----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:48:33]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.736860509963895 0.000000000000000 0.000000000000000 b -3.868430254981948 6.700317747165360 0.000000000000000 c 0.000000000000000 0.000000000000000 9.848042760000000 Atomic positions (fractional): *1 Hg 0.49731660706505 0.99463321413011 0.24210035801813 200.590 2 Hg 0.50268339293495 0.00536678586989 0.74210035801813 200.590 3 Hg 0.00536678586989 0.50268339293495 0.24210035801813 200.590 4 Hg 0.99463321413011 0.49731660706505 0.74210035801813 200.590 5 Hg 0.49731660706505 0.50268339293495 0.24210035801813 200.590 6 Hg 0.50268339293495 0.49731660706505 0.74210035801813 200.590 *7 As 0.00000000000000 0.00000000000000 0.23264274296228 74.922 8 As 0.00000000000000 0.00000000000000 0.73264274296228 74.922 *9 Se 0.30330612680800 0.15165306340400 0.36701527937547 78.960 10 Se 0.84834693659600 0.69669387319200 0.36701527937547 78.960 11 Se 0.84834693659600 0.15165306340400 0.36701527937547 78.960 12 Se 0.15165306340400 0.30330612680800 0.86701527937547 78.960 *13 Se 0.33333333333333 0.66666666666667 0.10260586023807 78.960 14 Se 0.15165306340400 0.84834693659600 0.86701527937547 78.960 15 Se 0.66666666666667 0.33333333333333 0.60260586023807 78.960 16 Se 0.69669387319200 0.84834693659600 0.86701527937547 78.960 *17 I 0.33333333333333 0.66666666666667 0.52202453461885 126.904 18 I 0.66666666666667 0.33333333333333 0.02202453461885 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.736860509963895 0.000000000000000 0.000000000000000 b -3.868430254981948 6.700317747165360 0.000000000000000 c 0.000000000000000 0.000000000000000 9.848042760000000 Atomic positions (fractional): *1 Hg 0.49731660706505 0.99463321413011 0.24210035801813 200.590 > 1 2 Hg 0.50268339293495 0.00536678586989 0.74210035801813 200.590 > 2 3 Hg 0.00536678586989 0.50268339293495 0.24210035801813 200.590 > 3 4 Hg 0.99463321413011 0.49731660706505 0.74210035801813 200.590 > 4 5 Hg 0.49731660706505 0.50268339293495 0.24210035801813 200.590 > 5 6 Hg 0.50268339293495 0.49731660706505 0.74210035801813 200.590 > 6 *7 As 0.00000000000000 0.00000000000000 0.23264274296228 74.922 > 7 8 As 0.00000000000000 0.00000000000000 0.73264274296228 74.922 > 8 *9 Se 0.30330612680800 0.15165306340400 0.36701527937547 78.960 > 9 10 Se 0.84834693659600 0.69669387319200 0.36701527937547 78.960 > 10 11 Se 0.84834693659600 0.15165306340400 0.36701527937547 78.960 > 11 12 Se 0.15165306340400 0.30330612680800 0.86701527937547 78.960 > 12 *13 Se 0.33333333333333 0.66666666666667 0.10260586023807 78.960 > 13 14 Se 0.15165306340400 0.84834693659600 0.86701527937547 78.960 > 14 15 Se 0.66666666666667 0.33333333333333 0.60260586023807 78.960 > 15 16 Se 0.69669387319200 0.84834693659600 0.86701527937547 78.960 > 16 *17 I 0.33333333333333 0.66666666666667 0.52202453461885 126.904 > 17 18 I 0.66666666666667 0.33333333333333 0.02202453461885 126.904 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.473721019927790 0.000000000000000 0.000000000000000 b -7.736860509963896 13.400635494330720 0.000000000000000 c 0.000000000000000 0.000000000000000 19.696085520000000 Atomic positions (fractional): *1 Hg 0.24865830353253 0.49731660706505 0.12105017900907 200.590 > 1 2 Hg 0.74865830353253 0.49731660706505 0.12105017900907 200.590 > 1 3 Hg 0.24865830353253 0.99731660706505 0.12105017900907 200.590 > 1 4 Hg 0.74865830353253 0.99731660706505 0.12105017900907 200.590 > 1 5 Hg 0.24865830353253 0.49731660706505 0.62105017900907 200.590 > 1 6 Hg 0.74865830353253 0.49731660706505 0.62105017900907 200.590 > 1 7 Hg 0.24865830353253 0.99731660706505 0.62105017900907 200.590 > 1 8 Hg 0.74865830353253 0.99731660706505 0.62105017900907 200.590 > 1 9 Hg 0.25134169646747 0.00268339293495 0.37105017900907 200.590 > 2 10 Hg 0.75134169646747 0.00268339293495 0.37105017900907 200.590 > 2 11 Hg 0.25134169646747 0.50268339293495 0.37105017900907 200.590 > 2 12 Hg 0.75134169646747 0.50268339293495 0.37105017900907 200.590 > 2 13 Hg 0.25134169646747 0.00268339293495 0.87105017900907 200.590 > 2 14 Hg 0.75134169646747 0.00268339293495 0.87105017900907 200.590 > 2 15 Hg 0.25134169646747 0.50268339293495 0.87105017900907 200.590 > 2 16 Hg 0.75134169646747 0.50268339293495 0.87105017900907 200.590 > 2 17 Hg 0.00268339293495 0.25134169646747 0.12105017900907 200.590 > 3 18 Hg 0.50268339293495 0.25134169646747 0.12105017900907 200.590 > 3 19 Hg 0.00268339293495 0.75134169646747 0.12105017900907 200.590 > 3 20 Hg 0.50268339293495 0.75134169646747 0.12105017900907 200.590 > 3 21 Hg 0.00268339293495 0.25134169646747 0.62105017900907 200.590 > 3 22 Hg 0.50268339293495 0.25134169646747 0.62105017900907 200.590 > 3 23 Hg 0.00268339293495 0.75134169646747 0.62105017900907 200.590 > 3 24 Hg 0.50268339293495 0.75134169646747 0.62105017900907 200.590 > 3 25 Hg 0.49731660706505 0.24865830353253 0.37105017900907 200.590 > 4 26 Hg 0.99731660706505 0.24865830353253 0.37105017900907 200.590 > 4 27 Hg 0.49731660706505 0.74865830353253 0.37105017900907 200.590 > 4 28 Hg 0.99731660706505 0.74865830353253 0.37105017900907 200.590 > 4 29 Hg 0.49731660706505 0.24865830353253 0.87105017900907 200.590 > 4 30 Hg 0.99731660706505 0.24865830353253 0.87105017900907 200.590 > 4 31 Hg 0.49731660706505 0.74865830353253 0.87105017900907 200.590 > 4 32 Hg 0.99731660706505 0.74865830353253 0.87105017900907 200.590 > 4 33 Hg 0.24865830353253 0.25134169646747 0.12105017900907 200.590 > 5 34 Hg 0.74865830353253 0.25134169646747 0.12105017900907 200.590 > 5 35 Hg 0.24865830353253 0.75134169646747 0.12105017900907 200.590 > 5 36 Hg 0.74865830353253 0.75134169646747 0.12105017900907 200.590 > 5 37 Hg 0.24865830353253 0.25134169646747 0.62105017900907 200.590 > 5 38 Hg 0.74865830353253 0.25134169646747 0.62105017900907 200.590 > 5 39 Hg 0.24865830353253 0.75134169646747 0.62105017900907 200.590 > 5 40 Hg 0.74865830353253 0.75134169646747 0.62105017900907 200.590 > 5 41 Hg 0.25134169646747 0.24865830353253 0.37105017900907 200.590 > 6 42 Hg 0.75134169646747 0.24865830353253 0.37105017900907 200.590 > 6 43 Hg 0.25134169646747 0.74865830353253 0.37105017900907 200.590 > 6 44 Hg 0.75134169646747 0.74865830353253 0.37105017900907 200.590 > 6 45 Hg 0.25134169646747 0.24865830353253 0.87105017900907 200.590 > 6 46 Hg 0.75134169646747 0.24865830353253 0.87105017900907 200.590 > 6 47 Hg 0.25134169646747 0.74865830353253 0.87105017900907 200.590 > 6 48 Hg 0.75134169646747 0.74865830353253 0.87105017900907 200.590 > 6 *49 As 0.00000000000000 0.00000000000000 0.11632137148114 74.922 > 7 50 As 0.50000000000000 0.00000000000000 0.11632137148114 74.922 > 7 51 As 0.00000000000000 0.50000000000000 0.11632137148114 74.922 > 7 52 As 0.50000000000000 0.50000000000000 0.11632137148114 74.922 > 7 53 As 0.00000000000000 0.00000000000000 0.61632137148114 74.922 > 7 54 As 0.50000000000000 0.00000000000000 0.61632137148114 74.922 > 7 55 As 0.00000000000000 0.50000000000000 0.61632137148114 74.922 > 7 56 As 0.50000000000000 0.50000000000000 0.61632137148114 74.922 > 7 57 As 0.00000000000000 0.00000000000000 0.36632137148114 74.922 > 8 58 As 0.50000000000000 0.00000000000000 0.36632137148114 74.922 > 8 59 As 0.00000000000000 0.50000000000000 0.36632137148114 74.922 > 8 60 As 0.50000000000000 0.50000000000000 0.36632137148114 74.922 > 8 61 As 0.00000000000000 0.00000000000000 0.86632137148114 74.922 > 8 62 As 0.50000000000000 0.00000000000000 0.86632137148114 74.922 > 8 63 As 0.00000000000000 0.50000000000000 0.86632137148114 74.922 > 8 64 As 0.50000000000000 0.50000000000000 0.86632137148114 74.922 > 8 *65 Se 0.15165306340400 0.07582653170200 0.18350763968774 78.960 > 9 66 Se 0.65165306340400 0.07582653170200 0.18350763968774 78.960 > 9 67 Se 0.15165306340400 0.57582653170200 0.18350763968774 78.960 > 9 68 Se 0.65165306340400 0.57582653170200 0.18350763968774 78.960 > 9 69 Se 0.15165306340400 0.07582653170200 0.68350763968774 78.960 > 9 70 Se 0.65165306340400 0.07582653170200 0.68350763968774 78.960 > 9 71 Se 0.15165306340400 0.57582653170200 0.68350763968774 78.960 > 9 72 Se 0.65165306340400 0.57582653170200 0.68350763968774 78.960 > 9 73 Se 0.42417346829800 0.34834693659600 0.18350763968774 78.960 > 10 74 Se 0.92417346829800 0.34834693659600 0.18350763968774 78.960 > 10 75 Se 0.42417346829800 0.84834693659600 0.18350763968774 78.960 > 10 76 Se 0.92417346829800 0.84834693659600 0.18350763968774 78.960 > 10 77 Se 0.42417346829800 0.34834693659600 0.68350763968774 78.960 > 10 78 Se 0.92417346829800 0.34834693659600 0.68350763968774 78.960 > 10 79 Se 0.42417346829800 0.84834693659600 0.68350763968774 78.960 > 10 80 Se 0.92417346829800 0.84834693659600 0.68350763968774 78.960 > 10 81 Se 0.42417346829800 0.07582653170200 0.18350763968774 78.960 > 11 82 Se 0.92417346829800 0.07582653170200 0.18350763968774 78.960 > 11 83 Se 0.42417346829800 0.57582653170200 0.18350763968774 78.960 > 11 84 Se 0.92417346829800 0.57582653170200 0.18350763968774 78.960 > 11 85 Se 0.42417346829800 0.07582653170200 0.68350763968774 78.960 > 11 86 Se 0.92417346829800 0.07582653170200 0.68350763968774 78.960 > 11 87 Se 0.42417346829800 0.57582653170200 0.68350763968774 78.960 > 11 88 Se 0.92417346829800 0.57582653170200 0.68350763968774 78.960 > 11 89 Se 0.07582653170200 0.15165306340400 0.43350763968774 78.960 > 12 90 Se 0.57582653170200 0.15165306340400 0.43350763968774 78.960 > 12 91 Se 0.07582653170200 0.65165306340400 0.43350763968774 78.960 > 12 92 Se 0.57582653170200 0.65165306340400 0.43350763968774 78.960 > 12 93 Se 0.07582653170200 0.15165306340400 0.93350763968774 78.960 > 12 94 Se 0.57582653170200 0.15165306340400 0.93350763968774 78.960 > 12 95 Se 0.07582653170200 0.65165306340400 0.93350763968774 78.960 > 12 96 Se 0.57582653170200 0.65165306340400 0.93350763968774 78.960 > 12 *97 Se 0.16666666666667 0.33333333333333 0.05130293011903 78.960 > 13 98 Se 0.66666666666667 0.33333333333333 0.05130293011903 78.960 > 13 99 Se 0.16666666666667 0.83333333333333 0.05130293011903 78.960 > 13 100 Se 0.66666666666667 0.83333333333333 0.05130293011903 78.960 > 13 101 Se 0.16666666666667 0.33333333333333 0.55130293011903 78.960 > 13 102 Se 0.66666666666667 0.33333333333333 0.55130293011903 78.960 > 13 103 Se 0.16666666666667 0.83333333333333 0.55130293011903 78.960 > 13 104 Se 0.66666666666667 0.83333333333333 0.55130293011903 78.960 > 13 105 Se 0.07582653170200 0.42417346829800 0.43350763968774 78.960 > 14 106 Se 0.57582653170200 0.42417346829800 0.43350763968774 78.960 > 14 107 Se 0.07582653170200 0.92417346829800 0.43350763968774 78.960 > 14 108 Se 0.57582653170200 0.92417346829800 0.43350763968774 78.960 > 14 109 Se 0.07582653170200 0.42417346829800 0.93350763968774 78.960 > 14 110 Se 0.57582653170200 0.42417346829800 0.93350763968774 78.960 > 14 111 Se 0.07582653170200 0.92417346829800 0.93350763968774 78.960 > 14 112 Se 0.57582653170200 0.92417346829800 0.93350763968774 78.960 > 14 113 Se 0.33333333333333 0.16666666666667 0.30130293011903 78.960 > 15 114 Se 0.83333333333333 0.16666666666667 0.30130293011903 78.960 > 15 115 Se 0.33333333333333 0.66666666666667 0.30130293011903 78.960 > 15 116 Se 0.83333333333333 0.66666666666667 0.30130293011903 78.960 > 15 117 Se 0.33333333333333 0.16666666666667 0.80130293011903 78.960 > 15 118 Se 0.83333333333333 0.16666666666667 0.80130293011903 78.960 > 15 119 Se 0.33333333333333 0.66666666666667 0.80130293011903 78.960 > 15 120 Se 0.83333333333333 0.66666666666667 0.80130293011903 78.960 > 15 121 Se 0.34834693659600 0.42417346829800 0.43350763968774 78.960 > 16 122 Se 0.84834693659600 0.42417346829800 0.43350763968774 78.960 > 16 123 Se 0.34834693659600 0.92417346829800 0.43350763968774 78.960 > 16 124 Se 0.84834693659600 0.92417346829800 0.43350763968774 78.960 > 16 125 Se 0.34834693659600 0.42417346829800 0.93350763968774 78.960 > 16 126 Se 0.84834693659600 0.42417346829800 0.93350763968774 78.960 > 16 127 Se 0.34834693659600 0.92417346829800 0.93350763968774 78.960 > 16 128 Se 0.84834693659600 0.92417346829800 0.93350763968774 78.960 > 16 *129 I 0.16666666666667 0.33333333333333 0.26101226730942 126.904 > 17 130 I 0.66666666666667 0.33333333333333 0.26101226730942 126.904 > 17 131 I 0.16666666666667 0.83333333333333 0.26101226730942 126.904 > 17 132 I 0.66666666666667 0.83333333333333 0.26101226730942 126.904 > 17 133 I 0.16666666666667 0.33333333333333 0.76101226730942 126.904 > 17 134 I 0.66666666666667 0.33333333333333 0.76101226730942 126.904 > 17 135 I 0.16666666666667 0.83333333333333 0.76101226730942 126.904 > 17 136 I 0.66666666666667 0.83333333333333 0.76101226730942 126.904 > 17 137 I 0.33333333333333 0.16666666666667 0.01101226730942 126.904 > 18 138 I 0.83333333333333 0.16666666666667 0.01101226730942 126.904 > 18 139 I 0.33333333333333 0.66666666666667 0.01101226730942 126.904 > 18 140 I 0.83333333333333 0.66666666666667 0.01101226730942 126.904 > 18 141 I 0.33333333333333 0.16666666666667 0.51101226730942 126.904 > 18 142 I 0.83333333333333 0.16666666666667 0.51101226730942 126.904 > 18 143 I 0.33333333333333 0.66666666666667 0.51101226730942 126.904 > 18 144 I 0.83333333333333 0.66666666666667 0.51101226730942 126.904 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1058785 -0.0000000 0.0000000 0.0000000 13.1058785 0.0000000 0.0000000 0.0000000 7.7897062 -------------------------- Born effective charges -------------------------- 1 Hg 3.1583010 -0.0000000 0.0000000 0.0000000 3.0893339 0.4452322 0.0000000 -0.1723273 2.0084763 2 Hg 3.1583010 -0.0000000 -0.0000000 0.0000000 3.0893339 -0.4452322 0.0000000 0.1723273 2.0084763 3 Hg 3.1065756 -0.0298636 -0.3855824 -0.0298636 3.1410592 -0.2226161 0.1492398 0.0861637 2.0084763 4 Hg 3.1065756 -0.0298636 0.3855824 -0.0298636 3.1410592 0.2226161 -0.1492398 -0.0861637 2.0084763 5 Hg 3.1065756 0.0298636 0.3855824 0.0298636 3.1410592 -0.2226161 -0.1492398 0.0861637 2.0084763 6 Hg 3.1065756 0.0298636 -0.3855824 0.0298636 3.1410592 0.2226161 0.1492398 -0.0861637 2.0084763 7 As 2.5475409 -0.0000000 0.0000000 0.0000000 2.5475409 0.0000000 0.0000000 0.0000000 -0.0578149 8 As 2.5475409 -0.0000000 0.0000000 0.0000000 2.5475409 0.0000000 0.0000000 0.0000000 -0.0578149 9 Se -2.8935827 -0.4848349 0.0703047 -0.4848349 -2.3337436 0.0405905 0.3363278 0.1941790 -0.6618031 10 Se -2.0538240 -0.0000000 -0.0000000 0.0000000 -3.1735022 -0.0811809 0.0000000 -0.3883579 -0.6618031 11 Se -2.8935827 0.4848349 -0.0703047 0.4848349 -2.3337436 0.0405905 -0.3363278 0.1941790 -0.6618031 12 Se -2.0538240 -0.0000000 0.0000000 0.0000000 -3.1735022 0.0811809 0.0000000 0.3883579 -0.6618031 13 Se -2.2506388 0.0000000 0.0000000 0.0000000 -2.2506388 0.0000000 0.0000000 0.0000000 -1.3890766 14 Se -2.8935827 0.4848349 0.0703047 0.4848349 -2.3337436 -0.0405905 0.3363278 -0.1941790 -0.6618031 15 Se -2.2506388 0.0000000 0.0000000 0.0000000 -2.2506388 0.0000000 0.0000000 0.0000000 -1.3890766 16 Se -2.8935827 -0.4848349 -0.0703047 -0.4848349 -2.3337436 -0.0405905 -0.3363278 -0.1941790 -0.6618031 17 I -1.8273649 0.0000000 0.0000000 0.0000000 -1.8273649 0.0000000 0.0000000 0.0000000 -2.5931282 18 I -1.8273649 0.0000000 0.0000000 0.0000000 -1.8273649 0.0000000 0.0000000 0.0000000 -2.5931282 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 652 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: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (180, 175), data: True |-- (420, 416), data: True |-- (467, 460), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.017 Solver_block: 100 / 240 - Time: 1.477 Solver_block: 200 / 240 - Time: 1.472 Solver_block: 240 / 240 - Time: 0.648 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.634 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 652 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: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (180, 175), data: True |-- (420, 416), data: True |-- (467, 460), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:48:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:48:51]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.736860509963895 0.000000000000000 0.000000000000000 b -3.868430254981948 6.700317747165360 0.000000000000000 c 0.000000000000000 0.000000000000000 9.848042760000000 Atomic positions (fractional): 1 Hg 0.49731660706505 0.99463321413011 0.24210035801813 200.590 2 Hg 0.50268339293495 0.00536678586989 0.74210035801813 200.590 3 Hg 0.00536678586989 0.50268339293495 0.24210035801813 200.590 4 Hg 0.99463321413011 0.49731660706505 0.74210035801813 200.590 5 Hg 0.49731660706505 0.50268339293495 0.24210035801813 200.590 6 Hg 0.50268339293495 0.49731660706505 0.74210035801813 200.590 7 As 0.00000000000000 0.00000000000000 0.23264274296228 74.922 8 As 0.00000000000000 0.00000000000000 0.73264274296228 74.922 9 Se 0.30330612680800 0.15165306340400 0.36701527937547 78.960 10 Se 0.84834693659600 0.69669387319200 0.36701527937547 78.960 11 Se 0.84834693659600 0.15165306340400 0.36701527937547 78.960 12 Se 0.15165306340400 0.30330612680800 0.86701527937547 78.960 13 Se 0.33333333333333 0.66666666666667 0.10260586023807 78.960 14 Se 0.15165306340400 0.84834693659600 0.86701527937547 78.960 15 Se 0.66666666666667 0.33333333333333 0.60260586023807 78.960 16 Se 0.69669387319200 0.84834693659600 0.86701527937547 78.960 17 I 0.33333333333333 0.66666666666667 0.52202453461885 126.904 18 I 0.66666666666667 0.33333333333333 0.02202453461885 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.473721019927790 0.000000000000000 0.000000000000000 b -7.736860509963896 13.400635494330720 0.000000000000000 c 0.000000000000000 0.000000000000000 19.696085520000000 Atomic positions (fractional): 1 Hg 0.24865830353253 0.49731660706505 0.12105017900907 200.590 > 1 2 Hg 0.74865830353253 0.49731660706505 0.12105017900907 200.590 > 1 3 Hg 0.24865830353253 0.99731660706505 0.12105017900907 200.590 > 1 4 Hg 0.74865830353253 0.99731660706505 0.12105017900907 200.590 > 1 5 Hg 0.24865830353253 0.49731660706505 0.62105017900907 200.590 > 1 6 Hg 0.74865830353253 0.49731660706505 0.62105017900907 200.590 > 1 7 Hg 0.24865830353253 0.99731660706505 0.62105017900907 200.590 > 1 8 Hg 0.74865830353253 0.99731660706505 0.62105017900907 200.590 > 1 9 Hg 0.25134169646747 0.00268339293495 0.37105017900907 200.590 > 9 10 Hg 0.75134169646747 0.00268339293495 0.37105017900907 200.590 > 9 11 Hg 0.25134169646747 0.50268339293495 0.37105017900907 200.590 > 9 12 Hg 0.75134169646747 0.50268339293495 0.37105017900907 200.590 > 9 13 Hg 0.25134169646747 0.00268339293495 0.87105017900907 200.590 > 9 14 Hg 0.75134169646747 0.00268339293495 0.87105017900907 200.590 > 9 15 Hg 0.25134169646747 0.50268339293495 0.87105017900907 200.590 > 9 16 Hg 0.75134169646747 0.50268339293495 0.87105017900907 200.590 > 9 17 Hg 0.00268339293495 0.25134169646747 0.12105017900907 200.590 > 17 18 Hg 0.50268339293495 0.25134169646747 0.12105017900907 200.590 > 17 19 Hg 0.00268339293495 0.75134169646747 0.12105017900907 200.590 > 17 20 Hg 0.50268339293495 0.75134169646747 0.12105017900907 200.590 > 17 21 Hg 0.00268339293495 0.25134169646747 0.62105017900907 200.590 > 17 22 Hg 0.50268339293495 0.25134169646747 0.62105017900907 200.590 > 17 23 Hg 0.00268339293495 0.75134169646747 0.62105017900907 200.590 > 17 24 Hg 0.50268339293495 0.75134169646747 0.62105017900907 200.590 > 17 25 Hg 0.49731660706505 0.24865830353253 0.37105017900907 200.590 > 25 26 Hg 0.99731660706505 0.24865830353253 0.37105017900907 200.590 > 25 27 Hg 0.49731660706505 0.74865830353253 0.37105017900907 200.590 > 25 28 Hg 0.99731660706505 0.74865830353253 0.37105017900907 200.590 > 25 29 Hg 0.49731660706505 0.24865830353253 0.87105017900907 200.590 > 25 30 Hg 0.99731660706505 0.24865830353253 0.87105017900907 200.590 > 25 31 Hg 0.49731660706505 0.74865830353253 0.87105017900907 200.590 > 25 32 Hg 0.99731660706505 0.74865830353253 0.87105017900907 200.590 > 25 33 Hg 0.24865830353253 0.25134169646747 0.12105017900907 200.590 > 33 34 Hg 0.74865830353253 0.25134169646747 0.12105017900907 200.590 > 33 35 Hg 0.24865830353253 0.75134169646747 0.12105017900907 200.590 > 33 36 Hg 0.74865830353253 0.75134169646747 0.12105017900907 200.590 > 33 37 Hg 0.24865830353253 0.25134169646747 0.62105017900907 200.590 > 33 38 Hg 0.74865830353253 0.25134169646747 0.62105017900907 200.590 > 33 39 Hg 0.24865830353253 0.75134169646747 0.62105017900907 200.590 > 33 40 Hg 0.74865830353253 0.75134169646747 0.62105017900907 200.590 > 33 41 Hg 0.25134169646747 0.24865830353253 0.37105017900907 200.590 > 41 42 Hg 0.75134169646747 0.24865830353253 0.37105017900907 200.590 > 41 43 Hg 0.25134169646747 0.74865830353253 0.37105017900907 200.590 > 41 44 Hg 0.75134169646747 0.74865830353253 0.37105017900907 200.590 > 41 45 Hg 0.25134169646747 0.24865830353253 0.87105017900907 200.590 > 41 46 Hg 0.75134169646747 0.24865830353253 0.87105017900907 200.590 > 41 47 Hg 0.25134169646747 0.74865830353253 0.87105017900907 200.590 > 41 48 Hg 0.75134169646747 0.74865830353253 0.87105017900907 200.590 > 41 49 As 0.00000000000000 0.00000000000000 0.11632137148114 74.922 > 49 50 As 0.50000000000000 0.00000000000000 0.11632137148114 74.922 > 49 51 As 0.00000000000000 0.50000000000000 0.11632137148114 74.922 > 49 52 As 0.50000000000000 0.50000000000000 0.11632137148114 74.922 > 49 53 As 0.00000000000000 0.00000000000000 0.61632137148114 74.922 > 49 54 As 0.50000000000000 0.00000000000000 0.61632137148114 74.922 > 49 55 As 0.00000000000000 0.50000000000000 0.61632137148114 74.922 > 49 56 As 0.50000000000000 0.50000000000000 0.61632137148114 74.922 > 49 57 As 0.00000000000000 0.00000000000000 0.36632137148114 74.922 > 57 58 As 0.50000000000000 0.00000000000000 0.36632137148114 74.922 > 57 59 As 0.00000000000000 0.50000000000000 0.36632137148114 74.922 > 57 60 As 0.50000000000000 0.50000000000000 0.36632137148114 74.922 > 57 61 As 0.00000000000000 0.00000000000000 0.86632137148114 74.922 > 57 62 As 0.50000000000000 0.00000000000000 0.86632137148114 74.922 > 57 63 As 0.00000000000000 0.50000000000000 0.86632137148114 74.922 > 57 64 As 0.50000000000000 0.50000000000000 0.86632137148114 74.922 > 57 65 Se 0.15165306340400 0.07582653170200 0.18350763968774 78.960 > 65 66 Se 0.65165306340400 0.07582653170200 0.18350763968774 78.960 > 65 67 Se 0.15165306340400 0.57582653170200 0.18350763968774 78.960 > 65 68 Se 0.65165306340400 0.57582653170200 0.18350763968774 78.960 > 65 69 Se 0.15165306340400 0.07582653170200 0.68350763968774 78.960 > 65 70 Se 0.65165306340400 0.07582653170200 0.68350763968774 78.960 > 65 71 Se 0.15165306340400 0.57582653170200 0.68350763968774 78.960 > 65 72 Se 0.65165306340400 0.57582653170200 0.68350763968774 78.960 > 65 73 Se 0.42417346829800 0.34834693659600 0.18350763968774 78.960 > 73 74 Se 0.92417346829800 0.34834693659600 0.18350763968774 78.960 > 73 75 Se 0.42417346829800 0.84834693659600 0.18350763968774 78.960 > 73 76 Se 0.92417346829800 0.84834693659600 0.18350763968774 78.960 > 73 77 Se 0.42417346829800 0.34834693659600 0.68350763968774 78.960 > 73 78 Se 0.92417346829800 0.34834693659600 0.68350763968774 78.960 > 73 79 Se 0.42417346829800 0.84834693659600 0.68350763968774 78.960 > 73 80 Se 0.92417346829800 0.84834693659600 0.68350763968774 78.960 > 73 81 Se 0.42417346829800 0.07582653170200 0.18350763968774 78.960 > 81 82 Se 0.92417346829800 0.07582653170200 0.18350763968774 78.960 > 81 83 Se 0.42417346829800 0.57582653170200 0.18350763968774 78.960 > 81 84 Se 0.92417346829800 0.57582653170200 0.18350763968774 78.960 > 81 85 Se 0.42417346829800 0.07582653170200 0.68350763968774 78.960 > 81 86 Se 0.92417346829800 0.07582653170200 0.68350763968774 78.960 > 81 87 Se 0.42417346829800 0.57582653170200 0.68350763968774 78.960 > 81 88 Se 0.92417346829800 0.57582653170200 0.68350763968774 78.960 > 81 89 Se 0.07582653170200 0.15165306340400 0.43350763968774 78.960 > 89 90 Se 0.57582653170200 0.15165306340400 0.43350763968774 78.960 > 89 91 Se 0.07582653170200 0.65165306340400 0.43350763968774 78.960 > 89 92 Se 0.57582653170200 0.65165306340400 0.43350763968774 78.960 > 89 93 Se 0.07582653170200 0.15165306340400 0.93350763968774 78.960 > 89 94 Se 0.57582653170200 0.15165306340400 0.93350763968774 78.960 > 89 95 Se 0.07582653170200 0.65165306340400 0.93350763968774 78.960 > 89 96 Se 0.57582653170200 0.65165306340400 0.93350763968774 78.960 > 89 97 Se 0.16666666666667 0.33333333333333 0.05130293011903 78.960 > 97 98 Se 0.66666666666667 0.33333333333333 0.05130293011903 78.960 > 97 99 Se 0.16666666666667 0.83333333333333 0.05130293011903 78.960 > 97 100 Se 0.66666666666667 0.83333333333333 0.05130293011903 78.960 > 97 101 Se 0.16666666666667 0.33333333333333 0.55130293011903 78.960 > 97 102 Se 0.66666666666667 0.33333333333333 0.55130293011903 78.960 > 97 103 Se 0.16666666666667 0.83333333333333 0.55130293011903 78.960 > 97 104 Se 0.66666666666667 0.83333333333333 0.55130293011903 78.960 > 97 105 Se 0.07582653170200 0.42417346829800 0.43350763968774 78.960 > 105 106 Se 0.57582653170200 0.42417346829800 0.43350763968774 78.960 > 105 107 Se 0.07582653170200 0.92417346829800 0.43350763968774 78.960 > 105 108 Se 0.57582653170200 0.92417346829800 0.43350763968774 78.960 > 105 109 Se 0.07582653170200 0.42417346829800 0.93350763968774 78.960 > 105 110 Se 0.57582653170200 0.42417346829800 0.93350763968774 78.960 > 105 111 Se 0.07582653170200 0.92417346829800 0.93350763968774 78.960 > 105 112 Se 0.57582653170200 0.92417346829800 0.93350763968774 78.960 > 105 113 Se 0.33333333333333 0.16666666666667 0.30130293011903 78.960 > 113 114 Se 0.83333333333333 0.16666666666667 0.30130293011903 78.960 > 113 115 Se 0.33333333333333 0.66666666666667 0.30130293011903 78.960 > 113 116 Se 0.83333333333333 0.66666666666667 0.30130293011903 78.960 > 113 117 Se 0.33333333333333 0.16666666666667 0.80130293011903 78.960 > 113 118 Se 0.83333333333333 0.16666666666667 0.80130293011903 78.960 > 113 119 Se 0.33333333333333 0.66666666666667 0.80130293011903 78.960 > 113 120 Se 0.83333333333333 0.66666666666667 0.80130293011903 78.960 > 113 121 Se 0.34834693659600 0.42417346829800 0.43350763968774 78.960 > 121 122 Se 0.84834693659600 0.42417346829800 0.43350763968774 78.960 > 121 123 Se 0.34834693659600 0.92417346829800 0.43350763968774 78.960 > 121 124 Se 0.84834693659600 0.92417346829800 0.43350763968774 78.960 > 121 125 Se 0.34834693659600 0.42417346829800 0.93350763968774 78.960 > 121 126 Se 0.84834693659600 0.42417346829800 0.93350763968774 78.960 > 121 127 Se 0.34834693659600 0.92417346829800 0.93350763968774 78.960 > 121 128 Se 0.84834693659600 0.92417346829800 0.93350763968774 78.960 > 121 129 I 0.16666666666667 0.33333333333333 0.26101226730942 126.904 > 129 130 I 0.66666666666667 0.33333333333333 0.26101226730942 126.904 > 129 131 I 0.16666666666667 0.83333333333333 0.26101226730942 126.904 > 129 132 I 0.66666666666667 0.83333333333333 0.26101226730942 126.904 > 129 133 I 0.16666666666667 0.33333333333333 0.76101226730942 126.904 > 129 134 I 0.66666666666667 0.33333333333333 0.76101226730942 126.904 > 129 135 I 0.16666666666667 0.83333333333333 0.76101226730942 126.904 > 129 136 I 0.66666666666667 0.83333333333333 0.76101226730942 126.904 > 129 137 I 0.33333333333333 0.16666666666667 0.01101226730942 126.904 > 137 138 I 0.83333333333333 0.16666666666667 0.01101226730942 126.904 > 137 139 I 0.33333333333333 0.66666666666667 0.01101226730942 126.904 > 137 140 I 0.83333333333333 0.66666666666667 0.01101226730942 126.904 > 137 141 I 0.33333333333333 0.16666666666667 0.51101226730942 126.904 > 137 142 I 0.83333333333333 0.16666666666667 0.51101226730942 126.904 > 137 143 I 0.33333333333333 0.66666666666667 0.51101226730942 126.904 > 137 144 I 0.83333333333333 0.66666666666667 0.51101226730942 126.904 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1058785 -0.0000000 0.0000000 0.0000000 13.1058785 0.0000000 0.0000000 0.0000000 7.7897062 -------------------------- Born effective charges -------------------------- 1 Hg 3.1583010 -0.0000000 0.0000000 0.0000000 3.0893339 0.4452322 0.0000000 -0.1723273 2.0084763 2 Hg 3.1583010 -0.0000000 -0.0000000 0.0000000 3.0893339 -0.4452322 0.0000000 0.1723273 2.0084763 3 Hg 3.1065756 -0.0298636 -0.3855824 -0.0298636 3.1410592 -0.2226161 0.1492398 0.0861637 2.0084763 4 Hg 3.1065756 -0.0298636 0.3855824 -0.0298636 3.1410592 0.2226161 -0.1492398 -0.0861637 2.0084763 5 Hg 3.1065756 0.0298636 0.3855824 0.0298636 3.1410592 -0.2226161 -0.1492398 0.0861637 2.0084763 6 Hg 3.1065756 0.0298636 -0.3855824 0.0298636 3.1410592 0.2226161 0.1492398 -0.0861637 2.0084763 7 As 2.5475409 -0.0000000 0.0000000 0.0000000 2.5475409 0.0000000 0.0000000 0.0000000 -0.0578149 8 As 2.5475409 -0.0000000 0.0000000 0.0000000 2.5475409 0.0000000 0.0000000 0.0000000 -0.0578149 9 Se -2.8935827 -0.4848349 0.0703047 -0.4848349 -2.3337436 0.0405905 0.3363278 0.1941790 -0.6618031 10 Se -2.0538240 -0.0000000 -0.0000000 0.0000000 -3.1735022 -0.0811809 0.0000000 -0.3883579 -0.6618031 11 Se -2.8935827 0.4848349 -0.0703047 0.4848349 -2.3337436 0.0405905 -0.3363278 0.1941790 -0.6618031 12 Se -2.0538240 -0.0000000 0.0000000 0.0000000 -3.1735022 0.0811809 0.0000000 0.3883579 -0.6618031 13 Se -2.2506388 0.0000000 0.0000000 0.0000000 -2.2506388 0.0000000 0.0000000 0.0000000 -1.3890766 14 Se -2.8935827 0.4848349 0.0703047 0.4848349 -2.3337436 -0.0405905 0.3363278 -0.1941790 -0.6618031 15 Se -2.2506388 0.0000000 0.0000000 0.0000000 -2.2506388 0.0000000 0.0000000 0.0000000 -1.3890766 16 Se -2.8935827 -0.4848349 -0.0703047 -0.4848349 -2.3337436 -0.0405905 -0.3363278 -0.1941790 -0.6618031 17 I -1.8273649 0.0000000 0.0000000 0.0000000 -1.8273649 0.0000000 0.0000000 0.0000000 -2.5931282 18 I -1.8273649 0.0000000 0.0000000 0.0000000 -1.8273649 0.0000000 0.0000000 0.0000000 -2.5931282 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000077 (zzz) 0.00000077 (zzz) 0.00000077 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000043 (yz) -0.00000043 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:49:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:49:10]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.736860509963895 0.000000000000000 0.000000000000000 b -3.868430254981948 6.700317747165360 0.000000000000000 c 0.000000000000000 0.000000000000000 9.848042760000000 Atomic positions (fractional): 1 Hg 0.49731660706505 0.99463321413011 0.24210035801813 200.590 2 Hg 0.50268339293495 0.00536678586989 0.74210035801813 200.590 3 Hg 0.00536678586989 0.50268339293495 0.24210035801813 200.590 4 Hg 0.99463321413011 0.49731660706505 0.74210035801813 200.590 5 Hg 0.49731660706505 0.50268339293495 0.24210035801813 200.590 6 Hg 0.50268339293495 0.49731660706505 0.74210035801813 200.590 7 As 0.00000000000000 0.00000000000000 0.23264274296228 74.922 8 As 0.00000000000000 0.00000000000000 0.73264274296228 74.922 9 Se 0.30330612680800 0.15165306340400 0.36701527937547 78.960 10 Se 0.84834693659600 0.69669387319200 0.36701527937547 78.960 11 Se 0.84834693659600 0.15165306340400 0.36701527937547 78.960 12 Se 0.15165306340400 0.30330612680800 0.86701527937547 78.960 13 Se 0.33333333333333 0.66666666666667 0.10260586023807 78.960 14 Se 0.15165306340400 0.84834693659600 0.86701527937547 78.960 15 Se 0.66666666666667 0.33333333333333 0.60260586023807 78.960 16 Se 0.69669387319200 0.84834693659600 0.86701527937547 78.960 17 I 0.33333333333333 0.66666666666667 0.52202453461885 126.904 18 I 0.66666666666667 0.33333333333333 0.02202453461885 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.473721019927790 0.000000000000000 0.000000000000000 b -7.736860509963896 13.400635494330720 0.000000000000000 c 0.000000000000000 0.000000000000000 19.696085520000000 Atomic positions (fractional): 1 Hg 0.24865830353253 0.49731660706505 0.12105017900907 200.590 > 1 2 Hg 0.74865830353253 0.49731660706505 0.12105017900907 200.590 > 1 3 Hg 0.24865830353253 0.99731660706505 0.12105017900907 200.590 > 1 4 Hg 0.74865830353253 0.99731660706505 0.12105017900907 200.590 > 1 5 Hg 0.24865830353253 0.49731660706505 0.62105017900907 200.590 > 1 6 Hg 0.74865830353253 0.49731660706505 0.62105017900907 200.590 > 1 7 Hg 0.24865830353253 0.99731660706505 0.62105017900907 200.590 > 1 8 Hg 0.74865830353253 0.99731660706505 0.62105017900907 200.590 > 1 9 Hg 0.25134169646747 0.00268339293495 0.37105017900907 200.590 > 9 10 Hg 0.75134169646747 0.00268339293495 0.37105017900907 200.590 > 9 11 Hg 0.25134169646747 0.50268339293495 0.37105017900907 200.590 > 9 12 Hg 0.75134169646747 0.50268339293495 0.37105017900907 200.590 > 9 13 Hg 0.25134169646747 0.00268339293495 0.87105017900907 200.590 > 9 14 Hg 0.75134169646747 0.00268339293495 0.87105017900907 200.590 > 9 15 Hg 0.25134169646747 0.50268339293495 0.87105017900907 200.590 > 9 16 Hg 0.75134169646747 0.50268339293495 0.87105017900907 200.590 > 9 17 Hg 0.00268339293495 0.25134169646747 0.12105017900907 200.590 > 17 18 Hg 0.50268339293495 0.25134169646747 0.12105017900907 200.590 > 17 19 Hg 0.00268339293495 0.75134169646747 0.12105017900907 200.590 > 17 20 Hg 0.50268339293495 0.75134169646747 0.12105017900907 200.590 > 17 21 Hg 0.00268339293495 0.25134169646747 0.62105017900907 200.590 > 17 22 Hg 0.50268339293495 0.25134169646747 0.62105017900907 200.590 > 17 23 Hg 0.00268339293495 0.75134169646747 0.62105017900907 200.590 > 17 24 Hg 0.50268339293495 0.75134169646747 0.62105017900907 200.590 > 17 25 Hg 0.49731660706505 0.24865830353253 0.37105017900907 200.590 > 25 26 Hg 0.99731660706505 0.24865830353253 0.37105017900907 200.590 > 25 27 Hg 0.49731660706505 0.74865830353253 0.37105017900907 200.590 > 25 28 Hg 0.99731660706505 0.74865830353253 0.37105017900907 200.590 > 25 29 Hg 0.49731660706505 0.24865830353253 0.87105017900907 200.590 > 25 30 Hg 0.99731660706505 0.24865830353253 0.87105017900907 200.590 > 25 31 Hg 0.49731660706505 0.74865830353253 0.87105017900907 200.590 > 25 32 Hg 0.99731660706505 0.74865830353253 0.87105017900907 200.590 > 25 33 Hg 0.24865830353253 0.25134169646747 0.12105017900907 200.590 > 33 34 Hg 0.74865830353253 0.25134169646747 0.12105017900907 200.590 > 33 35 Hg 0.24865830353253 0.75134169646747 0.12105017900907 200.590 > 33 36 Hg 0.74865830353253 0.75134169646747 0.12105017900907 200.590 > 33 37 Hg 0.24865830353253 0.25134169646747 0.62105017900907 200.590 > 33 38 Hg 0.74865830353253 0.25134169646747 0.62105017900907 200.590 > 33 39 Hg 0.24865830353253 0.75134169646747 0.62105017900907 200.590 > 33 40 Hg 0.74865830353253 0.75134169646747 0.62105017900907 200.590 > 33 41 Hg 0.25134169646747 0.24865830353253 0.37105017900907 200.590 > 41 42 Hg 0.75134169646747 0.24865830353253 0.37105017900907 200.590 > 41 43 Hg 0.25134169646747 0.74865830353253 0.37105017900907 200.590 > 41 44 Hg 0.75134169646747 0.74865830353253 0.37105017900907 200.590 > 41 45 Hg 0.25134169646747 0.24865830353253 0.87105017900907 200.590 > 41 46 Hg 0.75134169646747 0.24865830353253 0.87105017900907 200.590 > 41 47 Hg 0.25134169646747 0.74865830353253 0.87105017900907 200.590 > 41 48 Hg 0.75134169646747 0.74865830353253 0.87105017900907 200.590 > 41 49 As 0.00000000000000 0.00000000000000 0.11632137148114 74.922 > 49 50 As 0.50000000000000 0.00000000000000 0.11632137148114 74.922 > 49 51 As 0.00000000000000 0.50000000000000 0.11632137148114 74.922 > 49 52 As 0.50000000000000 0.50000000000000 0.11632137148114 74.922 > 49 53 As 0.00000000000000 0.00000000000000 0.61632137148114 74.922 > 49 54 As 0.50000000000000 0.00000000000000 0.61632137148114 74.922 > 49 55 As 0.00000000000000 0.50000000000000 0.61632137148114 74.922 > 49 56 As 0.50000000000000 0.50000000000000 0.61632137148114 74.922 > 49 57 As 0.00000000000000 0.00000000000000 0.36632137148114 74.922 > 57 58 As 0.50000000000000 0.00000000000000 0.36632137148114 74.922 > 57 59 As 0.00000000000000 0.50000000000000 0.36632137148114 74.922 > 57 60 As 0.50000000000000 0.50000000000000 0.36632137148114 74.922 > 57 61 As 0.00000000000000 0.00000000000000 0.86632137148114 74.922 > 57 62 As 0.50000000000000 0.00000000000000 0.86632137148114 74.922 > 57 63 As 0.00000000000000 0.50000000000000 0.86632137148114 74.922 > 57 64 As 0.50000000000000 0.50000000000000 0.86632137148114 74.922 > 57 65 Se 0.15165306340400 0.07582653170200 0.18350763968774 78.960 > 65 66 Se 0.65165306340400 0.07582653170200 0.18350763968774 78.960 > 65 67 Se 0.15165306340400 0.57582653170200 0.18350763968774 78.960 > 65 68 Se 0.65165306340400 0.57582653170200 0.18350763968774 78.960 > 65 69 Se 0.15165306340400 0.07582653170200 0.68350763968774 78.960 > 65 70 Se 0.65165306340400 0.07582653170200 0.68350763968774 78.960 > 65 71 Se 0.15165306340400 0.57582653170200 0.68350763968774 78.960 > 65 72 Se 0.65165306340400 0.57582653170200 0.68350763968774 78.960 > 65 73 Se 0.42417346829800 0.34834693659600 0.18350763968774 78.960 > 73 74 Se 0.92417346829800 0.34834693659600 0.18350763968774 78.960 > 73 75 Se 0.42417346829800 0.84834693659600 0.18350763968774 78.960 > 73 76 Se 0.92417346829800 0.84834693659600 0.18350763968774 78.960 > 73 77 Se 0.42417346829800 0.34834693659600 0.68350763968774 78.960 > 73 78 Se 0.92417346829800 0.34834693659600 0.68350763968774 78.960 > 73 79 Se 0.42417346829800 0.84834693659600 0.68350763968774 78.960 > 73 80 Se 0.92417346829800 0.84834693659600 0.68350763968774 78.960 > 73 81 Se 0.42417346829800 0.07582653170200 0.18350763968774 78.960 > 81 82 Se 0.92417346829800 0.07582653170200 0.18350763968774 78.960 > 81 83 Se 0.42417346829800 0.57582653170200 0.18350763968774 78.960 > 81 84 Se 0.92417346829800 0.57582653170200 0.18350763968774 78.960 > 81 85 Se 0.42417346829800 0.07582653170200 0.68350763968774 78.960 > 81 86 Se 0.92417346829800 0.07582653170200 0.68350763968774 78.960 > 81 87 Se 0.42417346829800 0.57582653170200 0.68350763968774 78.960 > 81 88 Se 0.92417346829800 0.57582653170200 0.68350763968774 78.960 > 81 89 Se 0.07582653170200 0.15165306340400 0.43350763968774 78.960 > 89 90 Se 0.57582653170200 0.15165306340400 0.43350763968774 78.960 > 89 91 Se 0.07582653170200 0.65165306340400 0.43350763968774 78.960 > 89 92 Se 0.57582653170200 0.65165306340400 0.43350763968774 78.960 > 89 93 Se 0.07582653170200 0.15165306340400 0.93350763968774 78.960 > 89 94 Se 0.57582653170200 0.15165306340400 0.93350763968774 78.960 > 89 95 Se 0.07582653170200 0.65165306340400 0.93350763968774 78.960 > 89 96 Se 0.57582653170200 0.65165306340400 0.93350763968774 78.960 > 89 97 Se 0.16666666666667 0.33333333333333 0.05130293011903 78.960 > 97 98 Se 0.66666666666667 0.33333333333333 0.05130293011903 78.960 > 97 99 Se 0.16666666666667 0.83333333333333 0.05130293011903 78.960 > 97 100 Se 0.66666666666667 0.83333333333333 0.05130293011903 78.960 > 97 101 Se 0.16666666666667 0.33333333333333 0.55130293011903 78.960 > 97 102 Se 0.66666666666667 0.33333333333333 0.55130293011903 78.960 > 97 103 Se 0.16666666666667 0.83333333333333 0.55130293011903 78.960 > 97 104 Se 0.66666666666667 0.83333333333333 0.55130293011903 78.960 > 97 105 Se 0.07582653170200 0.42417346829800 0.43350763968774 78.960 > 105 106 Se 0.57582653170200 0.42417346829800 0.43350763968774 78.960 > 105 107 Se 0.07582653170200 0.92417346829800 0.43350763968774 78.960 > 105 108 Se 0.57582653170200 0.92417346829800 0.43350763968774 78.960 > 105 109 Se 0.07582653170200 0.42417346829800 0.93350763968774 78.960 > 105 110 Se 0.57582653170200 0.42417346829800 0.93350763968774 78.960 > 105 111 Se 0.07582653170200 0.92417346829800 0.93350763968774 78.960 > 105 112 Se 0.57582653170200 0.92417346829800 0.93350763968774 78.960 > 105 113 Se 0.33333333333333 0.16666666666667 0.30130293011903 78.960 > 113 114 Se 0.83333333333333 0.16666666666667 0.30130293011903 78.960 > 113 115 Se 0.33333333333333 0.66666666666667 0.30130293011903 78.960 > 113 116 Se 0.83333333333333 0.66666666666667 0.30130293011903 78.960 > 113 117 Se 0.33333333333333 0.16666666666667 0.80130293011903 78.960 > 113 118 Se 0.83333333333333 0.16666666666667 0.80130293011903 78.960 > 113 119 Se 0.33333333333333 0.66666666666667 0.80130293011903 78.960 > 113 120 Se 0.83333333333333 0.66666666666667 0.80130293011903 78.960 > 113 121 Se 0.34834693659600 0.42417346829800 0.43350763968774 78.960 > 121 122 Se 0.84834693659600 0.42417346829800 0.43350763968774 78.960 > 121 123 Se 0.34834693659600 0.92417346829800 0.43350763968774 78.960 > 121 124 Se 0.84834693659600 0.92417346829800 0.43350763968774 78.960 > 121 125 Se 0.34834693659600 0.42417346829800 0.93350763968774 78.960 > 121 126 Se 0.84834693659600 0.42417346829800 0.93350763968774 78.960 > 121 127 Se 0.34834693659600 0.92417346829800 0.93350763968774 78.960 > 121 128 Se 0.84834693659600 0.92417346829800 0.93350763968774 78.960 > 121 129 I 0.16666666666667 0.33333333333333 0.26101226730942 126.904 > 129 130 I 0.66666666666667 0.33333333333333 0.26101226730942 126.904 > 129 131 I 0.16666666666667 0.83333333333333 0.26101226730942 126.904 > 129 132 I 0.66666666666667 0.83333333333333 0.26101226730942 126.904 > 129 133 I 0.16666666666667 0.33333333333333 0.76101226730942 126.904 > 129 134 I 0.66666666666667 0.33333333333333 0.76101226730942 126.904 > 129 135 I 0.16666666666667 0.83333333333333 0.76101226730942 126.904 > 129 136 I 0.66666666666667 0.83333333333333 0.76101226730942 126.904 > 129 137 I 0.33333333333333 0.16666666666667 0.01101226730942 126.904 > 137 138 I 0.83333333333333 0.16666666666667 0.01101226730942 126.904 > 137 139 I 0.33333333333333 0.66666666666667 0.01101226730942 126.904 > 137 140 I 0.83333333333333 0.66666666666667 0.01101226730942 126.904 > 137 141 I 0.33333333333333 0.16666666666667 0.51101226730942 126.904 > 137 142 I 0.83333333333333 0.16666666666667 0.51101226730942 126.904 > 137 143 I 0.33333333333333 0.66666666666667 0.51101226730942 126.904 > 137 144 I 0.83333333333333 0.66666666666667 0.51101226730942 126.904 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.1058785 -0.0000000 0.0000000 0.0000000 13.1058785 0.0000000 0.0000000 0.0000000 7.7897062 -------------------------- Born effective charges -------------------------- 1 Hg 3.1583010 -0.0000000 0.0000000 0.0000000 3.0893339 0.4452322 0.0000000 -0.1723273 2.0084763 2 Hg 3.1583010 -0.0000000 -0.0000000 0.0000000 3.0893339 -0.4452322 0.0000000 0.1723273 2.0084763 3 Hg 3.1065756 -0.0298636 -0.3855824 -0.0298636 3.1410592 -0.2226161 0.1492398 0.0861637 2.0084763 4 Hg 3.1065756 -0.0298636 0.3855824 -0.0298636 3.1410592 0.2226161 -0.1492398 -0.0861637 2.0084763 5 Hg 3.1065756 0.0298636 0.3855824 0.0298636 3.1410592 -0.2226161 -0.1492398 0.0861637 2.0084763 6 Hg 3.1065756 0.0298636 -0.3855824 0.0298636 3.1410592 0.2226161 0.1492398 -0.0861637 2.0084763 7 As 2.5475409 -0.0000000 0.0000000 0.0000000 2.5475409 0.0000000 0.0000000 0.0000000 -0.0578149 8 As 2.5475409 -0.0000000 0.0000000 0.0000000 2.5475409 0.0000000 0.0000000 0.0000000 -0.0578149 9 Se -2.8935827 -0.4848349 0.0703047 -0.4848349 -2.3337436 0.0405905 0.3363278 0.1941790 -0.6618031 10 Se -2.0538240 -0.0000000 -0.0000000 0.0000000 -3.1735022 -0.0811809 0.0000000 -0.3883579 -0.6618031 11 Se -2.8935827 0.4848349 -0.0703047 0.4848349 -2.3337436 0.0405905 -0.3363278 0.1941790 -0.6618031 12 Se -2.0538240 -0.0000000 0.0000000 0.0000000 -3.1735022 0.0811809 0.0000000 0.3883579 -0.6618031 13 Se -2.2506388 0.0000000 0.0000000 0.0000000 -2.2506388 0.0000000 0.0000000 0.0000000 -1.3890766 14 Se -2.8935827 0.4848349 0.0703047 0.4848349 -2.3337436 -0.0405905 0.3363278 -0.1941790 -0.6618031 15 Se -2.2506388 0.0000000 0.0000000 0.0000000 -2.2506388 0.0000000 0.0000000 0.0000000 -1.3890766 16 Se -2.8935827 -0.4848349 -0.0703047 -0.4848349 -2.3337436 -0.0405905 -0.3363278 -0.1941790 -0.6618031 17 I -1.8273649 0.0000000 0.0000000 0.0000000 -1.8273649 0.0000000 0.0000000 0.0000000 -2.5931282 18 I -1.8273649 0.0000000 0.0000000 0.0000000 -1.8273649 0.0000000 0.0000000 0.0000000 -2.5931282 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000077 (zzz) 0.00000077 (zzz) 0.00000077 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 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: 0.52, Number of G-points: 293, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| -0.000 ( 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 0.622 ( 0.000 0.000 -0.000) 0.000 0.622 ( 0.000 -0.000 0.000) 0.000 0.644 ( 0.000 0.000 0.000) 0.000 0.644 ( 0.000 -0.000 0.000) 0.000 0.799 ( 0.000 0.000 -0.000) 0.000 0.833 ( 0.000 0.000 0.000) 0.000 0.883 ( -0.000 -0.000 0.000) 0.000 0.883 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 -0.000 -0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.399 ( -0.000 0.000 0.000) 0.000 1.426 ( -0.000 0.000 -0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.564 ( -0.000 -0.000 -0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 -0.000 -0.000) 0.000 1.598 ( 0.000 0.000 -0.000) 0.000 1.654 ( 0.000 0.000 -0.000) 0.000 1.957 ( -0.000 0.000 -0.000) 0.000 2.144 ( -0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 -0.000 -0.000) 0.000 2.148 ( -0.000 -0.000 0.000) 0.000 2.258 ( 0.000 -0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 -0.000 -0.000) 0.000 2.844 ( 0.000 -0.000 0.000) 0.000 4.027 ( 0.000 -0.000 -0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.073 ( -0.000 0.000 0.000) 0.000 4.073 ( 0.000 -0.000 0.000) 0.000 4.142 ( -0.000 -0.000 0.000) 0.000 4.166 ( 0.000 -0.000 0.000) 0.000 4.727 ( 0.000 -0.000 0.000) 0.000 4.760 ( 0.000 -0.000 0.000) 0.000 4.871 ( 0.000 -0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.883 ( -0.000 -0.000 -0.000) 0.000 4.883 ( 0.000 0.000 0.000) 0.000 5.220 ( -0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.258 ( 0.000 0.000 -0.000) 0.000 5.258 ( -0.000 0.000 0.000) 0.000 5.582 ( 0.000 -0.000 -0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 -0.000) 0.000 6.893 ( 0.000 0.000 0.000) 0.000 6.893 ( 0.000 -0.000 0.000) 0.000 7.947 ( -0.000 0.000 0.000) 0.000 8.013 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 8.019 4.630 0.000) 9.260 0.317 ( 12.200 7.044 0.000) 14.088 0.599 ( -1.910 -1.103 0.000) 2.206 0.622 ( 23.053 13.310 0.000) 26.619 0.659 ( 1.567 0.905 0.000) 1.810 0.696 ( 4.069 2.349 0.000) 4.698 0.720 ( 2.312 1.335 0.000) 2.669 0.843 ( 0.141 0.081 0.000) 0.163 0.877 ( 3.995 2.307 0.000) 4.613 0.910 ( 0.770 0.445 0.000) 0.890 0.917 ( 4.028 2.326 0.000) 4.651 1.125 ( 0.011 0.006 0.000) 0.013 1.393 ( -0.233 -0.134 0.000) 0.269 1.417 ( -1.073 -0.620 0.000) 1.239 1.421 ( -0.839 -0.484 0.000) 0.969 1.475 ( 3.366 1.943 0.000) 3.886 1.555 ( -0.076 -0.044 0.000) 0.088 1.583 ( 3.083 1.780 0.000) 3.560 1.617 ( 1.235 0.713 0.000) 1.426 1.662 ( 1.733 1.001 0.000) 2.002 1.719 ( 2.200 1.270 0.000) 2.541 1.969 ( 1.165 0.673 0.000) 1.345 2.122 ( -1.162 -0.671 0.000) 1.342 2.124 ( -2.248 -1.298 0.000) 2.596 2.147 ( -0.572 -0.330 0.000) 0.661 2.173 ( -4.911 -2.835 0.000) 5.670 2.235 ( -1.292 -0.746 0.000) 1.492 2.336 ( 0.281 0.162 0.000) 0.325 2.548 ( 0.194 0.112 0.000) 0.224 2.784 ( -4.434 -2.560 0.000) 5.120 4.035 ( 0.677 0.391 0.000) 0.782 4.056 ( -0.294 -0.170 0.000) 0.339 4.138 ( 4.287 2.475 0.000) 4.951 4.180 ( 1.258 0.727 0.000) 1.453 4.187 ( 2.150 1.241 0.000) 2.482 4.361 ( -2.444 -1.411 0.000) 2.822 4.756 ( 1.556 0.898 0.000) 1.797 4.772 ( 1.029 0.594 0.000) 1.188 4.876 ( 0.507 0.293 0.000) 0.585 4.877 ( 0.412 0.238 0.000) 0.476 4.883 ( 0.025 0.014 0.000) 0.029 4.915 ( 2.079 1.200 0.000) 2.400 5.222 ( 0.211 0.122 0.000) 0.244 5.253 ( 2.312 1.335 0.000) 2.670 5.266 ( 0.563 0.325 0.000) 0.651 5.354 ( 0.677 0.391 0.000) 0.782 5.558 ( -1.967 -1.136 0.000) 2.272 5.564 ( -2.925 -1.689 0.000) 3.377 6.854 ( -0.400 -0.231 0.000) 0.462 6.885 ( -0.644 -0.372 0.000) 0.744 6.904 ( 3.416 1.972 0.000) 3.944 7.108 ( 1.149 0.663 0.000) 1.327 7.916 ( -2.367 -1.367 0.000) 2.733 7.971 ( -3.219 -1.859 0.000) 3.717 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 7.086 4.091 0.000) 8.182 0.539 ( 0.156 0.090 0.000) 0.180 0.605 ( 8.337 4.814 0.000) 9.627 0.688 ( 0.132 0.076 0.000) 0.153 0.737 ( -0.559 -0.323 0.000) 0.646 0.765 ( 0.546 0.315 0.000) 0.630 0.845 ( 1.437 0.830 0.000) 1.660 0.877 ( -0.687 -0.397 0.000) 0.793 0.970 ( 1.395 0.805 0.000) 1.610 1.017 ( 3.744 2.162 0.000) 4.323 1.128 ( 15.345 8.859 0.000) 17.718 1.199 ( 4.648 2.683 0.000) 5.367 1.361 ( -2.326 -1.343 0.000) 2.685 1.383 ( -1.228 -0.709 0.000) 1.418 1.402 ( 0.011 0.006 0.000) 0.012 1.488 ( -1.038 -0.599 0.000) 1.198 1.575 ( 1.670 0.964 0.000) 1.928 1.654 ( 1.700 0.982 0.000) 1.963 1.684 ( -0.403 -0.233 0.000) 0.466 1.748 ( 6.804 3.928 0.000) 7.857 1.816 ( 5.868 3.388 0.000) 6.776 2.004 ( -0.662 -0.382 0.000) 0.764 2.036 ( -3.647 -2.106 0.000) 4.212 2.092 ( 0.658 0.380 0.000) 0.760 2.096 ( -0.864 -0.499 0.000) 0.998 2.122 ( -1.276 -0.737 0.000) 1.474 2.218 ( -0.154 -0.089 0.000) 0.178 2.316 ( -1.253 -0.723 0.000) 1.447 2.543 ( -0.911 -0.526 0.000) 1.052 2.650 ( -5.940 -3.429 0.000) 6.859 4.063 ( 1.744 1.007 0.000) 2.014 4.073 ( 1.362 0.786 0.000) 1.573 4.206 ( 0.833 0.481 0.000) 0.962 4.224 ( 0.352 0.203 0.000) 0.406 4.228 ( 2.426 1.400 0.000) 2.801 4.294 ( -2.617 -1.511 0.000) 3.022 4.779 ( 0.043 0.025 0.000) 0.049 4.796 ( 1.004 0.580 0.000) 1.160 4.879 ( -0.216 -0.125 0.000) 0.250 4.895 ( 0.826 0.477 0.000) 0.953 4.936 ( 4.286 2.474 0.000) 4.949 5.001 ( 4.797 2.770 0.000) 5.539 5.232 ( 0.580 0.335 0.000) 0.670 5.282 ( 0.612 0.353 0.000) 0.707 5.312 ( 2.079 1.200 0.000) 2.401 5.368 ( 0.156 0.090 0.000) 0.180 5.474 ( -3.779 -2.182 0.000) 4.364 5.489 ( -3.415 -1.971 0.000) 3.943 6.842 ( -0.463 -0.267 0.000) 0.535 6.866 ( -0.779 -0.450 0.000) 0.899 7.008 ( 4.488 2.591 0.000) 5.182 7.145 ( 1.739 1.004 0.000) 2.008 7.842 ( -3.306 -1.909 0.000) 3.817 7.870 ( -4.517 -2.608 0.000) 5.216 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 3.364 1.942 0.000) 3.885 0.528 ( -0.134 -0.078 0.000) 0.155 0.674 ( -0.617 -0.356 0.000) 0.712 0.701 ( -0.452 -0.261 0.000) 0.522 0.739 ( -2.192 -1.266 0.000) 2.531 0.808 ( 6.816 3.935 0.000) 7.870 0.900 ( 1.242 0.717 0.000) 1.434 0.900 ( 1.898 1.096 0.000) 2.192 0.942 ( -3.118 -1.800 0.000) 3.600 1.066 ( 0.305 0.176 0.000) 0.353 1.232 ( -0.386 -0.223 0.000) 0.445 1.319 ( -0.790 -0.456 0.000) 0.913 1.361 ( 2.223 1.283 0.000) 2.567 1.395 ( -0.393 -0.227 0.000) 0.454 1.411 ( 2.123 1.226 0.000) 2.452 1.523 ( 4.671 2.697 0.000) 5.394 1.619 ( 1.333 0.769 0.000) 1.539 1.632 ( -2.592 -1.496 0.000) 2.993 1.690 ( 0.922 0.533 0.000) 1.065 1.829 ( -1.293 -0.746 0.000) 1.493 1.923 ( 0.936 0.540 0.000) 1.081 1.951 ( 0.144 0.083 0.000) 0.166 2.019 ( 1.992 1.150 0.000) 2.300 2.083 ( -0.108 -0.062 0.000) 0.125 2.094 ( -0.876 -0.506 0.000) 1.012 2.181 ( 2.108 1.217 0.000) 2.434 2.228 ( 2.186 1.262 0.000) 2.524 2.296 ( -0.463 -0.267 0.000) 0.535 2.503 ( -1.774 -1.024 0.000) 2.048 2.520 ( -3.775 -2.179 0.000) 4.358 4.106 ( 0.958 0.553 0.000) 1.106 4.120 ( 2.462 1.422 0.000) 2.843 4.202 ( -1.739 -1.004 0.000) 2.008 4.217 ( 0.077 0.044 0.000) 0.089 4.244 ( -1.054 -0.609 0.000) 1.217 4.260 ( 0.325 0.188 0.000) 0.375 4.776 ( -0.114 -0.066 0.000) 0.132 4.811 ( 0.257 0.148 0.000) 0.296 4.873 ( -0.194 -0.112 0.000) 0.224 4.914 ( 0.487 0.281 0.000) 0.562 5.054 ( 4.051 2.339 0.000) 4.678 5.119 ( 3.606 2.082 0.000) 4.164 5.246 ( 0.369 0.213 0.000) 0.426 5.293 ( 0.248 0.143 0.000) 0.287 5.325 ( -1.354 -0.782 0.000) 1.564 5.341 ( -1.805 -1.042 0.000) 2.084 5.408 ( -1.499 -0.866 0.000) 1.731 5.428 ( -0.560 -0.323 0.000) 0.647 6.834 ( -0.191 -0.110 0.000) 0.220 6.851 ( -0.340 -0.196 0.000) 0.393 7.099 ( 2.324 1.342 0.000) 2.683 7.181 ( 0.884 0.510 0.000) 1.020 7.775 ( -1.701 -0.982 0.000) 1.964 7.777 ( -2.314 -1.336 0.000) 2.672 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 3.766 6.523 0.000) 7.532 0.569 ( 5.465 9.466 0.000) 10.930 0.586 ( 0.803 1.391 0.000) 1.606 0.675 ( 0.873 1.512 0.000) 1.746 0.737 ( -0.253 -0.439 0.000) 0.507 0.751 ( 1.072 1.857 0.000) 2.144 0.855 ( -1.516 -2.626 0.000) 3.032 0.862 ( 2.610 4.521 0.000) 5.221 0.961 ( 2.468 4.274 0.000) 4.936 0.998 ( 3.267 5.658 0.000) 6.534 1.022 ( 9.014 15.613 0.000) 18.029 1.151 ( 1.495 2.589 0.000) 2.989 1.375 ( -1.429 -2.475 0.000) 2.858 1.393 ( -0.134 -0.231 0.000) 0.267 1.406 ( -0.517 -0.895 0.000) 1.034 1.491 ( -0.245 -0.425 0.000) 0.490 1.578 ( 0.850 1.472 0.000) 1.699 1.642 ( 1.536 2.661 0.000) 3.073 1.688 ( 3.666 6.349 0.000) 7.332 1.692 ( 0.350 0.607 0.000) 0.701 1.775 ( 2.645 4.582 0.000) 5.291 1.980 ( 0.269 0.466 0.000) 0.538 2.062 ( -2.280 -3.949 0.000) 4.560 2.085 ( -2.465 -4.269 0.000) 4.929 2.127 ( 0.278 0.482 0.000) 0.556 2.135 ( -0.126 -0.219 0.000) 0.253 2.215 ( -0.475 -0.823 0.000) 0.950 2.322 ( -0.839 -1.454 0.000) 1.679 2.546 ( -0.331 -0.574 0.000) 0.662 2.689 ( -3.397 -5.884 0.000) 6.794 4.059 ( 0.903 1.565 0.000) 1.807 4.066 ( 0.792 1.371 0.000) 1.583 4.179 ( 0.605 1.049 0.000) 1.211 4.220 ( 0.803 1.391 0.000) 1.607 4.229 ( 1.816 3.146 0.000) 3.633 4.319 ( -1.346 -2.331 0.000) 2.692 4.780 ( 0.303 0.526 0.000) 0.607 4.782 ( 0.322 0.558 0.000) 0.644 4.867 ( 0.414 0.717 0.000) 0.827 4.867 ( -0.007 -0.012 0.000) 0.014 4.931 ( 2.187 3.788 0.000) 4.374 4.991 ( 2.469 4.277 0.000) 4.939 5.219 ( -0.279 -0.484 0.000) 0.559 5.259 ( -0.182 -0.315 0.000) 0.364 5.309 ( 1.680 2.910 0.000) 3.360 5.372 ( 0.661 1.144 0.000) 1.322 5.499 ( -2.337 -4.048 0.000) 4.674 5.511 ( -1.827 -3.165 0.000) 3.655 6.850 ( -0.051 -0.088 0.000) 0.101 6.875 ( -0.266 -0.460 0.000) 0.532 6.976 ( 2.516 4.358 0.000) 5.032 7.130 ( 0.790 1.369 0.000) 1.580 7.863 ( -1.946 -3.371 0.000) 3.892 7.899 ( -2.644 -4.580 0.000) 5.288 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 4.010 2.206 0.000) 4.577 0.536 ( -1.179 -1.845 0.000) 2.190 0.678 ( -1.525 -2.138 0.000) 2.626 0.695 ( -0.108 -1.927 0.000) 1.930 0.751 ( -0.905 0.430 0.000) 1.001 0.794 ( 3.556 6.035 0.000) 7.004 0.845 ( 2.339 0.945 0.000) 2.523 0.939 ( 0.356 5.774 0.000) 5.785 1.035 ( -2.158 4.521 0.000) 5.009 1.082 ( 0.549 2.876 0.000) 2.928 1.200 ( 1.363 -0.786 0.000) 1.574 1.316 ( 5.988 5.977 0.000) 8.460 1.351 ( 1.303 1.234 0.000) 1.795 1.393 ( -0.257 -0.420 0.000) 0.492 1.413 ( 1.191 4.537 0.000) 4.691 1.480 ( 0.780 -0.076 0.000) 0.783 1.626 ( 1.155 3.636 0.000) 3.815 1.658 ( -2.485 -1.980 0.000) 3.178 1.691 ( 0.726 2.026 0.000) 2.152 1.808 ( 2.773 0.832 0.000) 2.895 1.882 ( 3.509 1.459 0.000) 3.800 1.937 ( -2.060 -4.118 0.000) 4.604 2.015 ( -0.353 0.995 0.000) 1.055 2.060 ( 2.965 -0.630 0.000) 3.031 2.125 ( -1.548 1.106 0.000) 1.902 2.154 ( 1.404 2.182 0.000) 2.594 2.204 ( 0.414 -1.248 0.000) 1.315 2.289 ( -0.527 -1.800 0.000) 1.876 2.515 ( -1.415 -2.177 0.000) 2.596 2.558 ( -3.892 -4.721 0.000) 6.118 4.099 ( 1.384 1.735 0.000) 2.219 4.110 ( 1.295 2.796 0.000) 3.081 4.190 ( 0.583 -1.081 0.000) 1.228 4.223 ( -1.402 -0.527 0.000) 1.498 4.275 ( -0.991 0.890 0.000) 1.332 4.280 ( -0.109 1.453 0.000) 1.457 4.775 ( -0.437 -0.500 0.000) 0.664 4.793 ( 0.902 -0.685 0.000) 1.132 4.888 ( 0.676 1.275 0.000) 1.444 4.902 ( 1.437 1.751 0.000) 2.265 5.027 ( 2.647 4.647 0.000) 5.348 5.085 ( 2.874 3.926 0.000) 4.865 5.210 ( 0.918 -1.952 0.000) 2.157 5.248 ( 0.897 -2.638 0.000) 2.786 5.353 ( -0.508 0.731 0.000) 0.890 5.377 ( -1.932 -0.465 0.000) 1.987 5.421 ( -1.179 -1.904 0.000) 2.240 5.441 ( -1.483 -1.437 0.000) 2.065 6.850 ( -0.498 0.945 0.000) 1.068 6.867 ( -0.588 0.543 0.000) 0.800 7.071 ( 2.836 3.049 0.000) 4.164 7.161 ( 1.303 0.401 0.000) 1.363 7.789 ( -1.989 -2.854 0.000) 3.479 7.797 ( -2.741 -3.844 0.000) 4.721 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.659 -1.142 0.000) 1.318 0.518 ( 1.270 -2.200 0.000) 2.541 0.640 ( 1.758 -3.045 0.000) 3.517 0.688 ( 0.512 -0.887 0.000) 1.025 0.726 ( -0.769 1.332 0.000) 1.538 0.877 ( 0.747 -1.294 0.000) 1.494 0.893 ( 0.744 -1.288 0.000) 1.488 0.972 ( -3.625 6.279 0.000) 7.251 1.013 ( -3.529 6.112 0.000) 7.057 1.092 ( -1.006 1.743 0.000) 2.013 1.203 ( -0.607 1.051 0.000) 1.213 1.372 ( -0.072 0.124 0.000) 0.144 1.386 ( -1.716 2.972 0.000) 3.432 1.388 ( 0.060 -0.104 0.000) 0.120 1.453 ( -1.240 2.147 0.000) 2.479 1.556 ( -0.470 0.814 0.000) 0.940 1.599 ( 0.679 -1.176 0.000) 1.358 1.665 ( -1.848 3.201 0.000) 3.696 1.710 ( -0.804 1.393 0.000) 1.609 1.789 ( 1.301 -2.253 0.000) 2.601 1.908 ( 1.080 -1.871 0.000) 2.160 1.919 ( 1.522 -2.637 0.000) 3.045 2.042 ( -0.533 0.923 0.000) 1.066 2.095 ( -0.459 0.795 0.000) 0.918 2.107 ( -0.919 1.592 0.000) 1.838 2.185 ( 0.212 -0.368 0.000) 0.425 2.225 ( 1.340 -2.321 0.000) 2.681 2.264 ( 1.326 -2.297 0.000) 2.653 2.480 ( 0.545 -0.944 0.000) 1.090 2.483 ( 0.537 -0.930 0.000) 1.073 4.127 ( -0.584 1.011 0.000) 1.167 4.166 ( -1.076 1.863 0.000) 2.151 4.172 ( 0.373 -0.647 0.000) 0.747 4.188 ( 0.734 -1.272 0.000) 1.469 4.266 ( -1.087 1.883 0.000) 2.175 4.293 ( -0.894 1.549 0.000) 1.788 4.766 ( 0.284 -0.491 0.000) 0.567 4.798 ( 0.727 -1.259 0.000) 1.454 4.900 ( -1.417 2.454 0.000) 2.834 4.931 ( -0.828 1.433 0.000) 1.655 5.089 ( -0.127 0.220 0.000) 0.255 5.146 ( 0.063 -0.109 0.000) 0.126 5.212 ( 1.035 -1.793 0.000) 2.070 5.248 ( 1.288 -2.231 0.000) 2.577 5.319 ( 0.593 -1.028 0.000) 1.187 5.326 ( 0.473 -0.820 0.000) 0.947 5.414 ( -0.742 1.285 0.000) 1.484 5.433 ( -0.391 0.677 0.000) 0.781 6.851 ( -0.826 1.431 0.000) 1.653 6.865 ( -0.675 1.169 0.000) 1.350 7.120 ( -0.349 0.604 0.000) 0.697 7.176 ( 0.489 -0.847 0.000) 0.978 7.745 ( 0.814 -1.410 0.000) 1.628 7.751 ( 0.644 -1.116 0.000) 1.288 ======================= Grid point 17 (8/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -1.110 -1.923 0.000) 2.221 0.498 ( 1.389 2.405 0.000) 2.778 0.591 ( -2.426 -4.203 0.000) 4.853 0.679 ( -0.248 -0.429 0.000) 0.495 0.774 ( 0.841 1.457 0.000) 1.682 0.810 ( 0.736 1.275 0.000) 1.472 0.880 ( -1.627 -2.818 0.000) 3.254 1.057 ( 2.339 4.051 0.000) 4.678 1.087 ( 0.727 1.258 0.000) 1.453 1.113 ( -0.004 -0.007 0.000) 0.008 1.250 ( 2.149 3.722 0.000) 4.298 1.382 ( 0.359 0.621 0.000) 0.717 1.384 ( 0.211 0.366 0.000) 0.423 1.387 ( 0.310 0.536 0.000) 0.619 1.485 ( 1.476 2.557 0.000) 2.952 1.572 ( 3.087 5.347 0.000) 6.174 1.591 ( -1.157 -2.004 0.000) 2.314 1.720 ( 2.414 4.181 0.000) 4.827 1.728 ( -0.676 -1.170 0.000) 1.351 1.771 ( -1.080 -1.871 0.000) 2.160 1.868 ( -0.865 -1.499 0.000) 1.731 1.873 ( -1.059 -1.834 0.000) 2.117 2.068 ( 1.370 2.373 0.000) 2.740 2.091 ( 1.857 3.216 0.000) 3.714 2.156 ( -1.143 -1.980 0.000) 2.286 2.156 ( 0.813 1.409 0.000) 1.627 2.177 ( -0.316 -0.548 0.000) 0.633 2.235 ( -1.823 -3.157 0.000) 3.645 2.468 ( -0.834 -1.445 0.000) 1.668 2.476 ( -1.337 -2.315 0.000) 2.673 4.133 ( 0.714 1.236 0.000) 1.427 4.161 ( 0.751 1.301 0.000) 1.502 4.171 ( -0.370 -0.640 0.000) 0.739 4.207 ( -0.291 -0.504 0.000) 0.582 4.294 ( 0.526 0.912 0.000) 1.053 4.307 ( 0.245 0.424 0.000) 0.490 4.766 ( -0.183 -0.316 0.000) 0.365 4.774 ( -0.351 -0.607 0.000) 0.701 4.943 ( 1.763 3.053 0.000) 3.526 4.952 ( 1.240 2.147 0.000) 2.479 5.077 ( -0.528 -0.915 0.000) 1.056 5.125 ( -0.441 -0.765 0.000) 0.883 5.204 ( 1.440 2.494 0.000) 2.879 5.223 ( 0.965 1.672 0.000) 1.930 5.306 ( -1.934 -3.351 0.000) 3.869 5.312 ( -2.408 -4.170 0.000) 4.816 5.432 ( 0.675 1.169 0.000) 1.350 5.443 ( 0.223 0.386 0.000) 0.445 6.873 ( 0.495 0.858 0.000) 0.990 6.880 ( 0.236 0.408 0.000) 0.472 7.127 ( 1.147 1.987 0.000) 2.295 7.161 ( -0.263 -0.455 0.000) 0.525 7.728 ( -1.161 -2.011 0.000) 2.322 7.737 ( -0.867 -1.502 0.000) 1.734 ======================= Grid point 55 (9/24) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.223 ( -0.000 0.000 10.555) 10.555 0.223 ( 0.000 0.000 10.555) 10.555 0.328 ( -0.000 0.000 15.965) 15.965 0.608 ( -0.000 0.000 -1.548) 1.548 0.608 ( 0.000 -0.000 -1.548) 1.548 0.658 ( -0.000 0.000 1.353) 1.353 0.658 ( 0.000 0.000 1.353) 1.353 0.801 ( 0.000 -0.000 0.253) 0.253 0.829 ( 0.000 -0.000 -0.367) 0.367 0.848 ( 0.000 0.000 -3.197) 3.197 0.848 ( 0.000 -0.000 -3.197) 3.197 1.092 ( 0.000 -0.000 -6.029) 6.029 1.397 ( 0.000 0.000 -0.160) 0.160 1.397 ( 0.000 0.000 -0.160) 0.160 1.418 ( 0.000 0.000 -0.699) 0.699 1.418 ( 0.000 0.000 -0.699) 0.699 1.573 ( -0.000 0.000 0.810) 0.810 1.573 ( 0.000 -0.000 0.810) 0.810 1.601 ( -0.000 0.000 0.181) 0.181 1.601 ( 0.000 0.000 0.181) 0.181 1.916 ( -0.000 -0.000 3.803) 3.803 1.978 ( 0.000 -0.000 2.016) 2.016 2.143 ( 0.000 0.000 -0.046) 0.046 2.143 ( 0.000 -0.000 -0.046) 0.046 2.147 ( 0.000 0.000 -0.152) 0.152 2.147 ( -0.000 -0.000 -0.152) 0.152 2.246 ( -0.000 -0.000 -1.323) 1.323 2.272 ( 0.000 0.000 -2.339) 2.339 2.835 ( 0.000 0.000 -0.694) 0.694 2.845 ( 0.000 0.000 -0.692) 0.692 4.031 ( 0.000 -0.000 0.388) 0.388 4.031 ( 0.000 -0.000 0.388) 0.388 4.068 ( 0.000 0.000 -0.433) 0.433 4.068 ( -0.000 0.000 -0.433) 0.433 4.143 ( 0.000 0.000 0.169) 0.169 4.163 ( 0.000 0.000 -0.280) 0.280 4.732 ( 0.000 0.000 0.366) 0.366 4.758 ( 0.000 -0.000 -0.227) 0.227 4.871 ( -0.000 0.000 0.004) 0.004 4.871 ( -0.000 -0.000 0.004) 0.004 4.881 ( 0.000 -0.000 -0.220) 0.220 4.881 ( 0.000 0.000 -0.220) 0.220 5.222 ( -0.000 0.000 0.236) 0.236 5.222 ( -0.000 0.000 0.236) 0.236 5.253 ( 0.000 -0.000 -0.463) 0.463 5.253 ( 0.000 0.000 -0.463) 0.463 5.608 ( 0.000 0.000 0.587) 0.587 5.671 ( 0.000 0.000 -0.824) 0.824 6.862 ( -0.000 0.000 0.278) 0.278 6.862 ( -0.000 0.000 0.278) 0.278 6.890 ( -0.000 0.000 -0.337) 0.337 6.890 ( 0.000 -0.000 -0.337) 0.337 7.952 ( 0.000 -0.000 0.416) 0.416 8.004 ( 0.000 -0.000 -0.772) 0.772 ======================= Grid point 56 (10/24) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 4.628 2.672 8.645) 10.163 0.384 ( 9.764 5.637 5.765) 12.663 0.610 ( -1.156 -0.668 0.821) 1.567 0.655 ( 1.214 0.701 -0.195) 1.415 0.676 ( 13.571 7.835 3.109) 15.976 0.693 ( 9.834 5.678 0.847) 11.387 0.718 ( 3.312 1.912 0.485) 3.855 0.821 ( -0.813 -0.470 -2.440) 2.615 0.870 ( 0.816 0.471 -3.607) 3.728 0.874 ( 4.519 2.609 -0.146) 5.220 0.905 ( 4.529 2.615 -0.904) 5.308 1.086 ( 1.596 0.922 -3.844) 4.263 1.392 ( -0.208 -0.120 -0.061) 0.248 1.412 ( -0.786 -0.454 -0.465) 1.020 1.427 ( -0.168 -0.097 0.442) 0.483 1.469 ( 3.432 1.981 -0.628) 4.012 1.564 ( -0.144 -0.083 0.863) 0.879 1.587 ( 2.737 1.580 0.466) 3.195 1.615 ( 0.983 0.568 -0.208) 1.154 1.651 ( 3.366 1.943 -0.740) 3.957 1.812 ( -2.524 -1.457 6.909) 7.498 1.985 ( 0.650 0.375 1.317) 1.516 2.123 ( -1.090 -0.630 0.155) 1.269 2.123 ( -2.353 -1.359 -0.423) 2.750 2.133 ( -2.269 -1.310 -1.596) 3.068 2.144 ( -0.609 -0.351 -0.308) 0.767 2.222 ( -1.220 -0.705 -1.258) 1.889 2.320 ( 1.095 0.632 -2.182) 2.522 2.625 ( -5.470 -3.158 5.242) 8.208 2.773 ( -4.529 -2.615 -1.045) 5.333 4.038 ( 0.584 0.337 0.214) 0.708 4.055 ( -0.208 -0.120 -0.159) 0.288 4.140 ( 4.604 2.658 0.268) 5.323 4.180 ( 1.381 0.797 -0.003) 1.594 4.186 ( 2.100 1.212 -0.129) 2.428 4.284 ( 3.993 2.305 -5.614) 7.265 4.749 ( 1.731 1.000 -0.346) 2.029 4.767 ( 0.916 0.529 -0.377) 1.123 4.874 ( 0.564 0.326 -0.142) 0.666 4.876 ( 0.368 0.212 -0.063) 0.429 4.881 ( 0.051 0.029 -0.184) 0.193 4.895 ( 1.797 1.038 -1.140) 2.368 5.225 ( 0.284 0.164 0.333) 0.467 5.255 ( 2.344 1.354 0.289) 2.722 5.261 ( 0.567 0.328 -0.470) 0.806 5.317 ( 2.599 1.501 -2.086) 3.655 5.568 ( -3.005 -1.735 0.476) 3.502 5.588 ( -3.929 -2.268 1.319) 4.724 6.856 ( -0.430 -0.248 0.242) 0.552 6.881 ( -0.628 -0.362 -0.315) 0.790 6.910 ( 3.581 2.067 0.547) 4.171 7.034 ( 5.005 2.890 -4.737) 7.472 7.920 ( -2.415 -1.394 0.381) 2.814 7.964 ( -3.094 -1.787 -0.623) 3.627 ======================= Grid point 57 (11/24) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 6.146 3.548 4.391) 8.345 0.563 ( -0.922 -0.533 2.092) 2.347 0.628 ( 8.352 4.822 2.112) 9.873 0.682 ( -0.018 -0.011 -0.603) 0.604 0.735 ( -0.108 -0.062 -0.207) 0.242 0.758 ( 0.260 0.150 -0.803) 0.857 0.825 ( 1.939 1.119 -1.927) 2.954 0.848 ( 0.063 0.036 -2.737) 2.738 0.972 ( 1.801 1.040 0.188) 2.088 1.010 ( 3.655 2.110 -0.664) 4.272 1.137 ( 14.073 8.125 0.791) 16.270 1.190 ( 5.048 2.914 -0.671) 5.867 1.366 ( -1.991 -1.149 0.384) 2.330 1.398 ( -0.150 -0.086 -0.377) 0.415 1.398 ( -1.100 -0.635 1.343) 1.848 1.486 ( -0.926 -0.535 -0.467) 1.167 1.582 ( 1.625 0.938 0.740) 2.017 1.648 ( 1.604 0.926 -0.622) 1.954 1.706 ( 1.172 0.677 1.595) 2.091 1.755 ( 5.566 3.213 0.686) 6.463 1.822 ( 4.490 2.592 0.950) 5.271 1.988 ( -2.119 -1.223 -1.460) 2.849 2.044 ( -2.581 -1.490 0.775) 3.080 2.097 ( 1.377 0.795 0.481) 1.662 2.097 ( -0.899 -0.519 0.195) 1.057 2.119 ( -1.229 -0.709 -0.288) 1.448 2.208 ( -0.212 -0.122 -0.772) 0.810 2.307 ( -1.327 -0.766 -1.205) 1.949 2.555 ( -1.783 -1.029 1.197) 2.382 2.642 ( -5.537 -3.197 -0.760) 6.439 4.064 ( 1.713 0.989 0.104) 1.980 4.072 ( 1.406 0.812 -0.073) 1.625 4.208 ( 0.803 0.464 0.167) 0.942 4.222 ( 0.409 0.236 -0.148) 0.495 4.231 ( 2.221 1.282 0.327) 2.585 4.284 ( -1.730 -0.999 -0.901) 2.191 4.778 ( 0.265 0.153 -0.067) 0.314 4.792 ( 0.941 0.544 -0.308) 1.130 4.879 ( -0.096 -0.055 0.033) 0.116 4.892 ( 0.747 0.431 -0.265) 0.902 4.935 ( 4.382 2.530 -0.047) 5.060 4.982 ( 5.114 2.953 -1.561) 6.108 5.237 ( 0.620 0.358 0.469) 0.856 5.277 ( 0.645 0.372 -0.436) 0.863 5.315 ( 2.072 1.196 0.311) 2.412 5.359 ( 0.810 0.468 -0.776) 1.215 5.476 ( -3.932 -2.270 0.245) 4.547 5.492 ( -3.949 -2.280 0.163) 4.563 6.844 ( -0.503 -0.290 0.157) 0.601 6.863 ( -0.758 -0.437 -0.266) 0.914 7.016 ( 4.542 2.623 0.825) 5.310 7.122 ( 2.771 1.600 -1.990) 3.768 7.845 ( -3.371 -1.946 0.244) 3.900 7.867 ( -4.345 -2.508 -0.267) 5.024 ======================= Grid point 58 (12/24) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -0.231 -0.133 1.619) 1.640 0.555 ( 3.299 1.904 2.910) 4.793 0.663 ( -0.639 -0.369 -1.045) 1.279 0.706 ( -0.964 -0.556 0.205) 1.131 0.741 ( -1.133 -0.654 0.409) 1.371 0.818 ( 6.160 3.557 0.869) 7.166 0.878 ( 1.296 0.748 -2.042) 2.532 0.887 ( 1.730 0.999 -1.021) 2.244 0.958 ( -2.180 -1.259 1.308) 2.837 1.056 ( 0.188 0.109 -1.040) 1.063 1.236 ( -0.227 -0.131 0.529) 0.590 1.329 ( -0.712 -0.411 0.865) 1.194 1.344 ( 1.966 1.135 -1.593) 2.773 1.389 ( -0.397 -0.229 -0.568) 0.730 1.422 ( 2.314 1.336 1.088) 2.885 1.518 ( 3.763 2.173 -0.721) 4.405 1.626 ( 1.304 0.753 0.629) 1.632 1.656 ( -2.560 -1.478 2.411) 3.814 1.683 ( 0.942 0.544 -0.646) 1.265 1.823 ( -1.679 -0.969 -0.803) 2.099 1.915 ( 0.998 0.576 -0.624) 1.310 1.942 ( 0.493 0.285 -0.744) 0.937 2.043 ( 2.408 1.390 2.204) 3.548 2.083 ( -0.189 -0.109 0.042) 0.222 2.092 ( -0.806 -0.465 -0.143) 0.942 2.183 ( 0.990 0.571 0.156) 1.153 2.207 ( 2.629 1.518 -1.710) 3.484 2.281 ( -0.884 -0.510 -1.414) 1.744 2.510 ( -1.568 -0.905 0.618) 1.913 2.526 ( -3.248 -1.875 0.403) 3.772 4.107 ( 1.090 0.629 0.152) 1.267 4.119 ( 2.296 1.326 -0.074) 2.652 4.203 ( -1.550 -0.895 0.130) 1.795 4.215 ( -0.081 -0.047 -0.131) 0.162 4.245 ( -0.919 -0.531 0.073) 1.064 4.258 ( 0.196 0.113 -0.210) 0.309 4.778 ( -0.075 -0.043 0.184) 0.203 4.806 ( 0.223 0.129 -0.445) 0.514 4.876 ( -0.103 -0.060 0.319) 0.341 4.909 ( 0.444 0.256 -0.431) 0.670 5.055 ( 4.100 2.367 0.178) 4.738 5.107 ( 3.831 2.212 -1.059) 4.549 5.251 ( 0.370 0.214 0.500) 0.658 5.289 ( 0.273 0.158 -0.363) 0.481 5.327 ( -1.470 -0.848 0.176) 1.706 5.341 ( -1.893 -1.093 -0.066) 2.187 5.408 ( -1.420 -0.820 0.072) 1.641 5.424 ( -0.528 -0.305 -0.345) 0.701 6.835 ( -0.209 -0.121 0.085) 0.256 6.849 ( -0.330 -0.191 -0.225) 0.443 7.107 ( 2.293 1.324 0.796) 2.764 7.173 ( 1.178 0.680 -0.739) 1.548 7.776 ( -1.741 -1.005 0.095) 2.012 7.778 ( -2.229 -1.287 0.053) 2.574 ======================= Grid point 63 (13/24) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 3.223 5.582 5.224) 8.297 0.588 ( 2.069 3.584 1.474) 4.393 0.617 ( 3.376 5.848 3.084) 7.424 0.671 ( 0.758 1.312 -0.410) 1.570 0.731 ( 0.091 0.158 -0.553) 0.582 0.748 ( 1.067 1.848 -0.227) 2.145 0.822 ( -1.034 -1.791 -3.185) 3.798 0.853 ( 2.071 3.587 -1.137) 4.295 0.964 ( 2.417 4.186 0.099) 4.835 0.979 ( 3.484 6.035 -1.456) 7.119 1.035 ( 8.544 14.799 1.219) 17.132 1.139 ( 2.161 3.744 -1.185) 4.482 1.380 ( -1.104 -1.912 0.387) 2.242 1.396 ( -0.104 -0.180 -0.100) 0.231 1.413 ( -0.557 -0.964 0.991) 1.490 1.484 ( -0.369 -0.640 -0.653) 0.986 1.585 ( 0.774 1.341 0.608) 1.664 1.635 ( 1.214 2.103 -0.670) 2.519 1.686 ( 3.777 6.543 -0.129) 7.556 1.718 ( 1.667 2.887 1.107) 3.512 1.795 ( 0.564 0.976 2.897) 3.109 1.982 ( -0.395 -0.685 -0.132) 0.802 2.070 ( -1.900 -3.291 0.800) 3.884 2.073 ( -1.772 -3.070 -0.838) 3.643 2.129 ( 0.283 0.490 0.186) 0.596 2.134 ( -0.130 -0.226 -0.129) 0.291 2.204 ( -0.427 -0.740 -0.905) 1.245 2.312 ( -0.811 -1.404 -1.367) 2.121 2.566 ( -1.202 -2.083 1.891) 3.059 2.678 ( -3.242 -5.616 -0.957) 6.555 4.060 ( 0.884 1.531 0.078) 1.770 4.066 ( 0.798 1.382 -0.047) 1.596 4.184 ( 0.625 1.082 0.469) 1.334 4.218 ( 0.782 1.354 -0.213) 1.578 4.231 ( 1.811 3.136 0.193) 3.627 4.300 ( -0.496 -0.860 -1.632) 1.910 4.776 ( 0.435 0.753 -0.354) 0.939 4.778 ( 0.343 0.595 -0.294) 0.747 4.865 ( 0.354 0.612 -0.133) 0.719 4.866 ( 0.011 0.019 -0.116) 0.118 4.931 ( 2.221 3.847 -0.038) 4.442 4.972 ( 2.650 4.590 -1.530) 5.516 5.223 ( -0.246 -0.425 0.392) 0.628 5.256 ( -0.204 -0.353 -0.309) 0.512 5.311 ( 1.719 2.978 0.235) 3.447 5.359 ( 1.123 1.945 -1.080) 2.492 5.502 ( -2.382 -4.126 0.344) 4.777 5.518 ( -2.269 -3.930 0.412) 4.557 6.852 ( -0.069 -0.119 0.189) 0.234 6.872 ( -0.243 -0.421 -0.254) 0.548 6.984 ( 2.556 4.427 0.745) 5.166 7.099 ( 1.607 2.784 -2.573) 4.118 7.866 ( -1.983 -3.435 0.283) 3.977 7.895 ( -2.545 -4.408 -0.368) 5.103 ======================= Grid point 64 (14/24) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 3.555 2.281 3.786) 5.672 0.555 ( -1.127 -1.703 1.788) 2.714 0.672 ( -1.148 -0.817 -0.693) 1.571 0.694 ( -0.154 -2.676 0.163) 2.685 0.752 ( -0.889 0.443 -0.304) 1.039 0.793 ( 3.327 3.228 -0.412) 4.654 0.847 ( 2.375 4.505 0.414) 5.109 0.932 ( 0.606 5.851 -0.724) 5.926 1.025 ( -1.981 3.665 -0.677) 4.221 1.068 ( 0.742 2.689 -1.197) 3.035 1.211 ( 1.720 0.288 1.095) 2.059 1.304 ( 5.299 5.734 -1.054) 7.878 1.361 ( 1.024 1.269 0.849) 1.839 1.387 ( -0.305 -0.520 -0.426) 0.738 1.420 ( 0.613 3.331 0.455) 3.417 1.473 ( 1.366 -0.192 -0.665) 1.531 1.629 ( 1.161 2.961 0.326) 3.197 1.677 ( 0.123 1.463 -0.233) 1.486 1.697 ( -2.224 -0.836 2.344) 3.338 1.809 ( 2.609 0.703 -0.004) 2.702 1.873 ( 3.429 1.008 -0.764) 3.655 1.927 ( -1.652 -3.558 -1.054) 4.062 2.028 ( 0.030 1.059 1.261) 1.647 2.067 ( 2.491 -0.590 0.628) 2.636 2.121 ( -1.611 0.916 -0.327) 1.882 2.152 ( 1.634 1.663 -0.547) 2.395 2.193 ( -0.000 -1.125 -0.582) 1.267 2.278 ( -0.689 -1.853 -1.118) 2.271 2.521 ( -1.433 -2.141 0.632) 2.652 2.558 ( -3.445 -4.213 -0.035) 5.443 4.100 ( 1.399 1.840 0.109) 2.314 4.109 ( 1.357 2.700 -0.057) 3.022 4.194 ( 0.335 -1.055 0.304) 1.148 4.220 ( -1.299 -0.638 -0.274) 1.473 4.275 ( -0.864 0.997 -0.026) 1.320 4.279 ( -0.100 1.520 -0.125) 1.529 4.775 ( -0.266 -0.497 0.014) 0.564 4.789 ( 0.821 -0.666 -0.304) 1.100 4.887 ( 0.790 1.313 -0.026) 1.532 4.899 ( 1.424 1.697 -0.289) 2.234 5.028 ( 2.703 4.717 0.117) 5.437 5.073 ( 2.992 4.257 -1.052) 5.309 5.214 ( 0.915 -2.022 0.413) 2.257 5.245 ( 0.910 -2.573 -0.288) 2.745 5.356 ( -0.567 0.694 0.230) 0.926 5.376 ( -1.720 -0.257 -0.111) 1.743 5.422 ( -1.255 -1.914 0.091) 2.290 5.437 ( -1.611 -1.629 -0.330) 2.315 6.851 ( -0.523 0.943 0.129) 1.085 6.865 ( -0.597 0.620 -0.178) 0.879 7.079 ( 2.843 2.942 0.737) 4.158 7.150 ( 1.694 0.906 -0.988) 2.160 7.790 ( -2.035 -2.927 0.123) 3.567 7.797 ( -2.640 -3.722 -0.031) 4.563 ======================= Grid point 65 (15/24) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.675 -1.169 2.075) 2.476 0.551 ( 0.942 -1.632 3.366) 3.858 0.646 ( 1.018 -1.764 0.297) 2.058 0.677 ( 0.768 -1.331 -0.845) 1.754 0.741 ( -0.717 1.242 0.979) 1.736 0.854 ( 0.824 -1.427 -2.169) 2.724 0.907 ( 0.442 -0.766 1.392) 1.650 0.971 ( -3.499 6.061 -0.253) 7.003 1.008 ( -3.284 5.687 -0.269) 6.573 1.078 ( -0.958 1.659 -1.290) 2.310 1.219 ( -0.655 1.135 1.531) 2.015 1.356 ( -0.323 0.560 -1.503) 1.636 1.380 ( -1.409 2.440 -0.437) 2.852 1.384 ( 0.125 -0.217 -0.286) 0.380 1.460 ( -1.046 1.812 0.687) 2.202 1.537 ( 0.044 -0.076 -1.381) 1.384 1.633 ( 0.206 -0.357 2.651) 2.682 1.668 ( -1.774 3.072 0.391) 3.569 1.703 ( -0.726 1.257 -0.669) 1.598 1.786 ( 0.998 -1.728 -0.484) 2.053 1.900 ( 1.069 -1.851 -0.547) 2.206 1.917 ( 1.433 -2.482 -0.304) 2.882 2.059 ( -0.216 0.375 1.486) 1.548 2.091 ( -0.310 0.537 -0.334) 0.704 2.106 ( -0.768 1.331 0.038) 1.537 2.178 ( 0.204 -0.354 -0.639) 0.759 2.214 ( 1.143 -1.980 -0.888) 2.452 2.246 ( 1.179 -2.043 -1.516) 2.804 2.489 ( 0.503 -0.872 0.799) 1.285 2.493 ( 0.498 -0.863 0.779) 1.265 4.131 ( -0.637 1.103 0.352) 1.321 4.163 ( -1.110 1.922 -0.324) 2.243 4.174 ( 0.426 -0.737 0.160) 0.866 4.186 ( 0.789 -1.366 -0.174) 1.587 4.268 ( -1.082 1.875 0.212) 2.175 4.290 ( -0.927 1.605 -0.270) 1.873 4.768 ( 0.319 -0.553 0.169) 0.661 4.794 ( 0.682 -1.182 -0.411) 1.425 4.902 ( -1.347 2.333 0.193) 2.700 4.927 ( -0.872 1.510 -0.374) 1.783 5.091 ( -0.145 0.252 0.241) 0.378 5.137 ( -0.011 0.019 -0.787) 0.787 5.215 ( 1.108 -1.919 0.351) 2.243 5.245 ( 1.295 -2.242 -0.314) 2.608 5.320 ( 0.585 -1.014 0.033) 1.171 5.325 ( 0.489 -0.847 -0.087) 0.981 5.415 ( -0.728 1.261 0.117) 1.461 5.431 ( -0.444 0.769 -0.232) 0.918 6.852 ( -0.841 1.457 0.106) 1.685 6.863 ( -0.720 1.247 -0.146) 1.447 7.126 ( -0.271 0.469 0.629) 0.830 7.172 ( 0.400 -0.694 -0.418) 0.904 7.747 ( 0.801 -1.387 0.133) 1.607 7.751 ( 0.665 -1.153 0.024) 1.331 ======================= Grid point 72 (16/24) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -1.011 -1.750 2.234) 3.012 0.537 ( 1.202 2.081 3.569) 4.303 0.612 ( -1.976 -3.423 1.990) 4.425 0.665 ( -0.303 -0.525 -1.327) 1.459 0.789 ( 1.221 2.114 0.339) 2.465 0.798 ( 0.529 0.917 -1.221) 1.616 0.887 ( -1.628 -2.819 1.462) 3.569 1.047 ( 2.179 3.775 -1.059) 4.486 1.082 ( 1.013 1.754 -0.463) 2.077 1.100 ( 0.110 0.190 -1.075) 1.097 1.261 ( 1.834 3.176 1.131) 3.838 1.375 ( 0.813 1.409 -1.050) 1.936 1.377 ( -0.135 -0.234 -0.524) 0.589 1.383 ( -0.208 -0.359 -0.130) 0.435 1.484 ( 1.748 3.028 -0.042) 3.496 1.537 ( 1.717 2.974 -1.771) 3.864 1.636 ( 0.020 0.035 2.535) 2.536 1.719 ( -0.281 -0.487 -0.756) 0.942 1.727 ( 2.024 3.505 0.776) 4.121 1.773 ( -1.053 -1.824 0.147) 2.112 1.861 ( -0.731 -1.266 -0.574) 1.571 1.870 ( -0.991 -1.717 -0.335) 2.010 2.078 ( 1.152 1.995 0.903) 2.474 2.086 ( 1.373 2.378 -0.380) 2.772 2.138 ( -0.956 -1.656 -1.522) 2.444 2.152 ( 0.879 1.522 -0.374) 1.796 2.177 ( -0.379 -0.656 0.050) 0.759 2.225 ( -1.757 -3.044 -0.942) 3.639 2.479 ( -0.725 -1.255 0.868) 1.690 2.486 ( -1.176 -2.038 0.783) 2.480 4.137 ( 0.801 1.388 0.357) 1.642 4.160 ( 0.838 1.451 -0.106) 1.679 4.173 ( -0.458 -0.794 0.207) 0.940 4.202 ( -0.402 -0.697 -0.482) 0.938 4.295 ( 0.507 0.877 0.110) 1.019 4.305 ( 0.278 0.481 -0.118) 0.568 4.765 ( -0.188 -0.326 -0.033) 0.378 4.772 ( -0.325 -0.562 -0.187) 0.675 4.943 ( 1.752 3.035 -0.010) 3.504 4.950 ( 1.331 2.305 -0.174) 2.668 5.079 ( -0.504 -0.873 0.217) 1.032 5.118 ( -0.407 -0.704 -0.640) 1.035 5.205 ( 1.348 2.335 0.108) 2.698 5.221 ( 0.976 1.691 -0.205) 1.964 5.306 ( -1.994 -3.454 0.004) 3.988 5.311 ( -2.396 -4.150 -0.085) 4.793 5.433 ( 0.652 1.128 0.072) 1.305 5.441 ( 0.300 0.519 -0.128) 0.613 6.874 ( 0.488 0.845 0.112) 0.982 6.880 ( 0.277 0.479 -0.016) 0.553 7.132 ( 1.041 1.802 0.408) 2.121 7.159 ( -0.088 -0.152 -0.211) 0.275 7.730 ( -1.130 -1.958 0.153) 2.266 7.737 ( -0.895 -1.550 -0.018) 1.789 ======================= Grid point 110 (17/24) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.418 ( 0.000 -0.000 8.372) 8.372 0.418 ( -0.000 0.000 8.372) 8.372 0.550 ( 0.000 0.000 -4.473) 4.473 0.550 ( -0.000 0.000 -4.473) 4.473 0.642 ( 0.000 0.000 14.707) 14.707 0.698 ( 0.000 0.000 2.688) 2.688 0.698 ( 0.000 -0.000 2.688) 2.688 0.769 ( -0.000 0.000 -4.112) 4.112 0.769 ( 0.000 -0.000 -4.112) 4.112 0.809 ( 0.000 0.000 0.469) 0.469 0.819 ( -0.000 -0.000 -0.540) 0.540 0.911 ( -0.000 0.000 -11.453) 11.453 1.396 ( 0.000 -0.000 0.107) 0.107 1.396 ( 0.000 -0.000 0.107) 0.107 1.403 ( 0.000 0.000 -0.597) 0.597 1.403 ( 0.000 0.000 -0.597) 0.597 1.590 ( -0.000 0.000 0.785) 0.785 1.590 ( 0.000 -0.000 0.785) 0.785 1.601 ( -0.000 0.000 -0.220) 0.220 1.601 ( 0.000 -0.000 -0.220) 0.220 2.005 ( -0.000 0.000 3.932) 3.932 2.026 ( 0.000 0.000 1.880) 1.880 2.142 ( 0.000 0.000 -0.003) 0.003 2.142 ( 0.000 0.000 -0.003) 0.003 2.144 ( -0.000 -0.000 -0.122) 0.122 2.144 ( 0.000 -0.000 -0.122) 0.122 2.208 ( 0.000 0.000 -1.839) 1.839 2.215 ( 0.000 0.000 -2.557) 2.557 2.824 ( -0.000 0.000 -0.195) 0.195 2.829 ( 0.000 0.000 -0.647) 0.647 4.042 ( 0.000 -0.000 0.658) 0.658 4.042 ( 0.000 -0.000 0.658) 0.658 4.056 ( 0.000 0.000 -0.687) 0.687 4.056 ( 0.000 0.000 -0.687) 0.687 4.148 ( -0.000 0.000 0.329) 0.329 4.156 ( 0.000 0.000 -0.398) 0.398 4.741 ( 0.000 0.000 0.519) 0.519 4.751 ( 0.000 0.000 -0.435) 0.435 4.872 ( 0.000 0.000 0.105) 0.105 4.872 ( -0.000 0.000 0.105) 0.105 4.876 ( 0.000 -0.000 -0.237) 0.237 4.876 ( 0.000 0.000 -0.237) 0.237 5.230 ( 0.000 0.000 0.490) 0.490 5.230 ( -0.000 -0.000 0.490) 0.490 5.241 ( 0.000 0.000 -0.631) 0.631 5.241 ( 0.000 0.000 -0.631) 0.631 5.625 ( -0.000 0.000 1.088) 1.088 5.650 ( -0.000 -0.000 -1.235) 1.235 6.870 ( 0.000 -0.000 0.480) 0.480 6.870 ( 0.000 0.000 0.480) 0.480 6.881 ( -0.000 0.000 -0.516) 0.516 6.881 ( -0.000 0.000 -0.516) 0.516 7.965 ( 0.000 0.000 0.842) 0.842 7.985 ( 0.000 0.000 -1.061) 1.061 ======================= Grid point 111 (18/24) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 2.090 1.207 9.835) 10.127 0.513 ( 6.448 3.723 6.030) 9.581 0.601 ( 3.146 1.816 -2.393) 4.350 0.641 ( 3.886 2.244 -4.524) 6.372 0.674 ( -1.436 -0.829 2.479) 2.983 0.727 ( 2.124 1.226 1.514) 2.883 0.747 ( -1.193 -0.689 -4.275) 4.492 0.777 ( 0.781 0.451 -3.011) 3.143 0.826 ( 13.024 7.519 6.314) 16.311 0.876 ( 4.591 2.651 0.365) 5.314 0.888 ( 4.614 2.664 -0.743) 5.379 0.973 ( 6.667 3.849 -6.937) 10.363 1.393 ( -0.211 -0.122 0.187) 0.307 1.401 ( -0.373 -0.215 -0.525) 0.679 1.438 ( 1.437 0.830 0.593) 1.762 1.453 ( 2.813 1.624 -0.855) 3.359 1.586 ( -0.025 -0.015 1.152) 1.152 1.605 ( 2.377 1.372 1.208) 2.998 1.606 ( 0.440 0.254 -0.741) 0.898 1.631 ( 2.940 1.697 -1.231) 3.611 1.944 ( -3.399 -1.963 5.321) 6.612 2.002 ( -1.630 -0.941 -0.382) 1.921 2.109 ( -2.006 -1.158 0.298) 2.335 2.128 ( -0.914 -0.527 0.324) 1.104 2.131 ( -1.692 -0.977 -0.689) 2.071 2.136 ( -0.727 -0.420 -0.421) 0.939 2.201 ( 0.185 0.107 0.507) 0.550 2.255 ( 1.438 0.830 -3.691) 4.047 2.707 ( -6.335 -3.658 2.683) 7.792 2.746 ( -5.106 -2.948 -1.505) 6.085 4.043 ( 0.336 0.194 0.328) 0.508 4.050 ( 0.029 0.017 -0.294) 0.296 4.152 ( 5.535 3.195 1.075) 6.481 4.180 ( 1.663 0.960 0.067) 1.921 4.182 ( 1.936 1.118 -0.149) 2.241 4.192 ( 6.552 3.783 -3.097) 8.174 4.749 ( 1.102 0.636 0.288) 1.304 4.758 ( 0.824 0.476 -0.494) 1.072 4.873 ( 0.606 0.350 0.121) 0.710 4.875 ( 0.256 0.148 0.009) 0.296 4.877 ( 0.133 0.077 -0.161) 0.222 4.879 ( 0.902 0.521 -0.487) 1.149 5.235 ( 0.433 0.250 0.602) 0.783 5.249 ( 0.541 0.312 -0.687) 0.929 5.265 ( 2.446 1.412 0.707) 2.911 5.285 ( 2.652 1.531 -1.206) 3.292 5.582 ( -3.248 -1.875 0.762) 3.827 5.595 ( -3.726 -2.151 -0.375) 4.319 6.863 ( -0.502 -0.290 0.429) 0.721 6.873 ( -0.578 -0.333 -0.474) 0.818 6.927 ( 4.097 2.365 1.191) 4.878 6.962 ( 5.012 2.894 -2.399) 6.265 7.932 ( -2.552 -1.473 0.717) 3.032 7.948 ( -2.811 -1.623 -0.870) 3.360 ======================= Grid point 112 (19/24) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 3.363 1.942 7.237) 8.213 0.611 ( -1.368 -0.790 2.373) 2.850 0.651 ( 0.250 0.144 -1.319) 1.350 0.690 ( 0.807 0.466 -5.075) 5.159 0.697 ( 5.774 3.334 3.358) 7.465 0.755 ( 0.328 0.190 0.905) 0.981 0.770 ( 3.725 2.150 -3.383) 5.472 0.788 ( 1.166 0.673 -2.414) 2.764 0.979 ( 2.582 1.491 0.532) 3.029 0.993 ( 3.264 1.885 -0.840) 3.862 1.157 ( 10.827 6.251 1.048) 12.546 1.176 ( 7.338 4.237 -0.788) 8.510 1.376 ( -1.242 -0.717 0.567) 1.542 1.388 ( -0.577 -0.333 -0.599) 0.896 1.431 ( -0.981 -0.566 1.786) 2.115 1.465 ( -0.872 -0.504 -1.461) 1.774 1.604 ( 1.499 0.866 1.267) 2.146 1.629 ( 1.470 0.848 -1.162) 2.057 1.731 ( 5.047 2.914 1.075) 5.926 1.754 ( 5.523 3.189 -0.954) 6.448 1.875 ( -1.266 -0.731 3.850) 4.118 1.946 ( -2.952 -1.705 -2.777) 4.397 2.067 ( -0.871 -0.503 1.481) 1.790 2.097 ( 0.446 0.258 -0.980) 1.108 2.103 ( -0.992 -0.573 0.371) 1.204 2.112 ( -1.116 -0.644 -0.429) 1.358 2.210 ( 0.117 0.067 1.582) 1.588 2.262 ( -0.553 -0.320 -2.891) 2.961 2.588 ( -3.469 -2.003 1.785) 4.386 2.621 ( -4.650 -2.685 -1.362) 5.539 4.067 ( 1.628 0.940 0.154) 1.886 4.070 ( 1.512 0.873 -0.135) 1.751 4.213 ( 0.705 0.407 0.257) 0.853 4.218 ( 0.552 0.318 -0.246) 0.683 4.242 ( 1.505 0.869 0.777) 1.904 4.262 ( 0.081 0.047 -1.144) 1.148 4.779 ( 0.643 0.371 0.152) 0.758 4.785 ( 0.837 0.484 -0.394) 1.044 4.881 ( 0.198 0.114 0.171) 0.286 4.886 ( 0.520 0.300 -0.312) 0.677 4.937 ( 4.679 2.701 0.332) 5.412 4.952 ( 5.091 2.939 -1.184) 5.997 5.250 ( 0.686 0.396 0.734) 1.080 5.265 ( 0.695 0.401 -0.715) 1.075 5.325 ( 1.968 1.136 0.668) 2.369 5.341 ( 1.607 0.928 -0.909) 2.066 5.484 ( -4.240 -2.448 0.436) 4.915 5.492 ( -4.364 -2.520 -0.254) 5.046 6.849 ( -0.596 -0.344 0.309) 0.755 6.856 ( -0.694 -0.400 -0.377) 0.885 7.040 ( 4.557 2.631 1.537) 5.482 7.078 ( 4.102 2.368 -2.129) 5.193 7.851 ( -3.585 -2.070 0.397) 4.159 7.860 ( -3.954 -2.283 -0.409) 4.584 ======================= Grid point 113 (20/24) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -0.442 -0.255 2.310) 2.366 0.630 ( 2.188 1.263 3.853) 4.607 0.632 ( -0.609 -0.351 -1.964) 2.086 0.691 ( -0.611 -0.352 -1.904) 2.030 0.766 ( 0.502 0.290 2.137) 2.215 0.823 ( 1.214 0.701 -3.139) 3.438 0.840 ( 4.503 2.600 1.225) 5.342 0.865 ( 2.736 1.580 -1.182) 3.373 0.990 ( -1.104 -0.637 1.765) 2.177 1.027 ( -0.245 -0.141 -1.727) 1.750 1.259 ( 0.255 0.147 1.742) 1.767 1.302 ( 1.089 0.629 -2.298) 2.620 1.351 ( -0.551 -0.318 1.166) 1.328 1.373 ( -0.435 -0.251 -0.997) 1.116 1.453 ( 2.524 1.457 1.853) 3.454 1.491 ( 2.770 1.599 -1.758) 3.649 1.644 ( 1.189 0.687 1.046) 1.726 1.666 ( 1.033 0.596 -1.046) 1.586 1.721 ( -2.631 -1.519 3.612) 4.720 1.788 ( -2.435 -1.406 -2.698) 3.897 1.910 ( 1.327 0.766 0.314) 1.565 1.924 ( 1.032 0.596 -0.937) 1.517 2.085 ( -0.390 -0.225 0.132) 0.469 2.088 ( -0.623 -0.359 -0.196) 0.745 2.097 ( 2.798 1.615 2.875) 4.325 2.154 ( 2.192 1.265 -2.620) 3.643 2.205 ( 0.261 0.151 1.339) 1.373 2.243 ( -1.034 -0.597 -2.141) 2.451 2.524 ( -1.628 -0.940 0.623) 1.981 2.531 ( -2.312 -1.335 -0.016) 2.669 4.112 ( 1.433 0.828 0.241) 1.673 4.116 ( 1.888 1.090 -0.196) 2.189 4.207 ( -1.067 -0.616 0.221) 1.252 4.212 ( -0.507 -0.293 -0.219) 0.625 4.248 ( -0.567 -0.328 0.185) 0.681 4.252 ( -0.141 -0.082 -0.272) 0.317 4.784 ( 0.024 0.014 0.445) 0.446 4.795 ( 0.135 0.078 -0.607) 0.627 4.885 ( 0.105 0.061 0.566) 0.579 4.898 ( 0.312 0.180 -0.634) 0.730 5.063 ( 4.192 2.420 0.653) 4.884 5.082 ( 4.143 2.392 -1.192) 4.930 5.264 ( 0.360 0.208 0.732) 0.842 5.278 ( 0.324 0.187 -0.648) 0.748 5.332 ( -1.747 -1.009 0.290) 2.038 5.338 ( -1.952 -1.127 -0.240) 2.267 5.411 ( -1.080 -0.624 0.200) 1.263 5.417 ( -0.658 -0.380 -0.352) 0.838 6.838 ( -0.254 -0.147 0.209) 0.360 6.843 ( -0.300 -0.173 -0.296) 0.455 7.129 ( 2.136 1.233 1.205) 2.745 7.153 ( 1.740 1.005 -1.165) 2.322 7.778 ( -1.857 -1.072 0.085) 2.146 7.779 ( -2.039 -1.177 0.009) 2.354 ======================= Grid point 118 (21/24) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 1.593 2.760 8.001) 8.612 0.620 ( 0.896 1.552 1.203) 2.158 0.657 ( 0.586 1.014 -0.989) 1.533 0.670 ( 0.396 0.687 -2.243) 2.379 0.720 ( 3.645 6.313 2.154) 7.602 0.744 ( 0.661 1.144 -0.147) 1.329 0.756 ( -0.362 -0.628 -1.559) 1.719 0.804 ( 2.461 4.263 -3.712) 6.165 0.959 ( 3.078 5.332 -0.312) 6.164 0.961 ( 2.544 4.406 -0.287) 5.096 1.068 ( 6.880 11.916 1.906) 13.891 1.107 ( 4.286 7.423 -1.818) 8.762 1.387 ( -0.525 -0.910 0.253) 1.081 1.391 ( -0.267 -0.462 -0.237) 0.584 1.440 ( -0.449 -0.777 1.410) 1.671 1.466 ( -0.501 -0.867 -1.119) 1.501 1.600 ( 0.682 1.181 0.811) 1.587 1.618 ( 0.775 1.343 -0.925) 1.805 1.691 ( 3.629 6.286 0.732) 7.296 1.712 ( 3.155 5.465 -1.124) 6.410 1.887 ( -1.755 -3.040 4.885) 6.015 1.961 ( -1.629 -2.821 -2.222) 3.943 2.067 ( -1.049 -1.817 0.460) 2.147 2.082 ( -1.188 -2.058 -0.258) 2.390 2.130 ( -0.220 -0.381 -0.129) 0.458 2.131 ( -0.196 -0.339 -0.147) 0.418 2.204 ( 0.111 0.193 1.671) 1.686 2.262 ( -0.243 -0.421 -3.277) 3.313 2.612 ( -2.409 -4.172 2.271) 5.326 2.652 ( -2.923 -5.063 -1.631) 6.070 4.062 ( 0.845 1.464 0.112) 1.695 4.064 ( 0.815 1.412 -0.095) 1.633 4.198 ( 0.608 1.054 0.764) 1.436 4.211 ( 0.678 1.174 -0.502) 1.446 4.239 ( 1.707 2.957 0.707) 3.487 4.264 ( 0.967 1.674 -1.688) 2.566 4.770 ( 0.513 0.889 -0.112) 1.033 4.772 ( 0.420 0.727 -0.269) 0.882 4.863 ( 0.205 0.355 -0.047) 0.413 4.864 ( 0.075 0.130 -0.081) 0.171 4.932 ( 2.348 4.066 0.245) 4.702 4.944 ( 2.572 4.454 -0.996) 5.239 5.234 ( -0.206 -0.357 0.615) 0.740 5.247 ( -0.209 -0.362 -0.571) 0.707 5.320 ( 1.720 2.980 0.631) 3.498 5.337 ( 1.561 2.704 -1.019) 3.284 5.512 ( -2.495 -4.321 0.514) 5.016 5.520 ( -2.555 -4.425 -0.218) 5.114 6.858 ( -0.119 -0.206 0.343) 0.417 6.865 ( -0.185 -0.321 -0.384) 0.533 7.007 ( 2.608 4.518 1.505) 5.430 7.046 ( 2.436 4.219 -2.368) 5.417 7.874 ( -2.106 -3.648 0.490) 4.241 7.885 ( -2.319 -4.017 -0.541) 4.670 ======================= Grid point 119 (22/24) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 1.350 1.115 4.650) 4.969 0.602 ( -0.179 -0.795 2.770) 2.887 0.648 ( -1.086 -0.401 -1.410) 1.824 0.688 ( 0.164 -0.600 -2.269) 2.353 0.740 ( 0.871 -0.098 0.296) 0.925 0.768 ( 1.928 -0.140 -1.750) 2.608 0.870 ( 1.940 7.887 1.730) 8.304 0.907 ( 1.137 6.913 -1.677) 7.204 1.021 ( -0.791 2.367 0.416) 2.530 1.040 ( 0.495 2.252 -1.351) 2.673 1.242 ( 2.537 2.326 1.796) 3.882 1.277 ( 3.873 4.438 -1.570) 6.096 1.375 ( -0.124 0.840 0.469) 0.970 1.382 ( -0.005 -0.022 -0.160) 0.162 1.431 ( 0.566 1.253 0.844) 1.614 1.454 ( 1.605 0.100 -1.183) 1.996 1.640 ( 1.259 2.408 0.771) 2.825 1.659 ( 1.254 2.039 -1.030) 2.606 1.761 ( -2.793 -0.615 2.992) 4.139 1.802 ( 0.625 0.360 -1.002) 1.234 1.866 ( 2.839 -0.295 0.560) 2.909 1.896 ( -0.043 -2.436 -1.854) 3.061 2.059 ( 1.230 0.648 1.610) 2.127 2.080 ( 1.599 0.037 0.169) 1.608 2.112 ( -1.232 0.156 -0.329) 1.284 2.126 ( 0.663 0.449 -1.456) 1.662 2.203 ( -0.198 -0.538 1.520) 1.625 2.244 ( -0.563 -1.378 -2.120) 2.591 2.538 ( -1.810 -2.453 0.922) 3.185 2.553 ( -2.566 -3.238 -0.489) 4.161 4.103 ( 1.438 2.111 0.182) 2.560 4.107 ( 1.439 2.441 -0.152) 2.838 4.202 ( -0.271 -0.983 0.493) 1.133 4.212 ( -0.914 -0.846 -0.478) 1.334 4.274 ( -0.531 1.284 0.034) 1.390 4.276 ( -0.210 1.527 -0.129) 1.547 4.776 ( 0.146 -0.521 0.177) 0.569 4.782 ( 0.563 -0.599 -0.363) 0.899 4.888 ( 1.058 1.416 0.111) 1.771 4.892 ( 1.311 1.562 -0.302) 2.062 5.034 ( 2.871 4.832 0.513) 5.644 5.050 ( 3.041 4.727 -1.060) 5.720 5.225 ( 0.919 -2.198 0.593) 2.455 5.237 ( 0.925 -2.408 -0.519) 2.631 5.362 ( -0.772 0.545 0.411) 1.031 5.371 ( -1.197 0.202 -0.374) 1.271 5.425 ( -1.513 -1.952 0.202) 2.478 5.430 ( -1.731 -1.927 -0.323) 2.610 6.855 ( -0.572 0.902 0.237) 1.094 6.860 ( -0.602 0.780 -0.268) 1.021 7.099 ( 2.759 2.578 1.212) 3.966 7.126 ( 2.372 1.861 -1.346) 3.302 7.793 ( -2.179 -3.136 0.155) 3.821 7.795 ( -2.407 -3.435 -0.096) 4.195 ======================= Grid point 120 (23/24) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.444 -0.769 2.697) 2.839 0.628 ( 0.122 -0.212 -2.072) 2.086 0.636 ( 0.360 -0.623 4.019) 4.083 0.674 ( 0.595 -1.031 0.085) 1.193 0.754 ( 0.191 -0.331 0.649) 0.754 0.795 ( 1.011 -1.751 -3.204) 3.789 0.941 ( -1.160 2.009 1.479) 2.752 0.961 ( -2.902 5.026 -0.673) 5.842 1.013 ( -2.220 3.845 0.950) 4.540 1.045 ( -1.120 1.939 -1.867) 2.915 1.261 ( -0.702 1.217 2.486) 2.855 1.314 ( -0.618 1.071 -2.534) 2.819 1.375 ( -0.725 1.256 -0.031) 1.451 1.378 ( -0.112 0.194 -0.289) 0.366 1.480 ( -0.515 0.892 1.174) 1.562 1.507 ( -0.016 0.027 -1.494) 1.495 1.670 ( -0.723 1.253 0.797) 1.652 1.687 ( -0.719 1.245 -0.861) 1.676 1.704 ( -0.481 0.833 3.078) 3.225 1.760 ( 0.298 -0.516 -2.141) 2.222 1.896 ( 1.136 -1.968 0.232) 2.284 1.906 ( 1.264 -2.189 -0.630) 2.605 2.081 ( 0.036 -0.062 0.309) 0.317 2.085 ( -0.041 0.071 -0.262) 0.274 2.124 ( -0.150 0.259 1.867) 1.890 2.160 ( 0.194 -0.335 -1.271) 1.329 2.200 ( 0.769 -1.332 -0.253) 1.559 2.212 ( 0.834 -1.444 -1.481) 2.230 2.504 ( 0.437 -0.758 0.511) 1.013 2.506 ( 0.432 -0.749 0.352) 0.933 4.141 ( -0.792 1.372 0.603) 1.695 4.153 ( -1.007 1.745 -0.604) 2.103 4.178 ( 0.564 -0.977 0.214) 1.149 4.182 ( 0.735 -1.273 -0.206) 1.485 4.274 ( -1.057 1.830 0.383) 2.147 4.282 ( -0.997 1.727 -0.417) 2.038 4.774 ( 0.424 -0.734 0.393) 0.934 4.783 ( 0.565 -0.979 -0.545) 1.255 4.908 ( -1.178 2.041 0.398) 2.390 4.918 ( -0.998 1.728 -0.509) 2.060 5.100 ( -0.167 0.289 0.662) 0.741 5.118 ( -0.125 0.216 -1.006) 1.036 5.225 ( 1.226 -2.123 0.551) 2.512 5.236 ( 1.288 -2.232 -0.527) 2.630 5.321 ( 0.558 -0.966 0.083) 1.118 5.323 ( 0.522 -0.905 -0.122) 1.052 5.419 ( -0.669 1.159 0.250) 1.362 5.425 ( -0.562 0.973 -0.307) 1.164 6.855 ( -0.851 1.473 0.194) 1.712 6.859 ( -0.805 1.394 -0.220) 1.625 7.143 ( -0.070 0.122 0.894) 0.905 7.160 ( 0.182 -0.315 -0.761) 0.844 7.750 ( 0.765 -1.325 0.131) 1.536 7.751 ( 0.715 -1.238 -0.032) 1.430 ======================= Grid point 127 (24/24) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -0.743 -1.288 3.174) 3.505 0.618 ( 0.418 0.724 0.753) 1.125 0.633 ( -0.235 -0.407 1.067) 1.166 0.659 ( -0.886 -1.535 1.787) 2.517 0.761 ( 0.585 1.014 -2.225) 2.514 0.763 ( 0.081 0.140 -1.956) 1.963 0.947 ( -0.065 -0.113 3.590) 3.592 1.011 ( 1.305 2.260 -2.538) 3.640 1.074 ( 1.228 2.126 -0.155) 2.460 1.080 ( 0.757 1.311 -0.716) 1.674 1.295 ( 1.267 2.194 2.070) 3.271 1.340 ( 0.863 1.494 -2.190) 2.788 1.373 ( -0.283 -0.490 0.053) 0.569 1.378 ( -0.602 -1.043 -0.334) 1.250 1.488 ( 1.917 3.320 0.503) 3.866 1.506 ( 1.696 2.938 -1.257) 3.618 1.677 ( 0.275 0.477 1.495) 1.594 1.701 ( 0.285 0.493 -0.970) 1.125 1.752 ( 0.549 0.951 1.430) 1.803 1.772 ( -0.706 -1.223 -0.421) 1.473 1.852 ( -0.512 -0.886 -0.119) 1.030 1.859 ( -0.664 -1.151 -0.624) 1.468 2.081 ( 0.409 0.709 0.082) 0.822 2.091 ( -0.021 -0.037 -0.375) 0.377 2.119 ( 0.639 1.107 0.533) 1.385 2.139 ( 1.027 1.780 -0.942) 2.260 2.182 ( -0.874 -1.513 0.571) 1.838 2.201 ( -1.484 -2.570 -1.241) 3.217 2.496 ( -0.675 -1.169 0.617) 1.484 2.499 ( -0.870 -1.506 0.309) 1.767 4.147 ( 0.999 1.730 0.514) 2.062 4.156 ( 1.022 1.770 -0.332) 2.071 4.179 ( -0.647 -1.120 0.412) 1.357 4.190 ( -0.636 -1.101 -0.612) 1.411 4.298 ( 0.447 0.775 0.188) 0.914 4.302 ( 0.359 0.623 -0.192) 0.744 4.765 ( -0.214 -0.370 0.054) 0.431 4.768 ( -0.266 -0.460 -0.194) 0.566 4.943 ( 1.686 2.921 0.086) 3.374 4.946 ( 1.527 2.645 -0.200) 3.060 5.087 ( -0.440 -0.761 0.582) 1.054 5.102 ( -0.384 -0.665 -0.859) 1.152 5.209 ( 1.161 2.011 0.288) 2.340 5.215 ( 1.029 1.782 -0.332) 2.084 5.306 ( -2.143 -3.711 0.066) 4.286 5.308 ( -2.307 -3.996 -0.123) 4.616 5.435 ( 0.578 1.001 0.134) 1.164 5.438 ( 0.452 0.783 -0.157) 0.918 6.877 ( 0.450 0.779 0.136) 0.910 6.879 ( 0.369 0.638 -0.079) 0.741 7.142 ( 0.742 1.285 0.548) 1.582 7.152 ( 0.318 0.551 -0.423) 0.764 7.734 ( -1.055 -1.827 0.170) 2.117 7.736 ( -0.966 -1.674 -0.086) 1.934 =================== 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 3/13230 10.0 18.784 18.784 12.978 0.000 0.000 -0.000 3/13230 20.0 6.447 6.447 3.621 0.000 0.000 -0.000 3/13230 30.0 3.650 3.650 1.952 0.000 0.000 -0.000 3/13230 40.0 2.527 2.527 1.333 0.000 0.000 -0.000 3/13230 50.0 1.930 1.930 1.014 0.000 0.000 -0.000 3/13230 60.0 1.562 1.562 0.821 0.000 0.000 -0.000 3/13230 70.0 1.314 1.314 0.690 0.000 0.000 -0.000 3/13230 80.0 1.136 1.136 0.596 0.000 0.000 -0.000 3/13230 90.0 1.001 1.001 0.525 0.000 0.000 -0.000 3/13230 100.0 0.896 0.896 0.470 0.000 0.000 -0.000 3/13230 110.0 0.812 0.812 0.425 0.000 0.000 -0.000 3/13230 120.0 0.742 0.742 0.388 0.000 0.000 -0.000 3/13230 130.0 0.684 0.684 0.357 0.000 0.000 -0.000 3/13230 140.0 0.634 0.634 0.331 0.000 0.000 -0.000 3/13230 150.0 0.591 0.591 0.308 0.000 0.000 -0.000 3/13230 160.0 0.554 0.554 0.289 0.000 0.000 -0.000 3/13230 170.0 0.521 0.521 0.271 0.000 0.000 -0.000 3/13230 180.0 0.492 0.492 0.256 0.000 0.000 -0.000 3/13230 190.0 0.466 0.466 0.242 0.000 0.000 -0.000 3/13230 200.0 0.443 0.443 0.230 0.000 0.000 -0.000 3/13230 210.0 0.422 0.422 0.219 0.000 0.000 -0.000 3/13230 220.0 0.402 0.402 0.209 0.000 0.000 -0.000 3/13230 230.0 0.385 0.385 0.200 0.000 0.000 -0.000 3/13230 240.0 0.369 0.369 0.191 0.000 0.000 -0.000 3/13230 250.0 0.354 0.354 0.184 0.000 0.000 -0.000 3/13230 260.0 0.341 0.341 0.177 0.000 0.000 -0.000 3/13230 270.0 0.328 0.328 0.170 0.000 0.000 -0.000 3/13230 280.0 0.316 0.316 0.164 0.000 0.000 -0.000 3/13230 290.0 0.305 0.305 0.158 0.000 0.000 -0.000 3/13230 300.0 0.295 0.295 0.153 0.000 0.000 -0.000 3/13230 310.0 0.286 0.286 0.148 0.000 0.000 -0.000 3/13230 320.0 0.277 0.277 0.143 0.000 0.000 -0.000 3/13230 330.0 0.269 0.269 0.139 0.000 0.000 -0.000 3/13230 340.0 0.261 0.261 0.135 0.000 0.000 -0.000 3/13230 350.0 0.253 0.253 0.131 0.000 0.000 -0.000 3/13230 360.0 0.246 0.246 0.127 0.000 0.000 -0.000 3/13230 370.0 0.240 0.240 0.124 0.000 0.000 -0.000 3/13230 380.0 0.233 0.233 0.121 0.000 0.000 -0.000 3/13230 390.0 0.227 0.227 0.118 0.000 0.000 -0.000 3/13230 400.0 0.222 0.222 0.115 0.000 0.000 -0.000 3/13230 410.0 0.216 0.216 0.112 0.000 0.000 -0.000 3/13230 420.0 0.211 0.211 0.109 0.000 0.000 -0.000 3/13230 430.0 0.206 0.206 0.107 0.000 0.000 -0.000 3/13230 440.0 0.202 0.202 0.104 0.000 0.000 -0.000 3/13230 450.0 0.197 0.197 0.102 0.000 0.000 -0.000 3/13230 460.0 0.193 0.193 0.100 0.000 0.000 -0.000 3/13230 470.0 0.189 0.189 0.098 0.000 0.000 -0.000 3/13230 480.0 0.185 0.185 0.095 0.000 0.000 -0.000 3/13230 490.0 0.181 0.181 0.094 0.000 0.000 -0.000 3/13230 500.0 0.178 0.178 0.092 0.000 0.000 -0.000 3/13230 510.0 0.174 0.174 0.090 0.000 0.000 -0.000 3/13230 520.0 0.171 0.171 0.088 0.000 0.000 -0.000 3/13230 530.0 0.167 0.167 0.086 0.000 0.000 -0.000 3/13230 540.0 0.164 0.164 0.085 0.000 0.000 -0.000 3/13230 550.0 0.161 0.161 0.083 0.000 0.000 -0.000 3/13230 560.0 0.159 0.159 0.082 0.000 0.000 -0.000 3/13230 570.0 0.156 0.156 0.080 0.000 0.000 -0.000 3/13230 580.0 0.153 0.153 0.079 0.000 0.000 -0.000 3/13230 590.0 0.151 0.151 0.078 0.000 0.000 -0.000 3/13230 600.0 0.148 0.148 0.076 0.000 0.000 -0.000 3/13230 610.0 0.146 0.146 0.075 0.000 0.000 -0.000 3/13230 620.0 0.143 0.143 0.074 0.000 0.000 -0.000 3/13230 630.0 0.141 0.141 0.073 0.000 0.000 -0.000 3/13230 640.0 0.139 0.139 0.072 0.000 0.000 -0.000 3/13230 650.0 0.137 0.137 0.070 0.000 0.000 -0.000 3/13230 660.0 0.135 0.135 0.069 0.000 0.000 -0.000 3/13230 670.0 0.133 0.133 0.068 0.000 0.000 -0.000 3/13230 680.0 0.131 0.131 0.067 0.000 0.000 -0.000 3/13230 690.0 0.129 0.129 0.066 0.000 0.000 -0.000 3/13230 700.0 0.127 0.127 0.065 0.000 0.000 -0.000 3/13230 710.0 0.125 0.125 0.065 0.000 0.000 -0.000 3/13230 720.0 0.123 0.123 0.064 0.000 0.000 -0.000 3/13230 730.0 0.122 0.122 0.063 0.000 0.000 -0.000 3/13230 740.0 0.120 0.120 0.062 0.000 0.000 -0.000 3/13230 750.0 0.118 0.118 0.061 0.000 0.000 -0.000 3/13230 760.0 0.117 0.117 0.060 0.000 0.000 -0.000 3/13230 770.0 0.115 0.115 0.060 0.000 0.000 -0.000 3/13230 780.0 0.114 0.114 0.059 0.000 0.000 -0.000 3/13230 790.0 0.113 0.113 0.058 0.000 0.000 -0.000 3/13230 800.0 0.111 0.111 0.057 0.000 0.000 -0.000 3/13230 810.0 0.110 0.110 0.057 0.000 0.000 -0.000 3/13230 820.0 0.108 0.108 0.056 0.000 0.000 -0.000 3/13230 830.0 0.107 0.107 0.055 0.000 0.000 -0.000 3/13230 840.0 0.106 0.106 0.055 0.000 0.000 -0.000 3/13230 850.0 0.105 0.105 0.054 0.000 0.000 -0.000 3/13230 860.0 0.103 0.103 0.053 0.000 0.000 -0.000 3/13230 870.0 0.102 0.102 0.053 0.000 0.000 -0.000 3/13230 880.0 0.101 0.101 0.052 0.000 0.000 -0.000 3/13230 890.0 0.100 0.100 0.051 0.000 0.000 -0.000 3/13230 900.0 0.099 0.099 0.051 0.000 0.000 -0.000 3/13230 910.0 0.098 0.098 0.050 0.000 0.000 -0.000 3/13230 920.0 0.097 0.097 0.050 0.000 0.000 -0.000 3/13230 930.0 0.096 0.096 0.049 0.000 0.000 -0.000 3/13230 940.0 0.095 0.095 0.049 0.000 0.000 -0.000 3/13230 950.0 0.094 0.094 0.048 0.000 0.000 -0.000 3/13230 960.0 0.093 0.093 0.048 0.000 0.000 -0.000 3/13230 970.0 0.092 0.092 0.047 0.000 0.000 -0.000 3/13230 980.0 0.091 0.091 0.047 0.000 0.000 -0.000 3/13230 990.0 0.090 0.090 0.046 0.000 0.000 -0.000 3/13230 1000.0 0.089 0.089 0.046 0.000 0.000 -0.000 3/13230 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:49:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|