----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:59:19]------------------------- 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: P4/nmm (129) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.991487570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.991487570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.882317060000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *3 Pb 0.50000000000000 0.00000000000000 0.68845084318208 207.200 *4 Pb 0.00000000000000 0.50000000000000 0.73160629836689 207.200 5 Pb 0.50000000000000 0.00000000000000 0.26839370163311 207.200 6 Pb 0.00000000000000 0.50000000000000 0.31154915681792 207.200 *7 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 *9 F 0.50000000000000 0.00000000000000 0.03559032545529 18.998 *10 F 0.76440177314331 0.26440177314331 0.18133669805491 18.998 11 F 0.26440177314331 0.23559822685669 0.81866330194509 18.998 12 F 0.76440177314331 0.73559822685669 0.18133669805491 18.998 13 F 0.73559822685669 0.76440177314331 0.81866330194509 18.998 14 F 0.23559822685669 0.26440177314331 0.18133669805491 18.998 15 F 0.00000000000000 0.50000000000000 0.96440967454472 18.998 16 F 0.73559822685669 0.23559822685669 0.81866330194509 18.998 17 F 0.26440177314331 0.76440177314331 0.81866330194509 18.998 18 F 0.23559822685669 0.73559822685669 0.18133669805491 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.991487570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.991487570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.882317060000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 *3 Pb 0.50000000000000 0.00000000000000 0.68845084318208 207.200 > 3 *4 Pb 0.00000000000000 0.50000000000000 0.73160629836689 207.200 > 4 5 Pb 0.50000000000000 0.00000000000000 0.26839370163311 207.200 > 5 6 Pb 0.00000000000000 0.50000000000000 0.31154915681792 207.200 > 6 *7 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 7 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8 *9 F 0.50000000000000 0.00000000000000 0.03559032545529 18.998 > 9 *10 F 0.76440177314331 0.26440177314331 0.18133669805491 18.998 > 10 11 F 0.26440177314331 0.23559822685669 0.81866330194509 18.998 > 11 12 F 0.76440177314331 0.73559822685669 0.18133669805491 18.998 > 12 13 F 0.73559822685669 0.76440177314331 0.81866330194509 18.998 > 13 14 F 0.23559822685669 0.26440177314331 0.18133669805491 18.998 > 14 15 F 0.00000000000000 0.50000000000000 0.96440967454472 18.998 > 15 16 F 0.73559822685669 0.23559822685669 0.81866330194509 18.998 > 16 17 F 0.26440177314331 0.76440177314331 0.81866330194509 18.998 > 17 18 F 0.23559822685669 0.73559822685669 0.18133669805491 18.998 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.982975140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.982975140000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.764634120000000 Atomic positions (fractional): *1 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 7 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 10 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 2 11 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 13 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 14 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 15 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 16 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 2 *17 Pb 0.25000000000000 0.00000000000000 0.34422542159104 207.200 > 3 18 Pb 0.75000000000000 0.00000000000000 0.34422542159104 207.200 > 3 19 Pb 0.25000000000000 0.50000000000000 0.34422542159104 207.200 > 3 20 Pb 0.75000000000000 0.50000000000000 0.34422542159104 207.200 > 3 21 Pb 0.25000000000000 0.00000000000000 0.84422542159104 207.200 > 3 22 Pb 0.75000000000000 0.00000000000000 0.84422542159104 207.200 > 3 23 Pb 0.25000000000000 0.50000000000000 0.84422542159104 207.200 > 3 24 Pb 0.75000000000000 0.50000000000000 0.84422542159104 207.200 > 3 *25 Pb 0.00000000000000 0.25000000000000 0.36580314918345 207.200 > 4 26 Pb 0.50000000000000 0.25000000000000 0.36580314918345 207.200 > 4 27 Pb 0.00000000000000 0.75000000000000 0.36580314918345 207.200 > 4 28 Pb 0.50000000000000 0.75000000000000 0.36580314918345 207.200 > 4 29 Pb 0.00000000000000 0.25000000000000 0.86580314918345 207.200 > 4 30 Pb 0.50000000000000 0.25000000000000 0.86580314918345 207.200 > 4 31 Pb 0.00000000000000 0.75000000000000 0.86580314918345 207.200 > 4 32 Pb 0.50000000000000 0.75000000000000 0.86580314918345 207.200 > 4 33 Pb 0.25000000000000 0.00000000000000 0.13419685081655 207.200 > 5 34 Pb 0.75000000000000 0.00000000000000 0.13419685081655 207.200 > 5 35 Pb 0.25000000000000 0.50000000000000 0.13419685081655 207.200 > 5 36 Pb 0.75000000000000 0.50000000000000 0.13419685081655 207.200 > 5 37 Pb 0.25000000000000 0.00000000000000 0.63419685081655 207.200 > 5 38 Pb 0.75000000000000 0.00000000000000 0.63419685081655 207.200 > 5 39 Pb 0.25000000000000 0.50000000000000 0.63419685081655 207.200 > 5 40 Pb 0.75000000000000 0.50000000000000 0.63419685081655 207.200 > 5 41 Pb 0.00000000000000 0.25000000000000 0.15577457840896 207.200 > 6 42 Pb 0.50000000000000 0.25000000000000 0.15577457840896 207.200 > 6 43 Pb 0.00000000000000 0.75000000000000 0.15577457840896 207.200 > 6 44 Pb 0.50000000000000 0.75000000000000 0.15577457840896 207.200 > 6 45 Pb 0.00000000000000 0.25000000000000 0.65577457840896 207.200 > 6 46 Pb 0.50000000000000 0.25000000000000 0.65577457840896 207.200 > 6 47 Pb 0.00000000000000 0.75000000000000 0.65577457840896 207.200 > 6 48 Pb 0.50000000000000 0.75000000000000 0.65577457840896 207.200 > 6 *49 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 7 50 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 7 51 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 7 52 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 7 53 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 7 54 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 7 55 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 7 56 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 7 57 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 8 58 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 8 59 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 8 60 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 8 61 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 8 62 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 8 63 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 8 64 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 8 *65 F 0.25000000000000 0.00000000000000 0.01779516272764 18.998 > 9 66 F 0.75000000000000 0.00000000000000 0.01779516272764 18.998 > 9 67 F 0.25000000000000 0.50000000000000 0.01779516272764 18.998 > 9 68 F 0.75000000000000 0.50000000000000 0.01779516272764 18.998 > 9 69 F 0.25000000000000 0.00000000000000 0.51779516272764 18.998 > 9 70 F 0.75000000000000 0.00000000000000 0.51779516272764 18.998 > 9 71 F 0.25000000000000 0.50000000000000 0.51779516272764 18.998 > 9 72 F 0.75000000000000 0.50000000000000 0.51779516272764 18.998 > 9 *73 F 0.38220088657166 0.13220088657166 0.09066834902746 18.998 > 10 74 F 0.88220088657166 0.13220088657166 0.09066834902746 18.998 > 10 75 F 0.38220088657166 0.63220088657166 0.09066834902746 18.998 > 10 76 F 0.88220088657166 0.63220088657166 0.09066834902746 18.998 > 10 77 F 0.38220088657166 0.13220088657166 0.59066834902746 18.998 > 10 78 F 0.88220088657166 0.13220088657166 0.59066834902746 18.998 > 10 79 F 0.38220088657166 0.63220088657166 0.59066834902746 18.998 > 10 80 F 0.88220088657166 0.63220088657166 0.59066834902746 18.998 > 10 81 F 0.13220088657166 0.11779911342834 0.40933165097254 18.998 > 11 82 F 0.63220088657166 0.11779911342834 0.40933165097254 18.998 > 11 83 F 0.13220088657166 0.61779911342834 0.40933165097254 18.998 > 11 84 F 0.63220088657166 0.61779911342834 0.40933165097254 18.998 > 11 85 F 0.13220088657166 0.11779911342834 0.90933165097254 18.998 > 11 86 F 0.63220088657166 0.11779911342834 0.90933165097254 18.998 > 11 87 F 0.13220088657166 0.61779911342834 0.90933165097254 18.998 > 11 88 F 0.63220088657166 0.61779911342834 0.90933165097254 18.998 > 11 89 F 0.38220088657166 0.36779911342834 0.09066834902746 18.998 > 12 90 F 0.88220088657166 0.36779911342834 0.09066834902746 18.998 > 12 91 F 0.38220088657166 0.86779911342834 0.09066834902746 18.998 > 12 92 F 0.88220088657166 0.86779911342834 0.09066834902746 18.998 > 12 93 F 0.38220088657166 0.36779911342834 0.59066834902746 18.998 > 12 94 F 0.88220088657166 0.36779911342834 0.59066834902746 18.998 > 12 95 F 0.38220088657166 0.86779911342834 0.59066834902746 18.998 > 12 96 F 0.88220088657166 0.86779911342834 0.59066834902746 18.998 > 12 97 F 0.36779911342834 0.38220088657166 0.40933165097254 18.998 > 13 98 F 0.86779911342834 0.38220088657166 0.40933165097254 18.998 > 13 99 F 0.36779911342834 0.88220088657166 0.40933165097254 18.998 > 13 100 F 0.86779911342834 0.88220088657166 0.40933165097254 18.998 > 13 101 F 0.36779911342834 0.38220088657166 0.90933165097254 18.998 > 13 102 F 0.86779911342834 0.38220088657166 0.90933165097254 18.998 > 13 103 F 0.36779911342834 0.88220088657166 0.90933165097254 18.998 > 13 104 F 0.86779911342834 0.88220088657166 0.90933165097254 18.998 > 13 105 F 0.11779911342834 0.13220088657166 0.09066834902746 18.998 > 14 106 F 0.61779911342834 0.13220088657166 0.09066834902746 18.998 > 14 107 F 0.11779911342834 0.63220088657166 0.09066834902746 18.998 > 14 108 F 0.61779911342834 0.63220088657166 0.09066834902746 18.998 > 14 109 F 0.11779911342834 0.13220088657166 0.59066834902746 18.998 > 14 110 F 0.61779911342834 0.13220088657166 0.59066834902746 18.998 > 14 111 F 0.11779911342834 0.63220088657166 0.59066834902746 18.998 > 14 112 F 0.61779911342834 0.63220088657166 0.59066834902746 18.998 > 14 113 F 0.00000000000000 0.25000000000000 0.48220483727236 18.998 > 15 114 F 0.50000000000000 0.25000000000000 0.48220483727236 18.998 > 15 115 F 0.00000000000000 0.75000000000000 0.48220483727236 18.998 > 15 116 F 0.50000000000000 0.75000000000000 0.48220483727236 18.998 > 15 117 F 0.00000000000000 0.25000000000000 0.98220483727236 18.998 > 15 118 F 0.50000000000000 0.25000000000000 0.98220483727236 18.998 > 15 119 F 0.00000000000000 0.75000000000000 0.98220483727236 18.998 > 15 120 F 0.50000000000000 0.75000000000000 0.98220483727236 18.998 > 15 121 F 0.36779911342834 0.11779911342834 0.40933165097254 18.998 > 16 122 F 0.86779911342834 0.11779911342834 0.40933165097254 18.998 > 16 123 F 0.36779911342834 0.61779911342834 0.40933165097254 18.998 > 16 124 F 0.86779911342834 0.61779911342834 0.40933165097254 18.998 > 16 125 F 0.36779911342834 0.11779911342834 0.90933165097254 18.998 > 16 126 F 0.86779911342834 0.11779911342834 0.90933165097254 18.998 > 16 127 F 0.36779911342834 0.61779911342834 0.90933165097254 18.998 > 16 128 F 0.86779911342834 0.61779911342834 0.90933165097254 18.998 > 16 129 F 0.13220088657166 0.38220088657166 0.40933165097254 18.998 > 17 130 F 0.63220088657166 0.38220088657166 0.40933165097254 18.998 > 17 131 F 0.13220088657166 0.88220088657166 0.40933165097254 18.998 > 17 132 F 0.63220088657166 0.88220088657166 0.40933165097254 18.998 > 17 133 F 0.13220088657166 0.38220088657166 0.90933165097254 18.998 > 17 134 F 0.63220088657166 0.38220088657166 0.90933165097254 18.998 > 17 135 F 0.13220088657166 0.88220088657166 0.90933165097254 18.998 > 17 136 F 0.63220088657166 0.88220088657166 0.90933165097254 18.998 > 17 137 F 0.11779911342834 0.36779911342834 0.09066834902746 18.998 > 18 138 F 0.61779911342834 0.36779911342834 0.09066834902746 18.998 > 18 139 F 0.11779911342834 0.86779911342834 0.09066834902746 18.998 > 18 140 F 0.61779911342834 0.86779911342834 0.09066834902746 18.998 > 18 141 F 0.11779911342834 0.36779911342834 0.59066834902746 18.998 > 18 142 F 0.61779911342834 0.36779911342834 0.59066834902746 18.998 > 18 143 F 0.11779911342834 0.86779911342834 0.59066834902746 18.998 > 18 144 F 0.61779911342834 0.86779911342834 0.59066834902746 18.998 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4962081 0.0000000 0.0000000 0.0000000 4.4962081 0.0000000 0.0000000 0.0000000 3.8067569 -------------------------- Born effective charges -------------------------- 1 Ba 2.6996257 0.0000000 0.0000000 0.0000000 2.6996257 0.0000000 0.0000000 0.0000000 3.5582208 2 Ba 2.6996257 0.0000000 0.0000000 0.0000000 2.6996257 0.0000000 0.0000000 0.0000000 3.5582208 3 Pb 3.8056292 0.0000000 0.0000000 0.0000000 3.8056292 0.0000000 0.0000000 0.0000000 3.0002647 4 Pb 3.4696968 0.0000000 0.0000000 0.0000000 3.4696968 0.0000000 0.0000000 0.0000000 3.1195594 5 Pb 3.4696968 0.0000000 0.0000000 0.0000000 3.4696968 0.0000000 0.0000000 0.0000000 3.1195594 6 Pb 3.8056292 0.0000000 0.0000000 0.0000000 3.8056292 0.0000000 0.0000000 0.0000000 3.0002647 7 I -1.8827187 0.0000000 0.0000000 0.0000000 -1.8827187 0.0000000 0.0000000 0.0000000 -1.0686597 8 I -1.8827187 0.0000000 0.0000000 0.0000000 -1.8827187 0.0000000 0.0000000 0.0000000 -1.0686597 9 F -1.1927705 0.0000000 0.0000000 0.0000000 -1.1927705 0.0000000 0.0000000 0.0000000 -2.2571855 10 F -1.7248656 -0.7296711 -0.1508095 -0.7296711 -1.7248656 -0.1508095 -0.1417571 -0.1417571 -1.5880499 11 F -1.7248656 0.7296711 0.1508095 0.7296711 -1.7248656 -0.1508095 0.1417571 -0.1417571 -1.5880499 12 F -1.7248656 0.7296711 -0.1508095 0.7296711 -1.7248656 0.1508095 -0.1417571 0.1417571 -1.5880499 13 F -1.7248656 0.7296711 -0.1508095 0.7296711 -1.7248656 0.1508095 -0.1417571 0.1417571 -1.5880499 14 F -1.7248656 0.7296711 0.1508095 0.7296711 -1.7248656 -0.1508095 0.1417571 -0.1417571 -1.5880499 15 F -1.1927705 0.0000000 0.0000000 0.0000000 -1.1927705 0.0000000 0.0000000 0.0000000 -2.2571855 16 F -1.7248656 -0.7296711 -0.1508095 -0.7296711 -1.7248656 -0.1508095 -0.1417571 -0.1417571 -1.5880499 17 F -1.7248656 -0.7296711 0.1508095 -0.7296711 -1.7248656 0.1508095 0.1417571 0.1417571 -1.5880499 18 F -1.7248656 -0.7296711 0.1508095 -0.7296711 -1.7248656 0.1508095 0.1417571 0.1417571 -1.5880499 ---------------------------------------------------------------------------- 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: 885 Number of blocks in projector: 893 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 298 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 270 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 179 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (885, 870), data: False |-- (138, 137), data: True |-- (179, 173), data: True |-- (270, 264), data: True |-- (298, 296), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.076 Solver_block: 160 / 160 - Time: 0.697 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.793 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 885 Number of blocks in projector: 893 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 298 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 270 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 179 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (885, 870), data: False |-- (138, 137), data: True |-- (179, 173), data: True |-- (270, 264), data: True |-- (298, 296), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:59:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:59:30]------------------------- 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: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.991487570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.991487570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.882317060000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 3 Pb 0.50000000000000 0.00000000000000 0.68845084318208 207.200 4 Pb 0.00000000000000 0.50000000000000 0.73160629836689 207.200 5 Pb 0.50000000000000 0.00000000000000 0.26839370163311 207.200 6 Pb 0.00000000000000 0.50000000000000 0.31154915681792 207.200 7 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 9 F 0.50000000000000 0.00000000000000 0.03559032545529 18.998 10 F 0.76440177314331 0.26440177314331 0.18133669805491 18.998 11 F 0.26440177314331 0.23559822685669 0.81866330194509 18.998 12 F 0.76440177314331 0.73559822685669 0.18133669805491 18.998 13 F 0.73559822685669 0.76440177314331 0.81866330194509 18.998 14 F 0.23559822685669 0.26440177314331 0.18133669805491 18.998 15 F 0.00000000000000 0.50000000000000 0.96440967454472 18.998 16 F 0.73559822685669 0.23559822685669 0.81866330194509 18.998 17 F 0.26440177314331 0.76440177314331 0.81866330194509 18.998 18 F 0.23559822685669 0.73559822685669 0.18133669805491 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.982975140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.982975140000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.764634120000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 7 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 9 10 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 9 11 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 9 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 9 14 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 9 15 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 9 16 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 9 17 Pb 0.25000000000000 0.00000000000000 0.34422542159104 207.200 > 17 18 Pb 0.75000000000000 0.00000000000000 0.34422542159104 207.200 > 17 19 Pb 0.25000000000000 0.50000000000000 0.34422542159104 207.200 > 17 20 Pb 0.75000000000000 0.50000000000000 0.34422542159104 207.200 > 17 21 Pb 0.25000000000000 0.00000000000000 0.84422542159104 207.200 > 17 22 Pb 0.75000000000000 0.00000000000000 0.84422542159104 207.200 > 17 23 Pb 0.25000000000000 0.50000000000000 0.84422542159104 207.200 > 17 24 Pb 0.75000000000000 0.50000000000000 0.84422542159104 207.200 > 17 25 Pb 0.00000000000000 0.25000000000000 0.36580314918345 207.200 > 25 26 Pb 0.50000000000000 0.25000000000000 0.36580314918345 207.200 > 25 27 Pb 0.00000000000000 0.75000000000000 0.36580314918345 207.200 > 25 28 Pb 0.50000000000000 0.75000000000000 0.36580314918345 207.200 > 25 29 Pb 0.00000000000000 0.25000000000000 0.86580314918345 207.200 > 25 30 Pb 0.50000000000000 0.25000000000000 0.86580314918345 207.200 > 25 31 Pb 0.00000000000000 0.75000000000000 0.86580314918345 207.200 > 25 32 Pb 0.50000000000000 0.75000000000000 0.86580314918345 207.200 > 25 33 Pb 0.25000000000000 0.00000000000000 0.13419685081655 207.200 > 33 34 Pb 0.75000000000000 0.00000000000000 0.13419685081655 207.200 > 33 35 Pb 0.25000000000000 0.50000000000000 0.13419685081655 207.200 > 33 36 Pb 0.75000000000000 0.50000000000000 0.13419685081655 207.200 > 33 37 Pb 0.25000000000000 0.00000000000000 0.63419685081655 207.200 > 33 38 Pb 0.75000000000000 0.00000000000000 0.63419685081655 207.200 > 33 39 Pb 0.25000000000000 0.50000000000000 0.63419685081655 207.200 > 33 40 Pb 0.75000000000000 0.50000000000000 0.63419685081655 207.200 > 33 41 Pb 0.00000000000000 0.25000000000000 0.15577457840896 207.200 > 41 42 Pb 0.50000000000000 0.25000000000000 0.15577457840896 207.200 > 41 43 Pb 0.00000000000000 0.75000000000000 0.15577457840896 207.200 > 41 44 Pb 0.50000000000000 0.75000000000000 0.15577457840896 207.200 > 41 45 Pb 0.00000000000000 0.25000000000000 0.65577457840896 207.200 > 41 46 Pb 0.50000000000000 0.25000000000000 0.65577457840896 207.200 > 41 47 Pb 0.00000000000000 0.75000000000000 0.65577457840896 207.200 > 41 48 Pb 0.50000000000000 0.75000000000000 0.65577457840896 207.200 > 41 49 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 49 50 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 49 51 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 49 52 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 49 53 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 49 54 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 49 55 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 49 56 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 49 57 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 57 58 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 57 59 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 57 60 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 57 61 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 57 62 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 57 63 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 57 64 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 57 65 F 0.25000000000000 0.00000000000000 0.01779516272764 18.998 > 65 66 F 0.75000000000000 0.00000000000000 0.01779516272764 18.998 > 65 67 F 0.25000000000000 0.50000000000000 0.01779516272764 18.998 > 65 68 F 0.75000000000000 0.50000000000000 0.01779516272764 18.998 > 65 69 F 0.25000000000000 0.00000000000000 0.51779516272764 18.998 > 65 70 F 0.75000000000000 0.00000000000000 0.51779516272764 18.998 > 65 71 F 0.25000000000000 0.50000000000000 0.51779516272764 18.998 > 65 72 F 0.75000000000000 0.50000000000000 0.51779516272764 18.998 > 65 73 F 0.38220088657166 0.13220088657166 0.09066834902746 18.998 > 73 74 F 0.88220088657166 0.13220088657166 0.09066834902746 18.998 > 73 75 F 0.38220088657166 0.63220088657166 0.09066834902746 18.998 > 73 76 F 0.88220088657166 0.63220088657166 0.09066834902746 18.998 > 73 77 F 0.38220088657166 0.13220088657166 0.59066834902746 18.998 > 73 78 F 0.88220088657166 0.13220088657166 0.59066834902746 18.998 > 73 79 F 0.38220088657166 0.63220088657166 0.59066834902746 18.998 > 73 80 F 0.88220088657166 0.63220088657166 0.59066834902746 18.998 > 73 81 F 0.13220088657166 0.11779911342834 0.40933165097254 18.998 > 81 82 F 0.63220088657166 0.11779911342834 0.40933165097254 18.998 > 81 83 F 0.13220088657166 0.61779911342834 0.40933165097254 18.998 > 81 84 F 0.63220088657166 0.61779911342834 0.40933165097254 18.998 > 81 85 F 0.13220088657166 0.11779911342834 0.90933165097254 18.998 > 81 86 F 0.63220088657166 0.11779911342834 0.90933165097254 18.998 > 81 87 F 0.13220088657166 0.61779911342834 0.90933165097254 18.998 > 81 88 F 0.63220088657166 0.61779911342834 0.90933165097254 18.998 > 81 89 F 0.38220088657166 0.36779911342834 0.09066834902746 18.998 > 89 90 F 0.88220088657166 0.36779911342834 0.09066834902746 18.998 > 89 91 F 0.38220088657166 0.86779911342834 0.09066834902746 18.998 > 89 92 F 0.88220088657166 0.86779911342834 0.09066834902746 18.998 > 89 93 F 0.38220088657166 0.36779911342834 0.59066834902746 18.998 > 89 94 F 0.88220088657166 0.36779911342834 0.59066834902746 18.998 > 89 95 F 0.38220088657166 0.86779911342834 0.59066834902746 18.998 > 89 96 F 0.88220088657166 0.86779911342834 0.59066834902746 18.998 > 89 97 F 0.36779911342834 0.38220088657166 0.40933165097254 18.998 > 97 98 F 0.86779911342834 0.38220088657166 0.40933165097254 18.998 > 97 99 F 0.36779911342834 0.88220088657166 0.40933165097254 18.998 > 97 100 F 0.86779911342834 0.88220088657166 0.40933165097254 18.998 > 97 101 F 0.36779911342834 0.38220088657166 0.90933165097254 18.998 > 97 102 F 0.86779911342834 0.38220088657166 0.90933165097254 18.998 > 97 103 F 0.36779911342834 0.88220088657166 0.90933165097254 18.998 > 97 104 F 0.86779911342834 0.88220088657166 0.90933165097254 18.998 > 97 105 F 0.11779911342834 0.13220088657166 0.09066834902746 18.998 > 105 106 F 0.61779911342834 0.13220088657166 0.09066834902746 18.998 > 105 107 F 0.11779911342834 0.63220088657166 0.09066834902746 18.998 > 105 108 F 0.61779911342834 0.63220088657166 0.09066834902746 18.998 > 105 109 F 0.11779911342834 0.13220088657166 0.59066834902746 18.998 > 105 110 F 0.61779911342834 0.13220088657166 0.59066834902746 18.998 > 105 111 F 0.11779911342834 0.63220088657166 0.59066834902746 18.998 > 105 112 F 0.61779911342834 0.63220088657166 0.59066834902746 18.998 > 105 113 F 0.00000000000000 0.25000000000000 0.48220483727236 18.998 > 113 114 F 0.50000000000000 0.25000000000000 0.48220483727236 18.998 > 113 115 F 0.00000000000000 0.75000000000000 0.48220483727236 18.998 > 113 116 F 0.50000000000000 0.75000000000000 0.48220483727236 18.998 > 113 117 F 0.00000000000000 0.25000000000000 0.98220483727236 18.998 > 113 118 F 0.50000000000000 0.25000000000000 0.98220483727236 18.998 > 113 119 F 0.00000000000000 0.75000000000000 0.98220483727236 18.998 > 113 120 F 0.50000000000000 0.75000000000000 0.98220483727236 18.998 > 113 121 F 0.36779911342834 0.11779911342834 0.40933165097254 18.998 > 121 122 F 0.86779911342834 0.11779911342834 0.40933165097254 18.998 > 121 123 F 0.36779911342834 0.61779911342834 0.40933165097254 18.998 > 121 124 F 0.86779911342834 0.61779911342834 0.40933165097254 18.998 > 121 125 F 0.36779911342834 0.11779911342834 0.90933165097254 18.998 > 121 126 F 0.86779911342834 0.11779911342834 0.90933165097254 18.998 > 121 127 F 0.36779911342834 0.61779911342834 0.90933165097254 18.998 > 121 128 F 0.86779911342834 0.61779911342834 0.90933165097254 18.998 > 121 129 F 0.13220088657166 0.38220088657166 0.40933165097254 18.998 > 129 130 F 0.63220088657166 0.38220088657166 0.40933165097254 18.998 > 129 131 F 0.13220088657166 0.88220088657166 0.40933165097254 18.998 > 129 132 F 0.63220088657166 0.88220088657166 0.40933165097254 18.998 > 129 133 F 0.13220088657166 0.38220088657166 0.90933165097254 18.998 > 129 134 F 0.63220088657166 0.38220088657166 0.90933165097254 18.998 > 129 135 F 0.13220088657166 0.88220088657166 0.90933165097254 18.998 > 129 136 F 0.63220088657166 0.88220088657166 0.90933165097254 18.998 > 129 137 F 0.11779911342834 0.36779911342834 0.09066834902746 18.998 > 137 138 F 0.61779911342834 0.36779911342834 0.09066834902746 18.998 > 137 139 F 0.11779911342834 0.86779911342834 0.09066834902746 18.998 > 137 140 F 0.61779911342834 0.86779911342834 0.09066834902746 18.998 > 137 141 F 0.11779911342834 0.36779911342834 0.59066834902746 18.998 > 137 142 F 0.61779911342834 0.36779911342834 0.59066834902746 18.998 > 137 143 F 0.11779911342834 0.86779911342834 0.59066834902746 18.998 > 137 144 F 0.61779911342834 0.86779911342834 0.59066834902746 18.998 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4962081 0.0000000 0.0000000 0.0000000 4.4962081 0.0000000 0.0000000 0.0000000 3.8067569 -------------------------- Born effective charges -------------------------- 1 Ba 2.6996257 0.0000000 0.0000000 0.0000000 2.6996257 0.0000000 0.0000000 0.0000000 3.5582208 2 Ba 2.6996257 0.0000000 0.0000000 0.0000000 2.6996257 0.0000000 0.0000000 0.0000000 3.5582208 3 Pb 3.8056292 0.0000000 0.0000000 0.0000000 3.8056292 0.0000000 0.0000000 0.0000000 3.0002647 4 Pb 3.4696968 0.0000000 0.0000000 0.0000000 3.4696968 0.0000000 0.0000000 0.0000000 3.1195594 5 Pb 3.4696968 0.0000000 0.0000000 0.0000000 3.4696968 0.0000000 0.0000000 0.0000000 3.1195594 6 Pb 3.8056292 0.0000000 0.0000000 0.0000000 3.8056292 0.0000000 0.0000000 0.0000000 3.0002647 7 I -1.8827187 0.0000000 0.0000000 0.0000000 -1.8827187 0.0000000 0.0000000 0.0000000 -1.0686597 8 I -1.8827187 0.0000000 0.0000000 0.0000000 -1.8827187 0.0000000 0.0000000 0.0000000 -1.0686597 9 F -1.1927705 0.0000000 0.0000000 0.0000000 -1.1927705 0.0000000 0.0000000 0.0000000 -2.2571855 10 F -1.7248656 -0.7296711 -0.1508095 -0.7296711 -1.7248656 -0.1508095 -0.1417571 -0.1417571 -1.5880499 11 F -1.7248656 0.7296711 0.1508095 0.7296711 -1.7248656 -0.1508095 0.1417571 -0.1417571 -1.5880499 12 F -1.7248656 0.7296711 -0.1508095 0.7296711 -1.7248656 0.1508095 -0.1417571 0.1417571 -1.5880499 13 F -1.7248656 0.7296711 -0.1508095 0.7296711 -1.7248656 0.1508095 -0.1417571 0.1417571 -1.5880499 14 F -1.7248656 0.7296711 0.1508095 0.7296711 -1.7248656 -0.1508095 0.1417571 -0.1417571 -1.5880499 15 F -1.1927705 0.0000000 0.0000000 0.0000000 -1.1927705 0.0000000 0.0000000 0.0000000 -2.2571855 16 F -1.7248656 -0.7296711 -0.1508095 -0.7296711 -1.7248656 -0.1508095 -0.1417571 -0.1417571 -1.5880499 17 F -1.7248656 -0.7296711 0.1508095 -0.7296711 -1.7248656 0.1508095 0.1417571 0.1417571 -1.5880499 18 F -1.7248656 -0.7296711 0.1508095 -0.7296711 -1.7248656 0.1508095 0.1417571 0.1417571 -1.5880499 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000018 (xzx) -0.00000018 (xzx) -0.00000018 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:59:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:59:47]------------------------- 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: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.991487570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.991487570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.882317060000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 3 Pb 0.50000000000000 0.00000000000000 0.68845084318208 207.200 4 Pb 0.00000000000000 0.50000000000000 0.73160629836689 207.200 5 Pb 0.50000000000000 0.00000000000000 0.26839370163311 207.200 6 Pb 0.00000000000000 0.50000000000000 0.31154915681792 207.200 7 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 9 F 0.50000000000000 0.00000000000000 0.03559032545529 18.998 10 F 0.76440177314331 0.26440177314331 0.18133669805491 18.998 11 F 0.26440177314331 0.23559822685669 0.81866330194509 18.998 12 F 0.76440177314331 0.73559822685669 0.18133669805491 18.998 13 F 0.73559822685669 0.76440177314331 0.81866330194509 18.998 14 F 0.23559822685669 0.26440177314331 0.18133669805491 18.998 15 F 0.00000000000000 0.50000000000000 0.96440967454472 18.998 16 F 0.73559822685669 0.23559822685669 0.81866330194509 18.998 17 F 0.26440177314331 0.76440177314331 0.81866330194509 18.998 18 F 0.23559822685669 0.73559822685669 0.18133669805491 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.982975140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.982975140000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.764634120000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 7 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 9 10 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 9 11 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 9 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 9 14 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 9 15 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 9 16 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 9 17 Pb 0.25000000000000 0.00000000000000 0.34422542159104 207.200 > 17 18 Pb 0.75000000000000 0.00000000000000 0.34422542159104 207.200 > 17 19 Pb 0.25000000000000 0.50000000000000 0.34422542159104 207.200 > 17 20 Pb 0.75000000000000 0.50000000000000 0.34422542159104 207.200 > 17 21 Pb 0.25000000000000 0.00000000000000 0.84422542159104 207.200 > 17 22 Pb 0.75000000000000 0.00000000000000 0.84422542159104 207.200 > 17 23 Pb 0.25000000000000 0.50000000000000 0.84422542159104 207.200 > 17 24 Pb 0.75000000000000 0.50000000000000 0.84422542159104 207.200 > 17 25 Pb 0.00000000000000 0.25000000000000 0.36580314918345 207.200 > 25 26 Pb 0.50000000000000 0.25000000000000 0.36580314918345 207.200 > 25 27 Pb 0.00000000000000 0.75000000000000 0.36580314918345 207.200 > 25 28 Pb 0.50000000000000 0.75000000000000 0.36580314918345 207.200 > 25 29 Pb 0.00000000000000 0.25000000000000 0.86580314918345 207.200 > 25 30 Pb 0.50000000000000 0.25000000000000 0.86580314918345 207.200 > 25 31 Pb 0.00000000000000 0.75000000000000 0.86580314918345 207.200 > 25 32 Pb 0.50000000000000 0.75000000000000 0.86580314918345 207.200 > 25 33 Pb 0.25000000000000 0.00000000000000 0.13419685081655 207.200 > 33 34 Pb 0.75000000000000 0.00000000000000 0.13419685081655 207.200 > 33 35 Pb 0.25000000000000 0.50000000000000 0.13419685081655 207.200 > 33 36 Pb 0.75000000000000 0.50000000000000 0.13419685081655 207.200 > 33 37 Pb 0.25000000000000 0.00000000000000 0.63419685081655 207.200 > 33 38 Pb 0.75000000000000 0.00000000000000 0.63419685081655 207.200 > 33 39 Pb 0.25000000000000 0.50000000000000 0.63419685081655 207.200 > 33 40 Pb 0.75000000000000 0.50000000000000 0.63419685081655 207.200 > 33 41 Pb 0.00000000000000 0.25000000000000 0.15577457840896 207.200 > 41 42 Pb 0.50000000000000 0.25000000000000 0.15577457840896 207.200 > 41 43 Pb 0.00000000000000 0.75000000000000 0.15577457840896 207.200 > 41 44 Pb 0.50000000000000 0.75000000000000 0.15577457840896 207.200 > 41 45 Pb 0.00000000000000 0.25000000000000 0.65577457840896 207.200 > 41 46 Pb 0.50000000000000 0.25000000000000 0.65577457840896 207.200 > 41 47 Pb 0.00000000000000 0.75000000000000 0.65577457840896 207.200 > 41 48 Pb 0.50000000000000 0.75000000000000 0.65577457840896 207.200 > 41 49 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 49 50 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 49 51 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 49 52 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 49 53 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 49 54 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 49 55 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 49 56 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 49 57 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 57 58 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 57 59 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 57 60 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 57 61 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 57 62 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 57 63 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 57 64 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 57 65 F 0.25000000000000 0.00000000000000 0.01779516272764 18.998 > 65 66 F 0.75000000000000 0.00000000000000 0.01779516272764 18.998 > 65 67 F 0.25000000000000 0.50000000000000 0.01779516272764 18.998 > 65 68 F 0.75000000000000 0.50000000000000 0.01779516272764 18.998 > 65 69 F 0.25000000000000 0.00000000000000 0.51779516272764 18.998 > 65 70 F 0.75000000000000 0.00000000000000 0.51779516272764 18.998 > 65 71 F 0.25000000000000 0.50000000000000 0.51779516272764 18.998 > 65 72 F 0.75000000000000 0.50000000000000 0.51779516272764 18.998 > 65 73 F 0.38220088657166 0.13220088657166 0.09066834902746 18.998 > 73 74 F 0.88220088657166 0.13220088657166 0.09066834902746 18.998 > 73 75 F 0.38220088657166 0.63220088657166 0.09066834902746 18.998 > 73 76 F 0.88220088657166 0.63220088657166 0.09066834902746 18.998 > 73 77 F 0.38220088657166 0.13220088657166 0.59066834902746 18.998 > 73 78 F 0.88220088657166 0.13220088657166 0.59066834902746 18.998 > 73 79 F 0.38220088657166 0.63220088657166 0.59066834902746 18.998 > 73 80 F 0.88220088657166 0.63220088657166 0.59066834902746 18.998 > 73 81 F 0.13220088657166 0.11779911342834 0.40933165097254 18.998 > 81 82 F 0.63220088657166 0.11779911342834 0.40933165097254 18.998 > 81 83 F 0.13220088657166 0.61779911342834 0.40933165097254 18.998 > 81 84 F 0.63220088657166 0.61779911342834 0.40933165097254 18.998 > 81 85 F 0.13220088657166 0.11779911342834 0.90933165097254 18.998 > 81 86 F 0.63220088657166 0.11779911342834 0.90933165097254 18.998 > 81 87 F 0.13220088657166 0.61779911342834 0.90933165097254 18.998 > 81 88 F 0.63220088657166 0.61779911342834 0.90933165097254 18.998 > 81 89 F 0.38220088657166 0.36779911342834 0.09066834902746 18.998 > 89 90 F 0.88220088657166 0.36779911342834 0.09066834902746 18.998 > 89 91 F 0.38220088657166 0.86779911342834 0.09066834902746 18.998 > 89 92 F 0.88220088657166 0.86779911342834 0.09066834902746 18.998 > 89 93 F 0.38220088657166 0.36779911342834 0.59066834902746 18.998 > 89 94 F 0.88220088657166 0.36779911342834 0.59066834902746 18.998 > 89 95 F 0.38220088657166 0.86779911342834 0.59066834902746 18.998 > 89 96 F 0.88220088657166 0.86779911342834 0.59066834902746 18.998 > 89 97 F 0.36779911342834 0.38220088657166 0.40933165097254 18.998 > 97 98 F 0.86779911342834 0.38220088657166 0.40933165097254 18.998 > 97 99 F 0.36779911342834 0.88220088657166 0.40933165097254 18.998 > 97 100 F 0.86779911342834 0.88220088657166 0.40933165097254 18.998 > 97 101 F 0.36779911342834 0.38220088657166 0.90933165097254 18.998 > 97 102 F 0.86779911342834 0.38220088657166 0.90933165097254 18.998 > 97 103 F 0.36779911342834 0.88220088657166 0.90933165097254 18.998 > 97 104 F 0.86779911342834 0.88220088657166 0.90933165097254 18.998 > 97 105 F 0.11779911342834 0.13220088657166 0.09066834902746 18.998 > 105 106 F 0.61779911342834 0.13220088657166 0.09066834902746 18.998 > 105 107 F 0.11779911342834 0.63220088657166 0.09066834902746 18.998 > 105 108 F 0.61779911342834 0.63220088657166 0.09066834902746 18.998 > 105 109 F 0.11779911342834 0.13220088657166 0.59066834902746 18.998 > 105 110 F 0.61779911342834 0.13220088657166 0.59066834902746 18.998 > 105 111 F 0.11779911342834 0.63220088657166 0.59066834902746 18.998 > 105 112 F 0.61779911342834 0.63220088657166 0.59066834902746 18.998 > 105 113 F 0.00000000000000 0.25000000000000 0.48220483727236 18.998 > 113 114 F 0.50000000000000 0.25000000000000 0.48220483727236 18.998 > 113 115 F 0.00000000000000 0.75000000000000 0.48220483727236 18.998 > 113 116 F 0.50000000000000 0.75000000000000 0.48220483727236 18.998 > 113 117 F 0.00000000000000 0.25000000000000 0.98220483727236 18.998 > 113 118 F 0.50000000000000 0.25000000000000 0.98220483727236 18.998 > 113 119 F 0.00000000000000 0.75000000000000 0.98220483727236 18.998 > 113 120 F 0.50000000000000 0.75000000000000 0.98220483727236 18.998 > 113 121 F 0.36779911342834 0.11779911342834 0.40933165097254 18.998 > 121 122 F 0.86779911342834 0.11779911342834 0.40933165097254 18.998 > 121 123 F 0.36779911342834 0.61779911342834 0.40933165097254 18.998 > 121 124 F 0.86779911342834 0.61779911342834 0.40933165097254 18.998 > 121 125 F 0.36779911342834 0.11779911342834 0.90933165097254 18.998 > 121 126 F 0.86779911342834 0.11779911342834 0.90933165097254 18.998 > 121 127 F 0.36779911342834 0.61779911342834 0.90933165097254 18.998 > 121 128 F 0.86779911342834 0.61779911342834 0.90933165097254 18.998 > 121 129 F 0.13220088657166 0.38220088657166 0.40933165097254 18.998 > 129 130 F 0.63220088657166 0.38220088657166 0.40933165097254 18.998 > 129 131 F 0.13220088657166 0.88220088657166 0.40933165097254 18.998 > 129 132 F 0.63220088657166 0.88220088657166 0.40933165097254 18.998 > 129 133 F 0.13220088657166 0.38220088657166 0.90933165097254 18.998 > 129 134 F 0.63220088657166 0.38220088657166 0.90933165097254 18.998 > 129 135 F 0.13220088657166 0.88220088657166 0.90933165097254 18.998 > 129 136 F 0.63220088657166 0.88220088657166 0.90933165097254 18.998 > 129 137 F 0.11779911342834 0.36779911342834 0.09066834902746 18.998 > 137 138 F 0.61779911342834 0.36779911342834 0.09066834902746 18.998 > 137 139 F 0.11779911342834 0.86779911342834 0.09066834902746 18.998 > 137 140 F 0.61779911342834 0.86779911342834 0.09066834902746 18.998 > 137 141 F 0.11779911342834 0.36779911342834 0.59066834902746 18.998 > 137 142 F 0.61779911342834 0.36779911342834 0.59066834902746 18.998 > 137 143 F 0.11779911342834 0.86779911342834 0.59066834902746 18.998 > 137 144 F 0.61779911342834 0.86779911342834 0.59066834902746 18.998 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4962081 0.0000000 0.0000000 0.0000000 4.4962081 0.0000000 0.0000000 0.0000000 3.8067569 -------------------------- Born effective charges -------------------------- 1 Ba 2.6996257 0.0000000 0.0000000 0.0000000 2.6996257 0.0000000 0.0000000 0.0000000 3.5582208 2 Ba 2.6996257 0.0000000 0.0000000 0.0000000 2.6996257 0.0000000 0.0000000 0.0000000 3.5582208 3 Pb 3.8056292 0.0000000 0.0000000 0.0000000 3.8056292 0.0000000 0.0000000 0.0000000 3.0002647 4 Pb 3.4696968 0.0000000 0.0000000 0.0000000 3.4696968 0.0000000 0.0000000 0.0000000 3.1195594 5 Pb 3.4696968 0.0000000 0.0000000 0.0000000 3.4696968 0.0000000 0.0000000 0.0000000 3.1195594 6 Pb 3.8056292 0.0000000 0.0000000 0.0000000 3.8056292 0.0000000 0.0000000 0.0000000 3.0002647 7 I -1.8827187 0.0000000 0.0000000 0.0000000 -1.8827187 0.0000000 0.0000000 0.0000000 -1.0686597 8 I -1.8827187 0.0000000 0.0000000 0.0000000 -1.8827187 0.0000000 0.0000000 0.0000000 -1.0686597 9 F -1.1927705 0.0000000 0.0000000 0.0000000 -1.1927705 0.0000000 0.0000000 0.0000000 -2.2571855 10 F -1.7248656 -0.7296711 -0.1508095 -0.7296711 -1.7248656 -0.1508095 -0.1417571 -0.1417571 -1.5880499 11 F -1.7248656 0.7296711 0.1508095 0.7296711 -1.7248656 -0.1508095 0.1417571 -0.1417571 -1.5880499 12 F -1.7248656 0.7296711 -0.1508095 0.7296711 -1.7248656 0.1508095 -0.1417571 0.1417571 -1.5880499 13 F -1.7248656 0.7296711 -0.1508095 0.7296711 -1.7248656 0.1508095 -0.1417571 0.1417571 -1.5880499 14 F -1.7248656 0.7296711 0.1508095 0.7296711 -1.7248656 -0.1508095 0.1417571 -0.1417571 -1.5880499 15 F -1.1927705 0.0000000 0.0000000 0.0000000 -1.1927705 0.0000000 0.0000000 0.0000000 -2.2571855 16 F -1.7248656 -0.7296711 -0.1508095 -0.7296711 -1.7248656 -0.1508095 -0.1417571 -0.1417571 -1.5880499 17 F -1.7248656 -0.7296711 0.1508095 -0.7296711 -1.7248656 0.1508095 0.1417571 0.1417571 -1.5880499 18 F -1.7248656 -0.7296711 0.1508095 -0.7296711 -1.7248656 0.1508095 0.1417571 0.1417571 -1.5880499 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000018 (xzx) -0.00000018 (xzx) -0.00000018 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 8 8 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: 0.59, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 0.900 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 -0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.615 ( -0.000 0.000 -0.000) 0.000 1.615 ( -0.000 0.000 0.000) 0.000 1.770 ( -0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.876 ( -0.000 0.000 -0.000) 0.000 1.876 ( 0.000 -0.000 0.000) 0.000 2.105 ( 0.000 -0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.161 ( -0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 -0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 -0.000 0.000) 0.000 2.772 ( -0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 -0.000) 0.000 3.110 ( -0.000 0.000 0.000) 0.000 3.173 ( -0.000 0.000 -0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 -0.000) 0.000 3.922 ( -0.000 -0.000 0.000) 0.000 3.999 ( -0.000 0.000 0.000) 0.000 3.999 ( -0.000 0.000 -0.000) 0.000 4.084 ( 0.000 -0.000 0.000) 0.000 4.917 ( -0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 -0.000) 0.000 6.369 ( 0.000 0.000 0.000) 0.000 6.369 ( 0.000 0.000 0.000) 0.000 6.393 ( 0.000 0.000 0.000) 0.000 6.735 ( -0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 -0.000) 0.000 7.028 ( -0.000 0.000 0.000) 0.000 7.028 ( 0.000 0.000 0.000) 0.000 7.079 ( -0.000 0.000 0.000) 0.000 7.344 ( 0.000 -0.000 0.000) 0.000 7.928 ( 0.000 -0.000 -0.000) 0.000 8.403 ( -0.000 0.000 0.000) 0.000 8.459 ( 0.000 -0.000 0.000) 0.000 8.989 ( -0.000 0.000 0.000) 0.000 8.989 ( 0.000 0.000 -0.000) 0.000 9.063 ( 0.000 0.000 0.000) 0.000 9.063 ( -0.000 0.000 -0.000) 0.000 9.345 ( 0.000 0.000 -0.000) 0.000 10.272 ( 0.000 0.000 0.000) 0.000 10.949 ( -0.000 0.000 0.000) 0.000 11.072 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 16.427 0.000 0.000) 16.427 0.442 ( 20.665 0.000 0.000) 20.665 0.639 ( 29.042 0.000 0.000) 29.042 0.983 ( 6.077 0.000 0.000) 6.077 0.997 ( 8.519 0.000 0.000) 8.519 1.517 ( 2.916 0.000 0.000) 2.916 1.642 ( 2.382 0.000 0.000) 2.382 1.645 ( 2.883 0.000 0.000) 2.883 1.756 ( -1.218 0.000 0.000) 1.218 1.826 ( 0.066 0.000 0.000) 0.066 1.835 ( -3.782 0.000 0.000) 3.782 1.923 ( 1.459 0.000 0.000) 1.459 1.932 ( 5.169 0.000 0.000) 5.169 2.062 ( -2.765 0.000 0.000) 2.765 2.090 ( -1.437 0.000 0.000) 1.437 2.165 ( 0.243 0.000 0.000) 0.243 2.390 ( 0.915 0.000 0.000) 0.915 2.463 ( -4.012 0.000 0.000) 4.012 2.542 ( -2.939 0.000 0.000) 2.939 2.718 ( -4.826 0.000 0.000) 4.826 3.005 ( 10.106 0.000 0.000) 10.106 3.069 ( -3.943 0.000 0.000) 3.943 3.176 ( 5.242 0.000 0.000) 5.242 3.271 ( 8.691 0.000 0.000) 8.691 3.716 ( 5.824 0.000 0.000) 5.824 3.921 ( -1.551 0.000 0.000) 1.551 3.938 ( 1.737 0.000 0.000) 1.737 4.035 ( 3.280 0.000 0.000) 3.280 4.058 ( -0.350 0.000 0.000) 0.350 4.604 ( 5.050 0.000 0.000) 5.050 4.896 ( -1.899 0.000 0.000) 1.899 5.126 ( -2.225 0.000 0.000) 2.225 5.230 ( 7.444 0.000 0.000) 7.444 6.213 ( -2.778 0.000 0.000) 2.778 6.261 ( -9.208 0.000 0.000) 9.208 6.284 ( -9.786 0.000 0.000) 9.786 6.673 ( -5.701 0.000 0.000) 5.701 6.740 ( -0.146 0.000 0.000) 0.146 6.754 ( -14.505 0.000 0.000) 14.505 6.957 ( -2.996 0.000 0.000) 2.996 6.983 ( -4.014 0.000 0.000) 4.014 7.173 ( -2.162 0.000 0.000) 2.162 7.414 ( 6.191 0.000 0.000) 6.191 7.958 ( 3.747 0.000 0.000) 3.747 8.470 ( 5.828 0.000 0.000) 5.828 8.496 ( 3.382 0.000 0.000) 3.382 8.987 ( 0.429 0.000 0.000) 0.429 8.992 ( 0.232 0.000 0.000) 0.232 9.069 ( 0.469 0.000 0.000) 0.469 9.518 ( 14.334 0.000 0.000) 14.334 10.185 ( -8.047 0.000 0.000) 8.047 10.439 ( -2.670 0.000 0.000) 2.670 10.899 ( -4.580 0.000 0.000) 4.580 11.040 ( -3.129 0.000 0.000) 3.129 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 15.862 0.000 0.000) 15.862 0.849 ( 17.958 0.000 0.000) 17.958 1.082 ( 2.883 0.000 0.000) 2.883 1.169 ( 20.181 0.000 0.000) 20.181 1.206 ( 10.118 0.000 0.000) 10.118 1.600 ( 4.875 0.000 0.000) 4.875 1.692 ( 1.827 0.000 0.000) 1.827 1.699 ( -7.132 0.000 0.000) 7.132 1.730 ( -1.568 0.000 0.000) 1.568 1.733 ( 5.509 0.000 0.000) 5.509 1.825 ( 0.442 0.000 0.000) 0.442 1.961 ( -0.425 0.000 0.000) 0.425 2.035 ( -0.135 0.000 0.000) 0.135 2.045 ( -2.815 0.000 0.000) 2.815 2.076 ( 8.176 0.000 0.000) 8.176 2.126 ( -5.266 0.000 0.000) 5.266 2.294 ( -3.716 0.000 0.000) 3.716 2.417 ( 1.750 0.000 0.000) 1.750 2.585 ( -7.613 0.000 0.000) 7.613 2.663 ( 8.814 0.000 0.000) 8.814 2.947 ( -7.624 0.000 0.000) 7.624 3.208 ( 9.276 0.000 0.000) 9.276 3.267 ( 2.046 0.000 0.000) 2.046 3.505 ( 13.004 0.000 0.000) 13.004 3.821 ( -6.644 0.000 0.000) 6.644 3.851 ( 5.728 0.000 0.000) 5.728 4.017 ( 6.470 0.000 0.000) 6.470 4.125 ( 5.067 0.000 0.000) 5.067 4.158 ( 9.667 0.000 0.000) 9.667 4.733 ( 6.383 0.000 0.000) 6.383 4.843 ( -2.984 0.000 0.000) 2.984 5.052 ( -4.916 0.000 0.000) 4.916 5.438 ( 11.985 0.000 0.000) 11.985 6.029 ( -13.279 0.000 0.000) 13.279 6.034 ( -11.661 0.000 0.000) 11.661 6.137 ( -4.304 0.000 0.000) 4.304 6.495 ( -9.723 0.000 0.000) 9.723 6.524 ( -7.758 0.000 0.000) 7.758 6.716 ( -1.917 0.000 0.000) 1.917 6.862 ( -6.139 0.000 0.000) 6.139 6.877 ( -5.761 0.000 0.000) 5.761 7.009 ( -11.438 0.000 0.000) 11.438 7.579 ( 9.151 0.000 0.000) 9.151 8.053 ( 3.650 0.000 0.000) 3.650 8.588 ( 5.013 0.000 0.000) 5.013 8.611 ( 6.908 0.000 0.000) 6.908 8.997 ( 0.261 0.000 0.000) 0.261 9.031 ( 4.209 0.000 0.000) 4.209 9.077 ( 0.083 0.000 0.000) 0.083 9.853 ( 16.265 0.000 0.000) 16.265 9.959 ( -13.000 0.000 0.000) 13.000 10.379 ( -2.594 0.000 0.000) 2.594 10.775 ( -6.683 0.000 0.000) 6.683 10.943 ( -6.032 0.000 0.000) 6.032 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 11.520 0.000 0.000) 11.520 1.156 ( 7.370 0.000 0.000) 7.370 1.174 ( 12.651 0.000 0.000) 12.651 1.330 ( -5.682 0.000 0.000) 5.682 1.365 ( 4.109 0.000 0.000) 4.109 1.660 ( 1.921 0.000 0.000) 1.921 1.697 ( -1.036 0.000 0.000) 1.036 1.713 ( 5.811 0.000 0.000) 5.811 1.736 ( 5.194 0.000 0.000) 5.194 1.769 ( -14.524 0.000 0.000) 14.524 1.868 ( 5.829 0.000 0.000) 5.829 1.885 ( 5.082 0.000 0.000) 5.082 1.985 ( -1.276 0.000 0.000) 1.276 2.009 ( -3.151 0.000 0.000) 3.151 2.071 ( -1.736 0.000 0.000) 1.736 2.234 ( 3.893 0.000 0.000) 3.893 2.328 ( 5.032 0.000 0.000) 5.032 2.433 ( -3.985 0.000 0.000) 3.985 2.452 ( 1.017 0.000 0.000) 1.017 2.759 ( -10.102 0.000 0.000) 10.102 2.861 ( 9.818 0.000 0.000) 9.818 3.228 ( -5.596 0.000 0.000) 5.596 3.391 ( 8.231 0.000 0.000) 8.231 3.684 ( -6.296 0.000 0.000) 6.296 3.774 ( 11.503 0.000 0.000) 11.503 3.934 ( 2.371 0.000 0.000) 2.371 4.185 ( 7.923 0.000 0.000) 7.923 4.229 ( 4.419 0.000 0.000) 4.419 4.426 ( 14.752 0.000 0.000) 14.752 4.786 ( -2.018 0.000 0.000) 2.018 4.817 ( 0.241 0.000 0.000) 0.241 4.921 ( -7.326 0.000 0.000) 7.326 5.704 ( 12.659 0.000 0.000) 12.659 5.787 ( -8.690 0.000 0.000) 8.690 5.811 ( -8.811 0.000 0.000) 8.811 6.043 ( -4.573 0.000 0.000) 4.573 6.354 ( -3.923 0.000 0.000) 3.923 6.383 ( -5.104 0.000 0.000) 5.104 6.679 ( -1.121 0.000 0.000) 1.121 6.715 ( -7.026 0.000 0.000) 7.026 6.761 ( -4.927 0.000 0.000) 4.927 6.766 ( -10.412 0.000 0.000) 10.412 7.777 ( 9.498 0.000 0.000) 9.498 8.066 ( -2.573 0.000 0.000) 2.573 8.689 ( 4.327 0.000 0.000) 4.327 8.728 ( 3.706 0.000 0.000) 3.706 9.006 ( 0.814 0.000 0.000) 0.814 9.067 ( -1.057 0.000 0.000) 1.057 9.170 ( 8.981 0.000 0.000) 8.981 9.671 ( -13.983 0.000 0.000) 13.983 10.157 ( 12.107 0.000 0.000) 12.107 10.344 ( -0.785 0.000 0.000) 0.785 10.651 ( -4.322 0.000 0.000) 4.322 10.795 ( -7.879 0.000 0.000) 7.879 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -8.034 0.000 0.000) 8.034 1.160 ( 8.034 0.000 0.000) 8.034 1.358 ( -4.754 0.000 0.000) 4.754 1.358 ( 4.754 0.000 0.000) 4.754 1.430 ( -16.004 0.000 0.000) 16.004 1.430 ( 16.004 0.000 0.000) 16.004 1.678 ( -0.388 0.000 0.000) 0.388 1.678 ( 0.388 0.000 0.000) 0.388 1.834 ( -5.429 0.000 0.000) 5.429 1.834 ( 5.429 0.000 0.000) 5.429 1.899 ( -7.226 0.000 0.000) 7.226 1.899 ( 7.226 0.000 0.000) 7.226 1.998 ( -4.976 0.000 0.000) 4.976 1.998 ( 4.976 0.000 0.000) 4.976 2.120 ( -9.862 0.000 0.000) 9.862 2.120 ( 9.862 0.000 0.000) 9.862 2.431 ( -3.425 0.000 0.000) 3.425 2.431 ( 3.425 0.000 0.000) 3.425 2.543 ( -9.997 0.000 0.000) 9.997 2.543 ( 9.997 0.000 0.000) 9.997 3.064 ( -9.365 0.000 0.000) 9.365 3.064 ( 9.365 0.000 0.000) 9.365 3.549 ( -6.919 0.000 0.000) 6.919 3.549 ( 6.919 0.000 0.000) 6.919 3.934 ( -3.293 0.000 0.000) 3.293 3.934 ( 3.293 0.000 0.000) 3.293 4.282 ( -0.501 0.000 0.000) 0.501 4.282 ( 0.501 0.000 0.000) 0.501 4.707 ( -10.565 0.000 0.000) 10.565 4.707 ( 10.565 0.000 0.000) 10.565 4.792 ( -3.530 0.000 0.000) 3.530 4.792 ( 3.530 0.000 0.000) 3.530 5.702 ( -0.873 0.000 0.000) 0.873 5.702 ( 0.873 0.000 0.000) 0.873 5.926 ( -7.787 0.000 0.000) 7.787 5.926 ( 7.787 0.000 0.000) 7.787 6.323 ( -0.724 0.000 0.000) 0.724 6.323 ( 0.724 0.000 0.000) 0.724 6.634 ( -1.012 0.000 0.000) 1.012 6.634 ( 1.012 0.000 0.000) 1.012 6.686 ( -1.985 0.000 0.000) 1.985 6.686 ( 1.985 0.000 0.000) 1.985 7.958 ( -7.380 0.000 0.000) 7.380 7.958 ( 7.380 0.000 0.000) 7.380 8.752 ( -1.312 0.000 0.000) 1.312 8.752 ( 1.312 0.000 0.000) 1.312 9.035 ( -1.763 0.000 0.000) 1.763 9.035 ( 1.763 0.000 0.000) 1.763 9.394 ( -12.269 0.000 0.000) 12.269 9.394 ( 12.269 0.000 0.000) 12.269 10.320 ( -3.094 0.000 0.000) 3.094 10.320 ( 3.094 0.000 0.000) 3.094 10.647 ( -4.684 0.000 0.000) 4.684 10.647 ( 4.684 0.000 0.000) 4.684 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 9.987 9.987 0.000) 14.124 0.494 ( 11.978 11.978 0.000) 16.939 0.940 ( 2.180 2.180 0.000) 3.082 0.979 ( 20.962 20.962 0.000) 29.645 1.160 ( 8.094 8.094 0.000) 11.446 1.518 ( 1.508 1.508 0.000) 2.132 1.626 ( 0.625 0.625 0.000) 0.884 1.689 ( 1.887 1.887 0.000) 2.669 1.748 ( -1.070 -1.070 0.000) 1.513 1.813 ( -3.817 -3.817 0.000) 5.398 1.844 ( 1.511 1.511 0.000) 2.137 1.852 ( -1.041 -1.041 0.000) 1.472 2.043 ( -1.860 -1.860 0.000) 2.631 2.054 ( -2.373 -2.373 0.000) 3.355 2.060 ( 5.615 5.615 0.000) 7.941 2.184 ( 1.800 1.800 0.000) 2.545 2.370 ( -1.541 -1.541 0.000) 2.180 2.400 ( -8.094 -8.094 0.000) 11.447 2.568 ( 6.517 6.517 0.000) 9.216 2.722 ( -4.094 -4.094 0.000) 5.790 3.046 ( 6.761 6.761 0.000) 9.562 3.147 ( 2.129 2.129 0.000) 3.011 3.152 ( 1.756 1.756 0.000) 2.484 3.355 ( 7.400 7.400 0.000) 10.466 3.758 ( 1.133 1.133 0.000) 1.602 3.832 ( -0.355 -0.355 0.000) 0.502 3.945 ( -3.683 -3.683 0.000) 5.209 4.056 ( 2.810 2.810 0.000) 3.974 4.146 ( 7.974 7.974 0.000) 11.277 4.543 ( -1.151 -1.151 0.000) 1.628 4.982 ( 2.756 2.756 0.000) 3.898 5.179 ( 1.464 1.464 0.000) 2.071 5.240 ( 4.092 4.092 0.000) 5.786 6.034 ( -8.165 -8.165 0.000) 11.547 6.123 ( -12.166 -12.166 0.000) 17.205 6.333 ( -1.659 -1.659 0.000) 2.346 6.685 ( -4.346 -4.346 0.000) 6.146 6.687 ( -2.237 -2.237 0.000) 3.164 6.764 ( -2.057 -2.057 0.000) 2.909 6.872 ( -2.508 -2.508 0.000) 3.546 6.920 ( -4.786 -4.786 0.000) 6.768 7.133 ( -4.566 -4.566 0.000) 6.458 7.488 ( 6.477 6.477 0.000) 9.159 7.947 ( 0.650 0.650 0.000) 0.920 8.522 ( 4.162 4.162 0.000) 5.886 8.546 ( 2.786 2.786 0.000) 3.939 8.914 ( -2.344 -2.344 0.000) 3.315 9.059 ( -0.207 -0.207 0.000) 0.292 9.084 ( 4.167 4.167 0.000) 5.893 9.653 ( 11.671 11.671 0.000) 16.505 10.111 ( -6.844 -6.844 0.000) 9.679 10.411 ( -2.793 -2.793 0.000) 3.949 10.845 ( -4.939 -4.939 0.000) 6.985 11.007 ( -3.083 -3.083 0.000) 4.359 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 16.993 -2.918 0.000) 17.242 0.772 ( 13.690 7.953 0.000) 15.833 1.032 ( 4.721 -0.382 0.000) 4.736 1.310 ( 7.023 5.436 0.000) 8.881 1.374 ( 14.736 13.601 0.000) 20.054 1.578 ( 3.379 -0.553 0.000) 3.424 1.669 ( 3.088 -1.573 0.000) 3.466 1.688 ( -5.852 -2.221 0.000) 6.260 1.705 ( -0.175 -1.386 0.000) 1.397 1.724 ( -0.883 -0.891 0.000) 1.255 1.867 ( 1.970 -5.330 0.000) 5.682 1.887 ( 2.666 3.574 0.000) 4.458 1.994 ( -3.174 -3.104 0.000) 4.439 2.031 ( 0.606 -1.682 0.000) 1.788 2.082 ( -6.798 1.703 0.000) 7.008 2.215 ( -3.495 -0.678 0.000) 3.561 2.300 ( 6.804 4.479 0.000) 8.146 2.331 ( -2.240 -5.486 0.000) 5.925 2.545 ( -7.567 -3.416 0.000) 8.302 2.787 ( 9.430 10.699 0.000) 14.262 3.077 ( -4.397 9.446 0.000) 10.419 3.222 ( 8.844 2.311 0.000) 9.141 3.260 ( 2.571 -0.553 0.000) 2.629 3.560 ( 11.855 4.572 0.000) 12.706 3.712 ( -2.137 -8.003 0.000) 8.284 3.855 ( -3.109 -3.937 0.000) 5.017 3.967 ( 9.188 3.943 0.000) 9.999 4.148 ( 5.357 2.487 0.000) 5.907 4.333 ( 9.300 10.270 0.000) 13.855 4.547 ( 0.479 -10.490 0.000) 10.501 4.996 ( -0.684 7.316 0.000) 7.348 5.126 ( -4.990 6.450 0.000) 8.155 5.427 ( 11.156 -1.673 0.000) 11.281 5.870 ( -7.765 -10.075 0.000) 12.720 5.880 ( -9.544 -9.399 0.000) 13.395 6.237 ( -6.033 3.754 0.000) 7.106 6.530 ( -7.336 0.963 0.000) 7.399 6.631 ( -8.977 8.094 0.000) 12.087 6.641 ( -2.975 -4.474 0.000) 5.373 6.826 ( -4.366 -4.697 0.000) 6.413 6.860 ( -0.859 -1.730 0.000) 1.932 6.974 ( -9.837 -2.572 0.000) 10.167 7.652 ( 8.740 6.578 0.000) 10.939 8.010 ( 4.247 -3.365 0.000) 5.419 8.593 ( 1.867 0.105 0.000) 1.870 8.602 ( 2.731 -0.960 0.000) 2.895 8.900 ( 1.237 -2.503 0.000) 2.792 9.063 ( 0.312 -1.020 0.000) 1.067 9.172 ( 4.638 6.623 0.000) 8.085 9.921 ( -10.813 -3.701 0.000) 11.429 9.935 ( 13.941 7.281 0.000) 15.728 10.340 ( -3.295 -3.528 0.000) 4.827 10.712 ( -7.215 -5.844 0.000) 9.285 10.912 ( -5.970 -2.923 0.000) 6.647 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 5.570 1.370 0.000) 5.736 1.054 ( 9.281 -5.835 0.000) 10.963 1.162 ( 11.338 2.884 0.000) 11.699 1.444 ( -3.703 4.678 0.000) 5.966 1.450 ( 4.704 5.610 0.000) 7.321 1.652 ( 4.583 -0.290 0.000) 4.592 1.676 ( 0.014 -0.845 0.000) 0.845 1.679 ( -1.091 -1.689 0.000) 2.011 1.764 ( -1.525 1.217 0.000) 1.951 1.777 ( 6.381 -4.676 0.000) 7.911 1.819 ( -3.234 3.011 0.000) 4.418 1.912 ( -3.859 -3.502 0.000) 5.211 1.953 ( 2.913 -1.250 0.000) 3.170 1.961 ( 1.916 -8.140 0.000) 8.363 2.040 ( -0.762 2.200 0.000) 2.328 2.153 ( -3.897 -2.409 0.000) 4.581 2.277 ( -2.652 -9.078 0.000) 9.457 2.336 ( -6.841 -3.805 0.000) 7.828 2.556 ( 11.253 9.412 0.000) 14.670 2.966 ( -6.404 12.531 0.000) 14.073 2.969 ( 7.578 10.148 0.000) 12.666 3.229 ( -4.751 0.419 0.000) 4.769 3.398 ( 7.917 1.095 0.000) 7.992 3.658 ( -4.035 -2.151 0.000) 4.572 3.815 ( 11.071 3.230 0.000) 11.532 3.867 ( 4.038 -7.643 0.000) 8.644 4.162 ( 8.352 2.884 0.000) 8.836 4.241 ( 2.780 0.817 0.000) 2.898 4.502 ( 5.930 3.611 0.000) 6.943 4.552 ( 0.311 -13.966 0.000) 13.969 4.959 ( -2.868 6.389 0.000) 7.003 4.992 ( -6.873 6.028 0.000) 9.142 5.612 ( 3.305 -7.970 0.000) 8.628 5.724 ( -5.742 -6.749 0.000) 8.861 5.808 ( 5.352 3.189 0.000) 6.230 6.117 ( -5.295 5.220 0.000) 7.436 6.404 ( -4.435 1.835 0.000) 4.800 6.458 ( -6.710 6.454 0.000) 9.310 6.591 ( -1.159 -2.971 0.000) 3.189 6.737 ( -4.950 -1.337 0.000) 5.127 6.774 ( -7.094 1.377 0.000) 7.226 6.808 ( -3.766 3.555 0.000) 5.179 7.838 ( 8.681 5.434 0.000) 10.241 8.063 ( -0.095 -0.810 0.000) 0.816 8.624 ( 1.073 -5.325 0.000) 5.433 8.631 ( 0.492 -7.531 0.000) 7.547 8.958 ( 3.723 -1.106 0.000) 3.884 9.061 ( -0.681 -0.563 0.000) 0.884 9.289 ( 6.790 6.861 0.000) 9.653 9.683 ( -11.468 0.534 0.000) 11.481 10.192 ( 9.736 3.026 0.000) 10.195 10.295 ( -0.819 -4.608 0.000) 4.680 10.580 ( -4.122 -6.306 0.000) 7.533 10.764 ( -7.946 -2.639 0.000) 8.373 ======================= Grid point 13 (9/45) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -3.691 -3.804 0.000) 5.300 1.083 ( 3.691 -3.804 0.000) 5.300 1.444 ( -5.183 4.876 0.000) 7.116 1.444 ( 5.183 4.876 0.000) 7.116 1.479 ( -7.440 4.203 0.000) 8.545 1.479 ( 7.440 4.203 0.000) 8.545 1.665 ( -0.017 -1.105 0.000) 1.105 1.665 ( 0.017 -1.105 0.000) 1.105 1.781 ( -5.213 -2.850 0.000) 5.942 1.781 ( 5.213 -2.850 0.000) 5.942 1.925 ( -1.520 -1.136 0.000) 1.898 1.925 ( 1.520 -1.136 0.000) 1.898 2.003 ( -1.315 -0.149 0.000) 1.323 2.003 ( 1.315 -0.149 0.000) 1.323 2.022 ( -6.446 -7.906 0.000) 10.200 2.022 ( 6.446 -7.906 0.000) 10.200 2.247 ( -0.736 -5.769 0.000) 5.816 2.247 ( 0.736 -5.769 0.000) 5.816 2.795 ( -10.236 12.004 0.000) 15.775 2.795 ( 10.236 12.004 0.000) 15.775 3.109 ( -6.151 5.148 0.000) 8.021 3.109 ( 6.151 5.148 0.000) 8.021 3.548 ( -6.331 0.212 0.000) 6.334 3.548 ( 6.331 0.212 0.000) 6.334 3.938 ( -0.290 -1.293 0.000) 1.325 3.938 ( 0.290 -1.293 0.000) 1.325 4.264 ( -0.912 -0.944 0.000) 1.313 4.264 ( 0.912 -0.944 0.000) 1.313 4.559 ( -0.217 -7.933 0.000) 7.936 4.559 ( 0.217 -7.933 0.000) 7.936 4.911 ( -0.141 6.253 0.000) 6.255 4.911 ( 0.141 6.253 0.000) 6.255 5.641 ( -2.139 -4.896 0.000) 5.343 5.641 ( 2.139 -4.896 0.000) 5.343 5.987 ( -8.155 5.078 0.000) 9.607 5.987 ( 8.155 5.078 0.000) 9.607 6.369 ( -1.462 2.448 0.000) 2.851 6.369 ( 1.462 2.448 0.000) 2.851 6.615 ( -3.868 0.636 0.000) 3.920 6.615 ( 3.868 0.636 0.000) 3.920 6.740 ( -1.703 3.866 0.000) 4.224 6.740 ( 1.703 3.866 0.000) 4.224 7.996 ( -5.969 3.197 0.000) 6.771 7.996 ( 5.969 3.197 0.000) 6.771 8.636 ( -0.061 -9.194 0.000) 9.194 8.636 ( 0.061 -9.194 0.000) 9.194 9.028 ( -2.573 -0.282 0.000) 2.589 9.028 ( 2.573 -0.282 0.000) 2.589 9.460 ( -9.594 4.446 0.000) 10.575 9.460 ( 9.594 4.446 0.000) 10.575 10.294 ( -0.468 -3.033 0.000) 3.069 10.294 ( 0.468 -3.033 0.000) 3.069 10.603 ( -6.245 -3.350 0.000) 7.087 10.603 ( 6.245 -3.350 0.000) 7.087 ======================= Grid point 20 (10/45) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 8.123 8.123 0.000) 11.487 0.978 ( 10.707 10.707 0.000) 15.142 1.096 ( 5.108 5.108 0.000) 7.224 1.387 ( 3.388 3.388 0.000) 4.791 1.546 ( -2.770 -2.770 0.000) 3.917 1.596 ( 1.864 1.864 0.000) 2.637 1.662 ( 0.891 0.891 0.000) 1.260 1.667 ( -2.144 -2.144 0.000) 3.033 1.686 ( 7.354 7.354 0.000) 10.399 1.691 ( -1.407 -1.407 0.000) 1.989 1.796 ( -1.619 -1.619 0.000) 2.290 1.893 ( -2.784 -2.784 0.000) 3.937 1.920 ( -3.815 -3.815 0.000) 5.395 2.045 ( 3.449 3.449 0.000) 4.878 2.078 ( -7.174 -7.174 0.000) 10.145 2.136 ( -0.072 -0.072 0.000) 0.101 2.240 ( -3.596 -3.596 0.000) 5.085 2.358 ( -5.981 -5.981 0.000) 8.459 2.533 ( 8.034 8.034 0.000) 11.362 3.054 ( 12.745 12.745 0.000) 18.024 3.191 ( -1.698 -1.698 0.000) 2.402 3.290 ( 4.328 4.328 0.000) 6.121 3.309 ( 5.460 5.460 0.000) 7.721 3.566 ( -3.565 -3.565 0.000) 5.042 3.684 ( 7.634 7.634 0.000) 10.796 3.771 ( -3.468 -3.468 0.000) 4.904 4.116 ( 8.909 8.909 0.000) 12.599 4.240 ( 5.922 5.922 0.000) 8.374 4.333 ( -9.957 -9.957 0.000) 14.082 4.503 ( 4.956 4.956 0.000) 7.009 5.100 ( 2.275 2.275 0.000) 3.218 5.268 ( 2.649 2.649 0.000) 3.746 5.343 ( -3.071 -3.071 0.000) 4.343 5.675 ( -7.752 -7.752 0.000) 10.963 5.786 ( 1.776 1.776 0.000) 2.511 6.246 ( -2.291 -2.291 0.000) 3.240 6.561 ( 0.934 0.934 0.000) 1.321 6.563 ( -3.469 -3.469 0.000) 4.906 6.658 ( -7.541 -7.541 0.000) 10.665 6.745 ( -0.534 -0.534 0.000) 0.755 6.822 ( -0.212 -0.212 0.000) 0.300 6.936 ( -1.361 -1.361 0.000) 1.925 7.816 ( 8.286 8.286 0.000) 11.718 7.966 ( 0.222 0.222 0.000) 0.315 8.567 ( -2.458 -2.458 0.000) 3.476 8.574 ( -2.185 -2.185 0.000) 3.091 8.901 ( 2.097 2.097 0.000) 2.965 9.047 ( -0.349 -0.349 0.000) 0.494 9.291 ( 5.186 5.186 0.000) 7.334 9.813 ( -6.271 -6.271 0.000) 8.869 10.115 ( 8.819 8.819 0.000) 12.472 10.246 ( -5.005 -5.005 0.000) 7.079 10.555 ( -8.249 -8.249 0.000) 11.666 10.825 ( -5.255 -5.255 0.000) 7.432 ======================= Grid point 21 (11/45) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 7.615 1.950 0.000) 7.860 1.089 ( -0.517 7.983 0.000) 7.999 1.272 ( 12.447 6.068 0.000) 13.847 1.455 ( -2.159 -2.506 0.000) 3.308 1.529 ( 8.967 0.654 0.000) 8.991 1.620 ( -2.400 -3.753 0.000) 4.455 1.641 ( 1.806 -1.562 0.000) 2.388 1.673 ( 0.171 0.425 0.000) 0.458 1.694 ( 2.051 -2.230 0.000) 3.030 1.770 ( -2.373 -2.478 0.000) 3.431 1.823 ( -3.974 -4.817 0.000) 6.245 1.844 ( 1.911 1.614 0.000) 2.501 1.846 ( -2.310 -5.549 0.000) 6.010 1.882 ( -5.178 0.168 0.000) 5.180 2.111 ( 1.238 3.552 0.000) 3.761 2.115 ( -5.189 -2.091 0.000) 5.595 2.170 ( -2.233 -2.516 0.000) 3.364 2.211 ( -3.689 -6.706 0.000) 7.654 2.749 ( 10.550 8.710 0.000) 13.681 3.092 ( -6.492 -2.269 0.000) 6.878 3.241 ( 4.793 14.397 0.000) 15.174 3.320 ( -0.684 8.772 0.000) 8.799 3.441 ( 6.886 2.673 0.000) 7.386 3.594 ( 2.948 -3.650 0.000) 4.692 3.723 ( 0.078 -3.720 0.000) 3.721 3.878 ( 8.603 2.509 0.000) 8.962 4.125 ( -6.590 -14.414 0.000) 15.849 4.299 ( 6.908 8.804 0.000) 11.191 4.396 ( 7.121 2.949 0.000) 7.708 4.510 ( -3.770 -3.198 0.000) 4.944 5.080 ( -3.599 4.924 0.000) 6.100 5.127 ( -7.832 5.742 0.000) 9.711 5.439 ( 5.386 -7.384 0.000) 9.139 5.572 ( -2.379 -7.068 0.000) 7.458 5.920 ( 9.506 7.396 0.000) 12.044 6.188 ( -2.317 0.475 0.000) 2.365 6.433 ( -7.505 0.807 0.000) 7.549 6.472 ( -8.873 -5.136 0.000) 10.252 6.612 ( 3.427 4.347 0.000) 5.535 6.736 ( -0.403 0.889 0.000) 0.976 6.848 ( 1.287 1.346 0.000) 1.862 6.884 ( -3.262 8.543 0.000) 9.144 7.972 ( 6.184 6.348 0.000) 8.862 8.015 ( 3.375 -3.450 0.000) 4.827 8.504 ( -3.240 -3.812 0.000) 5.003 8.508 ( -3.480 -5.007 0.000) 6.098 8.964 ( 3.438 1.143 0.000) 3.623 9.045 ( -0.121 -0.847 0.000) 0.855 9.402 ( 5.601 4.120 0.000) 6.953 9.672 ( -7.008 -1.699 0.000) 7.211 10.161 ( -2.350 -7.707 0.000) 8.058 10.232 ( -0.285 -2.081 0.000) 2.100 10.445 ( 0.849 -3.538 0.000) 3.639 10.699 ( -6.670 -3.327 0.000) 7.454 ======================= Grid point 22 (12/45) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -0.294 3.589 0.000) 3.601 1.076 ( 0.294 3.589 0.000) 3.601 1.514 ( -5.877 -1.778 0.000) 6.140 1.514 ( 5.877 -1.778 0.000) 6.140 1.547 ( -13.032 4.211 0.000) 13.695 1.547 ( 13.032 4.211 0.000) 13.695 1.645 ( -0.992 -0.579 0.000) 1.149 1.645 ( 0.992 -0.579 0.000) 1.149 1.738 ( -3.249 -1.315 0.000) 3.505 1.738 ( 3.249 -1.315 0.000) 3.505 1.800 ( -3.313 -7.933 0.000) 8.596 1.800 ( 3.313 -7.933 0.000) 8.596 1.852 ( -5.010 -4.856 0.000) 6.977 1.852 ( 5.010 -4.856 0.000) 6.977 2.059 ( -3.072 1.647 0.000) 3.485 2.059 ( 3.072 1.647 0.000) 3.485 2.181 ( -1.145 -1.387 0.000) 1.798 2.181 ( 1.145 -1.387 0.000) 1.798 2.942 ( -7.957 2.300 0.000) 8.283 2.942 ( 7.957 2.300 0.000) 8.283 3.297 ( -1.489 11.316 0.000) 11.414 3.297 ( 1.489 11.316 0.000) 11.414 3.566 ( -4.564 1.420 0.000) 4.780 3.566 ( 4.564 1.420 0.000) 4.780 3.828 ( -7.995 -7.862 0.000) 11.213 3.828 ( 7.995 -7.862 0.000) 11.213 4.241 ( -11.093 -3.185 0.000) 11.542 4.241 ( 11.093 -3.185 0.000) 11.542 4.483 ( -0.118 2.429 0.000) 2.431 4.483 ( 0.118 2.429 0.000) 2.431 5.028 ( -0.721 4.841 0.000) 4.894 5.028 ( 0.721 4.841 0.000) 4.894 5.527 ( -2.956 -5.592 0.000) 6.325 5.527 ( 2.956 -5.592 0.000) 6.325 6.115 ( -7.200 6.648 0.000) 9.800 6.115 ( 7.200 6.648 0.000) 9.800 6.341 ( -1.697 -4.430 0.000) 4.743 6.341 ( 1.697 -4.430 0.000) 4.743 6.694 ( -3.844 4.354 0.000) 5.808 6.694 ( 3.844 4.354 0.000) 5.808 6.852 ( -0.293 7.830 0.000) 7.836 6.852 ( 0.293 7.830 0.000) 7.836 8.052 ( -0.888 0.830 0.000) 1.215 8.052 ( 0.888 0.830 0.000) 1.215 8.463 ( -0.112 -5.425 0.000) 5.427 8.463 ( 0.112 -5.425 0.000) 5.427 9.025 ( -2.035 -0.066 0.000) 2.036 9.025 ( 2.035 -0.066 0.000) 2.036 9.528 ( -6.562 1.865 0.000) 6.822 9.528 ( 6.562 1.865 0.000) 6.822 10.166 ( -2.785 -9.080 0.000) 9.498 10.166 ( 2.785 -9.080 0.000) 9.498 10.555 ( -6.968 -0.837 0.000) 7.018 10.555 ( 6.968 -0.837 0.000) 7.018 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 5.265 5.265 0.000) 7.446 1.285 ( 1.355 1.355 0.000) 1.916 1.325 ( 5.356 5.356 0.000) 7.575 1.409 ( -0.327 -0.327 0.000) 0.463 1.529 ( 3.262 3.262 0.000) 4.613 1.599 ( 1.611 1.611 0.000) 2.278 1.602 ( -1.273 -1.273 0.000) 1.800 1.674 ( -1.088 -1.088 0.000) 1.538 1.692 ( 1.137 1.137 0.000) 1.609 1.724 ( -1.587 -1.587 0.000) 2.244 1.734 ( -2.555 -2.555 0.000) 3.614 1.767 ( -2.600 -2.600 0.000) 3.677 1.825 ( -4.574 -4.574 0.000) 6.468 1.875 ( -3.755 -3.755 0.000) 5.310 2.023 ( -2.303 -2.303 0.000) 3.257 2.117 ( -2.472 -2.472 0.000) 3.496 2.165 ( 0.968 0.968 0.000) 1.370 2.174 ( 1.763 1.763 0.000) 2.493 2.887 ( 3.593 3.593 0.000) 5.082 2.981 ( -5.922 -5.922 0.000) 8.375 3.467 ( 3.487 3.487 0.000) 4.932 3.479 ( 2.640 2.640 0.000) 3.734 3.512 ( 7.606 7.606 0.000) 10.756 3.568 ( 1.775 1.775 0.000) 2.510 3.695 ( 0.188 0.188 0.000) 0.266 3.839 ( -9.072 -9.072 0.000) 12.830 3.951 ( 4.741 4.741 0.000) 6.705 4.365 ( -9.472 -9.472 0.000) 13.395 4.499 ( 8.645 8.645 0.000) 12.226 4.522 ( 6.980 6.980 0.000) 9.871 5.129 ( -1.105 -1.105 0.000) 1.562 5.154 ( -3.844 -3.844 0.000) 5.436 5.377 ( 2.249 2.249 0.000) 3.181 5.466 ( -2.354 -2.354 0.000) 3.329 6.102 ( 9.524 9.524 0.000) 13.469 6.158 ( -1.701 -1.701 0.000) 2.406 6.321 ( -7.893 -7.893 0.000) 11.162 6.428 ( -2.589 -2.589 0.000) 3.661 6.680 ( 1.993 1.993 0.000) 2.818 6.752 ( 0.086 0.086 0.000) 0.122 6.932 ( 6.572 6.572 0.000) 9.294 7.036 ( 4.513 4.513 0.000) 6.383 7.967 ( -0.089 -0.089 0.000) 0.126 8.053 ( 0.614 0.614 0.000) 0.869 8.437 ( -1.562 -1.562 0.000) 2.209 8.456 ( -1.410 -1.410 0.000) 1.994 8.995 ( 1.690 1.690 0.000) 2.390 9.033 ( -0.277 -0.277 0.000) 0.392 9.477 ( 3.343 3.343 0.000) 4.728 9.618 ( -3.211 -3.211 0.000) 4.542 10.009 ( -5.787 -5.787 0.000) 8.185 10.086 ( -8.566 -8.566 0.000) 12.114 10.474 ( 3.804 3.804 0.000) 5.379 10.629 ( -3.391 -3.391 0.000) 4.796 ======================= Grid point 31 (14/45) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -4.141 4.905 0.000) 6.419 1.192 ( 4.141 4.905 0.000) 6.419 1.442 ( -0.899 -1.171 0.000) 1.476 1.442 ( 0.899 -1.171 0.000) 1.476 1.599 ( -0.701 -0.609 0.000) 0.928 1.599 ( 0.701 -0.609 0.000) 0.928 1.652 ( -5.214 1.708 0.000) 5.487 1.652 ( 5.214 1.708 0.000) 5.487 1.698 ( -2.336 -1.515 0.000) 2.784 1.698 ( 2.336 -1.515 0.000) 2.784 1.739 ( -0.390 -0.591 0.000) 0.708 1.739 ( 0.390 -0.591 0.000) 0.708 1.743 ( -4.821 -4.683 0.000) 6.721 1.743 ( 4.821 -4.683 0.000) 6.721 2.058 ( -3.073 -1.101 0.000) 3.264 2.058 ( 3.073 -1.101 0.000) 3.264 2.187 ( -0.533 1.273 0.000) 1.380 2.187 ( 0.533 1.273 0.000) 1.380 2.911 ( -0.646 -4.495 0.000) 4.541 2.911 ( 0.646 -4.495 0.000) 4.541 3.491 ( -0.081 5.499 0.000) 5.500 3.491 ( 0.081 5.499 0.000) 5.500 3.597 ( -0.610 1.316 0.000) 1.450 3.597 ( 0.610 1.316 0.000) 1.450 3.727 ( -2.942 0.285 0.000) 2.956 3.727 ( 2.942 0.285 0.000) 2.956 4.133 ( -11.431 -5.863 0.000) 12.847 4.133 ( 11.431 -5.863 0.000) 12.847 4.612 ( -0.321 7.686 0.000) 7.693 4.612 ( 0.321 7.686 0.000) 7.693 5.088 ( -0.023 0.105 0.000) 0.108 5.088 ( 0.023 0.105 0.000) 0.108 5.438 ( -1.978 -2.093 0.000) 2.879 5.438 ( 1.978 -2.093 0.000) 2.879 6.175 ( -3.735 -3.346 0.000) 5.014 6.175 ( 3.735 -3.346 0.000) 5.014 6.307 ( -8.088 4.083 0.000) 9.061 6.307 ( 8.088 4.083 0.000) 9.061 6.727 ( -2.232 -0.622 0.000) 2.317 6.727 ( 2.232 -0.622 0.000) 2.317 7.048 ( -3.196 9.014 0.000) 9.564 7.048 ( 3.196 9.014 0.000) 9.564 8.011 ( -3.366 -3.543 0.000) 4.887 8.011 ( 3.366 -3.543 0.000) 4.887 8.434 ( -0.718 1.285 0.000) 1.472 8.434 ( 0.718 1.285 0.000) 1.472 9.025 ( -0.853 0.056 0.000) 0.855 9.025 ( 0.853 0.056 0.000) 0.855 9.547 ( -3.449 0.273 0.000) 3.460 9.547 ( 3.449 0.273 0.000) 3.460 9.964 ( -2.061 -8.771 0.000) 9.010 9.964 ( 2.061 -8.771 0.000) 9.010 10.555 ( -3.746 0.446 0.000) 3.772 10.555 ( 3.746 0.446 0.000) 3.772 ======================= Grid point 44 (15/45) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.495 ( -0.000 -0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.710 ( 0.000 0.000 0.000) 0.000 6.710 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.965 ( 0.000 0.000 0.000) 0.000 7.965 ( 0.000 0.000 0.000) 0.000 8.455 ( -0.000 -0.000 0.000) 0.000 8.455 ( 0.000 0.000 0.000) 0.000 9.027 ( 0.000 0.000 0.000) 0.000 9.027 ( 0.000 0.000 0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 9.861 ( -0.000 -0.000 0.000) 0.000 9.861 ( 0.000 0.000 0.000) 0.000 10.561 ( 0.000 0.000 0.000) 0.000 10.561 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 0.000 -0.000 12.536) 12.536 0.258 ( 0.000 0.000 12.536) 12.536 0.502 ( 0.000 0.000 24.066) 24.066 0.852 ( -0.000 -0.000 -4.769) 4.769 0.852 ( -0.000 0.000 -4.769) 4.769 1.510 ( 0.000 0.000 2.217) 2.217 1.510 ( -0.000 0.000 2.217) 2.217 1.630 ( 0.000 0.000 1.440) 1.440 1.630 ( -0.000 -0.000 1.440) 1.440 1.781 ( 0.000 0.000 0.927) 0.927 1.857 ( 0.000 0.000 -1.829) 1.829 1.857 ( 0.000 0.000 -1.829) 1.829 1.958 ( 0.000 0.000 -15.156) 15.156 2.104 ( 0.000 0.000 -0.111) 0.111 2.104 ( 0.000 0.000 -0.111) 0.111 2.253 ( -0.000 -0.000 0.567) 0.567 2.500 ( 0.000 0.000 1.258) 1.258 2.565 ( 0.000 0.000 4.520) 4.520 2.713 ( 0.000 0.000 0.157) 0.157 2.753 ( 0.000 -0.000 -1.602) 1.602 2.753 ( 0.000 0.000 -1.602) 1.602 3.123 ( 0.000 0.000 1.040) 1.040 3.123 ( 0.000 0.000 1.040) 1.040 3.177 ( -0.000 -0.000 0.288) 0.288 3.648 ( 0.000 0.000 -0.179) 0.179 3.922 ( -0.000 -0.000 -0.005) 0.005 3.922 ( 0.000 0.000 -0.005) 0.005 4.001 ( 0.000 -0.000 0.172) 0.172 4.001 ( -0.000 -0.000 0.172) 0.172 4.107 ( -0.000 -0.000 0.425) 0.425 4.921 ( 0.000 -0.000 0.396) 0.396 4.921 ( 0.000 0.000 0.396) 0.396 5.142 ( 0.000 0.000 -0.553) 0.553 5.142 ( -0.000 0.000 -0.553) 0.553 6.370 ( 0.000 -0.000 0.093) 0.093 6.370 ( -0.000 -0.000 0.093) 0.093 6.398 ( 0.000 0.000 0.467) 0.467 6.731 ( -0.000 -0.000 -0.307) 0.307 6.779 ( 0.000 0.000 3.864) 3.864 7.025 ( 0.000 0.000 -0.217) 0.217 7.025 ( -0.000 -0.000 -0.217) 0.217 7.322 ( 0.000 0.000 -1.886) 1.886 7.886 ( 0.000 0.000 -3.716) 3.716 8.403 ( 0.000 0.000 -0.009) 0.009 8.459 ( 0.000 0.000 -0.033) 0.033 8.980 ( 0.000 0.000 -0.710) 0.710 8.980 ( 0.000 0.000 -0.710) 0.710 9.014 ( -0.000 -0.000 -1.159) 1.159 9.072 ( 0.000 -0.000 0.715) 0.715 9.072 ( 0.000 0.000 0.715) 0.715 10.273 ( -0.000 -0.000 0.077) 0.077 10.707 ( 0.000 0.000 -7.176) 7.176 10.946 ( 0.000 0.000 -3.510) 3.510 11.221 ( 0.000 0.000 6.554) 6.554 ======================= Grid point 82 (17/45) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 12.376 0.000 4.797) 13.273 0.510 ( 17.697 0.000 6.113) 18.723 0.811 ( 19.736 0.000 11.598) 22.891 0.931 ( 6.122 0.000 -4.285) 7.473 0.954 ( 8.989 0.000 -4.207) 9.924 1.535 ( 2.308 0.000 1.689) 2.860 1.576 ( 0.029 0.000 -4.960) 4.960 1.665 ( 3.274 0.000 1.785) 3.729 1.691 ( 5.242 0.000 -1.681) 5.505 1.773 ( -0.656 0.000 0.843) 1.069 1.881 ( -1.117 0.000 -2.774) 2.991 1.902 ( 1.422 0.000 -3.327) 3.619 1.909 ( 4.764 0.000 -2.090) 5.202 2.070 ( -2.786 0.000 0.451) 2.822 2.092 ( -1.026 0.000 0.168) 1.040 2.245 ( -1.525 0.000 4.678) 4.921 2.377 ( -1.764 0.000 0.698) 1.897 2.482 ( -10.680 0.000 0.140) 10.681 2.550 ( 1.684 0.000 1.269) 2.108 2.702 ( -4.554 0.000 -1.321) 4.742 2.983 ( 11.144 0.000 -1.430) 11.235 3.081 ( -4.039 0.000 0.959) 4.152 3.189 ( 4.897 0.000 0.815) 4.965 3.272 ( 8.556 0.000 0.123) 8.557 3.714 ( 5.835 0.000 -0.161) 5.837 3.926 ( -1.072 0.000 0.446) 1.161 3.939 ( 1.815 0.000 0.060) 1.816 4.036 ( 3.242 0.000 0.134) 3.245 4.069 ( -0.068 0.000 1.054) 1.056 4.470 ( 12.389 0.000 -10.547) 16.270 4.901 ( -1.916 0.000 0.379) 1.954 5.120 ( -2.222 0.000 -0.551) 2.289 5.228 ( 7.837 0.000 -0.207) 7.840 5.520 ( 33.734 0.000 -28.055) 43.876 6.261 ( -9.272 0.000 0.004) 9.272 6.287 ( -9.938 0.000 0.294) 9.942 6.387 ( 1.512 0.000 -2.049) 2.547 6.738 ( -0.033 0.000 -0.170) 0.173 6.751 ( -2.407 0.000 3.120) 3.941 6.938 ( -7.682 0.000 -0.508) 7.698 6.982 ( -3.890 0.000 -0.066) 3.891 7.398 ( 6.738 0.000 -0.948) 6.804 7.867 ( -8.691 0.000 0.475) 8.704 8.280 ( -32.602 0.000 30.641) 44.741 8.470 ( 5.820 0.000 -0.020) 5.820 8.495 ( 3.361 0.000 -0.052) 3.361 8.984 ( 0.323 0.000 -0.640) 0.717 8.987 ( 0.223 0.000 0.174) 0.283 9.077 ( 0.393 0.000 0.656) 0.764 9.393 ( 16.630 0.000 -8.101) 18.498 10.188 ( -7.901 0.000 0.252) 7.905 10.565 ( -8.922 0.000 4.836) 10.149 10.745 ( -6.748 0.000 -7.075) 9.777 11.181 ( -3.493 0.000 7.199) 8.002 ======================= Grid point 83 (18/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 15.193 0.000 -0.645) 15.207 0.881 ( 16.971 0.000 3.056) 17.244 1.008 ( 3.996 0.000 -6.303) 7.463 1.176 ( 11.029 0.000 -2.883) 11.399 1.201 ( 11.506 0.000 0.143) 11.507 1.569 ( 1.865 0.000 -2.610) 3.208 1.599 ( 3.612 0.000 0.156) 3.615 1.732 ( -0.639 0.000 0.471) 0.794 1.763 ( 6.006 0.000 2.544) 6.523 1.766 ( -0.873 0.000 -0.001) 0.873 1.869 ( 1.307 0.000 3.261) 3.513 1.985 ( 1.984 0.000 1.503) 2.489 2.007 ( 1.155 0.000 -2.787) 3.017 2.023 ( -0.256 0.000 -0.604) 0.656 2.094 ( 4.203 0.000 0.884) 4.294 2.169 ( -8.674 0.000 3.268) 9.270 2.283 ( -2.549 0.000 -0.743) 2.656 2.396 ( 1.542 0.000 -1.789) 2.362 2.576 ( -7.212 0.000 -0.752) 7.251 2.666 ( 8.081 0.000 0.233) 8.084 2.956 ( -7.809 0.000 0.729) 7.843 3.203 ( 9.986 0.000 -0.309) 9.990 3.272 ( 1.678 0.000 0.379) 1.720 3.504 ( 12.922 0.000 -0.072) 12.923 3.833 ( -6.518 0.000 1.075) 6.606 3.849 ( 5.727 0.000 -0.171) 5.730 4.020 ( 6.589 0.000 0.271) 6.595 4.126 ( 5.032 0.000 0.059) 5.032 4.176 ( 9.935 0.000 1.733) 10.085 4.659 ( 7.415 0.000 -6.443) 9.823 4.847 ( -3.016 0.000 0.336) 3.035 5.046 ( -4.892 0.000 -0.532) 4.920 5.446 ( 12.499 0.000 0.682) 12.518 5.894 ( 7.242 0.000 -14.899) 16.566 6.030 ( -13.219 0.000 0.033) 13.219 6.033 ( -11.836 0.000 -0.048) 11.836 6.397 ( -1.340 0.000 -2.488) 2.826 6.674 ( -6.525 0.000 4.471) 7.910 6.717 ( -1.832 0.000 0.020) 1.832 6.752 ( -8.149 0.000 -3.186) 8.750 6.878 ( -5.718 0.000 0.091) 5.719 7.307 ( -28.523 0.000 15.218) 32.329 7.586 ( 9.285 0.000 0.587) 9.303 8.111 ( 0.896 0.000 5.504) 5.576 8.586 ( 4.974 0.000 -0.110) 4.975 8.611 ( 6.897 0.000 -0.030) 6.897 8.991 ( 0.406 0.000 -0.454) 0.609 9.026 ( 3.938 0.000 -0.330) 3.952 9.083 ( -0.015 0.000 0.520) 0.521 9.744 ( 15.258 0.000 -8.183) 17.314 9.966 ( -12.285 0.000 0.581) 12.298 10.463 ( -2.239 0.000 5.908) 6.318 10.619 ( -5.329 0.000 -9.386) 10.793 11.077 ( -6.399 0.000 7.457) 9.826 ======================= Grid point 84 (19/45) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 10.028 0.000 -3.457) 10.607 1.131 ( 10.072 0.000 -2.346) 10.342 1.191 ( 12.109 0.000 1.595) 12.214 1.241 ( -4.682 0.000 -7.122) 8.523 1.359 ( 5.200 0.000 -0.707) 5.248 1.662 ( -0.172 0.000 1.140) 1.153 1.688 ( 5.249 0.000 -1.742) 5.531 1.710 ( -2.670 0.000 0.511) 2.718 1.765 ( 5.737 0.000 2.776) 6.373 1.811 ( -11.066 0.000 2.272) 11.297 1.890 ( 2.872 0.000 1.388) 3.190 1.937 ( 3.511 0.000 3.718) 5.114 1.980 ( 1.197 0.000 -0.268) 1.227 2.032 ( -2.990 0.000 2.246) 3.740 2.076 ( -0.467 0.000 0.607) 0.766 2.229 ( 4.099 0.000 -0.436) 4.122 2.324 ( 4.738 0.000 -0.314) 4.749 2.426 ( 0.971 0.000 -2.194) 2.399 2.433 ( -3.702 0.000 0.031) 3.703 2.764 ( -10.345 0.000 0.353) 10.351 2.857 ( 9.701 0.000 -0.362) 9.707 3.227 ( -5.853 0.000 -0.137) 5.855 3.398 ( 8.600 0.000 0.598) 8.621 3.696 ( -6.361 0.000 1.068) 6.450 3.772 ( 11.491 0.000 -0.157) 11.493 3.932 ( 2.394 0.000 -0.125) 2.397 4.189 ( 7.901 0.000 0.361) 7.909 4.229 ( 4.455 0.000 0.040) 4.455 4.439 ( 13.925 0.000 1.347) 13.990 4.765 ( 1.638 0.000 -4.592) 4.875 4.789 ( -2.116 0.000 0.235) 2.129 4.916 ( -7.217 0.000 -0.427) 7.230 5.720 ( 12.899 0.000 1.484) 12.985 5.786 ( -8.714 0.000 -0.042) 8.714 5.810 ( -8.807 0.000 -0.080) 8.807 5.975 ( 1.606 0.000 -4.547) 4.822 6.351 ( -2.056 0.000 -0.271) 2.074 6.476 ( -9.583 0.000 6.216) 11.423 6.628 ( -4.781 0.000 -4.621) 6.649 6.681 ( -1.101 0.000 0.111) 1.107 6.762 ( -4.928 0.000 0.115) 4.930 6.830 ( -16.804 0.000 2.953) 17.062 7.792 ( 9.715 0.000 1.291) 9.801 8.092 ( -3.375 0.000 2.129) 3.991 8.687 ( 4.296 0.000 -0.177) 4.300 8.727 ( 3.643 0.000 -0.092) 3.645 9.004 ( 1.014 0.000 -0.164) 1.028 9.071 ( -1.160 0.000 0.363) 1.216 9.159 ( 8.717 0.000 -0.914) 8.764 9.660 ( -14.085 0.000 -1.163) 14.132 10.043 ( 11.054 0.000 -6.926) 13.045 10.386 ( -6.106 0.000 -1.248) 6.232 10.595 ( 3.977 0.000 0.845) 4.066 10.920 ( -8.475 0.000 7.436) 11.275 ======================= Grid point 85 (20/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -7.123 0.000 -4.854) 8.620 1.101 ( 7.123 0.000 -4.854) 8.620 1.367 ( -4.367 0.000 0.707) 4.424 1.367 ( 4.367 0.000 0.707) 4.424 1.429 ( -15.743 0.000 0.136) 15.743 1.429 ( 15.743 0.000 0.136) 15.743 1.701 ( -1.231 0.000 1.512) 1.950 1.701 ( 1.231 0.000 1.512) 1.950 1.814 ( -6.141 0.000 -1.685) 6.368 1.814 ( 6.141 0.000 -1.685) 6.368 1.922 ( -6.257 0.000 1.793) 6.509 1.922 ( 6.257 0.000 1.793) 6.509 2.031 ( -3.378 0.000 2.831) 4.408 2.031 ( 3.378 0.000 2.831) 4.408 2.132 ( -9.061 0.000 1.004) 9.117 2.132 ( 9.061 0.000 1.004) 9.117 2.413 ( -2.651 0.000 -1.415) 3.005 2.413 ( 2.651 0.000 -1.415) 3.005 2.543 ( -10.128 0.000 -0.029) 10.128 2.543 ( 10.128 0.000 -0.029) 10.128 3.059 ( -9.402 0.000 -0.418) 9.411 3.059 ( 9.402 0.000 -0.418) 9.411 3.560 ( -6.980 0.000 0.953) 7.044 3.560 ( 6.980 0.000 0.953) 7.044 3.932 ( -3.319 0.000 -0.131) 3.321 3.932 ( 3.319 0.000 -0.131) 3.321 4.285 ( -0.403 0.000 0.204) 0.452 4.285 ( 0.403 0.000 0.204) 0.452 4.691 ( -8.738 0.000 -1.333) 8.839 4.691 ( 8.738 0.000 -1.333) 8.839 4.791 ( -3.295 0.000 -0.089) 3.296 4.791 ( 3.295 0.000 -0.089) 3.296 5.702 ( -0.865 0.000 -0.067) 0.867 5.702 ( 0.865 0.000 -0.067) 0.867 5.936 ( -6.487 0.000 0.906) 6.550 5.936 ( 6.487 0.000 0.906) 6.550 6.346 ( -2.393 0.000 2.188) 3.242 6.346 ( 2.393 0.000 2.188) 3.242 6.605 ( -4.467 0.000 -2.719) 5.229 6.605 ( 4.467 0.000 -2.719) 5.229 6.688 ( -1.981 0.000 0.116) 1.984 6.688 ( 1.981 0.000 0.116) 1.984 7.975 ( -7.481 0.000 1.478) 7.625 7.975 ( 7.481 0.000 1.478) 7.625 8.750 ( -1.339 0.000 -0.190) 1.353 8.750 ( 1.339 0.000 -0.190) 1.353 9.037 ( -1.920 0.000 0.158) 1.927 9.037 ( 1.920 0.000 0.158) 1.927 9.380 ( -12.302 0.000 -1.233) 12.364 9.380 ( 12.302 0.000 -1.233) 12.364 10.237 ( -7.961 0.000 -5.741) 9.815 10.237 ( 7.961 0.000 -5.741) 9.815 10.737 ( -8.531 0.000 6.427) 10.680 10.737 ( 8.531 0.000 6.427) 10.680 ======================= Grid point 91 (21/45) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 8.744 8.744 6.706) 14.067 0.519 ( 10.277 10.277 3.493) 14.947 0.909 ( 2.765 2.765 -3.053) 4.961 1.028 ( 12.627 12.627 -0.644) 17.869 1.122 ( 11.261 11.261 0.113) 15.926 1.526 ( 0.893 0.893 0.569) 1.385 1.600 ( -0.153 -0.153 -5.441) 5.445 1.631 ( 0.105 0.105 0.678) 0.694 1.751 ( 2.823 2.823 -1.621) 4.308 1.763 ( -0.933 -0.933 1.206) 1.788 1.833 ( -0.944 -0.944 -1.721) 2.178 1.897 ( 1.412 1.412 0.257) 2.014 2.018 ( 3.041 3.041 -1.367) 4.512 2.054 ( -2.309 -2.309 0.036) 3.266 2.083 ( 1.933 1.933 1.003) 2.911 2.242 ( -0.024 -0.024 4.179) 4.179 2.360 ( -1.367 -1.367 -0.418) 1.978 2.401 ( -7.684 -7.684 0.084) 10.867 2.592 ( 4.793 4.793 1.737) 6.997 2.678 ( -3.381 -3.381 -3.387) 5.860 3.049 ( 7.137 7.137 0.318) 10.099 3.151 ( 1.255 1.255 -0.109) 1.777 3.161 ( 1.771 1.771 0.980) 2.689 3.356 ( 7.429 7.429 0.106) 10.506 3.756 ( 1.013 1.013 -0.243) 1.452 3.834 ( -0.197 -0.197 0.107) 0.299 3.957 ( -3.408 -3.408 1.123) 4.949 4.055 ( 2.655 2.655 -0.074) 3.755 4.155 ( 8.078 8.078 0.912) 11.460 4.465 ( 0.895 0.895 -6.595) 6.716 4.980 ( 2.513 2.513 -0.134) 3.557 5.178 ( 1.704 1.704 -0.065) 2.410 5.237 ( 4.284 4.284 -0.293) 6.066 5.664 ( 7.516 7.516 -21.802) 24.255 6.168 ( -9.920 -9.920 1.288) 14.088 6.338 ( -1.457 -1.457 0.469) 2.113 6.339 ( 2.815 2.815 -7.948) 8.889 6.715 ( -1.575 -1.575 -0.570) 2.298 6.716 ( -2.896 -2.896 2.692) 4.901 6.910 ( -5.012 -5.012 -1.087) 7.171 6.913 ( -3.913 -3.913 0.202) 5.537 7.468 ( 5.860 5.860 0.217) 8.290 7.859 ( -25.492 -25.492 30.853) 47.451 7.925 ( 1.363 1.363 -1.869) 2.684 8.522 ( 3.235 3.235 0.016) 4.575 8.557 ( 3.632 3.632 1.131) 5.259 8.925 ( -2.245 -2.245 1.140) 3.374 9.055 ( 1.406 1.406 -0.411) 2.030 9.080 ( 2.281 2.281 -0.274) 3.238 9.545 ( 12.418 12.418 -7.797) 19.215 10.116 ( -6.755 -6.755 0.382) 9.560 10.494 ( -4.644 -4.644 4.870) 8.176 10.688 ( -4.643 -4.643 -8.791) 10.972 11.141 ( -3.806 -3.806 7.153) 8.952 ======================= Grid point 92 (22/45) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 13.227 6.743 0.009) 14.846 0.822 ( 14.977 -0.796 4.044) 15.534 1.001 ( 4.657 1.079 -3.020) 5.654 1.223 ( 8.227 4.303 -7.359) 11.847 1.362 ( 6.874 8.678 -3.204) 11.525 1.561 ( 2.631 0.404 -0.655) 2.742 1.620 ( 4.346 1.830 0.572) 4.750 1.670 ( 2.649 -3.420 0.052) 4.326 1.746 ( -0.096 -1.415 1.711) 2.222 1.770 ( -1.163 -0.128 1.597) 1.980 1.849 ( 2.048 -4.885 -1.536) 5.515 1.948 ( 3.194 3.683 3.667) 6.100 1.991 ( -3.289 -2.381 -0.103) 4.061 2.019 ( -1.539 -2.776 0.346) 3.192 2.135 ( -4.989 1.584 3.184) 6.127 2.217 ( -2.495 0.688 0.165) 2.594 2.297 ( 4.533 3.363 -0.162) 5.646 2.325 ( -1.441 -4.164 -0.415) 4.426 2.528 ( -6.753 -4.400 -1.436) 8.187 2.786 ( 9.293 10.733 -0.069) 14.198 3.066 ( -5.146 7.956 -0.896) 9.517 3.233 ( 8.643 3.028 0.827) 9.195 3.261 ( 2.696 -0.472 -0.014) 2.737 3.562 ( 11.860 4.836 0.160) 12.809 3.712 ( -1.902 -8.381 -0.074) 8.594 3.870 ( -3.120 -3.370 1.344) 4.785 3.971 ( 9.188 3.772 0.276) 9.936 4.145 ( 5.237 2.140 -0.298) 5.665 4.341 ( 8.864 9.169 0.735) 12.775 4.499 ( 1.765 -9.152 -4.219) 10.231 4.985 ( -1.242 7.376 -0.849) 7.528 5.127 ( -4.746 7.057 0.078) 8.505 5.433 ( 11.629 -1.644 0.633) 11.762 5.728 ( 0.003 -8.468 -8.052) 11.685 5.936 ( -10.779 -7.408 1.468) 13.162 6.209 ( -6.673 8.222 -2.104) 10.796 6.414 ( 0.203 1.857 -5.229) 5.552 6.629 ( -4.641 -3.825 0.036) 6.014 6.697 ( -4.398 0.313 2.402) 5.021 6.759 ( -4.305 -2.211 -3.092) 5.743 6.838 ( -4.159 -2.970 -0.089) 5.111 7.260 ( -23.934 -4.597 16.091) 29.204 7.658 ( 8.566 6.380 0.418) 10.688 8.029 ( 4.788 -5.660 1.840) 7.638 8.581 ( 2.349 -0.860 -0.395) 2.532 8.630 ( 2.556 1.221 1.754) 3.332 8.903 ( 0.733 -2.572 0.389) 2.703 9.065 ( 0.276 -1.106 0.245) 1.166 9.158 ( 4.518 6.344 -1.249) 7.888 9.823 ( 11.876 6.594 -8.245) 15.891 9.927 ( -9.963 -3.638 0.497) 10.618 10.422 ( -2.352 -3.440 5.482) 6.886 10.577 ( -5.115 -3.828 -8.414) 10.564 11.028 ( -6.797 -4.517 6.894) 10.683 ======================= Grid point 93 (23/45) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 6.375 2.742 -2.124) 7.258 1.075 ( 6.678 -4.401 1.001) 8.060 1.149 ( 11.954 2.580 -1.113) 12.280 1.345 ( 2.763 4.502 -6.110) 8.077 1.436 ( 3.933 5.117 -2.197) 6.818 1.641 ( 4.093 -1.331 -1.204) 4.469 1.678 ( -1.479 0.067 0.783) 1.675 1.696 ( -1.603 -1.502 0.450) 2.242 1.775 ( 0.511 -3.958 0.694) 4.051 1.804 ( 1.120 0.234 3.371) 3.560 1.849 ( -1.467 0.505 1.748) 2.338 1.906 ( -0.821 -4.841 -0.545) 4.941 1.944 ( 0.452 -5.086 -0.590) 5.140 2.003 ( 0.425 -2.908 2.948) 4.162 2.046 ( -1.445 0.771 0.474) 1.705 2.181 ( -3.772 -1.305 1.880) 4.412 2.281 ( -1.085 -6.643 1.260) 6.848 2.364 ( -4.688 -2.544 2.344) 5.826 2.525 ( 10.611 8.085 -2.896) 13.651 2.930 ( -5.060 10.376 -2.415) 11.794 2.973 ( 5.405 10.569 -0.354) 11.876 3.224 ( -4.802 0.222 -0.455) 4.829 3.415 ( 7.992 1.969 1.353) 8.342 3.666 ( -3.583 -2.510 0.681) 4.427 3.816 ( 11.035 3.446 0.131) 11.562 3.874 ( 3.590 -7.061 0.673) 7.949 4.164 ( 8.178 2.788 0.196) 8.642 4.234 ( 2.534 0.007 -0.686) 2.625 4.491 ( 4.825 -2.519 -1.203) 5.574 4.536 ( 1.890 -8.149 -1.074) 8.434 4.941 ( -2.811 6.612 -1.176) 7.280 5.002 ( -6.420 7.032 0.529) 9.536 5.622 ( 3.162 -7.854 0.949) 8.520 5.711 ( -3.140 -6.684 -1.176) 7.478 5.820 ( 4.822 3.334 1.025) 5.951 6.095 ( -4.083 7.317 -1.571) 8.525 6.389 ( -1.688 3.015 -0.683) 3.522 6.512 ( -9.085 1.780 3.088) 9.759 6.551 ( -1.792 -3.581 -3.017) 5.014 6.725 ( -3.008 1.239 -0.445) 3.284 6.760 ( -2.912 1.072 -0.065) 3.103 6.860 ( -13.405 2.580 2.915) 13.958 7.848 ( 8.910 5.007 0.909) 10.261 8.081 ( -0.389 -1.452 1.451) 2.090 8.621 ( 1.502 -5.747 0.100) 5.941 8.651 ( -0.039 -5.678 1.421) 5.853 8.958 ( 3.731 -1.248 -0.077) 3.935 9.062 ( -0.749 -0.785 0.105) 1.090 9.272 ( 6.677 6.734 -1.457) 9.594 9.673 ( -11.892 0.584 -1.089) 11.956 10.059 ( 8.804 1.210 -7.373) 11.547 10.347 ( -5.620 -3.707 -1.338) 6.864 10.550 ( 3.562 -3.872 1.571) 5.491 10.865 ( -8.551 -4.853 6.472) 11.770 ======================= Grid point 94 (24/45) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -4.259 -1.420 -1.484) 4.729 1.068 ( 4.259 -1.420 -1.484) 4.729 1.413 ( -3.657 3.501 -1.799) 5.374 1.413 ( 3.657 3.501 -1.799) 5.374 1.483 ( -8.605 4.399 0.230) 9.667 1.483 ( 8.605 4.399 0.230) 9.667 1.681 ( -1.191 -1.753 0.966) 2.329 1.681 ( 1.191 -1.753 0.966) 2.329 1.768 ( -5.547 -2.660 -1.064) 6.243 1.768 ( 5.547 -2.660 -1.064) 6.243 1.939 ( -3.170 -5.484 0.460) 6.351 1.939 ( 3.170 -5.484 0.460) 6.351 1.986 ( -2.149 -1.561 0.259) 2.668 1.986 ( 2.149 -1.561 0.259) 2.668 2.051 ( -6.743 -4.386 1.207) 8.134 2.051 ( 6.743 -4.386 1.207) 8.134 2.293 ( -1.954 -3.148 4.304) 5.679 2.293 ( 1.954 -3.148 4.304) 5.679 2.756 ( -10.195 10.357 -3.487) 14.945 2.756 ( 10.195 10.357 -3.487) 14.945 3.105 ( -6.023 5.213 -0.387) 7.975 3.105 ( 6.023 5.213 -0.387) 7.975 3.563 ( -6.105 0.613 1.245) 6.261 3.563 ( 6.105 0.613 1.245) 6.261 3.940 ( -0.338 -1.193 0.138) 1.247 3.940 ( 0.338 -1.193 0.138) 1.247 4.259 ( -0.443 -1.470 -0.501) 1.615 4.259 ( 0.443 -1.470 -0.501) 1.615 4.548 ( -1.051 -7.669 -0.930) 7.796 4.548 ( 1.051 -7.669 -0.930) 7.796 4.911 ( -1.375 6.564 0.047) 6.706 4.911 ( 1.375 6.564 0.047) 6.706 5.647 ( -1.735 -4.643 0.476) 4.979 5.647 ( 1.735 -4.643 0.476) 4.979 5.993 ( -7.253 4.885 0.540) 8.761 5.993 ( 7.253 4.885 0.540) 8.761 6.383 ( -2.501 1.456 1.324) 3.183 6.383 ( 2.501 1.456 1.324) 3.183 6.595 ( -6.052 1.338 -1.863) 6.472 6.595 ( 6.052 1.338 -1.863) 6.472 6.737 ( -1.121 3.854 -0.241) 4.021 6.737 ( 1.121 3.854 -0.241) 4.021 8.009 ( -6.070 2.827 1.140) 6.793 8.009 ( 6.070 2.827 1.140) 6.793 8.643 ( -0.640 -8.505 0.683) 8.556 8.643 ( 0.640 -8.505 0.683) 8.556 9.028 ( -2.615 -0.479 0.013) 2.658 9.028 ( 2.615 -0.479 0.013) 2.658 9.443 ( -9.752 4.360 -1.532) 10.791 9.443 ( 9.752 4.360 -1.532) 10.791 10.215 ( -6.655 -2.310 -5.492) 8.932 10.215 ( 6.655 -2.310 -5.492) 8.932 10.685 ( -8.276 -4.476 5.780) 11.043 10.685 ( 8.276 -4.476 5.780) 11.043 ======================= Grid point 101 (25/45) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 7.725 7.725 4.300) 11.741 0.964 ( 10.429 10.429 -0.814) 14.771 1.078 ( 5.131 5.131 -1.634) 7.438 1.293 ( 3.396 3.396 -8.124) 9.438 1.462 ( 1.194 1.194 -5.022) 5.299 1.586 ( 1.770 1.770 -1.488) 2.911 1.638 ( 0.069 0.069 -0.785) 0.791 1.700 ( 2.363 2.363 1.561) 3.688 1.709 ( -1.361 -1.361 0.662) 2.036 1.746 ( 1.072 1.072 4.986) 5.212 1.791 ( -1.062 -1.062 -0.218) 1.518 1.922 ( -3.841 -3.841 0.142) 5.433 1.928 ( -5.212 -5.212 2.152) 7.679 2.035 ( 3.618 3.618 -0.496) 5.141 2.102 ( -6.534 -6.534 2.008) 9.456 2.188 ( 0.224 0.224 3.900) 3.913 2.243 ( -3.519 -3.519 0.188) 4.980 2.369 ( -4.246 -4.246 1.295) 6.142 2.492 ( 7.449 7.449 -3.595) 11.130 3.051 ( 12.593 12.593 -0.231) 17.810 3.148 ( -2.248 -2.248 -3.025) 4.388 3.282 ( 3.904 3.904 -0.822) 5.583 3.345 ( 5.818 5.818 2.565) 8.619 3.560 ( -3.707 -3.707 -0.615) 5.279 3.692 ( 7.709 7.709 0.648) 10.921 3.790 ( -3.330 -3.330 1.734) 5.018 4.119 ( 8.960 8.960 0.339) 12.676 4.230 ( 5.769 5.769 -0.825) 8.200 4.287 ( -8.862 -8.862 -3.729) 13.076 4.511 ( 3.904 3.904 0.495) 5.543 5.092 ( 2.305 2.305 -0.675) 3.329 5.276 ( 2.716 2.716 0.648) 3.895 5.361 ( -2.160 -2.160 1.749) 3.520 5.608 ( -3.510 -3.510 -4.822) 6.920 5.822 ( -0.761 -0.761 2.140) 2.395 6.260 ( -2.179 -2.179 1.238) 3.321 6.483 ( 3.256 3.256 -5.955) 7.527 6.558 ( -4.495 -4.495 -0.340) 6.366 6.649 ( -6.991 -6.991 -0.918) 9.929 6.712 ( 1.927 1.927 -1.756) 3.242 6.791 ( -1.035 -1.035 -0.433) 1.526 7.120 ( -8.330 -8.330 11.507) 16.467 7.818 ( 8.101 8.101 0.034) 11.457 7.966 ( 0.492 0.492 0.021) 0.696 8.549 ( -2.181 -2.181 -0.240) 3.094 8.624 ( -2.201 -2.201 3.109) 4.399 8.899 ( 1.879 1.879 -0.196) 2.664 9.047 ( -0.493 -0.493 0.010) 0.697 9.276 ( 5.314 5.314 -1.253) 7.618 9.812 ( -6.524 -6.524 -0.311) 9.231 9.974 ( 6.172 6.172 -8.230) 11.997 10.343 ( -3.976 -3.976 3.539) 6.644 10.482 ( -4.119 -4.119 -3.822) 6.968 10.902 ( -7.188 -7.188 5.223) 11.429 ======================= Grid point 102 (26/45) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 6.060 3.190 2.349) 7.240 1.093 ( 1.358 7.610 0.420) 7.741 1.246 ( 11.991 5.668 -1.973) 13.409 1.392 ( 4.824 -0.054 -4.676) 6.719 1.514 ( 5.888 1.904 -1.629) 6.399 1.634 ( 1.838 -0.404 -1.889) 2.667 1.644 ( -2.623 -2.946 0.908) 4.048 1.648 ( -0.101 -2.409 0.672) 2.503 1.701 ( 0.577 -1.960 -0.504) 2.104 1.768 ( -3.223 -3.645 0.416) 4.883 1.828 ( -3.264 -3.873 -0.618) 5.103 1.832 ( -2.600 -5.706 0.421) 6.285 1.842 ( -0.734 1.037 0.469) 1.354 1.925 ( -5.369 -2.307 2.545) 6.374 2.078 ( -0.617 1.324 -1.131) 1.848 2.141 ( -5.198 -4.366 -0.226) 6.792 2.219 ( 1.991 0.050 5.954) 6.278 2.288 ( -2.251 -3.111 5.423) 6.645 2.689 ( 9.549 7.020 -5.499) 13.065 3.037 ( -7.170 -2.222 -4.413) 8.708 3.241 ( 4.921 14.200 -0.195) 15.030 3.306 ( -0.687 8.186 -1.021) 8.278 3.477 ( 6.733 2.903 2.785) 7.843 3.592 ( 3.939 -3.736 -0.387) 5.443 3.742 ( -0.603 -3.090 1.688) 3.572 3.884 ( 8.197 2.429 0.474) 8.562 4.100 ( -5.697 -13.796 -2.074) 15.070 4.302 ( 6.662 8.823 0.258) 11.058 4.386 ( 7.361 3.231 -0.881) 8.087 4.501 ( -4.071 -3.731 -0.770) 5.576 5.071 ( -3.403 5.512 -0.564) 6.502 5.151 ( -7.866 6.141 1.793) 10.139 5.451 ( 5.061 -7.636 1.135) 9.231 5.560 ( -1.113 -7.215 -1.241) 7.405 5.930 ( 9.207 7.195 0.868) 11.717 6.195 ( -2.880 1.186 0.626) 3.177 6.416 ( -7.112 -1.778 -1.122) 7.416 6.478 ( -8.792 -3.768 0.133) 9.567 6.565 ( 4.771 4.851 -3.801) 7.794 6.746 ( 0.144 1.455 0.913) 1.724 6.820 ( 2.623 3.067 -1.101) 4.183 6.941 ( -7.843 5.794 3.419) 10.333 7.972 ( 6.260 5.823 0.036) 8.550 8.022 ( 3.477 -3.563 0.542) 5.008 8.496 ( -2.468 -5.213 0.310) 5.776 8.547 ( -4.446 -4.012 2.390) 6.448 8.960 ( 3.401 1.033 -0.306) 3.567 9.042 ( -0.275 -1.026 -0.285) 1.099 9.389 ( 5.588 4.506 -1.129) 7.267 9.663 ( -7.419 -1.652 -0.947) 7.659 10.062 ( 2.745 -1.706 -5.833) 6.669 10.237 ( -5.947 -6.646 -1.925) 9.124 10.472 ( 3.449 -2.396 2.673) 4.978 10.743 ( -7.780 -6.232 3.289) 10.497 ======================= Grid point 103 (27/45) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -1.261 4.372 1.551) 4.808 1.095 ( 1.261 4.372 1.551) 4.808 1.485 ( -7.260 2.113 -1.950) 7.809 1.485 ( 7.260 2.113 -1.950) 7.809 1.559 ( -9.259 1.353 0.549) 9.374 1.559 ( 9.259 1.353 0.549) 9.374 1.638 ( -1.499 -1.309 -0.412) 2.032 1.638 ( 1.499 -1.309 -0.412) 2.032 1.721 ( -3.820 -2.100 -1.248) 4.535 1.721 ( 3.820 -2.100 -1.248) 4.535 1.767 ( -2.999 -6.017 -2.387) 7.134 1.767 ( 2.999 -6.017 -2.387) 7.134 1.871 ( -4.079 -6.247 1.196) 7.557 1.871 ( 4.079 -6.247 1.196) 7.557 2.071 ( -2.097 1.051 1.420) 2.742 2.071 ( 2.097 1.051 1.420) 2.742 2.256 ( -1.368 -1.002 5.994) 6.229 2.256 ( 1.368 -1.002 5.994) 6.229 2.874 ( -8.275 1.177 -5.923) 10.244 2.874 ( 8.275 1.177 -5.923) 10.244 3.291 ( -0.998 11.267 -0.482) 11.321 3.291 ( 0.998 11.267 -0.482) 11.321 3.593 ( -3.737 2.047 2.126) 4.762 3.593 ( 3.737 2.047 2.126) 4.762 3.825 ( -7.618 -8.159 -0.220) 11.165 3.825 ( 7.618 -8.159 -0.220) 11.165 4.233 ( -11.280 -3.038 -0.705) 11.703 4.233 ( 11.280 -3.038 -0.705) 11.703 4.478 ( -0.402 2.707 -0.384) 2.763 4.478 ( 0.402 2.707 -0.384) 2.763 5.035 ( -1.897 5.107 0.595) 5.481 5.035 ( 1.897 5.107 0.595) 5.481 5.530 ( -2.439 -6.004 0.317) 6.488 5.530 ( 2.439 -6.004 0.317) 6.488 6.119 ( -6.751 6.570 0.326) 9.426 6.119 ( 6.751 6.570 0.326) 9.426 6.338 ( -2.156 -4.663 -0.237) 5.143 6.338 ( 2.156 -4.663 -0.237) 5.143 6.686 ( -5.943 4.543 -0.766) 7.520 6.686 ( 5.943 4.543 -0.766) 7.520 6.851 ( -1.095 7.949 -0.018) 8.024 6.851 ( 1.095 7.949 -0.018) 8.024 8.056 ( -1.164 0.499 0.359) 1.316 8.056 ( 1.164 0.499 0.359) 1.316 8.478 ( -1.370 -5.750 1.235) 6.038 8.478 ( 1.370 -5.750 1.235) 6.038 9.020 ( -2.013 -0.293 -0.388) 2.071 9.020 ( 2.013 -0.293 -0.388) 2.071 9.515 ( -6.595 2.221 -1.250) 7.071 9.515 ( 6.595 2.221 -1.250) 7.071 10.127 ( -4.129 -6.226 -2.992) 8.048 10.127 ( 4.129 -6.226 -2.992) 8.048 10.588 ( -6.881 -3.990 2.545) 8.351 10.588 ( 6.881 -3.990 2.545) 8.351 ======================= Grid point 111 (28/45) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 4.860 4.860 2.896) 7.458 1.293 ( 2.576 2.576 0.640) 3.698 1.308 ( 5.465 5.465 -1.419) 7.858 1.387 ( 1.983 1.983 -1.778) 3.321 1.541 ( 1.956 1.956 1.006) 2.944 1.603 ( 1.025 1.025 0.171) 1.459 1.611 ( -0.974 -0.974 0.819) 1.602 1.641 ( 0.054 0.054 -2.262) 2.263 1.693 ( 0.668 0.668 -0.725) 1.191 1.696 ( -3.492 -3.492 -3.128) 5.846 1.736 ( -1.817 -1.817 1.006) 2.759 1.767 ( -2.656 -2.656 -0.100) 3.758 1.839 ( -3.229 -3.229 -2.221) 5.078 1.871 ( -4.328 -4.328 4.042) 7.335 2.024 ( -2.737 -2.737 -0.425) 3.894 2.087 ( -0.908 -0.908 0.093) 1.288 2.241 ( 1.193 1.193 5.201) 5.468 2.256 ( -0.401 -0.401 5.754) 5.782 2.796 ( 2.899 2.899 -7.930) 8.927 2.924 ( -6.372 -6.372 -4.816) 10.217 3.469 ( 1.242 1.242 -0.541) 1.838 3.470 ( 4.717 4.717 0.107) 6.672 3.505 ( 7.341 7.341 -0.669) 10.404 3.603 ( 3.115 3.115 2.614) 5.122 3.721 ( -0.009 -0.009 2.180) 2.180 3.827 ( -8.739 -8.739 -1.014) 12.400 3.953 ( 4.435 4.435 0.169) 6.274 4.351 ( -9.319 -9.319 -1.158) 13.230 4.501 ( 8.551 8.551 0.230) 12.095 4.516 ( 7.265 7.265 -0.464) 10.285 5.131 ( -0.721 -0.721 0.217) 1.042 5.180 ( -4.331 -4.331 2.364) 6.565 5.377 ( 1.818 1.818 -0.017) 2.570 5.451 ( -2.247 -2.247 -1.474) 3.502 6.110 ( 9.497 9.497 0.651) 13.447 6.167 ( -2.037 -2.037 0.841) 3.001 6.300 ( -7.156 -7.156 -1.768) 10.273 6.437 ( -2.738 -2.738 0.708) 3.937 6.648 ( 3.070 3.070 -2.625) 5.073 6.765 ( -0.485 -0.485 0.979) 1.195 6.921 ( 7.029 7.029 -0.625) 9.960 7.053 ( 3.271 3.271 1.212) 4.782 7.972 ( -0.092 -0.092 0.380) 0.401 8.053 ( 0.818 0.818 -0.087) 1.160 8.421 ( -1.667 -1.667 -0.760) 2.477 8.477 ( -2.947 -2.947 1.179) 4.331 8.989 ( 1.561 1.561 -0.468) 2.257 9.026 ( -0.420 -0.420 -0.563) 0.818 9.471 ( 3.567 3.567 -0.482) 5.068 9.610 ( -3.130 -3.130 -0.787) 4.495 9.998 ( -3.188 -3.188 -0.698) 4.562 10.084 ( -7.207 -7.207 -0.224) 10.195 10.472 ( 1.946 1.946 -0.245) 2.763 10.624 ( -5.047 -5.047 -0.500) 7.155 ======================= Grid point 112 (29/45) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -3.731 4.835 2.051) 6.442 1.216 ( 3.731 4.835 2.051) 6.442 1.441 ( -2.083 -2.018 -0.039) 2.901 1.441 ( 2.083 -2.018 -0.039) 2.901 1.583 ( -3.293 1.438 -1.851) 4.042 1.583 ( 3.293 1.438 -1.851) 4.042 1.635 ( -1.141 -1.629 -1.261) 2.355 1.635 ( 1.141 -1.629 -1.261) 2.355 1.695 ( -1.786 0.836 -0.004) 1.972 1.695 ( 1.786 0.836 -0.004) 1.972 1.738 ( -4.365 0.959 0.300) 4.479 1.738 ( 4.365 0.959 0.300) 4.479 1.757 ( -2.374 -4.098 0.778) 4.799 1.757 ( 2.374 -4.098 0.778) 4.799 2.047 ( -2.602 -2.741 0.369) 3.797 2.047 ( 2.602 -2.741 0.369) 3.797 2.255 ( -0.096 0.689 4.905) 4.954 2.255 ( 0.096 0.689 4.905) 4.954 2.833 ( -2.070 -4.210 -6.725) 8.199 2.833 ( 2.070 -4.210 -6.725) 8.199 3.484 ( -1.641 4.437 -0.585) 4.767 3.484 ( 1.641 4.437 -0.585) 4.767 3.624 ( -3.085 1.939 1.831) 4.079 3.624 ( 3.085 1.939 1.831) 4.079 3.730 ( -1.567 0.590 0.473) 1.740 3.730 ( 1.567 0.590 0.473) 1.740 4.127 ( -11.003 -5.831 -0.544) 12.464 4.127 ( 11.003 -5.831 -0.544) 12.464 4.612 ( -0.167 7.821 -0.019) 7.823 4.612 ( 0.167 7.821 -0.019) 7.823 5.100 ( -0.749 0.276 1.047) 1.317 5.100 ( 0.749 0.276 1.047) 1.317 5.429 ( -1.569 -2.724 -0.765) 3.235 5.429 ( 1.569 -2.724 -0.765) 3.235 6.172 ( -3.121 -3.446 -0.248) 4.656 6.172 ( 3.121 -3.446 -0.248) 4.656 6.313 ( -8.343 4.593 0.539) 9.539 6.313 ( 8.343 4.593 0.539) 9.539 6.721 ( -3.442 -0.624 -0.557) 3.542 6.721 ( 3.442 -0.624 -0.557) 3.542 7.047 ( -3.778 8.976 -0.048) 9.738 7.047 ( 3.778 8.976 -0.048) 9.738 8.015 ( -3.254 -3.457 0.299) 4.757 8.015 ( 3.254 -3.457 0.299) 4.757 8.426 ( -1.715 -0.096 -0.668) 1.843 8.426 ( 1.715 -0.096 -0.668) 1.843 9.016 ( -0.829 -0.060 -0.696) 1.084 9.016 ( 0.829 -0.060 -0.696) 1.084 9.542 ( -3.316 0.661 -0.461) 3.412 9.542 ( 3.316 0.661 -0.461) 3.412 9.979 ( -2.083 -6.723 1.414) 7.179 9.979 ( 2.083 -6.723 1.414) 7.179 10.533 ( -3.681 -1.414 -1.974) 4.409 10.533 ( 3.681 -1.414 -1.974) 4.409 ======================= Grid point 125 (30/45) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 0.000 1.889) 1.889 1.243 ( 0.000 0.000 1.889) 1.889 1.471 ( 0.000 0.000 -1.902) 1.902 1.471 ( 0.000 0.000 -1.902) 1.902 1.587 ( 0.000 0.000 1.558) 1.558 1.587 ( 0.000 0.000 1.558) 1.558 1.608 ( 0.000 0.000 -2.620) 2.620 1.608 ( 0.000 0.000 -2.620) 2.620 1.687 ( 0.000 0.000 0.222) 0.222 1.687 ( 0.000 0.000 0.222) 0.222 1.723 ( 0.000 0.000 -1.280) 1.280 1.723 ( 0.000 0.000 -1.280) 1.280 1.767 ( 0.000 0.000 5.253) 5.253 1.767 ( 0.000 0.000 5.254) 5.254 2.006 ( -0.000 -0.000 -2.301) 2.301 2.006 ( 0.000 0.000 -2.301) 2.301 2.266 ( 0.000 0.000 4.333) 4.333 2.266 ( 0.000 0.000 4.333) 4.333 2.770 ( 0.000 0.000 -6.161) 6.161 2.770 ( 0.000 0.000 -6.161) 6.161 3.499 ( 0.000 0.000 -1.888) 1.888 3.499 ( 0.000 0.000 -1.888) 1.888 3.673 ( 0.000 0.000 3.967) 3.967 3.673 ( 0.000 0.000 3.967) 3.967 3.764 ( 0.000 0.000 -0.563) 0.563 3.764 ( 0.000 0.000 -0.563) 0.563 4.047 ( 0.000 0.000 -0.525) 0.525 4.047 ( 0.000 0.000 -0.525) 0.525 4.717 ( 0.000 0.000 0.084) 0.084 4.717 ( 0.000 0.000 0.084) 0.084 5.077 ( 0.000 0.000 1.158) 1.158 5.077 ( 0.000 0.000 1.158) 1.158 5.413 ( 0.000 0.000 -1.386) 1.386 5.413 ( 0.000 0.000 -1.386) 1.386 6.119 ( 0.000 0.000 -0.114) 0.114 6.119 ( 0.000 0.000 -0.114) 0.114 6.383 ( 0.000 0.000 1.002) 1.002 6.383 ( 0.000 0.000 1.002) 1.002 6.703 ( -0.000 -0.000 -0.668) 0.668 6.703 ( 0.000 0.000 -0.668) 0.668 7.154 ( 0.000 0.000 -0.086) 0.086 7.154 ( 0.000 0.000 -0.086) 0.086 7.969 ( 0.000 0.000 0.343) 0.343 7.969 ( 0.000 0.000 0.343) 0.343 8.430 ( 0.000 0.000 -2.098) 2.098 8.430 ( 0.000 0.000 -2.098) 2.098 9.017 ( 0.000 0.000 -0.844) 0.844 9.017 ( 0.000 0.000 -0.844) 0.844 9.549 ( 0.000 0.000 -0.036) 0.036 9.549 ( 0.000 0.000 -0.036) 0.036 9.900 ( -0.000 -0.000 3.441) 3.441 9.900 ( 0.000 0.000 3.441) 3.441 10.519 ( 0.000 0.000 -3.731) 3.731 10.519 ( 0.000 0.000 -3.731) 3.731 ======================= Grid point 162 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 0.000 11.079) 11.079 0.500 ( 0.000 0.000 11.079) 11.079 0.714 ( -0.000 0.000 -8.524) 8.524 0.714 ( 0.000 -0.000 -8.524) 8.524 0.937 ( 0.000 0.000 16.525) 16.525 1.554 ( 0.000 0.000 1.432) 1.432 1.554 ( 0.000 0.000 1.432) 1.432 1.637 ( 0.000 0.000 -13.801) 13.801 1.667 ( 0.000 0.000 1.828) 1.828 1.667 ( -0.000 0.000 1.828) 1.828 1.799 ( -0.000 -0.000 0.557) 0.557 1.811 ( 0.000 0.000 -2.092) 2.092 1.811 ( 0.000 0.000 -2.092) 2.092 2.101 ( 0.000 0.000 -0.097) 0.097 2.101 ( 0.000 0.000 -0.097) 0.097 2.260 ( -0.000 -0.000 0.164) 0.164 2.507 ( 0.000 0.000 0.035) 0.035 2.643 ( 0.000 0.000 2.141) 2.141 2.716 ( 0.000 0.000 0.098) 0.098 2.724 ( 0.000 0.000 -0.892) 0.892 2.724 ( 0.000 0.000 -0.892) 0.892 3.141 ( 0.000 0.000 0.551) 0.551 3.141 ( 0.000 0.000 0.551) 0.551 3.182 ( 0.000 0.000 0.180) 0.180 3.645 ( 0.000 0.000 -0.113) 0.113 3.922 ( 0.000 0.000 -0.001) 0.001 3.922 ( 0.000 -0.000 -0.001) 0.001 4.004 ( 0.000 0.000 0.106) 0.106 4.004 ( -0.000 -0.000 0.106) 0.106 4.115 ( 0.000 0.000 0.268) 0.268 4.929 ( 0.000 -0.000 0.274) 0.274 4.929 ( 0.000 0.000 0.274) 0.274 5.131 ( -0.000 -0.000 -0.371) 0.371 5.131 ( 0.000 0.000 -0.371) 0.371 6.372 ( 0.000 0.000 0.058) 0.058 6.372 ( -0.000 0.000 0.058) 0.058 6.407 ( 0.000 0.000 0.300) 0.300 6.725 ( 0.000 0.000 -0.201) 0.201 6.858 ( 0.000 0.000 2.776) 2.776 7.021 ( 0.000 0.000 -0.135) 0.135 7.021 ( 0.000 0.000 -0.135) 0.135 7.285 ( 0.000 0.000 -1.215) 1.215 7.810 ( 0.000 0.000 -2.682) 2.682 8.402 ( 0.000 0.000 -0.006) 0.006 8.458 ( 0.000 0.000 -0.020) 0.020 8.968 ( 0.000 0.000 -0.349) 0.349 8.968 ( 0.000 0.000 -0.349) 0.349 8.992 ( 0.000 0.000 -0.737) 0.737 9.084 ( 0.000 -0.000 0.351) 0.351 9.084 ( 0.000 0.000 0.351) 0.351 10.277 ( 0.000 0.000 0.250) 0.250 10.578 ( 0.000 0.000 -4.008) 4.008 10.903 ( 0.000 0.000 -1.000) 1.000 11.312 ( 0.000 0.000 2.291) 2.291 ======================= Grid point 163 (32/45) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 4.705 0.000 10.769) 11.752 0.660 ( 13.044 0.000 7.869) 15.234 0.747 ( 3.800 0.000 -9.822) 10.532 0.836 ( 10.641 0.000 -6.909) 12.687 1.076 ( 8.074 0.000 8.561) 11.768 1.528 ( -0.413 0.000 0.962) 1.047 1.569 ( 1.408 0.000 1.131) 1.806 1.644 ( 3.030 0.000 -6.194) 6.896 1.708 ( 3.774 0.000 1.950) 4.248 1.756 ( 2.847 0.000 -1.301) 3.130 1.814 ( 4.084 0.000 0.664) 4.138 1.860 ( 4.334 0.000 -2.161) 4.843 1.866 ( 4.453 0.000 -1.688) 4.762 2.074 ( -2.448 0.000 0.009) 2.448 2.095 ( -0.517 0.000 0.053) 0.519 2.300 ( 2.423 0.000 1.194) 2.701 2.406 ( -7.952 0.000 1.064) 8.023 2.474 ( -12.320 0.000 -0.373) 12.326 2.578 ( 1.240 0.000 0.943) 1.558 2.678 ( -4.161 0.000 -0.744) 4.227 2.963 ( 11.638 0.000 -0.493) 11.648 3.098 ( -4.153 0.000 0.535) 4.187 3.199 ( 4.683 0.000 0.239) 4.690 3.275 ( 8.347 0.000 0.073) 8.347 3.711 ( 5.852 0.000 -0.102) 5.853 3.934 ( -0.334 0.000 0.264) 0.426 3.940 ( 1.942 0.000 0.038) 1.942 4.039 ( 3.180 0.000 0.083) 3.181 4.094 ( 0.510 0.000 1.094) 1.207 4.305 ( 14.768 0.000 -4.495) 15.437 4.908 ( -1.944 0.000 0.264) 1.962 5.109 ( -2.217 0.000 -0.370) 2.247 5.224 ( 8.546 0.000 -0.105) 8.547 5.257 ( 25.620 0.000 -4.140) 25.953 6.262 ( -9.370 0.000 0.008) 9.370 6.293 ( -10.197 0.000 0.177) 10.199 6.364 ( -0.415 0.000 -0.562) 0.699 6.735 ( 0.161 0.000 -0.106) 0.193 6.821 ( -3.428 0.000 2.883) 4.479 6.922 ( -8.258 0.000 -0.976) 8.316 6.981 ( -3.691 0.000 -0.041) 3.691 7.379 ( 8.259 0.000 -0.615) 8.281 7.830 ( -1.450 0.000 -1.714) 2.245 8.469 ( 5.809 0.000 -0.012) 5.809 8.494 ( 3.324 0.000 -0.032) 3.325 8.621 ( -26.974 0.000 6.498) 27.745 8.973 ( 0.424 0.000 -0.319) 0.531 8.998 ( -0.137 0.000 0.680) 0.693 9.089 ( 0.315 0.000 0.329) 0.455 9.272 ( 14.876 0.000 -3.330) 15.244 10.195 ( -7.685 0.000 0.308) 7.691 10.530 ( -3.482 0.000 -3.462) 4.910 10.715 ( -11.666 0.000 0.761) 11.691 11.279 ( -3.125 0.000 2.420) 3.952 ======================= Grid point 164 (33/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 10.677 0.000 5.541) 12.029 0.856 ( 6.887 0.000 -8.099) 10.631 0.960 ( 14.478 0.000 4.065) 15.038 1.099 ( 13.268 0.000 -4.040) 13.869 1.147 ( -0.476 0.000 -3.072) 3.109 1.607 ( 2.123 0.000 0.423) 2.164 1.619 ( 7.750 0.000 5.441) 9.470 1.722 ( 3.091 0.000 -3.282) 4.508 1.749 ( -1.378 0.000 -0.120) 1.383 1.817 ( 6.430 0.000 2.223) 6.804 1.916 ( 3.236 0.000 1.458) 3.550 1.950 ( 2.264 0.000 -2.323) 3.244 2.006 ( 5.037 0.000 0.624) 5.076 2.016 ( -0.051 0.000 -0.310) 0.315 2.105 ( 3.062 0.000 0.239) 3.072 2.205 ( -12.072 0.000 0.093) 12.073 2.295 ( -1.344 0.000 1.826) 2.268 2.357 ( 0.888 0.000 -1.724) 1.939 2.563 ( -6.604 0.000 -0.423) 6.618 2.669 ( 7.059 0.000 0.043) 7.059 2.970 ( -8.068 0.000 0.420) 8.079 3.199 ( 10.823 0.000 -0.118) 10.824 3.278 ( 1.315 0.000 0.126) 1.322 3.503 ( 12.794 0.000 -0.042) 12.794 3.846 ( 5.729 0.000 -0.107) 5.730 3.854 ( -6.260 0.000 0.675) 6.297 4.025 ( 6.785 0.000 0.170) 6.787 4.127 ( 4.966 0.000 0.032) 4.966 4.218 ( 10.724 0.000 1.865) 10.885 4.531 ( 8.442 0.000 -4.492) 9.563 4.854 ( -3.067 0.000 0.238) 3.077 5.036 ( -4.853 0.000 -0.359) 4.866 5.461 ( 13.524 0.000 0.574) 13.536 5.694 ( 14.360 0.000 -4.772) 15.132 6.031 ( -13.047 0.000 0.058) 13.047 6.032 ( -12.192 0.000 -0.068) 12.192 6.357 ( -0.655 0.000 -1.289) 1.446 6.711 ( -8.060 0.000 0.476) 8.074 6.717 ( -1.696 0.000 0.013) 1.696 6.741 ( -7.149 0.000 0.477) 7.164 6.880 ( -5.648 0.000 0.056) 5.648 7.491 ( -29.899 0.000 3.816) 30.141 7.593 ( 10.300 0.000 -0.011) 10.300 8.225 ( -6.873 0.000 3.881) 7.893 8.584 ( 4.911 0.000 -0.065) 4.911 8.610 ( 6.878 0.000 -0.021) 6.878 8.984 ( 0.598 0.000 -0.232) 0.641 9.023 ( 3.215 0.000 0.072) 3.216 9.092 ( -0.129 0.000 0.273) 0.302 9.606 ( 14.666 0.000 -4.123) 15.235 9.978 ( -11.876 0.000 0.453) 11.885 10.475 ( -4.851 0.000 -3.974) 6.271 10.553 ( -0.729 0.000 2.380) 2.489 11.183 ( -6.027 0.000 2.728) 6.616 ======================= Grid point 165 (34/45) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 6.835 0.000 -0.490) 6.852 1.047 ( 6.283 0.000 -4.642) 7.812 1.146 ( 5.776 0.000 -1.500) 5.967 1.229 ( 10.613 0.000 1.667) 10.743 1.336 ( 7.881 0.000 -1.242) 7.978 1.663 ( 3.823 0.000 -0.615) 3.872 1.679 ( -4.222 0.000 0.274) 4.231 1.720 ( -1.008 0.000 0.369) 1.073 1.824 ( 6.461 0.000 2.151) 6.810 1.843 ( -10.571 0.000 0.831) 10.604 1.904 ( -3.560 0.000 0.087) 3.561 1.982 ( 7.115 0.000 0.306) 7.121 1.985 ( 2.147 0.000 1.029) 2.381 2.063 ( -1.572 0.000 0.437) 1.632 2.109 ( 0.531 0.000 1.835) 1.910 2.220 ( 4.408 0.000 -0.301) 4.419 2.316 ( 3.415 0.000 -0.451) 3.445 2.389 ( 1.831 0.000 -0.977) 2.075 2.434 ( -3.290 0.000 0.017) 3.290 2.770 ( -10.716 0.000 0.214) 10.718 2.849 ( 9.552 0.000 -0.294) 9.557 3.224 ( -6.248 0.000 -0.114) 6.249 3.408 ( 9.142 0.000 0.308) 9.147 3.717 ( -6.499 0.000 0.684) 6.535 3.769 ( 11.471 0.000 -0.094) 11.472 3.930 ( 2.432 0.000 -0.077) 2.433 4.196 ( 7.889 0.000 0.241) 7.892 4.230 ( 4.490 0.000 0.004) 4.490 4.476 ( 12.278 0.000 1.847) 12.416 4.668 ( 4.093 0.000 -3.717) 5.529 4.793 ( -2.284 0.000 0.175) 2.291 4.908 ( -7.033 0.000 -0.293) 7.039 5.753 ( 13.413 0.000 1.328) 13.478 5.786 ( -8.753 0.000 -0.025) 8.753 5.809 ( -8.799 0.000 -0.050) 8.800 5.905 ( 6.921 0.000 -2.054) 7.220 6.338 ( -0.240 0.000 -0.734) 0.772 6.535 ( -7.484 0.000 -0.508) 7.501 6.600 ( -6.747 0.000 1.659) 6.948 6.683 ( -1.070 0.000 0.069) 1.072 6.764 ( -4.931 0.000 0.071) 4.932 6.868 ( -24.895 0.000 0.877) 24.911 7.817 ( 10.123 0.000 0.819) 10.157 8.131 ( -4.705 0.000 1.293) 4.879 8.684 ( 4.247 0.000 -0.106) 4.249 8.725 ( 3.545 0.000 -0.060) 3.545 9.002 ( 1.304 0.000 -0.077) 1.306 9.078 ( -1.296 0.000 0.200) 1.311 9.142 ( 8.102 0.000 -0.524) 8.119 9.628 ( -12.797 0.000 -1.399) 12.873 9.948 ( 9.966 0.000 -2.205) 10.207 10.322 ( -8.020 0.000 -2.495) 8.399 10.655 ( 7.829 0.000 2.394) 8.187 11.031 ( -8.465 0.000 2.977) 8.973 ======================= Grid point 166 (35/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -4.593 0.000 -2.706) 5.330 1.013 ( 4.593 0.000 -2.706) 5.330 1.381 ( -3.342 0.000 0.484) 3.377 1.381 ( 3.342 0.000 0.484) 3.377 1.436 ( -15.866 0.000 0.353) 15.870 1.436 ( 15.866 0.000 0.353) 15.870 1.722 ( -1.546 0.000 0.550) 1.641 1.722 ( 1.546 0.000 0.550) 1.641 1.783 ( -6.855 0.000 -1.007) 6.929 1.783 ( 6.855 0.000 -1.007) 6.929 1.953 ( -4.574 0.000 0.966) 4.675 1.953 ( 4.574 0.000 0.966) 4.675 2.081 ( -2.126 0.000 1.437) 2.567 2.081 ( 2.126 0.000 1.437) 2.567 2.150 ( -7.894 0.000 0.539) 7.912 2.150 ( 7.894 0.000 0.539) 7.912 2.391 ( -2.314 0.000 -0.565) 2.382 2.391 ( 2.314 0.000 -0.565) 2.382 2.542 ( -10.346 0.000 -0.019) 10.346 2.542 ( 10.346 0.000 -0.019) 10.346 3.050 ( -9.497 0.000 -0.304) 9.502 3.050 ( 9.497 0.000 -0.304) 9.502 3.578 ( -7.163 0.000 0.553) 7.184 3.578 ( 7.163 0.000 0.553) 7.184 3.930 ( -3.357 0.000 -0.079) 3.358 3.930 ( 3.357 0.000 -0.079) 3.358 4.289 ( -0.160 0.000 0.125) 0.203 4.289 ( 0.160 0.000 0.125) 0.203 4.667 ( -4.866 0.000 -0.798) 4.931 4.667 ( 4.866 0.000 -0.798) 4.931 4.789 ( -2.865 0.000 -0.055) 2.865 4.789 ( 2.865 0.000 -0.055) 2.865 5.700 ( -0.850 0.000 -0.041) 0.851 5.700 ( 0.850 0.000 -0.041) 0.851 5.954 ( -3.895 0.000 0.619) 3.944 5.954 ( 3.895 0.000 0.619) 3.944 6.398 ( -6.065 0.000 2.291) 6.483 6.398 ( 6.065 0.000 2.291) 6.483 6.542 ( -4.943 0.000 -2.720) 5.642 6.542 ( 4.943 0.000 -2.720) 5.642 6.690 ( -1.974 0.000 0.072) 1.975 6.690 ( 1.974 0.000 0.072) 1.975 8.003 ( -7.596 0.000 0.934) 7.654 8.003 ( 7.596 0.000 0.934) 7.654 8.746 ( -1.377 0.000 -0.115) 1.382 8.746 ( 1.377 0.000 -0.115) 1.382 9.040 ( -2.140 0.000 0.095) 2.142 9.040 ( 2.140 0.000 0.095) 2.142 9.355 ( -12.120 0.000 -0.899) 12.153 9.355 ( 12.120 0.000 -0.899) 12.153 10.149 ( -8.824 0.000 -2.387) 9.141 10.149 ( 8.824 0.000 -2.387) 9.141 10.840 ( -9.441 0.000 2.923) 9.883 10.840 ( 9.441 0.000 2.923) 9.883 ======================= Grid point 172 (36/45) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 6.256 6.256 8.953) 12.587 0.670 ( 6.657 6.657 7.982) 12.343 0.816 ( 4.425 4.425 -6.092) 8.734 0.871 ( 6.277 6.277 -10.344) 13.630 1.198 ( 6.917 6.917 2.724) 10.155 1.534 ( -0.493 -0.493 0.155) 0.715 1.571 ( 3.119 3.119 3.287) 5.501 1.656 ( -0.457 -0.457 1.380) 1.524 1.686 ( 3.677 3.677 -5.830) 7.812 1.774 ( -1.342 -1.342 -0.672) 2.014 1.803 ( -0.107 -0.107 -0.375) 0.404 1.907 ( 7.269 7.269 2.106) 10.493 1.984 ( 4.314 4.314 -2.233) 6.497 2.055 ( -2.201 -2.201 0.007) 3.113 2.094 ( 1.420 1.420 0.168) 2.015 2.304 ( 0.006 0.006 1.569) 1.569 2.361 ( -3.060 -3.060 0.244) 4.335 2.403 ( -7.056 -7.056 0.053) 9.979 2.607 ( -3.066 -3.066 -0.693) 4.391 2.635 ( 3.266 3.266 -0.040) 4.619 3.056 ( 8.021 8.021 0.237) 11.346 3.148 ( 0.185 0.185 -0.117) 0.287 3.174 ( 1.423 1.423 0.268) 2.030 3.358 ( 7.473 7.473 0.070) 10.569 3.751 ( 0.822 0.822 -0.154) 1.173 3.835 ( 0.038 0.038 0.060) 0.081 3.980 ( -2.790 -2.790 0.794) 4.024 4.054 ( 2.402 2.402 -0.044) 3.398 4.179 ( 8.391 8.391 1.136) 11.921 4.343 ( 2.764 2.764 -4.028) 5.613 4.977 ( 2.125 2.125 -0.089) 3.006 5.177 ( 2.092 2.092 -0.032) 2.958 5.232 ( 4.638 4.638 -0.169) 6.561 5.404 ( 12.075 12.075 -5.202) 17.851 6.182 ( -9.563 -9.563 0.336) 13.528 6.260 ( -0.977 -0.977 -1.628) 2.136 6.347 ( -1.143 -1.143 0.253) 1.637 6.705 ( -1.814 -1.814 -0.294) 2.582 6.782 ( -3.597 -3.597 3.124) 5.970 6.876 ( -5.858 -5.858 -1.991) 8.521 6.915 ( -3.868 -3.868 0.025) 5.470 7.465 ( 7.491 7.491 -0.164) 10.595 7.888 ( 2.646 2.646 -1.266) 3.951 8.224 ( -24.377 -24.377 7.292) 35.237 8.523 ( 2.447 2.447 0.032) 3.461 8.585 ( 2.706 2.706 1.146) 3.995 8.954 ( -2.275 -2.275 1.244) 3.450 9.046 ( 3.435 3.435 -0.340) 4.869 9.076 ( -0.192 -0.192 -0.071) 0.281 9.419 ( 11.966 11.966 -3.662) 17.314 10.124 ( -6.629 -6.629 0.341) 9.380 10.497 ( -2.208 -2.208 -2.937) 4.287 10.614 ( -7.322 -7.322 0.525) 10.368 11.240 ( -3.725 -3.725 2.486) 5.825 ======================= Grid point 173 (37/45) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 9.170 7.074 4.627) 12.472 0.898 ( 7.447 2.849 -2.736) 8.430 0.930 ( 9.983 -0.164 1.687) 10.126 1.065 ( 10.454 1.690 -6.721) 12.542 1.283 ( 2.887 6.475 -2.764) 7.609 1.557 ( 2.461 -1.933 -0.244) 3.139 1.677 ( 4.562 2.239 3.174) 5.992 1.684 ( 2.011 -3.449 0.939) 4.101 1.771 ( 3.952 1.051 0.171) 4.093 1.783 ( 1.933 -0.241 0.147) 1.954 1.817 ( 2.063 -2.653 -1.259) 3.589 1.969 ( -0.249 -1.214 -0.223) 1.259 1.992 ( -3.670 -2.412 0.071) 4.392 2.067 ( 2.378 1.623 2.641) 3.907 2.163 ( -1.617 2.829 -0.316) 3.274 2.220 ( -3.362 1.277 0.079) 3.598 2.298 ( -1.650 -0.225 0.177) 1.675 2.323 ( 1.747 -0.573 0.130) 1.843 2.502 ( -5.181 -5.317 -0.817) 7.469 2.787 ( 8.782 10.690 0.138) 13.835 3.049 ( -6.513 6.026 -0.508) 8.888 3.248 ( 7.509 2.916 0.608) 8.079 3.257 ( 3.935 0.268 -0.339) 3.959 3.565 ( 11.876 5.292 0.107) 13.002 3.710 ( -1.604 -8.983 -0.091) 9.125 3.898 ( -2.897 -2.092 0.979) 3.705 3.977 ( 9.034 3.209 0.230) 9.590 4.139 ( 5.021 1.543 -0.188) 5.257 4.362 ( 7.209 4.222 1.483) 8.485 4.412 ( 4.618 -3.526 -3.607) 6.839 4.972 ( -1.823 7.239 -0.390) 7.476 5.128 ( -4.518 7.958 0.004) 9.151 5.449 ( 12.795 -1.342 0.666) 12.883 5.605 ( 6.086 -5.841 -3.368) 9.083 5.952 ( -10.882 -6.314 0.310) 12.585 6.176 ( -6.043 10.102 -0.962) 11.810 6.349 ( 0.659 -0.533 -1.530) 1.749 6.652 ( -6.091 -3.465 2.132) 7.325 6.705 ( -5.809 -2.782 -2.543) 6.925 6.727 ( -2.162 -1.977 0.588) 2.988 6.836 ( -4.045 -3.164 -0.095) 5.137 7.484 ( -31.135 -2.490 5.579) 31.729 7.661 ( 9.404 6.033 -0.185) 11.175 8.070 ( 3.661 -10.359 1.576) 11.099 8.578 ( 2.600 -0.714 -0.033) 2.696 8.660 ( 2.888 3.053 0.967) 4.313 8.913 ( -0.465 -2.746 0.421) 2.817 9.072 ( 0.063 -1.379 0.280) 1.409 9.133 ( 4.473 5.942 -0.871) 7.488 9.684 ( 11.292 6.406 -4.127) 13.623 9.938 ( -9.900 -3.713 0.419) 10.582 10.438 ( -6.455 -3.794 -3.408) 8.226 10.513 ( 1.349 -2.697 1.933) 3.582 11.128 ( -6.815 -5.126 2.611) 8.919 ======================= Grid point 174 (38/45) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 5.262 4.530 -0.106) 6.944 1.052 ( 3.441 0.558 -2.603) 4.351 1.138 ( 12.686 1.317 0.159) 12.755 1.272 ( 9.367 2.990 -0.843) 9.868 1.391 ( 6.183 4.164 -1.668) 7.639 1.616 ( 3.338 -2.404 -0.876) 4.206 1.689 ( -3.343 0.499 0.060) 3.381 1.701 ( 0.112 -1.989 0.249) 2.007 1.794 ( -2.606 -5.507 0.638) 6.126 1.858 ( -7.055 -1.588 0.820) 7.278 1.886 ( 1.817 -1.337 2.060) 3.055 1.905 ( 5.749 -3.833 0.649) 6.940 1.931 ( 0.270 -0.759 -0.754) 1.103 2.037 ( -2.268 -2.905 0.696) 3.751 2.052 ( -2.839 -4.559 -0.299) 5.379 2.199 ( -5.144 -2.146 0.207) 5.577 2.351 ( 4.258 0.123 4.893) 6.487 2.410 ( -1.632 0.255 1.540) 2.258 2.449 ( 8.704 4.877 -4.458) 10.928 2.888 ( -8.507 7.888 -1.347) 11.679 2.963 ( 7.129 10.414 -0.397) 12.627 3.214 ( -4.897 -0.181 -0.338) 4.912 3.438 ( 8.150 3.097 0.704) 8.747 3.678 ( -2.789 -3.333 0.345) 4.360 3.819 ( 11.009 3.958 0.094) 11.700 3.889 ( 2.613 -6.004 0.552) 6.571 4.168 ( 7.860 2.583 0.135) 8.275 4.220 ( 2.091 -1.569 -0.495) 2.660 4.461 ( 4.277 -10.885 -1.122) 11.749 4.523 ( 3.349 0.241 -0.233) 3.366 4.924 ( -2.278 7.129 -0.445) 7.497 5.008 ( -6.283 8.142 0.135) 10.285 5.648 ( 2.279 -7.587 1.535) 8.069 5.681 ( 0.488 -6.885 -1.593) 7.084 5.839 ( 5.024 3.620 0.638) 6.225 6.072 ( -3.116 9.353 -0.612) 9.877 6.372 ( 2.147 3.543 -0.877) 4.234 6.506 ( -6.265 -3.352 -0.762) 7.146 6.547 ( -6.961 -3.455 0.238) 7.775 6.733 ( -0.436 2.884 0.776) 3.018 6.760 ( -2.749 0.260 -0.060) 2.762 6.903 ( -22.288 3.293 1.168) 22.560 7.866 ( 9.306 4.344 0.593) 10.287 8.107 ( -0.874 -2.525 0.833) 2.799 8.626 ( 1.935 -4.962 0.197) 5.329 8.677 ( -0.661 -4.023 0.884) 4.171 8.956 ( 3.752 -1.474 -0.050) 4.031 9.065 ( -0.878 -1.146 0.102) 1.447 9.244 ( 6.396 6.474 -0.960) 9.152 9.643 ( -11.635 0.783 -1.311) 11.735 9.958 ( 8.854 0.938 -2.391) 9.219 10.286 ( -7.419 -3.423 -2.350) 8.502 10.610 ( 6.825 -3.882 2.198) 8.153 10.964 ( -8.719 -6.143 2.664) 10.993 ======================= Grid point 175 (39/45) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -3.384 2.276 -1.300) 4.280 1.034 ( 3.384 2.276 -1.300) 4.280 1.396 ( -2.273 1.876 -0.106) 2.949 1.396 ( 2.273 1.876 -0.106) 2.949 1.488 ( -10.402 4.087 0.173) 11.177 1.488 ( 10.402 4.087 0.173) 11.177 1.692 ( -2.877 -2.560 0.112) 3.853 1.692 ( 2.877 -2.560 0.112) 3.853 1.750 ( -5.377 -2.001 -0.480) 5.757 1.750 ( 5.377 -2.001 -0.480) 5.757 1.933 ( -3.796 -10.893 -0.447) 11.544 1.933 ( 3.796 -10.893 -0.447) 11.544 2.007 ( -3.146 -0.125 0.872) 3.267 2.007 ( 3.146 -0.125 0.872) 3.267 2.065 ( -6.786 -3.070 0.299) 7.454 2.065 ( 6.786 -3.070 0.299) 7.454 2.389 ( -0.781 0.197 3.790) 3.875 2.389 ( 0.781 0.197 3.790) 3.875 2.679 ( -11.228 7.481 -3.043) 13.830 2.679 ( 11.228 7.481 -3.043) 13.830 3.096 ( -5.879 5.253 -0.303) 7.890 3.096 ( 5.879 5.253 -0.303) 7.890 3.585 ( -5.848 1.066 0.679) 5.983 3.585 ( 5.848 1.066 0.679) 5.983 3.943 ( -0.184 -1.017 0.089) 1.038 3.943 ( 0.184 -1.017 0.089) 1.038 4.249 ( -0.365 -2.313 -0.336) 2.365 4.249 ( 0.365 -2.313 -0.336) 2.365 4.531 ( -1.806 -7.215 -0.504) 7.454 4.531 ( 1.806 -7.215 -0.504) 7.454 4.912 ( -2.045 7.049 0.019) 7.339 4.912 ( 2.045 7.049 0.019) 7.339 5.656 ( -0.669 -4.229 0.279) 4.291 5.656 ( 0.669 -4.229 0.279) 4.291 6.003 ( -5.675 4.526 0.372) 7.269 6.003 ( 5.675 4.526 0.372) 7.269 6.414 ( -2.234 -1.075 1.268) 2.784 6.414 ( 2.234 -1.075 1.268) 2.784 6.552 ( -9.754 3.516 -1.739) 10.514 6.552 ( 9.754 3.516 -1.739) 10.514 6.733 ( -0.071 3.791 -0.066) 3.792 6.733 ( 0.071 3.791 -0.066) 3.792 8.031 ( -6.153 2.194 0.698) 6.570 8.031 ( 6.153 2.194 0.698) 6.570 8.657 ( -1.149 -7.336 0.487) 7.441 8.657 ( 1.149 -7.336 0.487) 7.441 9.029 ( -2.700 -0.748 0.034) 2.802 9.029 ( 2.700 -0.748 0.034) 2.802 9.411 ( -9.790 4.142 -1.150) 10.692 9.411 ( 9.790 4.142 -1.150) 10.692 10.130 ( -7.636 -1.731 -2.288) 8.157 10.130 ( 7.636 -1.731 -2.288) 8.157 10.777 ( -8.837 -5.708 2.580) 10.832 10.777 ( 8.837 -5.708 2.580) 10.832 ======================= Grid point 182 (40/45) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 6.834 6.834 4.374) 10.609 0.967 ( 8.726 8.726 1.169) 12.396 1.036 ( 5.644 5.644 -2.530) 8.373 1.131 ( 5.847 5.847 -6.033) 10.235 1.387 ( 3.824 3.824 -2.071) 5.791 1.546 ( 1.144 1.144 -1.509) 2.213 1.638 ( -0.313 -0.313 0.278) 0.522 1.709 ( -1.524 -1.524 -0.295) 2.176 1.723 ( 0.045 0.045 0.566) 0.570 1.793 ( -0.461 -0.461 0.228) 0.691 1.857 ( 1.861 1.861 5.493) 6.091 1.924 ( -3.907 -3.907 0.055) 5.526 1.938 ( -1.798 -1.798 -1.763) 3.094 2.024 ( -2.742 -2.742 -0.391) 3.897 2.139 ( -5.495 -5.495 1.200) 7.863 2.233 ( -4.742 -4.742 -0.202) 6.709 2.272 ( 3.379 3.379 2.900) 5.590 2.402 ( -1.362 -1.362 1.306) 2.326 2.414 ( 5.475 5.475 -3.252) 8.398 3.048 ( 12.285 12.285 -0.073) 17.374 3.099 ( -3.563 -3.563 -1.435) 5.239 3.263 ( 3.321 3.321 -0.742) 4.754 3.388 ( 7.233 7.233 1.301) 10.311 3.546 ( -4.518 -4.518 -0.526) 6.411 3.703 ( 7.937 7.937 0.348) 11.230 3.827 ( -3.171 -3.171 1.328) 4.677 4.126 ( 9.080 9.080 0.241) 12.843 4.214 ( 5.477 5.477 -0.552) 7.766 4.219 ( -7.791 -7.791 -2.171) 11.229 4.518 ( 2.809 2.809 0.198) 3.977 5.080 ( 2.357 2.357 -0.363) 3.353 5.287 ( 2.831 2.831 0.366) 4.020 5.408 ( -0.129 -0.129 2.449) 2.455 5.516 ( -1.862 -1.862 -3.609) 4.467 5.852 ( -0.998 -0.998 0.759) 1.603 6.285 ( -1.808 -1.808 0.874) 2.702 6.385 ( 4.689 4.689 -2.867) 7.224 6.556 ( -7.001 -7.001 0.156) 9.903 6.626 ( -5.454 -5.454 -1.033) 7.782 6.694 ( 2.624 2.624 -0.243) 3.719 6.786 ( -1.374 -1.374 -0.214) 1.954 7.301 ( -14.240 -14.240 5.148) 20.786 7.815 ( 8.081 8.081 -0.189) 11.430 7.967 ( 0.937 0.937 0.006) 1.325 8.552 ( -1.801 -1.801 0.228) 2.558 8.679 ( -2.185 -2.185 1.726) 3.539 8.895 ( 1.482 1.482 -0.130) 2.101 9.047 ( -0.773 -0.773 0.032) 1.094 9.252 ( 5.564 5.564 -0.799) 7.909 9.778 ( -2.846 -2.846 -2.464) 4.720 9.876 ( 2.673 2.673 -1.240) 3.978 10.323 ( -6.519 -6.519 -2.288) 9.499 10.483 ( 0.064 0.064 1.414) 1.417 10.982 ( -8.426 -8.426 2.187) 12.115 ======================= Grid point 183 (41/45) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 2.683 7.321 0.800) 7.838 1.107 ( 3.687 5.750 0.635) 6.859 1.213 ( 12.864 5.039 -0.883) 13.844 1.318 ( 10.055 0.977 -1.925) 10.284 1.480 ( 5.635 4.153 -1.212) 7.104 1.589 ( 2.294 -0.192 -1.532) 2.766 1.653 ( 1.287 -1.951 0.247) 2.350 1.674 ( -4.120 -3.214 0.743) 5.278 1.686 ( -0.829 -2.430 -0.576) 2.631 1.783 ( -3.693 -5.669 0.681) 6.800 1.822 ( -5.522 -3.239 -0.096) 6.402 1.837 ( -2.102 -6.752 0.441) 7.085 1.858 ( -4.904 -1.073 0.256) 5.027 1.966 ( -6.149 -2.968 1.408) 6.972 2.060 ( 2.680 3.828 -0.664) 4.720 2.145 ( -3.017 -4.461 0.391) 5.400 2.335 ( 1.922 -1.479 3.881) 4.576 2.398 ( 0.001 -0.339 5.383) 5.393 2.555 ( 8.073 4.094 -6.735) 11.282 2.957 ( -8.932 -2.782 -2.549) 9.696 3.235 ( 5.081 14.168 -0.222) 15.053 3.288 ( -0.500 7.977 -0.596) 8.015 3.529 ( 6.349 3.769 2.040) 7.660 3.576 ( 5.173 -4.632 -1.068) 7.026 3.776 ( -1.397 -2.512 1.215) 3.121 3.892 ( 7.359 2.240 0.227) 7.696 4.061 ( -4.065 -12.715 -1.275) 13.409 4.307 ( 6.137 8.880 0.162) 10.796 4.369 ( 7.824 3.534 -0.540) 8.602 4.487 ( -4.459 -4.514 -0.472) 6.363 5.063 ( -2.826 5.966 -0.189) 6.604 5.182 ( -8.194 7.384 0.940) 11.071 5.483 ( 3.878 -8.000 1.950) 9.102 5.525 ( 1.530 -7.642 -2.060) 8.062 5.947 ( 8.794 6.921 0.582) 11.206 6.209 ( -3.940 2.606 0.486) 4.749 6.399 ( -6.785 -5.733 -0.470) 8.895 6.474 ( -8.302 -2.267 -0.334) 8.612 6.497 ( 6.644 6.128 -2.130) 9.286 6.769 ( 0.426 1.554 1.058) 1.928 6.802 ( 3.838 3.056 -0.732) 4.960 6.994 ( -13.193 4.844 1.477) 14.131 7.974 ( 6.583 5.228 0.088) 8.407 8.031 ( 3.519 -4.049 0.244) 5.370 8.508 ( -1.965 -5.677 0.523) 6.030 8.587 ( -5.389 -4.374 1.198) 7.044 8.956 ( 3.416 0.977 -0.107) 3.555 9.037 ( -0.485 -1.345 -0.158) 1.439 9.367 ( 5.469 5.203 -0.739) 7.585 9.638 ( -7.727 -1.400 -1.065) 7.925 9.980 ( 4.982 0.907 -1.996) 5.443 10.189 ( -5.996 -5.470 -1.734) 8.299 10.520 ( 3.566 -3.979 1.439) 5.533 10.797 ( -8.872 -9.121 1.545) 12.817 ======================= Grid point 184 (42/45) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -1.599 6.058 0.718) 6.306 1.121 ( 1.599 6.058 0.718) 6.306 1.457 ( -4.292 3.556 -0.604) 5.607 1.457 ( 4.292 3.556 -0.604) 5.607 1.561 ( -4.377 0.065 -0.166) 4.380 1.561 ( 4.377 0.065 -0.166) 4.380 1.641 ( -3.432 -1.421 0.667) 3.774 1.641 ( 3.432 -1.421 0.667) 3.774 1.701 ( -1.150 -4.349 -0.724) 4.556 1.701 ( 1.150 -4.349 -0.724) 4.556 1.722 ( -1.396 -3.849 -1.660) 4.419 1.722 ( 1.396 -3.849 -1.660) 4.419 1.888 ( -3.632 -6.758 0.414) 7.683 1.888 ( 3.632 -6.758 0.414) 7.683 2.105 ( -1.580 1.716 1.274) 2.658 2.105 ( 1.580 1.716 1.274) 2.658 2.372 ( -1.913 -1.827 4.189) 4.954 2.372 ( 1.913 -1.827 4.189) 4.954 2.752 ( -10.198 -0.364 -4.555) 11.175 2.752 ( 10.198 -0.364 -4.555) 11.175 3.282 ( -0.435 11.262 -0.323) 11.275 3.282 ( 0.435 11.262 -0.323) 11.275 3.627 ( -2.050 2.446 0.901) 3.316 3.627 ( 2.050 2.446 0.901) 3.316 3.823 ( -6.537 -8.335 -0.032) 10.593 3.823 ( 6.537 -8.335 -0.032) 10.593 4.220 ( -11.423 -2.849 -0.426) 11.781 4.220 ( 11.423 -2.849 -0.426) 11.781 4.471 ( -0.498 3.131 -0.209) 3.177 4.471 ( 0.498 3.131 -0.209) 3.177 5.046 ( -3.050 5.575 0.366) 6.365 5.046 ( 3.050 5.575 0.366) 6.365 5.536 ( -0.960 -6.672 0.186) 6.743 5.536 ( 0.960 -6.672 0.186) 6.743 6.125 ( -5.986 6.390 0.203) 8.758 6.125 ( 5.986 6.390 0.203) 8.758 6.333 ( -2.502 -5.017 -0.157) 5.608 6.333 ( 2.502 -5.017 -0.157) 5.608 6.671 ( -9.277 4.894 -0.530) 10.502 6.671 ( 9.277 4.894 -0.530) 10.502 6.852 ( -1.353 8.137 0.057) 8.249 6.852 ( 1.353 8.137 0.057) 8.249 8.063 ( -1.305 0.010 0.233) 1.326 8.063 ( 1.305 0.010 0.233) 1.326 8.501 ( -2.003 -6.435 0.754) 6.781 8.501 ( 2.003 -6.435 0.754) 6.781 9.014 ( -1.924 -0.627 -0.164) 2.030 9.014 ( 1.924 -0.627 -0.164) 2.030 9.488 ( -6.424 2.917 -0.961) 7.120 9.488 ( 6.424 2.917 -0.961) 7.120 10.078 ( -4.737 -3.181 -1.393) 5.874 10.078 ( 4.737 -3.181 -1.393) 5.874 10.630 ( -6.826 -7.566 1.216) 10.262 10.630 ( 6.826 -7.566 1.216) 10.262 ======================= Grid point 192 (43/45) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 3.936 3.936 2.703) 6.188 1.277 ( 5.880 5.880 -1.473) 8.445 1.302 ( 4.563 4.563 0.192) 6.455 1.354 ( 4.565 4.565 -1.101) 6.550 1.572 ( 3.179 3.179 1.555) 4.758 1.597 ( -1.416 -1.416 -0.088) 2.004 1.602 ( 1.076 1.076 -1.209) 1.943 1.633 ( -0.088 -0.088 1.227) 1.234 1.637 ( -5.759 -5.759 -2.436) 8.501 1.667 ( -0.143 -0.143 -1.432) 1.446 1.754 ( -2.430 -2.430 0.605) 3.490 1.763 ( -2.276 -2.276 -0.233) 3.228 1.811 ( -3.529 -3.529 -0.567) 5.023 1.951 ( -3.421 -3.421 2.754) 5.567 2.009 ( -2.887 -2.887 -0.547) 4.119 2.116 ( 0.822 0.822 1.545) 1.934 2.326 ( 0.331 0.331 2.364) 2.410 2.372 ( -1.975 -1.975 5.137) 5.848 2.624 ( 2.881 2.881 -7.273) 8.337 2.832 ( -7.420 -7.420 -3.082) 10.937 3.462 ( 0.129 0.129 -0.169) 0.249 3.470 ( 5.723 5.723 -0.032) 8.093 3.489 ( 7.078 7.078 -0.626) 10.030 3.646 ( 4.229 4.229 1.222) 6.105 3.760 ( -0.060 -0.060 1.243) 1.246 3.808 ( -8.117 -8.117 -0.591) 11.494 3.956 ( 3.936 3.936 0.081) 5.568 4.329 ( -9.097 -9.097 -0.726) 12.885 4.504 ( 7.949 7.949 -0.063) 11.242 4.509 ( 8.196 8.196 -0.057) 11.591 5.135 ( -0.079 -0.079 0.130) 0.171 5.232 ( -5.458 -5.458 2.008) 7.975 5.377 ( 1.084 1.084 0.014) 1.534 5.416 ( -1.640 -1.640 -1.485) 2.754 6.123 ( 9.397 9.397 0.440) 13.296 6.188 ( -2.718 -2.718 0.951) 3.960 6.263 ( -6.227 -6.227 -1.436) 8.923 6.449 ( -2.582 -2.582 0.342) 3.668 6.599 ( 4.476 4.476 -1.592) 6.527 6.782 ( -1.190 -1.190 0.496) 1.755 6.914 ( 7.389 7.389 -0.077) 10.450 7.072 ( 1.773 1.773 0.501) 2.556 7.979 ( -0.090 -0.090 0.232) 0.265 8.050 ( 1.197 1.197 -0.116) 1.697 8.413 ( -2.726 -2.726 -0.084) 3.856 8.493 ( -4.605 -4.605 0.322) 6.520 8.982 ( 1.323 1.323 -0.167) 1.878 9.015 ( -0.651 -0.651 -0.355) 0.986 9.462 ( 3.926 3.926 -0.294) 5.560 9.592 ( -2.726 -2.726 -0.715) 3.920 9.991 ( 0.278 0.278 -0.070) 0.399 10.077 ( -4.701 -4.701 -0.280) 6.654 10.466 ( -0.841 -0.841 -0.213) 1.208 10.614 ( -7.719 -7.719 -0.303) 10.920 ======================= Grid point 193 (44/45) ======================= q-point: (-0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -2.703 5.048 1.380) 5.890 1.256 ( 2.703 5.048 1.380) 5.890 1.442 ( -2.175 -4.176 0.138) 4.710 1.442 ( 2.175 -4.176 0.138) 4.710 1.534 ( -2.647 2.205 -1.898) 3.934 1.534 ( 2.647 2.205 -1.899) 3.934 1.628 ( -0.982 -0.377 0.154) 1.063 1.628 ( 0.982 -0.377 0.154) 1.063 1.684 ( -2.363 -0.429 -0.686) 2.497 1.684 ( 2.363 -0.429 -0.686) 2.497 1.750 ( -6.951 3.288 0.405) 7.700 1.750 ( 6.951 3.288 0.405) 7.700 1.768 ( -3.879 -2.183 0.303) 4.461 1.768 ( 3.879 -2.183 0.303) 4.461 2.078 ( -4.079 -4.512 1.739) 6.326 2.078 ( 4.079 -4.512 1.739) 6.326 2.338 ( -0.968 -0.752 2.660) 2.929 2.338 ( 0.968 -0.752 2.660) 2.929 2.698 ( -4.831 -3.795 -4.793) 7.792 2.698 ( 4.831 -3.795 -4.793) 7.792 3.473 ( -2.199 3.602 -0.376) 4.236 3.473 ( 2.199 3.602 -0.376) 4.236 3.645 ( -5.663 2.211 0.315) 6.088 3.645 ( 5.663 2.211 0.315) 6.088 3.747 ( -1.318 1.193 0.780) 1.941 3.747 ( 1.318 1.193 0.780) 1.941 4.117 ( -10.305 -5.767 -0.358) 11.815 4.117 ( 10.305 -5.767 -0.358) 11.815 4.612 ( -0.337 8.018 0.004) 8.025 4.612 ( 0.337 8.018 0.004) 8.025 5.121 ( -1.859 0.695 0.728) 2.114 5.121 ( 1.859 0.695 0.728) 2.114 5.414 ( -0.591 -3.872 -0.543) 3.954 5.414 ( 0.591 -3.872 -0.543) 3.954 6.167 ( -1.655 -3.524 -0.165) 3.897 6.167 ( 1.655 -3.524 -0.165) 3.897 6.323 ( -8.539 5.329 0.324) 10.071 6.323 ( 8.539 5.329 0.324) 10.071 6.710 ( -5.247 -0.595 -0.381) 5.294 6.710 ( 5.247 -0.595 -0.381) 5.294 7.047 ( -4.203 8.849 0.022) 9.796 7.047 ( 4.203 8.849 0.022) 9.796 8.021 ( -3.041 -3.332 0.190) 4.515 8.021 ( 3.041 -3.332 0.190) 4.515 8.413 ( -2.459 -2.237 -0.451) 3.355 8.413 ( 2.459 -2.237 -0.451) 3.355 9.004 ( -0.689 -0.328 -0.383) 0.853 9.004 ( 0.689 -0.328 -0.383) 0.853 9.532 ( -2.978 1.420 -0.331) 3.316 9.532 ( 2.978 1.420 -0.331) 3.316 10.008 ( -1.852 -3.087 1.008) 3.738 10.008 ( 1.852 -3.087 1.008) 3.738 10.494 ( -3.586 -4.855 -1.330) 6.180 10.494 ( 3.586 -4.855 -1.330) 6.180 ======================= Grid point 206 (45/45) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 0.000 0.000 1.452) 1.452 1.282 ( 0.000 0.000 1.452) 1.452 1.435 ( 0.000 0.000 -1.257) 1.257 1.435 ( 0.000 0.000 -1.257) 1.257 1.560 ( -0.000 -0.000 -1.534) 1.534 1.560 ( 0.000 0.000 -1.534) 1.534 1.626 ( 0.000 0.000 1.970) 1.970 1.626 ( 0.000 0.000 1.970) 1.970 1.689 ( -0.000 -0.000 -1.798) 1.798 1.689 ( 0.000 0.000 -1.798) 1.798 1.691 ( -0.000 -0.000 0.103) 0.103 1.691 ( 0.000 0.000 0.103) 0.103 1.873 ( 0.000 0.000 3.801) 3.801 1.873 ( 0.000 0.000 3.801) 3.801 1.974 ( 0.000 0.000 -0.832) 0.832 1.974 ( 0.000 0.000 -0.832) 0.832 2.335 ( 0.000 0.000 1.979) 1.979 2.335 ( 0.000 0.000 1.979) 1.979 2.647 ( 0.000 0.000 -4.350) 4.350 2.647 ( 0.000 0.000 -4.350) 4.350 3.473 ( 0.000 0.000 -0.663) 0.663 3.473 ( 0.000 0.000 -0.663) 0.663 3.736 ( 0.000 0.000 1.742) 1.742 3.736 ( 0.000 0.000 1.742) 1.742 3.753 ( -0.000 -0.000 -0.356) 0.356 3.753 ( 0.000 0.000 -0.356) 0.356 4.037 ( 0.000 0.000 -0.329) 0.329 4.037 ( 0.000 0.000 -0.329) 0.329 4.718 ( 0.000 0.000 0.052) 0.052 4.718 ( 0.000 0.000 0.052) 0.052 5.101 ( 0.000 0.000 0.873) 0.873 5.101 ( 0.000 0.000 0.873) 0.873 5.384 ( 0.000 0.000 -0.991) 0.991 5.384 ( 0.000 0.000 -0.991) 0.991 6.116 ( 0.000 0.000 -0.071) 0.071 6.116 ( 0.000 0.000 -0.071) 0.071 6.402 ( 0.000 0.000 0.608) 0.608 6.402 ( 0.000 0.000 0.608) 0.608 6.689 ( -0.000 -0.000 -0.443) 0.443 6.689 ( 0.000 0.000 -0.443) 0.443 7.152 ( 0.000 0.000 -0.046) 0.046 7.152 ( 0.000 0.000 -0.046) 0.046 7.975 ( 0.000 0.000 0.217) 0.217 7.975 ( 0.000 0.000 0.217) 0.217 8.391 ( 0.000 0.000 -1.254) 1.254 8.391 ( 0.000 0.000 -1.254) 1.254 9.001 ( 0.000 0.000 -0.525) 0.525 9.001 ( 0.000 0.000 -0.525) 0.525 9.548 ( 0.000 0.000 -0.027) 0.027 9.548 ( 0.000 0.000 -0.027) 0.027 9.972 ( -0.000 -0.000 2.624) 2.624 9.972 ( 0.000 0.000 2.624) 2.624 10.442 ( 0.000 0.000 -2.834) 2.834 10.442 ( 0.000 0.000 -2.834) 2.834 =================== 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 3/17280 10.0 84.953 84.953 29.328 -0.000 -0.000 0.000 3/17280 20.0 22.056 22.056 6.738 -0.000 -0.000 0.000 3/17280 30.0 11.941 11.941 3.611 -0.000 -0.000 0.000 3/17280 40.0 7.958 7.958 2.436 -0.000 -0.000 0.000 3/17280 50.0 5.908 5.908 1.822 -0.000 -0.000 0.000 3/17280 60.0 4.686 4.686 1.450 -0.000 -0.000 0.000 3/17280 70.0 3.881 3.881 1.202 -0.000 -0.000 0.000 3/17280 80.0 3.314 3.314 1.027 -0.000 -0.000 0.000 3/17280 90.0 2.894 2.894 0.896 -0.000 -0.000 0.000 3/17280 100.0 2.570 2.570 0.796 -0.000 -0.000 0.000 3/17280 110.0 2.312 2.312 0.716 -0.000 -0.000 0.000 3/17280 120.0 2.102 2.102 0.651 -0.000 -0.000 0.000 3/17280 130.0 1.928 1.928 0.597 -0.000 -0.000 0.000 3/17280 140.0 1.782 1.782 0.551 -0.000 -0.000 0.000 3/17280 150.0 1.656 1.656 0.512 -0.000 -0.000 0.000 3/17280 160.0 1.547 1.547 0.479 -0.000 -0.000 0.000 3/17280 170.0 1.452 1.452 0.449 -0.000 -0.000 0.000 3/17280 180.0 1.368 1.368 0.423 -0.000 -0.000 0.000 3/17280 190.0 1.294 1.294 0.400 -0.000 -0.000 0.000 3/17280 200.0 1.227 1.227 0.380 -0.000 -0.000 0.000 3/17280 210.0 1.167 1.167 0.361 -0.000 -0.000 0.000 3/17280 220.0 1.113 1.113 0.344 -0.000 -0.000 0.000 3/17280 230.0 1.063 1.063 0.329 -0.000 -0.000 0.000 3/17280 240.0 1.018 1.018 0.315 -0.000 -0.000 0.000 3/17280 250.0 0.976 0.976 0.302 -0.000 -0.000 0.000 3/17280 260.0 0.938 0.938 0.290 -0.000 -0.000 0.000 3/17280 270.0 0.903 0.903 0.279 -0.000 -0.000 0.000 3/17280 280.0 0.870 0.870 0.269 -0.000 -0.000 0.000 3/17280 290.0 0.840 0.840 0.260 -0.000 -0.000 0.000 3/17280 300.0 0.811 0.811 0.251 -0.000 -0.000 0.000 3/17280 310.0 0.785 0.785 0.243 -0.000 -0.000 0.000 3/17280 320.0 0.760 0.760 0.235 -0.000 -0.000 0.000 3/17280 330.0 0.737 0.737 0.228 -0.000 -0.000 0.000 3/17280 340.0 0.715 0.715 0.221 -0.000 -0.000 0.000 3/17280 350.0 0.694 0.694 0.215 -0.000 -0.000 0.000 3/17280 360.0 0.675 0.675 0.209 -0.000 -0.000 0.000 3/17280 370.0 0.656 0.656 0.203 -0.000 -0.000 0.000 3/17280 380.0 0.639 0.639 0.198 -0.000 -0.000 0.000 3/17280 390.0 0.622 0.622 0.192 -0.000 -0.000 0.000 3/17280 400.0 0.607 0.607 0.188 -0.000 -0.000 0.000 3/17280 410.0 0.592 0.592 0.183 -0.000 -0.000 0.000 3/17280 420.0 0.578 0.578 0.179 -0.000 -0.000 0.000 3/17280 430.0 0.564 0.564 0.174 -0.000 -0.000 0.000 3/17280 440.0 0.551 0.551 0.170 -0.000 -0.000 0.000 3/17280 450.0 0.539 0.539 0.167 -0.000 -0.000 0.000 3/17280 460.0 0.527 0.527 0.163 -0.000 -0.000 0.000 3/17280 470.0 0.516 0.516 0.160 -0.000 -0.000 0.000 3/17280 480.0 0.505 0.505 0.156 -0.000 -0.000 0.000 3/17280 490.0 0.495 0.495 0.153 -0.000 -0.000 0.000 3/17280 500.0 0.485 0.485 0.150 -0.000 -0.000 0.000 3/17280 510.0 0.475 0.475 0.147 -0.000 -0.000 0.000 3/17280 520.0 0.466 0.466 0.144 -0.000 -0.000 0.000 3/17280 530.0 0.457 0.457 0.141 -0.000 -0.000 0.000 3/17280 540.0 0.449 0.449 0.139 -0.000 -0.000 0.000 3/17280 550.0 0.441 0.441 0.136 -0.000 -0.000 0.000 3/17280 560.0 0.433 0.433 0.134 -0.000 -0.000 0.000 3/17280 570.0 0.425 0.425 0.131 -0.000 -0.000 0.000 3/17280 580.0 0.418 0.418 0.129 -0.000 -0.000 0.000 3/17280 590.0 0.411 0.411 0.127 -0.000 -0.000 0.000 3/17280 600.0 0.404 0.404 0.125 -0.000 -0.000 0.000 3/17280 610.0 0.397 0.397 0.123 -0.000 -0.000 0.000 3/17280 620.0 0.391 0.391 0.121 -0.000 -0.000 0.000 3/17280 630.0 0.384 0.384 0.119 -0.000 -0.000 0.000 3/17280 640.0 0.378 0.378 0.117 -0.000 -0.000 0.000 3/17280 650.0 0.373 0.373 0.115 -0.000 -0.000 0.000 3/17280 660.0 0.367 0.367 0.113 -0.000 -0.000 0.000 3/17280 670.0 0.361 0.361 0.112 -0.000 -0.000 0.000 3/17280 680.0 0.356 0.356 0.110 -0.000 -0.000 0.000 3/17280 690.0 0.351 0.351 0.109 -0.000 -0.000 0.000 3/17280 700.0 0.346 0.346 0.107 -0.000 -0.000 0.000 3/17280 710.0 0.341 0.341 0.105 -0.000 -0.000 0.000 3/17280 720.0 0.336 0.336 0.104 -0.000 -0.000 0.000 3/17280 730.0 0.332 0.332 0.103 -0.000 -0.000 0.000 3/17280 740.0 0.327 0.327 0.101 -0.000 -0.000 0.000 3/17280 750.0 0.323 0.323 0.100 -0.000 -0.000 0.000 3/17280 760.0 0.319 0.319 0.098 -0.000 -0.000 0.000 3/17280 770.0 0.314 0.314 0.097 -0.000 -0.000 0.000 3/17280 780.0 0.310 0.310 0.096 -0.000 -0.000 0.000 3/17280 790.0 0.306 0.306 0.095 -0.000 -0.000 0.000 3/17280 800.0 0.303 0.303 0.094 -0.000 -0.000 0.000 3/17280 810.0 0.299 0.299 0.092 -0.000 -0.000 0.000 3/17280 820.0 0.295 0.295 0.091 -0.000 -0.000 0.000 3/17280 830.0 0.292 0.292 0.090 -0.000 -0.000 0.000 3/17280 840.0 0.288 0.288 0.089 -0.000 -0.000 0.000 3/17280 850.0 0.285 0.285 0.088 -0.000 -0.000 0.000 3/17280 860.0 0.281 0.281 0.087 -0.000 -0.000 0.000 3/17280 870.0 0.278 0.278 0.086 -0.000 -0.000 0.000 3/17280 880.0 0.275 0.275 0.085 -0.000 -0.000 0.000 3/17280 890.0 0.272 0.272 0.084 -0.000 -0.000 0.000 3/17280 900.0 0.269 0.269 0.083 -0.000 -0.000 0.000 3/17280 910.0 0.266 0.266 0.082 -0.000 -0.000 0.000 3/17280 920.0 0.263 0.263 0.081 -0.000 -0.000 0.000 3/17280 930.0 0.260 0.260 0.080 -0.000 -0.000 0.000 3/17280 940.0 0.257 0.257 0.080 -0.000 -0.000 0.000 3/17280 950.0 0.255 0.255 0.079 -0.000 -0.000 0.000 3/17280 960.0 0.252 0.252 0.078 -0.000 -0.000 0.000 3/17280 970.0 0.249 0.249 0.077 -0.000 -0.000 0.000 3/17280 980.0 0.247 0.247 0.076 -0.000 -0.000 0.000 3/17280 990.0 0.244 0.244 0.076 -0.000 -0.000 0.000 3/17280 1000.0 0.242 0.242 0.075 -0.000 -0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:00:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|