.000 1.261) 1.261 0.557 ( 0.000 0.000 -0.030) 0.030 0.575 ( 0.000 0.000 -1.949) 1.949 0.604 ( -0.000 -0.000 -4.904) 4.904 0.623 ( 0.000 0.000 2.616) 2.616 0.740 ( 0.000 0.000 -6.850) 6.850 0.750 ( 0.000 0.000 4.291) 4.291 0.846 ( 0.000 0.000 -4.741) 4.741 0.986 ( 0.000 0.000 1.487) 1.487 1.010 ( 0.000 0.000 -0.651) 0.651 1.099 ( 0.000 0.000 0.555) 0.555 1.110 ( 0.000 0.000 -0.754) 0.754 1.188 ( 0.000 0.000 0.283) 0.283 1.224 ( 0.000 0.000 -2.578) 2.578 1.283 ( 0.000 0.000 0.407) 0.407 1.303 ( 0.000 0.000 -1.758) 1.758 1.340 ( -0.000 -0.000 0.720) 0.720 1.346 ( 0.000 0.000 0.479) 0.479 1.361 ( 0.000 0.000 0.092) 0.092 1.365 ( 0.000 0.000 -0.489) 0.489 1.515 ( 0.000 0.000 0.296) 0.296 1.532 ( 0.000 0.000 -1.776) 1.776 1.666 ( 0.000 0.000 0.554) 0.554 1.675 ( 0.000 0.000 -0.265) 0.265 1.837 ( 0.000 0.000 2.157) 2.157 1.880 ( 0.000 0.000 -1.877) 1.877 1.882 ( 0.000 0.000 1.217) 1.217 1.897 ( 0.000 0.000 -0.138) 0.138 2.035 ( 0.000 0.000 1.480) 1.480 2.050 ( 0.000 0.000 0.214) 0.214 2.061 ( 0.000 0.000 -0.737) 0.737 2.071 ( 0.000 0.000 -1.899) 1.899 2.150 ( 0.000 0.000 0.052) 0.052 2.158 ( 0.000 0.000 -0.722) 0.722 2.238 ( 0.000 0.000 0.318) 0.318 2.241 ( 0.000 0.000 0.342) 0.342 2.285 ( 0.000 0.000 0.488) 0.488 2.290 ( 0.000 0.000 0.330) 0.330 2.328 ( 0.000 0.000 1.586) 1.586 2.358 ( 0.000 0.000 -0.996) 0.996 2.372 ( -0.000 -0.000 2.594) 2.594 2.410 ( 0.000 0.000 -0.889) 0.889 2.700 ( 0.000 0.000 1.193) 1.193 2.733 ( 0.000 0.000 -2.121) 2.121 2.886 ( 0.000 0.000 1.518) 1.518 2.909 ( 0.000 0.000 -0.812) 0.812 2.916 ( 0.000 0.000 2.650) 2.650 2.954 ( 0.000 0.000 -0.737) 0.737 3.026 ( 0.000 0.000 1.468) 1.468 3.045 ( 0.000 0.000 -0.506) 0.506 3.119 ( 0.000 0.000 1.779) 1.779 3.161 ( 0.000 0.000 -2.034) 2.034 3.209 ( 0.000 0.000 2.575) 2.575 3.259 ( 0.000 0.000 -2.053) 2.053 3.667 ( 0.000 0.000 0.392) 0.392 3.680 ( 0.000 0.000 -0.729) 0.729 3.815 ( 0.000 0.000 1.649) 1.649 3.852 ( 0.000 0.000 -1.775) 1.775 4.163 ( 0.000 0.000 2.037) 2.037 4.208 ( 0.000 0.000 -2.298) 2.298 4.368 ( 0.000 0.000 0.861) 0.861 4.387 ( 0.000 0.000 -0.873) 0.873 4.431 ( 0.000 0.000 0.958) 0.958 4.447 ( 0.000 0.000 0.215) 0.215 4.463 ( 0.000 0.000 -0.320) 0.320 4.494 ( 0.000 0.000 -2.625) 2.625 9.472 ( 0.000 0.000 2.043) 2.043 9.494 ( 0.000 0.000 1.363) 1.363 9.496 ( -0.000 -0.000 1.262) 1.262 9.508 ( 0.000 0.000 -1.226) 1.226 9.551 ( 0.000 0.000 -0.332) 0.332 9.552 ( 0.000 0.000 -0.901) 0.901 9.555 ( 0.000 0.000 -0.924) 0.924 9.559 ( 0.000 0.000 -1.009) 1.009 9.619 ( 0.000 0.000 1.561) 1.561 9.642 ( 0.000 0.000 0.264) 0.264 9.647 ( 0.000 0.000 -0.376) 0.376 9.653 ( 0.000 0.000 -0.204) 0.204 9.713 ( 0.000 0.000 1.084) 1.084 9.727 ( 0.000 0.000 -0.091) 0.091 9.744 ( 0.000 0.000 -1.262) 1.262 9.751 ( 0.000 0.000 -1.737) 1.737 10.086 ( 0.000 0.000 1.892) 1.892 10.087 ( 0.000 0.000 1.827) 1.827 10.397 ( 0.000 0.000 0.024) 0.024 10.399 ( 0.000 0.000 -0.167) 0.167 10.478 ( 0.000 0.000 1.169) 1.169 10.505 ( 0.000 0.000 -1.422) 1.422 10.718 ( 0.000 0.000 -0.613) 0.613 10.721 ( 0.000 0.000 -0.936) 0.936 ======================= Grid point 94 (19/21) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 2.471 4.279 6.124) 7.869 0.504 ( 1.489 2.578 4.430) 5.338 0.538 ( -0.172 -0.298 -4.682) 4.695 0.608 ( 0.062 0.108 -3.544) 3.546 0.694 ( -0.587 -1.017 -0.814) 1.429 0.715 ( -0.302 -0.523 -1.437) 1.559 0.832 ( 1.112 1.927 -0.815) 2.369 0.842 ( 0.635 1.100 -1.812) 2.213 0.949 ( 2.363 4.092 2.786) 5.486 0.993 ( -0.288 -0.499 -1.517) 1.623 1.119 ( -2.017 -3.494 -0.350) 4.049 1.129 ( -1.723 -2.984 -1.679) 3.833 1.229 ( -0.934 -1.617 -0.648) 1.977 1.252 ( -1.701 -2.947 -2.340) 4.129 1.319 ( -0.056 -0.097 1.174) 1.179 1.337 ( 0.005 0.009 0.469) 0.469 1.349 ( -0.242 -0.418 0.400) 0.627 1.353 ( -0.472 -0.818 -0.767) 1.217 1.374 ( -0.279 -0.483 -0.279) 0.624 1.398 ( -0.518 -0.897 -2.057) 2.303 1.495 ( 0.092 0.159 -0.968) 0.985 1.498 ( -0.190 -0.329 -1.104) 1.167 1.654 ( 0.336 0.582 1.020) 1.221 1.675 ( -0.005 -0.009 -1.014) 1.014 1.827 ( 0.241 0.417 1.817) 1.879 1.861 ( 0.763 1.321 1.575) 2.193 1.868 ( 0.257 0.446 -1.996) 2.061 1.889 ( 0.383 0.663 -0.919) 1.196 2.045 ( 0.191 0.331 0.483) 0.615 2.055 ( 0.155 0.268 -0.328) 0.451 2.072 ( 0.263 0.455 -0.145) 0.545 2.074 ( 0.193 0.334 -0.567) 0.686 2.111 ( 0.738 1.279 0.158) 1.485 2.122 ( 0.851 1.474 -1.004) 1.976 2.227 ( 0.406 0.703 1.068) 1.341 2.247 ( 0.368 0.638 -0.629) 0.968 2.257 ( -0.175 -0.302 0.622) 0.713 2.267 ( 0.077 0.133 -0.262) 0.304 2.303 ( 0.387 0.670 1.990) 2.135 2.337 ( 0.748 1.296 -1.244) 1.946 2.418 ( -0.825 -1.428 2.252) 2.792 2.441 ( -0.375 -0.649 -0.112) 0.758 2.766 ( -2.411 -4.176 0.811) 4.890 2.779 ( -1.726 -2.989 -0.460) 3.481 2.887 ( 0.612 1.060 2.347) 2.647 2.892 ( -0.266 -0.461 1.815) 1.892 2.930 ( -0.262 -0.454 -1.359) 1.456 2.931 ( 0.530 0.919 -1.310) 1.685 3.048 ( -0.434 -0.751 1.389) 1.638 3.071 ( -0.799 -1.384 -0.788) 1.782 3.151 ( -1.276 -2.210 2.611) 3.651 3.176 ( 0.814 1.410 1.772) 2.406 3.190 ( -0.742 -1.286 -1.222) 1.923 3.213 ( 1.587 2.750 -1.769) 3.634 3.709 ( -1.377 -2.386 0.593) 2.818 3.725 ( -1.671 -2.894 -0.875) 3.455 3.833 ( -0.593 -1.027 1.600) 1.992 3.868 ( -0.839 -1.454 -1.759) 2.431 4.126 ( 1.686 2.921 1.389) 3.648 4.155 ( 1.527 2.644 -1.262) 3.304 4.374 ( 0.170 0.294 1.010) 1.065 4.391 ( 0.552 0.955 -0.306) 1.145 4.421 ( 0.506 0.876 0.514) 1.135 4.443 ( -0.095 -0.164 -0.165) 0.251 4.447 ( 0.510 0.883 -1.129) 1.521 4.454 ( 0.964 1.669 -2.174) 2.906 9.467 ( 0.322 0.558 2.117) 2.213 9.468 ( 0.326 0.565 2.114) 2.213 9.506 ( -0.007 -0.012 -1.099) 1.099 9.508 ( 0.134 0.233 -1.538) 1.562 9.549 ( -0.039 -0.067 -0.345) 0.353 9.549 ( 0.093 0.162 -0.136) 0.231 9.557 ( 0.103 0.179 -0.648) 0.680 9.558 ( 0.009 0.015 -0.731) 0.731 9.629 ( -0.383 -0.664 1.765) 1.924 9.649 ( -0.245 -0.425 0.461) 0.673 9.655 ( -0.270 -0.468 -0.430) 0.691 9.658 ( -0.174 -0.301 -0.060) 0.353 9.706 ( 0.238 0.413 1.188) 1.280 9.727 ( -0.008 -0.014 -0.106) 0.108 9.767 ( -0.842 -1.458 -1.074) 1.997 9.767 ( -0.605 -1.047 -1.783) 2.155 10.108 ( -0.782 -1.354 1.906) 2.466 10.110 ( -0.908 -1.573 1.870) 2.607 10.395 ( 0.040 0.069 0.049) 0.093 10.397 ( -0.011 -0.019 -0.158) 0.160 10.450 ( 1.063 1.841 1.019) 2.358 10.477 ( 1.146 1.985 -1.625) 2.810 10.723 ( -0.193 -0.335 -0.442) 0.587 10.730 ( -0.292 -0.506 -1.021) 1.177 ======================= Grid point 95 (20/21) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 4.310 5.021 0.134) 6.618 0.543 ( 3.150 1.587 -0.109) 3.529 0.569 ( 0.557 2.399 0.416) 2.498 0.602 ( -0.789 0.908 -2.273) 2.572 0.666 ( -2.526 -2.014 -2.458) 4.060 0.716 ( 1.570 -2.632 -5.523) 6.316 0.802 ( -3.871 2.286 2.405) 5.098 0.855 ( -0.388 0.276 -2.202) 2.253 0.976 ( -0.336 -1.455 1.473) 2.097 1.004 ( 1.035 0.509 -0.777) 1.391 1.070 ( 0.075 -2.650 0.117) 2.654 1.094 ( 0.615 -2.168 -2.097) 3.078 1.211 ( -0.816 0.937 -0.209) 1.260 1.221 ( 0.024 -0.488 -1.200) 1.296 1.305 ( -1.506 0.539 0.769) 1.775 1.320 ( -1.098 -0.166 -0.558) 1.243 1.347 ( 0.056 0.830 0.759) 1.126 1.354 ( 0.002 0.522 0.357) 0.633 1.364 ( -0.436 0.028 -0.160) 0.465 1.373 ( -1.490 0.234 -0.713) 1.669 1.488 ( 1.002 -1.947 -0.519) 2.250 1.501 ( 1.422 -2.339 -1.620) 3.181 1.665 ( 0.268 0.335 0.605) 0.741 1.674 ( -0.041 -0.136 -0.319) 0.349 1.835 ( 0.227 0.174 1.922) 1.943 1.875 ( 0.305 -0.010 -1.936) 1.960 1.882 ( 0.374 0.638 1.245) 1.448 1.896 ( 0.079 0.042 0.040) 0.098 2.048 ( -0.552 0.659 1.019) 1.333 2.056 ( -0.149 0.101 0.380) 0.420 2.070 ( -0.596 0.957 -0.559) 1.258 2.080 ( -0.330 0.652 -1.364) 1.548 2.129 ( 1.098 -0.885 -0.079) 1.412 2.137 ( 0.819 -1.338 -0.818) 1.769 2.239 ( 0.282 0.479 0.104) 0.566 2.252 ( -0.145 0.325 -0.631) 0.724 2.280 ( 1.239 1.741 1.199) 2.450 2.292 ( 0.571 1.250 1.280) 1.878 2.324 ( 0.836 1.300 0.879) 1.779 2.358 ( 0.208 0.479 -1.352) 1.450 2.382 ( -1.411 -1.114 2.846) 3.366 2.421 ( -0.965 -0.570 -0.692) 1.317 2.704 ( -1.157 -1.328 0.717) 1.901 2.727 ( -0.700 -2.105 -1.539) 2.700 2.881 ( -0.091 -0.373 1.530) 1.578 2.905 ( 0.290 0.129 -0.217) 0.384 2.926 ( 0.004 0.722 1.318) 1.503 2.953 ( 0.487 0.321 -0.648) 0.872 3.023 ( -0.634 -1.169 1.775) 2.217 3.042 ( -0.579 -1.320 -0.381) 1.491 3.127 ( -0.256 0.337 1.308) 1.375 3.161 ( -0.632 -0.968 -1.679) 2.039 3.205 ( 0.601 0.552 2.531) 2.659 3.256 ( 0.709 0.935 -2.164) 2.462 3.682 ( -0.806 0.599 0.330) 1.057 3.692 ( -0.743 0.234 -0.575) 0.968 3.810 ( -0.318 -1.185 1.324) 1.806 3.837 ( -0.125 -2.310 -1.176) 2.595 4.160 ( 0.374 0.602 1.243) 1.431 4.187 ( 1.157 -0.645 -1.314) 1.865 4.384 ( -0.346 1.496 1.059) 1.865 4.408 ( -0.441 1.747 -1.031) 2.076 4.433 ( 0.238 0.269 0.939) 1.005 4.442 ( 0.018 0.138 0.452) 0.473 4.461 ( 0.370 0.337 -1.025) 1.141 4.480 ( 1.025 -0.390 -2.519) 2.747 9.475 ( -0.061 0.559 1.994) 2.072 9.484 ( 0.831 0.376 1.781) 2.000 9.500 ( -0.394 -0.475 0.598) 0.860 9.512 ( -0.078 0.267 -0.987) 1.025 9.548 ( 0.134 -0.135 -0.891) 0.911 9.552 ( 0.087 -0.015 -0.689) 0.695 9.556 ( -0.131 -0.071 -0.718) 0.733 9.561 ( 0.027 0.146 -0.811) 0.825 9.622 ( -0.132 0.154 1.486) 1.500 9.640 ( -0.106 -0.459 0.676) 0.824 9.647 ( -0.144 -0.157 -0.639) 0.674 9.653 ( -0.078 -0.267 -0.261) 0.381 9.712 ( 0.110 0.168 1.058) 1.077 9.727 ( 0.004 0.016 -0.127) 0.128 9.745 ( -0.383 -0.435 -1.227) 1.357 9.750 ( -0.250 -0.554 -1.731) 1.835 10.087 ( -0.378 -0.535 1.870) 1.981 10.088 ( -0.338 -0.565 1.844) 1.958 10.395 ( 0.063 -0.052 0.001) 0.081 10.397 ( 0.081 -0.160 -0.110) 0.210 10.479 ( 0.434 0.896 1.138) 1.512 10.506 ( 0.410 0.813 -1.422) 1.689 10.718 ( -0.107 -0.152 -0.627) 0.654 10.721 ( -0.165 -0.280 -0.920) 0.976 ======================= Grid point 101 (21/21) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -0.000 -0.000 2.013) 2.013 0.596 ( -0.151 -0.261 -0.450) 0.541 0.596 ( 0.151 0.261 -0.450) 0.541 0.651 ( -1.108 -1.919 -2.917) 3.663 0.651 ( 1.108 1.919 -2.917) 3.663 0.656 ( 0.000 0.000 -8.783) 8.783 0.852 ( -0.538 -0.931 1.586) 1.916 0.852 ( 0.538 0.931 1.586) 1.916 0.938 ( -0.000 -0.000 3.514) 3.514 1.002 ( -0.000 -0.000 -2.436) 2.436 1.052 ( -0.625 -1.083 -2.587) 2.873 1.052 ( 0.625 1.083 -2.587) 2.873 1.225 ( -0.053 -0.092 0.195) 0.222 1.225 ( 0.053 0.092 0.195) 0.222 1.307 ( -0.000 -0.000 1.242) 1.242 1.319 ( -0.000 -0.000 -0.196) 0.196 1.360 ( -0.066 -0.114 0.533) 0.549 1.360 ( 0.066 0.114 0.533) 0.549 1.364 ( 0.000 0.000 0.888) 0.888 1.385 ( -0.000 -0.000 -0.631) 0.631 1.462 ( -0.276 -0.478 -1.570) 1.665 1.462 ( 0.276 0.478 -1.570) 1.665 1.670 ( -0.122 -0.212 0.185) 0.307 1.670 ( 0.122 0.212 0.185) 0.307 1.837 ( -0.000 -0.000 1.792) 1.792 1.875 ( -0.000 -0.000 -1.963) 1.963 1.893 ( -0.178 -0.308 0.847) 0.919 1.893 ( 0.178 0.308 0.847) 0.919 2.056 ( -0.052 -0.090 0.531) 0.541 2.056 ( 0.052 0.090 0.531) 0.541 2.093 ( -0.000 -0.000 0.321) 0.321 2.104 ( 0.000 0.000 -0.755) 0.755 2.104 ( -0.082 -0.142 -0.913) 0.928 2.104 ( 0.082 0.142 -0.913) 0.928 2.250 ( -0.218 -0.377 -0.860) 0.964 2.250 ( 0.218 0.377 -0.860) 0.964 2.304 ( -0.058 -0.101 2.532) 2.535 2.304 ( 0.058 0.101 2.532) 2.535 2.355 ( -0.508 -0.880 -1.433) 1.757 2.355 ( 0.508 0.880 -1.433) 1.757 2.367 ( -0.000 -0.000 3.675) 3.675 2.413 ( -0.000 -0.000 -0.862) 0.862 2.697 ( -0.321 -0.556 -0.498) 0.812 2.697 ( 0.321 0.556 -0.498) 0.812 2.876 ( -0.000 -0.000 1.313) 1.313 2.903 ( -0.000 -0.000 -1.322) 1.322 2.947 ( -0.501 -0.868 1.084) 1.477 2.947 ( 0.501 0.868 1.084) 1.477 3.017 ( -0.403 -0.698 0.746) 1.098 3.017 ( 0.403 0.698 0.746) 1.098 3.143 ( -0.469 -0.812 -0.653) 1.143 3.143 ( 0.469 0.812 -0.653) 1.143 3.209 ( -0.000 -0.000 2.794) 2.794 3.265 ( -0.000 -0.000 -2.397) 2.397 3.696 ( -0.000 -0.000 0.228) 0.228 3.703 ( -0.000 -0.000 -0.308) 0.308 3.797 ( -0.370 -0.640 0.208) 0.768 3.797 ( 0.370 0.640 0.208) 0.768 4.171 ( -0.340 -0.588 -0.039) 0.680 4.171 ( 0.340 0.588 -0.039) 0.680 4.414 ( -0.585 -1.014 1.041) 1.566 4.414 ( 0.585 1.014 1.041) 1.566 4.439 ( -0.000 -0.000 1.137) 1.137 4.459 ( -0.735 -1.273 -2.012) 2.492 4.459 ( 0.735 1.273 -2.012) 2.492 4.465 ( 0.000 0.000 -1.333) 1.333 9.488 ( -0.000 -0.000 1.814) 1.814 9.488 ( -0.207 -0.359 1.497) 1.553 9.488 ( 0.207 0.359 1.497) 1.553 9.515 ( -0.000 -0.000 -0.618) 0.618 9.548 ( -0.101 -0.175 -1.314) 1.330 9.548 ( 0.101 0.175 -1.314) 1.330 9.556 ( -0.000 -0.000 -0.326) 0.326 9.563 ( -0.000 -0.000 -0.775) 0.775 9.630 ( -0.266 -0.460 1.096) 1.218 9.630 ( 0.266 0.460 1.096) 1.218 9.648 ( -0.085 -0.147 -0.555) 0.580 9.648 ( 0.085 0.147 -0.555) 0.580 9.714 ( -0.000 -0.000 1.050) 1.050 9.727 ( -0.000 -0.000 -0.206) 0.206 9.743 ( -0.073 -0.126 -1.492) 1.499 9.743 ( 0.073 0.126 -1.492) 1.499 10.082 ( -0.007 -0.012 1.840) 1.840 10.082 ( 0.007 0.012 1.840) 1.840 10.395 ( -0.003 -0.004 -0.042) 0.043 10.395 ( 0.003 0.004 -0.042) 0.043 10.489 ( -0.000 -0.000 1.127) 1.127 10.515 ( -0.000 -0.000 -1.315) 1.315 10.717 ( -0.040 -0.070 -0.790) 0.794 10.717 ( 0.040 0.070 -0.790) 0.794 =================== 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 3/16200 10.0 7.456 7.456 5.888 0.000 0.000 -0.000 3/16200 20.0 2.224 2.224 1.866 0.000 0.000 -0.000 3/16200 30.0 1.255 1.255 1.082 0.000 0.000 -0.000 3/16200 40.0 0.865 0.865 0.758 0.000 0.000 -0.000 3/16200 50.0 0.658 0.658 0.584 0.000 0.000 -0.000 3/16200 60.0 0.531 0.531 0.476 0.000 0.000 -0.000 3/16200 70.0 0.446 0.446 0.402 0.000 0.000 -0.000 3/16200 80.0 0.385 0.385 0.349 0.000 0.000 -0.000 3/16200 90.0 0.338 0.338 0.309 0.000 0.000 -0.000 3/16200 100.0 0.302 0.302 0.278 0.000 0.000 -0.000 3/16200 110.0 0.273 0.273 0.253 0.000 0.000 -0.000 3/16200 120.0 0.249 0.249 0.232 0.000 0.000 -0.000 3/16200 130.0 0.229 0.229 0.215 0.000 0.000 -0.000 3/16200 140.0 0.212 0.212 0.200 0.000 0.000 -0.000 3/16200 150.0 0.198 0.198 0.188 0.000 0.000 -0.000 3/16200 160.0 0.185 0.185 0.176 0.000 0.000 -0.000 3/16200 170.0 0.174 0.174 0.167 0.000 0.000 -0.000 3/16200 180.0 0.164 0.164 0.158 0.000 0.000 -0.000 3/16200 190.0 0.155 0.155 0.150 0.000 0.000 -0.000 3/16200 200.0 0.147 0.147 0.143 0.000 0.000 -0.000 3/16200 210.0 0.140 0.140 0.137 0.000 0.000 -0.000 3/16200 220.0 0.134 0.134 0.131 0.000 0.000 -0.000 3/16200 230.0 0.128 0.128 0.125 0.000 0.000 -0.000 3/16200 240.0 0.123 0.123 0.121 0.000 0.000 -0.000 3/16200 250.0 0.118 0.118 0.116 0.000 0.000 -0.000 3/16200 260.0 0.113 0.113 0.112 0.000 0.000 -0.000 3/16200 270.0 0.109 0.109 0.108 0.000 0.000 -0.000 3/16200 280.0 0.105 0.105 0.104 0.000 0.000 -0.000 3/16200 290.0 0.101 0.101 0.101 0.000 0.000 -0.000 3/16200 300.0 0.098 0.098 0.098 0.000 0.000 -0.000 3/16200 310.0 0.095 0.095 0.095 0.000 0.000 -0.000 3/16200 320.0 0.092 0.092 0.092 0.000 0.000 -0.000 3/16200 330.0 0.089 0.089 0.089 0.000 0.000 -0.000 3/16200 340.0 0.086 0.086 0.087 0.000 0.000 -0.000 3/16200 350.0 0.084 0.084 0.085 0.000 0.000 -0.000 3/16200 360.0 0.082 0.082 0.082 0.000 0.000 -0.000 3/16200 370.0 0.079 0.079 0.080 0.000 0.000 -0.000 3/16200 380.0 0.077 0.077 0.078 0.000 0.000 -0.000 3/16200 390.0 0.075 0.075 0.076 0.000 0.000 -0.000 3/16200 400.0 0.073 0.073 0.075 0.000 0.000 -0.000 3/16200 410.0 0.072 0.072 0.073 0.000 0.000 -0.000 3/16200 420.0 0.070 0.070 0.071 0.000 0.000 -0.000 3/16200 430.0 0.068 0.068 0.070 0.000 0.000 -0.000 3/16200 440.0 0.067 0.067 0.068 0.000 0.000 -0.000 3/16200 450.0 0.065 0.065 0.067 0.000 0.000 -0.000 3/16200 460.0 0.064 0.064 0.065 0.000 0.000 -0.000 3/16200 470.0 0.063 0.063 0.064 0.000 0.000 -0.000 3/16200 480.0 0.061 0.061 0.063 0.000 0.000 -0.000 3/16200 490.0 0.060 0.060 0.061 0.000 0.000 -0.000 3/16200 500.0 0.059 0.059 0.060 0.000 0.000 -0.000 3/16200 510.0 0.058 0.058 0.059 0.000 0.000 -0.000 3/16200 520.0 0.057 0.057 0.058 0.000 0.000 -0.000 3/16200 530.0 0.055 0.055 0.057 0.000 0.000 -0.000 3/16200 540.0 0.054 0.054 0.056 0.000 0.000 -0.000 3/16200 550.0 0.053 0.053 0.055 0.000 0.000 -0.000 3/16200 560.0 0.053 0.053 0.054 0.000 0.000 -0.000 3/16200 570.0 0.052 0.052 0.053 0.000 0.000 -0.000 3/16200 580.0 0.051 0.051 0.052 0.000 0.000 -0.000 3/16200 590.0 0.050 0.050 0.051 0.000 0.000 -0.000 3/16200 600.0 0.049 0.049 0.051 0.000 0.000 -0.000 3/16200 610.0 0.048 0.048 0.050 0.000 0.000 -0.000 3/16200 620.0 0.047 0.047 0.049 0.000 0.000 -0.000 3/16200 630.0 0.047 0.047 0.048 0.000 0.000 -0.000 3/16200 640.0 0.046 0.046 0.048 0.000 0.000 -0.000 3/16200 650.0 0.045 0.045 0.047 0.000 0.000 -0.000 3/16200 660.0 0.045 0.045 0.046 0.000 0.000 -0.000 3/16200 670.0 0.044 0.044 0.046 0.000 0.000 -0.000 3/16200 680.0 0.043 0.043 0.045 0.000 0.000 -0.000 3/16200 690.0 0.043 0.043 0.044 0.000 0.000 -0.000 3/16200 700.0 0.042 0.042 0.044 0.000 0.000 -0.000 3/16200 710.0 0.041 0.041 0.043 0.000 0.000 -0.000 3/16200 720.0 0.041 0.041 0.042 0.000 0.000 -0.000 3/16200 730.0 0.040 0.040 0.042 0.000 0.000 -0.000 3/16200 740.0 0.040 0.040 0.041 0.000 0.000 -0.000 3/16200 750.0 0.039 0.039 0.041 0.000 0.000 -0.000 3/16200 760.0 0.039 0.039 0.040 0.000 0.000 -0.000 3/16200 770.0 0.038 0.038 0.040 0.000 0.000 -0.000 3/16200 780.0 0.038 0.038 0.039 0.000 0.000 -0.000 3/16200 790.0 0.037 0.037 0.039 0.000 0.000 -0.000 3/16200 800.0 0.037 0.037 0.038 0.000 0.000 -0.000 3/16200 810.0 0.036 0.036 0.038 0.000 0.000 -0.000 3/16200 820.0 0.036 0.036 0.037 0.000 0.000 -0.000 3/16200 830.0 0.035 0.035 0.037 0.000 0.000 -0.000 3/16200 840.0 0.035 0.035 0.037 0.000 0.000 -0.000 3/16200 850.0 0.035 0.035 0.036 0.000 0.000 -0.000 3/16200 860.0 0.034 0.034 0.036 0.000 0.000 -0.000 3/16200 870.0 0.034 0.034 0.035 0.000 0.000 -0.000 3/16200 880.0 0.033 0.033 0.035 0.000 0.000 -0.000 3/16200 890.0 0.033 0.033 0.035 0.000 0.000 -0.000 3/16200 900.0 0.033 0.033 0.034 0.000 0.000 -0.000 3/16200 910.0 0.032 0.032 0.034 0.000 0.000 -0.000 3/16200 920.0 0.032 0.032 0.033 0.000 0.000 -0.000 3/16200 930.0 0.032 0.032 0.033 0.000 0.000 -0.000 3/16200 940.0 0.031 0.031 0.033 0.000 0.000 -0.000 3/16200 950.0 0.031 0.031 0.032 0.000 0.000 -0.000 3/16200 960.0 0.031 0.031 0.032 0.000 0.000 -0.000 3/16200 970.0 0.030 0.030 0.032 0.000 0.000 -0.000 3/16200 980.0 0.030 0.030 0.031 0.000 0.000 -0.000 3/16200 990.0 0.030 0.030 0.031 0.000 0.000 -0.000 3/16200 1000.0 0.029 0.029 0.031 0.000 0.000 -0.000 3/16200 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:03:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|