----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:11:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.190147970914941 0.000000000000000 0.000000000000000 b 0.000000000000000 8.244140690000000 0.000000000000000 c -0.004959726880987 0.000000000000000 12.981359011306854 Atomic positions (fractional): *1 K 0.49212567320356 0.05074217630990 0.82908292875958 39.098 2 K 0.50787432679644 0.55074217630990 0.67091707124042 39.098 3 K 0.50787432679644 0.94925782369010 0.17091707124042 39.098 4 K 0.49212567320356 0.44925782369010 0.32908292875958 39.098 *5 Br 0.23265795961492 0.80981939843963 0.72023812632254 79.904 *6 Br 0.22560237072892 0.15842175375112 0.31399804601188 79.904 7 Br 0.77439762927109 0.65842175375112 0.18600195398812 79.904 8 Br 0.77439762927109 0.84157824624888 0.68600195398812 79.904 9 Br 0.22560237072892 0.34157824624888 0.81399804601188 79.904 10 Br 0.76734204038508 0.19018060156037 0.27976187367746 79.904 11 Br 0.23265795961492 0.69018060156037 0.22023812632254 79.904 *12 Br 0.77783732110972 0.04052214467770 0.00224940518777 79.904 *13 Br 0.04325539684067 0.16523256335338 0.59958903176429 79.904 14 Br 0.95674460315933 0.66523256335338 0.90041096823571 79.904 15 Br 0.95674460315933 0.83476743664662 0.40041096823571 79.904 16 Br 0.04325539684067 0.33476743664662 0.09958903176429 79.904 17 Br 0.22216267889028 0.95947785532230 0.99775059481223 79.904 18 Br 0.22216267889028 0.54052214467770 0.49775059481223 79.904 *19 Br 0.45841332534851 0.32193537689501 0.08376084428754 79.904 20 Br 0.77783732110972 0.45947785532230 0.50224940518777 79.904 21 Br 0.45841332534851 0.17806462310499 0.58376084428754 79.904 22 Br 0.54158667465149 0.67806462310499 0.91623915571246 79.904 23 Br 0.54158667465149 0.82193537689501 0.41623915571246 79.904 24 Br 0.76734204038508 0.30981939843964 0.77976187367746 79.904 *25 Pb 0.99208630829784 0.01321508964435 0.82221518889847 207.200 *26 Pb 0.74733240051893 0.07150827584341 0.50598110553517 207.200 27 Pb 0.25266759948107 0.57150827584341 0.99401889446483 207.200 28 Pb 0.25266759948107 0.92849172415659 0.49401889446483 207.200 29 Pb 0.74733240051893 0.42849172415659 0.00598110553517 207.200 30 Pb 0.99208630829784 0.48678491035566 0.32221518889847 207.200 31 Pb 0.00791369170216 0.98678491035565 0.17778481110153 207.200 32 Pb 0.00791369170216 0.51321508964435 0.67778481110153 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.190147970914941 0.000000000000000 0.000000000000000 b 0.000000000000000 8.244140690000000 0.000000000000000 c -0.004959726880987 0.000000000000000 12.981359011306854 Atomic positions (fractional): *1 K 0.49212567320356 0.05074217630990 0.82908292875958 39.098 > 1 2 K 0.50787432679644 0.55074217630990 0.67091707124042 39.098 > 2 3 K 0.50787432679644 0.94925782369010 0.17091707124042 39.098 > 3 4 K 0.49212567320356 0.44925782369010 0.32908292875958 39.098 > 4 *5 Br 0.23265795961492 0.80981939843963 0.72023812632254 79.904 > 5 *6 Br 0.22560237072892 0.15842175375112 0.31399804601188 79.904 > 6 7 Br 0.77439762927109 0.65842175375112 0.18600195398812 79.904 > 7 8 Br 0.77439762927109 0.84157824624888 0.68600195398812 79.904 > 8 9 Br 0.22560237072892 0.34157824624888 0.81399804601188 79.904 > 9 10 Br 0.76734204038508 0.19018060156037 0.27976187367746 79.904 > 10 11 Br 0.23265795961492 0.69018060156037 0.22023812632254 79.904 > 11 *12 Br 0.77783732110972 0.04052214467770 0.00224940518777 79.904 > 12 *13 Br 0.04325539684067 0.16523256335338 0.59958903176429 79.904 > 13 14 Br 0.95674460315933 0.66523256335338 0.90041096823571 79.904 > 14 15 Br 0.95674460315933 0.83476743664662 0.40041096823571 79.904 > 15 16 Br 0.04325539684067 0.33476743664662 0.09958903176429 79.904 > 16 17 Br 0.22216267889028 0.95947785532230 0.99775059481223 79.904 > 17 18 Br 0.22216267889028 0.54052214467770 0.49775059481223 79.904 > 18 *19 Br 0.45841332534851 0.32193537689501 0.08376084428754 79.904 > 19 20 Br 0.77783732110972 0.45947785532230 0.50224940518777 79.904 > 20 21 Br 0.45841332534851 0.17806462310499 0.58376084428754 79.904 > 21 22 Br 0.54158667465149 0.67806462310499 0.91623915571246 79.904 > 22 23 Br 0.54158667465149 0.82193537689501 0.41623915571246 79.904 > 23 24 Br 0.76734204038508 0.30981939843964 0.77976187367746 79.904 > 24 *25 Pb 0.99208630829784 0.01321508964435 0.82221518889847 207.200 > 25 *26 Pb 0.74733240051893 0.07150827584341 0.50598110553517 207.200 > 26 27 Pb 0.25266759948107 0.57150827584341 0.99401889446483 207.200 > 27 28 Pb 0.25266759948107 0.92849172415659 0.49401889446483 207.200 > 28 29 Pb 0.74733240051893 0.42849172415659 0.00598110553517 207.200 > 29 30 Pb 0.99208630829784 0.48678491035566 0.32221518889847 207.200 > 30 31 Pb 0.00791369170216 0.98678491035565 0.17778481110153 207.200 > 31 32 Pb 0.00791369170216 0.51321508964435 0.67778481110153 207.200 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.380295941829882 0.000000000000000 0.000000000000000 b 0.000000000000000 16.488281380000000 0.000000000000000 c -0.004959726880987 0.000000000000000 12.981359011306854 Atomic positions (fractional): *1 K 0.24606283660178 0.02537108815495 0.82908292875958 39.098 > 1 2 K 0.74606283660178 0.02537108815495 0.82908292875958 39.098 > 1 3 K 0.24606283660178 0.52537108815495 0.82908292875958 39.098 > 1 4 K 0.74606283660178 0.52537108815495 0.82908292875958 39.098 > 1 5 K 0.25393716339822 0.27537108815495 0.67091707124042 39.098 > 2 6 K 0.75393716339822 0.27537108815495 0.67091707124042 39.098 > 2 7 K 0.25393716339822 0.77537108815495 0.67091707124042 39.098 > 2 8 K 0.75393716339822 0.77537108815495 0.67091707124042 39.098 > 2 9 K 0.25393716339822 0.47462891184505 0.17091707124042 39.098 > 3 10 K 0.75393716339822 0.47462891184505 0.17091707124042 39.098 > 3 11 K 0.25393716339822 0.97462891184505 0.17091707124042 39.098 > 3 12 K 0.75393716339822 0.97462891184505 0.17091707124042 39.098 > 3 13 K 0.24606283660178 0.22462891184505 0.32908292875958 39.098 > 4 14 K 0.74606283660178 0.22462891184505 0.32908292875958 39.098 > 4 15 K 0.24606283660178 0.72462891184505 0.32908292875958 39.098 > 4 16 K 0.74606283660178 0.72462891184505 0.32908292875958 39.098 > 4 *17 Br 0.11632897980746 0.40490969921982 0.72023812632254 79.904 > 5 18 Br 0.61632897980746 0.40490969921982 0.72023812632254 79.904 > 5 19 Br 0.11632897980746 0.90490969921982 0.72023812632254 79.904 > 5 20 Br 0.61632897980746 0.90490969921982 0.72023812632254 79.904 > 5 *21 Br 0.11280118536446 0.07921087687556 0.31399804601188 79.904 > 6 22 Br 0.61280118536446 0.07921087687556 0.31399804601188 79.904 > 6 23 Br 0.11280118536446 0.57921087687556 0.31399804601188 79.904 > 6 24 Br 0.61280118536446 0.57921087687556 0.31399804601188 79.904 > 6 25 Br 0.38719881463554 0.32921087687556 0.18600195398812 79.904 > 7 26 Br 0.88719881463554 0.32921087687556 0.18600195398812 79.904 > 7 27 Br 0.38719881463554 0.82921087687556 0.18600195398812 79.904 > 7 28 Br 0.88719881463554 0.82921087687556 0.18600195398812 79.904 > 7 29 Br 0.38719881463554 0.42078912312444 0.68600195398812 79.904 > 8 30 Br 0.88719881463554 0.42078912312444 0.68600195398812 79.904 > 8 31 Br 0.38719881463554 0.92078912312444 0.68600195398812 79.904 > 8 32 Br 0.88719881463554 0.92078912312444 0.68600195398812 79.904 > 8 33 Br 0.11280118536446 0.17078912312444 0.81399804601188 79.904 > 9 34 Br 0.61280118536446 0.17078912312444 0.81399804601188 79.904 > 9 35 Br 0.11280118536446 0.67078912312444 0.81399804601188 79.904 > 9 36 Br 0.61280118536446 0.67078912312444 0.81399804601188 79.904 > 9 37 Br 0.38367102019254 0.09509030078018 0.27976187367746 79.904 > 10 38 Br 0.88367102019254 0.09509030078018 0.27976187367746 79.904 > 10 39 Br 0.38367102019254 0.59509030078018 0.27976187367746 79.904 > 10 40 Br 0.88367102019254 0.59509030078018 0.27976187367746 79.904 > 10 41 Br 0.11632897980746 0.34509030078018 0.22023812632254 79.904 > 11 42 Br 0.61632897980746 0.34509030078018 0.22023812632254 79.904 > 11 43 Br 0.11632897980746 0.84509030078018 0.22023812632254 79.904 > 11 44 Br 0.61632897980746 0.84509030078018 0.22023812632254 79.904 > 11 *45 Br 0.38891866055486 0.02026107233885 0.00224940518777 79.904 > 12 46 Br 0.88891866055486 0.02026107233885 0.00224940518777 79.904 > 12 47 Br 0.38891866055486 0.52026107233885 0.00224940518777 79.904 > 12 48 Br 0.88891866055486 0.52026107233885 0.00224940518777 79.904 > 12 *49 Br 0.02162769842033 0.08261628167669 0.59958903176429 79.904 > 13 50 Br 0.52162769842033 0.08261628167669 0.59958903176429 79.904 > 13 51 Br 0.02162769842033 0.58261628167669 0.59958903176429 79.904 > 13 52 Br 0.52162769842033 0.58261628167669 0.59958903176429 79.904 > 13 53 Br 0.47837230157967 0.33261628167669 0.90041096823571 79.904 > 14 54 Br 0.97837230157967 0.33261628167669 0.90041096823571 79.904 > 14 55 Br 0.47837230157967 0.83261628167669 0.90041096823571 79.904 > 14 56 Br 0.97837230157967 0.83261628167669 0.90041096823571 79.904 > 14 57 Br 0.47837230157967 0.41738371832331 0.40041096823571 79.904 > 15 58 Br 0.97837230157967 0.41738371832331 0.40041096823571 79.904 > 15 59 Br 0.47837230157967 0.91738371832331 0.40041096823571 79.904 > 15 60 Br 0.97837230157967 0.91738371832331 0.40041096823571 79.904 > 15 61 Br 0.02162769842033 0.16738371832331 0.09958903176429 79.904 > 16 62 Br 0.52162769842033 0.16738371832331 0.09958903176429 79.904 > 16 63 Br 0.02162769842033 0.66738371832331 0.09958903176429 79.904 > 16 64 Br 0.52162769842033 0.66738371832331 0.09958903176429 79.904 > 16 65 Br 0.11108133944514 0.47973892766115 0.99775059481223 79.904 > 17 66 Br 0.61108133944514 0.47973892766115 0.99775059481223 79.904 > 17 67 Br 0.11108133944514 0.97973892766115 0.99775059481223 79.904 > 17 68 Br 0.61108133944514 0.97973892766115 0.99775059481223 79.904 > 17 69 Br 0.11108133944514 0.27026107233885 0.49775059481223 79.904 > 18 70 Br 0.61108133944514 0.27026107233885 0.49775059481223 79.904 > 18 71 Br 0.11108133944514 0.77026107233885 0.49775059481223 79.904 > 18 72 Br 0.61108133944514 0.77026107233885 0.49775059481223 79.904 > 18 *73 Br 0.22920666267425 0.16096768844751 0.08376084428754 79.904 > 19 74 Br 0.72920666267425 0.16096768844751 0.08376084428754 79.904 > 19 75 Br 0.22920666267425 0.66096768844751 0.08376084428754 79.904 > 19 76 Br 0.72920666267425 0.66096768844751 0.08376084428754 79.904 > 19 77 Br 0.38891866055486 0.22973892766115 0.50224940518777 79.904 > 20 78 Br 0.88891866055486 0.22973892766115 0.50224940518777 79.904 > 20 79 Br 0.38891866055486 0.72973892766115 0.50224940518777 79.904 > 20 80 Br 0.88891866055486 0.72973892766115 0.50224940518777 79.904 > 20 81 Br 0.22920666267425 0.08903231155249 0.58376084428754 79.904 > 21 82 Br 0.72920666267425 0.08903231155249 0.58376084428754 79.904 > 21 83 Br 0.22920666267425 0.58903231155249 0.58376084428754 79.904 > 21 84 Br 0.72920666267425 0.58903231155249 0.58376084428754 79.904 > 21 85 Br 0.27079333732575 0.33903231155249 0.91623915571246 79.904 > 22 86 Br 0.77079333732575 0.33903231155249 0.91623915571246 79.904 > 22 87 Br 0.27079333732575 0.83903231155249 0.91623915571246 79.904 > 22 88 Br 0.77079333732575 0.83903231155249 0.91623915571246 79.904 > 22 89 Br 0.27079333732575 0.41096768844751 0.41623915571246 79.904 > 23 90 Br 0.77079333732575 0.41096768844751 0.41623915571246 79.904 > 23 91 Br 0.27079333732575 0.91096768844751 0.41623915571246 79.904 > 23 92 Br 0.77079333732575 0.91096768844751 0.41623915571246 79.904 > 23 93 Br 0.38367102019254 0.15490969921982 0.77976187367746 79.904 > 24 94 Br 0.88367102019254 0.15490969921982 0.77976187367746 79.904 > 24 95 Br 0.38367102019254 0.65490969921982 0.77976187367746 79.904 > 24 96 Br 0.88367102019254 0.65490969921982 0.77976187367746 79.904 > 24 *97 Pb 0.49604315414892 0.00660754482217 0.82221518889847 207.200 > 25 98 Pb 0.99604315414892 0.00660754482217 0.82221518889847 207.200 > 25 99 Pb 0.49604315414892 0.50660754482217 0.82221518889847 207.200 > 25 100 Pb 0.99604315414892 0.50660754482217 0.82221518889847 207.200 > 25 *101 Pb 0.37366620025946 0.03575413792171 0.50598110553517 207.200 > 26 102 Pb 0.87366620025946 0.03575413792171 0.50598110553517 207.200 > 26 103 Pb 0.37366620025946 0.53575413792171 0.50598110553517 207.200 > 26 104 Pb 0.87366620025946 0.53575413792171 0.50598110553517 207.200 > 26 105 Pb 0.12633379974054 0.28575413792171 0.99401889446483 207.200 > 27 106 Pb 0.62633379974054 0.28575413792171 0.99401889446483 207.200 > 27 107 Pb 0.12633379974054 0.78575413792171 0.99401889446483 207.200 > 27 108 Pb 0.62633379974054 0.78575413792171 0.99401889446483 207.200 > 27 109 Pb 0.12633379974054 0.46424586207829 0.49401889446483 207.200 > 28 110 Pb 0.62633379974054 0.46424586207829 0.49401889446483 207.200 > 28 111 Pb 0.12633379974054 0.96424586207829 0.49401889446483 207.200 > 28 112 Pb 0.62633379974054 0.96424586207829 0.49401889446483 207.200 > 28 113 Pb 0.37366620025946 0.21424586207829 0.00598110553517 207.200 > 29 114 Pb 0.87366620025946 0.21424586207829 0.00598110553517 207.200 > 29 115 Pb 0.37366620025946 0.71424586207829 0.00598110553517 207.200 > 29 116 Pb 0.87366620025946 0.71424586207829 0.00598110553517 207.200 > 29 117 Pb 0.49604315414892 0.24339245517783 0.32221518889847 207.200 > 30 118 Pb 0.99604315414892 0.24339245517783 0.32221518889847 207.200 > 30 119 Pb 0.49604315414892 0.74339245517783 0.32221518889847 207.200 > 30 120 Pb 0.99604315414892 0.74339245517783 0.32221518889847 207.200 > 30 121 Pb 0.00395684585108 0.49339245517783 0.17778481110153 207.200 > 31 122 Pb 0.50395684585108 0.49339245517783 0.17778481110153 207.200 > 31 123 Pb 0.00395684585108 0.99339245517783 0.17778481110153 207.200 > 31 124 Pb 0.50395684585108 0.99339245517783 0.17778481110153 207.200 > 31 125 Pb 0.00395684585108 0.25660754482217 0.67778481110153 207.200 > 32 126 Pb 0.50395684585108 0.25660754482217 0.67778481110153 207.200 > 32 127 Pb 0.00395684585108 0.75660754482217 0.67778481110153 207.200 > 32 128 Pb 0.50395684585108 0.75660754482217 0.67778481110153 207.200 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9982922 0.0000000 -0.0148742 0.0000000 5.1730175 0.0000000 -0.0148777 0.0000000 5.2931267 -------------------------- Born effective charges -------------------------- 1 K 1.6573798 0.0699699 -0.0218192 0.0542709 1.2920603 0.0227233 0.0285613 -0.1238424 1.2767421 2 K 1.6573798 -0.0699699 -0.0218192 -0.0542709 1.2920603 -0.0227233 0.0285613 0.1238424 1.2767421 3 K 1.6573798 0.0699699 -0.0218192 0.0542709 1.2920603 0.0227233 0.0285613 -0.1238424 1.2767421 4 K 1.6573798 -0.0699699 -0.0218192 -0.0542709 1.2920603 -0.0227233 0.0285613 0.1238424 1.2767421 5 Br -1.4125227 -0.0040920 0.3182282 -0.0351153 -1.6982816 0.0974403 0.4726297 -0.1178058 -2.0033667 6 Br -1.3075627 -0.0102843 -0.4405863 0.0729767 -1.7496521 0.3129337 -0.6354619 0.2618572 -1.7996916 7 Br -1.3075627 0.0102843 -0.4405863 -0.0729767 -1.7496521 -0.3129337 -0.6354619 -0.2618572 -1.7996916 8 Br -1.3075627 -0.0102843 -0.4405863 0.0729767 -1.7496521 0.3129337 -0.6354619 0.2618572 -1.7996916 9 Br -1.3075627 0.0102843 -0.4405863 -0.0729767 -1.7496521 -0.3129337 -0.6354619 -0.2618572 -1.7996916 10 Br -1.4125227 -0.0040920 0.3182282 -0.0351153 -1.6982816 0.0974403 0.4726297 -0.1178058 -2.0033667 11 Br -1.4125227 0.0040920 0.3182282 0.0351153 -1.6982816 -0.0974403 0.4726297 0.1178058 -2.0033667 12 Br -1.4409732 0.2586835 0.0508802 0.3771985 -1.4859968 -0.0756844 0.0567792 0.1144970 -2.0734508 13 Br -1.6668486 0.2586723 0.0358164 0.1791292 -2.1220873 -0.4408710 0.0324799 -0.5394135 -1.8734828 14 Br -1.6668486 -0.2586723 0.0358164 -0.1791292 -2.1220873 0.4408710 0.0324799 0.5394135 -1.8734828 15 Br -1.6668486 0.2586723 0.0358164 0.1791292 -2.1220873 -0.4408710 0.0324799 -0.5394135 -1.8734828 16 Br -1.6668486 -0.2586723 0.0358164 -0.1791292 -2.1220873 0.4408710 0.0324799 0.5394135 -1.8734828 17 Br -1.4409732 0.2586835 0.0508802 0.3771985 -1.4859968 -0.0756844 0.0567792 0.1144970 -2.0734508 18 Br -1.4409732 -0.2586835 0.0508802 -0.3771985 -1.4859968 0.0756844 0.0567792 -0.1144970 -2.0734508 19 Br -2.4928412 0.3643337 0.0839058 0.1796601 -1.3118683 0.3604497 0.0785920 0.3353325 -1.0254163 20 Br -1.4409732 -0.2586835 0.0508802 -0.3771985 -1.4859968 0.0756844 0.0567792 -0.1144970 -2.0734508 21 Br -2.4928412 -0.3643337 0.0839058 -0.1796601 -1.3118683 -0.3604497 0.0785920 -0.3353325 -1.0254163 22 Br -2.4928412 0.3643337 0.0839058 0.1796601 -1.3118683 0.3604497 0.0785920 0.3353325 -1.0254163 23 Br -2.4928412 -0.3643337 0.0839058 -0.1796601 -1.3118683 -0.3604497 0.0785920 -0.3353325 -1.0254163 24 Br -1.4125227 0.0040920 0.3182282 0.0351153 -1.6982816 -0.0974403 0.4726297 0.1178058 -2.0033667 25 Pb 2.5786689 -0.0884134 0.0008066 -0.4646570 3.7369120 -0.3345841 -0.0598593 -0.0635148 4.0698471 26 Pb 4.0846997 0.2735851 -0.0272317 0.0792599 3.3389138 -0.2281362 0.0262791 -0.1588869 3.4288190 27 Pb 4.0846997 -0.2735851 -0.0272317 -0.0792599 3.3389138 0.2281362 0.0262791 0.1588869 3.4288190 28 Pb 4.0846997 0.2735851 -0.0272317 0.0792599 3.3389138 -0.2281362 0.0262791 -0.1588869 3.4288190 29 Pb 4.0846997 -0.2735851 -0.0272317 -0.0792599 3.3389138 0.2281362 0.0262791 0.1588869 3.4288190 30 Pb 2.5786689 0.0884134 0.0008066 0.4646570 3.7369120 0.3345841 -0.0598593 0.0635148 4.0698471 31 Pb 2.5786689 -0.0884134 0.0008066 -0.4646570 3.7369120 -0.3345841 -0.0598593 -0.0635148 4.0698471 32 Pb 2.5786689 0.0884134 0.0008066 0.4646570 3.7369120 0.3345841 -0.0598593 0.0635148 4.0698471 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 235 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 235 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 259), data: True |-- (250, 235), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 259), data: True |-- (250, 235), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 2.724 Solver_block: 200 / 960 - Time: 1.405 Solver_block: 300 / 960 - Time: 2.297 Solver_block: 400 / 960 - Time: 1.502 Solver_block: 500 / 960 - Time: 1.676 Solver_block: 600 / 960 - Time: 1.505 Solver_block: 700 / 960 - Time: 1.436 Solver_block: 800 / 960 - Time: 1.337 Solver_block: 900 / 960 - Time: 1.385 Solver_block: 960 / 960 - Time: 0.890 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.662 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 235 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 235 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 259), data: True |-- (250, 235), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 259), data: True |-- (250, 235), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:13:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:13:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.190147970914941 0.000000000000000 0.000000000000000 b 0.000000000000000 8.244140690000000 0.000000000000000 c -0.004959726880987 0.000000000000000 12.981359011306854 Atomic positions (fractional): 1 K 0.49212567320356 0.05074217630990 0.82908292875958 39.098 2 K 0.50787432679644 0.55074217630990 0.67091707124042 39.098 3 K 0.50787432679644 0.94925782369010 0.17091707124042 39.098 4 K 0.49212567320356 0.44925782369010 0.32908292875958 39.098 5 Br 0.23265795961492 0.80981939843963 0.72023812632254 79.904 6 Br 0.22560237072892 0.15842175375112 0.31399804601188 79.904 7 Br 0.77439762927109 0.65842175375112 0.18600195398812 79.904 8 Br 0.77439762927109 0.84157824624888 0.68600195398812 79.904 9 Br 0.22560237072892 0.34157824624888 0.81399804601188 79.904 10 Br 0.76734204038508 0.19018060156037 0.27976187367746 79.904 11 Br 0.23265795961492 0.69018060156037 0.22023812632254 79.904 12 Br 0.77783732110972 0.04052214467770 0.00224940518777 79.904 13 Br 0.04325539684067 0.16523256335338 0.59958903176429 79.904 14 Br 0.95674460315933 0.66523256335338 0.90041096823571 79.904 15 Br 0.95674460315933 0.83476743664662 0.40041096823571 79.904 16 Br 0.04325539684067 0.33476743664662 0.09958903176429 79.904 17 Br 0.22216267889028 0.95947785532230 0.99775059481223 79.904 18 Br 0.22216267889028 0.54052214467770 0.49775059481223 79.904 19 Br 0.45841332534851 0.32193537689501 0.08376084428754 79.904 20 Br 0.77783732110972 0.45947785532230 0.50224940518777 79.904 21 Br 0.45841332534851 0.17806462310499 0.58376084428754 79.904 22 Br 0.54158667465149 0.67806462310499 0.91623915571246 79.904 23 Br 0.54158667465149 0.82193537689501 0.41623915571246 79.904 24 Br 0.76734204038508 0.30981939843964 0.77976187367746 79.904 25 Pb 0.99208630829784 0.01321508964435 0.82221518889847 207.200 26 Pb 0.74733240051893 0.07150827584341 0.50598110553517 207.200 27 Pb 0.25266759948107 0.57150827584341 0.99401889446483 207.200 28 Pb 0.25266759948107 0.92849172415659 0.49401889446483 207.200 29 Pb 0.74733240051893 0.42849172415659 0.00598110553517 207.200 30 Pb 0.99208630829784 0.48678491035566 0.32221518889847 207.200 31 Pb 0.00791369170216 0.98678491035565 0.17778481110153 207.200 32 Pb 0.00791369170216 0.51321508964435 0.67778481110153 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.380295941829882 0.000000000000000 0.000000000000000 b 0.000000000000000 16.488281380000000 0.000000000000000 c -0.004959726880987 0.000000000000000 12.981359011306854 Atomic positions (fractional): 1 K 0.24606283660178 0.02537108815495 0.82908292875958 39.098 > 1 2 K 0.74606283660178 0.02537108815495 0.82908292875958 39.098 > 1 3 K 0.24606283660178 0.52537108815495 0.82908292875958 39.098 > 1 4 K 0.74606283660178 0.52537108815495 0.82908292875958 39.098 > 1 5 K 0.25393716339822 0.27537108815495 0.67091707124042 39.098 > 5 6 K 0.75393716339822 0.27537108815495 0.67091707124042 39.098 > 5 7 K 0.25393716339822 0.77537108815495 0.67091707124042 39.098 > 5 8 K 0.75393716339822 0.77537108815495 0.67091707124042 39.098 > 5 9 K 0.25393716339822 0.47462891184505 0.17091707124042 39.098 > 9 10 K 0.75393716339822 0.47462891184505 0.17091707124042 39.098 > 9 11 K 0.25393716339822 0.97462891184505 0.17091707124042 39.098 > 9 12 K 0.75393716339822 0.97462891184505 0.17091707124042 39.098 > 9 13 K 0.24606283660178 0.22462891184505 0.32908292875958 39.098 > 13 14 K 0.74606283660178 0.22462891184505 0.32908292875958 39.098 > 13 15 K 0.24606283660178 0.72462891184505 0.32908292875958 39.098 > 13 16 K 0.74606283660178 0.72462891184505 0.32908292875958 39.098 > 13 17 Br 0.11632897980746 0.40490969921982 0.72023812632254 79.904 > 17 18 Br 0.61632897980746 0.40490969921982 0.72023812632254 79.904 > 17 19 Br 0.11632897980746 0.90490969921982 0.72023812632254 79.904 > 17 20 Br 0.61632897980746 0.90490969921982 0.72023812632254 79.904 > 17 21 Br 0.11280118536446 0.07921087687556 0.31399804601188 79.904 > 21 22 Br 0.61280118536446 0.07921087687556 0.31399804601188 79.904 > 21 23 Br 0.11280118536446 0.57921087687556 0.31399804601188 79.904 > 21 24 Br 0.61280118536446 0.57921087687556 0.31399804601188 79.904 > 21 25 Br 0.38719881463554 0.32921087687556 0.18600195398812 79.904 > 25 26 Br 0.88719881463554 0.32921087687556 0.18600195398812 79.904 > 25 27 Br 0.38719881463554 0.82921087687556 0.18600195398812 79.904 > 25 28 Br 0.88719881463554 0.82921087687556 0.18600195398812 79.904 > 25 29 Br 0.38719881463554 0.42078912312444 0.68600195398812 79.904 > 29 30 Br 0.88719881463554 0.42078912312444 0.68600195398812 79.904 > 29 31 Br 0.38719881463554 0.92078912312444 0.68600195398812 79.904 > 29 32 Br 0.88719881463554 0.92078912312444 0.68600195398812 79.904 > 29 33 Br 0.11280118536446 0.17078912312444 0.81399804601188 79.904 > 33 34 Br 0.61280118536446 0.17078912312444 0.81399804601188 79.904 > 33 35 Br 0.11280118536446 0.67078912312444 0.81399804601188 79.904 > 33 36 Br 0.61280118536446 0.67078912312444 0.81399804601188 79.904 > 33 37 Br 0.38367102019254 0.09509030078018 0.27976187367746 79.904 > 37 38 Br 0.88367102019254 0.09509030078018 0.27976187367746 79.904 > 37 39 Br 0.38367102019254 0.59509030078018 0.27976187367746 79.904 > 37 40 Br 0.88367102019254 0.59509030078018 0.27976187367746 79.904 > 37 41 Br 0.11632897980746 0.34509030078018 0.22023812632254 79.904 > 41 42 Br 0.61632897980746 0.34509030078018 0.22023812632254 79.904 > 41 43 Br 0.11632897980746 0.84509030078018 0.22023812632254 79.904 > 41 44 Br 0.61632897980746 0.84509030078018 0.22023812632254 79.904 > 41 45 Br 0.38891866055486 0.02026107233885 0.00224940518777 79.904 > 45 46 Br 0.88891866055486 0.02026107233885 0.00224940518777 79.904 > 45 47 Br 0.38891866055486 0.52026107233885 0.00224940518777 79.904 > 45 48 Br 0.88891866055486 0.52026107233885 0.00224940518777 79.904 > 45 49 Br 0.02162769842033 0.08261628167669 0.59958903176429 79.904 > 49 50 Br 0.52162769842033 0.08261628167669 0.59958903176429 79.904 > 49 51 Br 0.02162769842033 0.58261628167669 0.59958903176429 79.904 > 49 52 Br 0.52162769842033 0.58261628167669 0.59958903176429 79.904 > 49 53 Br 0.47837230157967 0.33261628167669 0.90041096823571 79.904 > 53 54 Br 0.97837230157967 0.33261628167669 0.90041096823571 79.904 > 53 55 Br 0.47837230157967 0.83261628167669 0.90041096823571 79.904 > 53 56 Br 0.97837230157967 0.83261628167669 0.90041096823571 79.904 > 53 57 Br 0.47837230157967 0.41738371832331 0.40041096823571 79.904 > 57 58 Br 0.97837230157967 0.41738371832331 0.40041096823571 79.904 > 57 59 Br 0.47837230157967 0.91738371832331 0.40041096823571 79.904 > 57 60 Br 0.97837230157967 0.91738371832331 0.40041096823571 79.904 > 57 61 Br 0.02162769842033 0.16738371832331 0.09958903176429 79.904 > 61 62 Br 0.52162769842033 0.16738371832331 0.09958903176429 79.904 > 61 63 Br 0.02162769842033 0.66738371832331 0.09958903176429 79.904 > 61 64 Br 0.52162769842033 0.66738371832331 0.09958903176429 79.904 > 61 65 Br 0.11108133944514 0.47973892766115 0.99775059481223 79.904 > 65 66 Br 0.61108133944514 0.47973892766115 0.99775059481223 79.904 > 65 67 Br 0.11108133944514 0.97973892766115 0.99775059481223 79.904 > 65 68 Br 0.61108133944514 0.97973892766115 0.99775059481223 79.904 > 65 69 Br 0.11108133944514 0.27026107233885 0.49775059481223 79.904 > 69 70 Br 0.61108133944514 0.27026107233885 0.49775059481223 79.904 > 69 71 Br 0.11108133944514 0.77026107233885 0.49775059481223 79.904 > 69 72 Br 0.61108133944514 0.77026107233885 0.49775059481223 79.904 > 69 73 Br 0.22920666267425 0.16096768844751 0.08376084428754 79.904 > 73 74 Br 0.72920666267425 0.16096768844751 0.08376084428754 79.904 > 73 75 Br 0.22920666267425 0.66096768844751 0.08376084428754 79.904 > 73 76 Br 0.72920666267425 0.66096768844751 0.08376084428754 79.904 > 73 77 Br 0.38891866055486 0.22973892766115 0.50224940518777 79.904 > 77 78 Br 0.88891866055486 0.22973892766115 0.50224940518777 79.904 > 77 79 Br 0.38891866055486 0.72973892766115 0.50224940518777 79.904 > 77 80 Br 0.88891866055486 0.72973892766115 0.50224940518777 79.904 > 77 81 Br 0.22920666267425 0.08903231155249 0.58376084428754 79.904 > 81 82 Br 0.72920666267425 0.08903231155249 0.58376084428754 79.904 > 81 83 Br 0.22920666267425 0.58903231155249 0.58376084428754 79.904 > 81 84 Br 0.72920666267425 0.58903231155249 0.58376084428754 79.904 > 81 85 Br 0.27079333732575 0.33903231155249 0.91623915571246 79.904 > 85 86 Br 0.77079333732575 0.33903231155249 0.91623915571246 79.904 > 85 87 Br 0.27079333732575 0.83903231155249 0.91623915571246 79.904 > 85 88 Br 0.77079333732575 0.83903231155249 0.91623915571246 79.904 > 85 89 Br 0.27079333732575 0.41096768844751 0.41623915571246 79.904 > 89 90 Br 0.77079333732575 0.41096768844751 0.41623915571246 79.904 > 89 91 Br 0.27079333732575 0.91096768844751 0.41623915571246 79.904 > 89 92 Br 0.77079333732575 0.91096768844751 0.41623915571246 79.904 > 89 93 Br 0.38367102019254 0.15490969921982 0.77976187367746 79.904 > 93 94 Br 0.88367102019254 0.15490969921982 0.77976187367746 79.904 > 93 95 Br 0.38367102019254 0.65490969921982 0.77976187367746 79.904 > 93 96 Br 0.88367102019254 0.65490969921982 0.77976187367746 79.904 > 93 97 Pb 0.49604315414892 0.00660754482217 0.82221518889847 207.200 > 97 98 Pb 0.99604315414892 0.00660754482217 0.82221518889847 207.200 > 97 99 Pb 0.49604315414892 0.50660754482217 0.82221518889847 207.200 > 97 100 Pb 0.99604315414892 0.50660754482217 0.82221518889847 207.200 > 97 101 Pb 0.37366620025946 0.03575413792171 0.50598110553517 207.200 > 101 102 Pb 0.87366620025946 0.03575413792171 0.50598110553517 207.200 > 101 103 Pb 0.37366620025946 0.53575413792171 0.50598110553517 207.200 > 101 104 Pb 0.87366620025946 0.53575413792171 0.50598110553517 207.200 > 101 105 Pb 0.12633379974054 0.28575413792171 0.99401889446483 207.200 > 105 106 Pb 0.62633379974054 0.28575413792171 0.99401889446483 207.200 > 105 107 Pb 0.12633379974054 0.78575413792171 0.99401889446483 207.200 > 105 108 Pb 0.62633379974054 0.78575413792171 0.99401889446483 207.200 > 105 109 Pb 0.12633379974054 0.46424586207829 0.49401889446483 207.200 > 109 110 Pb 0.62633379974054 0.46424586207829 0.49401889446483 207.200 > 109 111 Pb 0.12633379974054 0.96424586207829 0.49401889446483 207.200 > 109 112 Pb 0.62633379974054 0.96424586207829 0.49401889446483 207.200 > 109 113 Pb 0.37366620025946 0.21424586207829 0.00598110553517 207.200 > 113 114 Pb 0.87366620025946 0.21424586207829 0.00598110553517 207.200 > 113 115 Pb 0.37366620025946 0.71424586207829 0.00598110553517 207.200 > 113 116 Pb 0.87366620025946 0.71424586207829 0.00598110553517 207.200 > 113 117 Pb 0.49604315414892 0.24339245517783 0.32221518889847 207.200 > 117 118 Pb 0.99604315414892 0.24339245517783 0.32221518889847 207.200 > 117 119 Pb 0.49604315414892 0.74339245517783 0.32221518889847 207.200 > 117 120 Pb 0.99604315414892 0.74339245517783 0.32221518889847 207.200 > 117 121 Pb 0.00395684585108 0.49339245517783 0.17778481110153 207.200 > 121 122 Pb 0.50395684585108 0.49339245517783 0.17778481110153 207.200 > 121 123 Pb 0.00395684585108 0.99339245517783 0.17778481110153 207.200 > 121 124 Pb 0.50395684585108 0.99339245517783 0.17778481110153 207.200 > 121 125 Pb 0.00395684585108 0.25660754482217 0.67778481110153 207.200 > 125 126 Pb 0.50395684585108 0.25660754482217 0.67778481110153 207.200 > 125 127 Pb 0.00395684585108 0.75660754482217 0.67778481110153 207.200 > 125 128 Pb 0.50395684585108 0.75660754482217 0.67778481110153 207.200 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9982922 0.0000000 -0.0148742 0.0000000 5.1730175 0.0000000 -0.0148777 0.0000000 5.2931267 -------------------------- Born effective charges -------------------------- 1 K 1.6573798 0.0699699 -0.0218192 0.0542709 1.2920603 0.0227233 0.0285613 -0.1238424 1.2767421 2 K 1.6573798 -0.0699699 -0.0218192 -0.0542709 1.2920603 -0.0227233 0.0285613 0.1238424 1.2767421 3 K 1.6573798 0.0699699 -0.0218192 0.0542709 1.2920603 0.0227233 0.0285613 -0.1238424 1.2767421 4 K 1.6573798 -0.0699699 -0.0218192 -0.0542709 1.2920603 -0.0227233 0.0285613 0.1238424 1.2767421 5 Br -1.4125227 -0.0040920 0.3182282 -0.0351153 -1.6982816 0.0974403 0.4726297 -0.1178058 -2.0033667 6 Br -1.3075627 -0.0102843 -0.4405863 0.0729767 -1.7496521 0.3129337 -0.6354619 0.2618572 -1.7996916 7 Br -1.3075627 0.0102843 -0.4405863 -0.0729767 -1.7496521 -0.3129337 -0.6354619 -0.2618572 -1.7996916 8 Br -1.3075627 -0.0102843 -0.4405863 0.0729767 -1.7496521 0.3129337 -0.6354619 0.2618572 -1.7996916 9 Br -1.3075627 0.0102843 -0.4405863 -0.0729767 -1.7496521 -0.3129337 -0.6354619 -0.2618572 -1.7996916 10 Br -1.4125227 -0.0040920 0.3182282 -0.0351153 -1.6982816 0.0974403 0.4726297 -0.1178058 -2.0033667 11 Br -1.4125227 0.0040920 0.3182282 0.0351153 -1.6982816 -0.0974403 0.4726297 0.1178058 -2.0033667 12 Br -1.4409732 0.2586835 0.0508802 0.3771985 -1.4859968 -0.0756844 0.0567792 0.1144970 -2.0734508 13 Br -1.6668486 0.2586723 0.0358164 0.1791292 -2.1220873 -0.4408710 0.0324799 -0.5394135 -1.8734828 14 Br -1.6668486 -0.2586723 0.0358164 -0.1791292 -2.1220873 0.4408710 0.0324799 0.5394135 -1.8734828 15 Br -1.6668486 0.2586723 0.0358164 0.1791292 -2.1220873 -0.4408710 0.0324799 -0.5394135 -1.8734828 16 Br -1.6668486 -0.2586723 0.0358164 -0.1791292 -2.1220873 0.4408710 0.0324799 0.5394135 -1.8734828 17 Br -1.4409732 0.2586835 0.0508802 0.3771985 -1.4859968 -0.0756844 0.0567792 0.1144970 -2.0734508 18 Br -1.4409732 -0.2586835 0.0508802 -0.3771985 -1.4859968 0.0756844 0.0567792 -0.1144970 -2.0734508 19 Br -2.4928412 0.3643337 0.0839058 0.1796601 -1.3118683 0.3604497 0.0785920 0.3353325 -1.0254163 20 Br -1.4409732 -0.2586835 0.0508802 -0.3771985 -1.4859968 0.0756844 0.0567792 -0.1144970 -2.0734508 21 Br -2.4928412 -0.3643337 0.0839058 -0.1796601 -1.3118683 -0.3604497 0.0785920 -0.3353325 -1.0254163 22 Br -2.4928412 0.3643337 0.0839058 0.1796601 -1.3118683 0.3604497 0.0785920 0.3353325 -1.0254163 23 Br -2.4928412 -0.3643337 0.0839058 -0.1796601 -1.3118683 -0.3604497 0.0785920 -0.3353325 -1.0254163 24 Br -1.4125227 0.0040920 0.3182282 0.0351153 -1.6982816 -0.0974403 0.4726297 0.1178058 -2.0033667 25 Pb 2.5786689 -0.0884134 0.0008066 -0.4646570 3.7369120 -0.3345841 -0.0598593 -0.0635148 4.0698471 26 Pb 4.0846997 0.2735851 -0.0272317 0.0792599 3.3389138 -0.2281362 0.0262791 -0.1588869 3.4288190 27 Pb 4.0846997 -0.2735851 -0.0272317 -0.0792599 3.3389138 0.2281362 0.0262791 0.1588869 3.4288190 28 Pb 4.0846997 0.2735851 -0.0272317 0.0792599 3.3389138 -0.2281362 0.0262791 -0.1588869 3.4288190 29 Pb 4.0846997 -0.2735851 -0.0272317 -0.0792599 3.3389138 0.2281362 0.0262791 0.1588869 3.4288190 30 Pb 2.5786689 0.0884134 0.0008066 0.4646570 3.7369120 0.3345841 -0.0598593 0.0635148 4.0698471 31 Pb 2.5786689 -0.0884134 0.0008066 -0.4646570 3.7369120 -0.3345841 -0.0598593 -0.0635148 4.0698471 32 Pb 2.5786689 0.0884134 0.0008066 0.4646570 3.7369120 0.3345841 -0.0598593 0.0635148 4.0698471 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 101, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:13:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:13:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.190147970914941 0.000000000000000 0.000000000000000 b 0.000000000000000 8.244140690000000 0.000000000000000 c -0.004959726880987 0.000000000000000 12.981359011306854 Atomic positions (fractional): 1 K 0.49212567320356 0.05074217630990 0.82908292875958 39.098 2 K 0.50787432679644 0.55074217630990 0.67091707124042 39.098 3 K 0.50787432679644 0.94925782369010 0.17091707124042 39.098 4 K 0.49212567320356 0.44925782369010 0.32908292875958 39.098 5 Br 0.23265795961492 0.80981939843963 0.72023812632254 79.904 6 Br 0.22560237072892 0.15842175375112 0.31399804601188 79.904 7 Br 0.77439762927109 0.65842175375112 0.18600195398812 79.904 8 Br 0.77439762927109 0.84157824624888 0.68600195398812 79.904 9 Br 0.22560237072892 0.34157824624888 0.81399804601188 79.904 10 Br 0.76734204038508 0.19018060156037 0.27976187367746 79.904 11 Br 0.23265795961492 0.69018060156037 0.22023812632254 79.904 12 Br 0.77783732110972 0.04052214467770 0.00224940518777 79.904 13 Br 0.04325539684067 0.16523256335338 0.59958903176429 79.904 14 Br 0.95674460315933 0.66523256335338 0.90041096823571 79.904 15 Br 0.95674460315933 0.83476743664662 0.40041096823571 79.904 16 Br 0.04325539684067 0.33476743664662 0.09958903176429 79.904 17 Br 0.22216267889028 0.95947785532230 0.99775059481223 79.904 18 Br 0.22216267889028 0.54052214467770 0.49775059481223 79.904 19 Br 0.45841332534851 0.32193537689501 0.08376084428754 79.904 20 Br 0.77783732110972 0.45947785532230 0.50224940518777 79.904 21 Br 0.45841332534851 0.17806462310499 0.58376084428754 79.904 22 Br 0.54158667465149 0.67806462310499 0.91623915571246 79.904 23 Br 0.54158667465149 0.82193537689501 0.41623915571246 79.904 24 Br 0.76734204038508 0.30981939843964 0.77976187367746 79.904 25 Pb 0.99208630829784 0.01321508964435 0.82221518889847 207.200 26 Pb 0.74733240051893 0.07150827584341 0.50598110553517 207.200 27 Pb 0.25266759948107 0.57150827584341 0.99401889446483 207.200 28 Pb 0.25266759948107 0.92849172415659 0.49401889446483 207.200 29 Pb 0.74733240051893 0.42849172415659 0.00598110553517 207.200 30 Pb 0.99208630829784 0.48678491035566 0.32221518889847 207.200 31 Pb 0.00791369170216 0.98678491035565 0.17778481110153 207.200 32 Pb 0.00791369170216 0.51321508964435 0.67778481110153 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.380295941829882 0.000000000000000 0.000000000000000 b 0.000000000000000 16.488281380000000 0.000000000000000 c -0.004959726880987 0.000000000000000 12.981359011306854 Atomic positions (fractional): 1 K 0.24606283660178 0.02537108815495 0.82908292875958 39.098 > 1 2 K 0.74606283660178 0.02537108815495 0.82908292875958 39.098 > 1 3 K 0.24606283660178 0.52537108815495 0.82908292875958 39.098 > 1 4 K 0.74606283660178 0.52537108815495 0.82908292875958 39.098 > 1 5 K 0.25393716339822 0.27537108815495 0.67091707124042 39.098 > 5 6 K 0.75393716339822 0.27537108815495 0.67091707124042 39.098 > 5 7 K 0.25393716339822 0.77537108815495 0.67091707124042 39.098 > 5 8 K 0.75393716339822 0.77537108815495 0.67091707124042 39.098 > 5 9 K 0.25393716339822 0.47462891184505 0.17091707124042 39.098 > 9 10 K 0.75393716339822 0.47462891184505 0.17091707124042 39.098 > 9 11 K 0.25393716339822 0.97462891184505 0.17091707124042 39.098 > 9 12 K 0.75393716339822 0.97462891184505 0.17091707124042 39.098 > 9 13 K 0.24606283660178 0.22462891184505 0.32908292875958 39.098 > 13 14 K 0.74606283660178 0.22462891184505 0.32908292875958 39.098 > 13 15 K 0.24606283660178 0.72462891184505 0.32908292875958 39.098 > 13 16 K 0.74606283660178 0.72462891184505 0.32908292875958 39.098 > 13 17 Br 0.11632897980746 0.40490969921982 0.72023812632254 79.904 > 17 18 Br 0.61632897980746 0.40490969921982 0.72023812632254 79.904 > 17 19 Br 0.11632897980746 0.90490969921982 0.72023812632254 79.904 > 17 20 Br 0.61632897980746 0.90490969921982 0.72023812632254 79.904 > 17 21 Br 0.11280118536446 0.07921087687556 0.31399804601188 79.904 > 21 22 Br 0.61280118536446 0.07921087687556 0.31399804601188 79.904 > 21 23 Br 0.11280118536446 0.57921087687556 0.31399804601188 79.904 > 21 24 Br 0.61280118536446 0.57921087687556 0.31399804601188 79.904 > 21 25 Br 0.38719881463554 0.32921087687556 0.18600195398812 79.904 > 25 26 Br 0.88719881463554 0.32921087687556 0.18600195398812 79.904 > 25 27 Br 0.38719881463554 0.82921087687556 0.18600195398812 79.904 > 25 28 Br 0.88719881463554 0.82921087687556 0.18600195398812 79.904 > 25 29 Br 0.38719881463554 0.42078912312444 0.68600195398812 79.904 > 29 30 Br 0.88719881463554 0.42078912312444 0.68600195398812 79.904 > 29 31 Br 0.38719881463554 0.92078912312444 0.68600195398812 79.904 > 29 32 Br 0.88719881463554 0.92078912312444 0.68600195398812 79.904 > 29 33 Br 0.11280118536446 0.17078912312444 0.81399804601188 79.904 > 33 34 Br 0.61280118536446 0.17078912312444 0.81399804601188 79.904 > 33 35 Br 0.11280118536446 0.67078912312444 0.81399804601188 79.904 > 33 36 Br 0.61280118536446 0.67078912312444 0.81399804601188 79.904 > 33 37 Br 0.38367102019254 0.09509030078018 0.27976187367746 79.904 > 37 38 Br 0.88367102019254 0.09509030078018 0.27976187367746 79.904 > 37 39 Br 0.38367102019254 0.59509030078018 0.27976187367746 79.904 > 37 40 Br 0.88367102019254 0.59509030078018 0.27976187367746 79.904 > 37 41 Br 0.11632897980746 0.34509030078018 0.22023812632254 79.904 > 41 42 Br 0.61632897980746 0.34509030078018 0.22023812632254 79.904 > 41 43 Br 0.11632897980746 0.84509030078018 0.22023812632254 79.904 > 41 44 Br 0.61632897980746 0.84509030078018 0.22023812632254 79.904 > 41 45 Br 0.38891866055486 0.02026107233885 0.00224940518777 79.904 > 45 46 Br 0.88891866055486 0.02026107233885 0.00224940518777 79.904 > 45 47 Br 0.38891866055486 0.52026107233885 0.00224940518777 79.904 > 45 48 Br 0.88891866055486 0.52026107233885 0.00224940518777 79.904 > 45 49 Br 0.02162769842033 0.08261628167669 0.59958903176429 79.904 > 49 50 Br 0.52162769842033 0.08261628167669 0.59958903176429 79.904 > 49 51 Br 0.02162769842033 0.58261628167669 0.59958903176429 79.904 > 49 52 Br 0.52162769842033 0.58261628167669 0.59958903176429 79.904 > 49 53 Br 0.47837230157967 0.33261628167669 0.90041096823571 79.904 > 53 54 Br 0.97837230157967 0.33261628167669 0.90041096823571 79.904 > 53 55 Br 0.47837230157967 0.83261628167669 0.90041096823571 79.904 > 53 56 Br 0.97837230157967 0.83261628167669 0.90041096823571 79.904 > 53 57 Br 0.47837230157967 0.41738371832331 0.40041096823571 79.904 > 57 58 Br 0.97837230157967 0.41738371832331 0.40041096823571 79.904 > 57 59 Br 0.47837230157967 0.91738371832331 0.40041096823571 79.904 > 57 60 Br 0.97837230157967 0.91738371832331 0.40041096823571 79.904 > 57 61 Br 0.02162769842033 0.16738371832331 0.09958903176429 79.904 > 61 62 Br 0.52162769842033 0.16738371832331 0.09958903176429 79.904 > 61 63 Br 0.02162769842033 0.66738371832331 0.09958903176429 79.904 > 61 64 Br 0.52162769842033 0.66738371832331 0.09958903176429 79.904 > 61 65 Br 0.11108133944514 0.47973892766115 0.99775059481223 79.904 > 65 66 Br 0.61108133944514 0.47973892766115 0.99775059481223 79.904 > 65 67 Br 0.11108133944514 0.97973892766115 0.99775059481223 79.904 > 65 68 Br 0.61108133944514 0.97973892766115 0.99775059481223 79.904 > 65 69 Br 0.11108133944514 0.27026107233885 0.49775059481223 79.904 > 69 70 Br 0.61108133944514 0.27026107233885 0.49775059481223 79.904 > 69 71 Br 0.11108133944514 0.77026107233885 0.49775059481223 79.904 > 69 72 Br 0.61108133944514 0.77026107233885 0.49775059481223 79.904 > 69 73 Br 0.22920666267425 0.16096768844751 0.08376084428754 79.904 > 73 74 Br 0.72920666267425 0.16096768844751 0.08376084428754 79.904 > 73 75 Br 0.22920666267425 0.66096768844751 0.08376084428754 79.904 > 73 76 Br 0.72920666267425 0.66096768844751 0.08376084428754 79.904 > 73 77 Br 0.38891866055486 0.22973892766115 0.50224940518777 79.904 > 77 78 Br 0.88891866055486 0.22973892766115 0.50224940518777 79.904 > 77 79 Br 0.38891866055486 0.72973892766115 0.50224940518777 79.904 > 77 80 Br 0.88891866055486 0.72973892766115 0.50224940518777 79.904 > 77 81 Br 0.22920666267425 0.08903231155249 0.58376084428754 79.904 > 81 82 Br 0.72920666267425 0.08903231155249 0.58376084428754 79.904 > 81 83 Br 0.22920666267425 0.58903231155249 0.58376084428754 79.904 > 81 84 Br 0.72920666267425 0.58903231155249 0.58376084428754 79.904 > 81 85 Br 0.27079333732575 0.33903231155249 0.91623915571246 79.904 > 85 86 Br 0.77079333732575 0.33903231155249 0.91623915571246 79.904 > 85 87 Br 0.27079333732575 0.83903231155249 0.91623915571246 79.904 > 85 88 Br 0.77079333732575 0.83903231155249 0.91623915571246 79.904 > 85 89 Br 0.27079333732575 0.41096768844751 0.41623915571246 79.904 > 89 90 Br 0.77079333732575 0.41096768844751 0.41623915571246 79.904 > 89 91 Br 0.27079333732575 0.91096768844751 0.41623915571246 79.904 > 89 92 Br 0.77079333732575 0.91096768844751 0.41623915571246 79.904 > 89 93 Br 0.38367102019254 0.15490969921982 0.77976187367746 79.904 > 93 94 Br 0.88367102019254 0.15490969921982 0.77976187367746 79.904 > 93 95 Br 0.38367102019254 0.65490969921982 0.77976187367746 79.904 > 93 96 Br 0.88367102019254 0.65490969921982 0.77976187367746 79.904 > 93 97 Pb 0.49604315414892 0.00660754482217 0.82221518889847 207.200 > 97 98 Pb 0.99604315414892 0.00660754482217 0.82221518889847 207.200 > 97 99 Pb 0.49604315414892 0.50660754482217 0.82221518889847 207.200 > 97 100 Pb 0.99604315414892 0.50660754482217 0.82221518889847 207.200 > 97 101 Pb 0.37366620025946 0.03575413792171 0.50598110553517 207.200 > 101 102 Pb 0.87366620025946 0.03575413792171 0.50598110553517 207.200 > 101 103 Pb 0.37366620025946 0.53575413792171 0.50598110553517 207.200 > 101 104 Pb 0.87366620025946 0.53575413792171 0.50598110553517 207.200 > 101 105 Pb 0.12633379974054 0.28575413792171 0.99401889446483 207.200 > 105 106 Pb 0.62633379974054 0.28575413792171 0.99401889446483 207.200 > 105 107 Pb 0.12633379974054 0.78575413792171 0.99401889446483 207.200 > 105 108 Pb 0.62633379974054 0.78575413792171 0.99401889446483 207.200 > 105 109 Pb 0.12633379974054 0.46424586207829 0.49401889446483 207.200 > 109 110 Pb 0.62633379974054 0.46424586207829 0.49401889446483 207.200 > 109 111 Pb 0.12633379974054 0.96424586207829 0.49401889446483 207.200 > 109 112 Pb 0.62633379974054 0.96424586207829 0.49401889446483 207.200 > 109 113 Pb 0.37366620025946 0.21424586207829 0.00598110553517 207.200 > 113 114 Pb 0.87366620025946 0.21424586207829 0.00598110553517 207.200 > 113 115 Pb 0.37366620025946 0.71424586207829 0.00598110553517 207.200 > 113 116 Pb 0.87366620025946 0.71424586207829 0.00598110553517 207.200 > 113 117 Pb 0.49604315414892 0.24339245517783 0.32221518889847 207.200 > 117 118 Pb 0.99604315414892 0.24339245517783 0.32221518889847 207.200 > 117 119 Pb 0.49604315414892 0.74339245517783 0.32221518889847 207.200 > 117 120 Pb 0.99604315414892 0.74339245517783 0.32221518889847 207.200 > 117 121 Pb 0.00395684585108 0.49339245517783 0.17778481110153 207.200 > 121 122 Pb 0.50395684585108 0.49339245517783 0.17778481110153 207.200 > 121 123 Pb 0.00395684585108 0.99339245517783 0.17778481110153 207.200 > 121 124 Pb 0.50395684585108 0.99339245517783 0.17778481110153 207.200 > 121 125 Pb 0.00395684585108 0.25660754482217 0.67778481110153 207.200 > 125 126 Pb 0.50395684585108 0.25660754482217 0.67778481110153 207.200 > 125 127 Pb 0.00395684585108 0.75660754482217 0.67778481110153 207.200 > 125 128 Pb 0.50395684585108 0.75660754482217 0.67778481110153 207.200 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9982922 0.0000000 -0.0148742 0.0000000 5.1730175 0.0000000 -0.0148777 0.0000000 5.2931267 -------------------------- Born effective charges -------------------------- 1 K 1.6573798 0.0699699 -0.0218192 0.0542709 1.2920603 0.0227233 0.0285613 -0.1238424 1.2767421 2 K 1.6573798 -0.0699699 -0.0218192 -0.0542709 1.2920603 -0.0227233 0.0285613 0.1238424 1.2767421 3 K 1.6573798 0.0699699 -0.0218192 0.0542709 1.2920603 0.0227233 0.0285613 -0.1238424 1.2767421 4 K 1.6573798 -0.0699699 -0.0218192 -0.0542709 1.2920603 -0.0227233 0.0285613 0.1238424 1.2767421 5 Br -1.4125227 -0.0040920 0.3182282 -0.0351153 -1.6982816 0.0974403 0.4726297 -0.1178058 -2.0033667 6 Br -1.3075627 -0.0102843 -0.4405863 0.0729767 -1.7496521 0.3129337 -0.6354619 0.2618572 -1.7996916 7 Br -1.3075627 0.0102843 -0.4405863 -0.0729767 -1.7496521 -0.3129337 -0.6354619 -0.2618572 -1.7996916 8 Br -1.3075627 -0.0102843 -0.4405863 0.0729767 -1.7496521 0.3129337 -0.6354619 0.2618572 -1.7996916 9 Br -1.3075627 0.0102843 -0.4405863 -0.0729767 -1.7496521 -0.3129337 -0.6354619 -0.2618572 -1.7996916 10 Br -1.4125227 -0.0040920 0.3182282 -0.0351153 -1.6982816 0.0974403 0.4726297 -0.1178058 -2.0033667 11 Br -1.4125227 0.0040920 0.3182282 0.0351153 -1.6982816 -0.0974403 0.4726297 0.1178058 -2.0033667 12 Br -1.4409732 0.2586835 0.0508802 0.3771985 -1.4859968 -0.0756844 0.0567792 0.1144970 -2.0734508 13 Br -1.6668486 0.2586723 0.0358164 0.1791292 -2.1220873 -0.4408710 0.0324799 -0.5394135 -1.8734828 14 Br -1.6668486 -0.2586723 0.0358164 -0.1791292 -2.1220873 0.4408710 0.0324799 0.5394135 -1.8734828 15 Br -1.6668486 0.2586723 0.0358164 0.1791292 -2.1220873 -0.4408710 0.0324799 -0.5394135 -1.8734828 16 Br -1.6668486 -0.2586723 0.0358164 -0.1791292 -2.1220873 0.4408710 0.0324799 0.5394135 -1.8734828 17 Br -1.4409732 0.2586835 0.0508802 0.3771985 -1.4859968 -0.0756844 0.0567792 0.1144970 -2.0734508 18 Br -1.4409732 -0.2586835 0.0508802 -0.3771985 -1.4859968 0.0756844 0.0567792 -0.1144970 -2.0734508 19 Br -2.4928412 0.3643337 0.0839058 0.1796601 -1.3118683 0.3604497 0.0785920 0.3353325 -1.0254163 20 Br -1.4409732 -0.2586835 0.0508802 -0.3771985 -1.4859968 0.0756844 0.0567792 -0.1144970 -2.0734508 21 Br -2.4928412 -0.3643337 0.0839058 -0.1796601 -1.3118683 -0.3604497 0.0785920 -0.3353325 -1.0254163 22 Br -2.4928412 0.3643337 0.0839058 0.1796601 -1.3118683 0.3604497 0.0785920 0.3353325 -1.0254163 23 Br -2.4928412 -0.3643337 0.0839058 -0.1796601 -1.3118683 -0.3604497 0.0785920 -0.3353325 -1.0254163 24 Br -1.4125227 0.0040920 0.3182282 0.0351153 -1.6982816 -0.0974403 0.4726297 0.1178058 -2.0033667 25 Pb 2.5786689 -0.0884134 0.0008066 -0.4646570 3.7369120 -0.3345841 -0.0598593 -0.0635148 4.0698471 26 Pb 4.0846997 0.2735851 -0.0272317 0.0792599 3.3389138 -0.2281362 0.0262791 -0.1588869 3.4288190 27 Pb 4.0846997 -0.2735851 -0.0272317 -0.0792599 3.3389138 0.2281362 0.0262791 0.1588869 3.4288190 28 Pb 4.0846997 0.2735851 -0.0272317 0.0792599 3.3389138 -0.2281362 0.0262791 -0.1588869 3.4288190 29 Pb 4.0846997 -0.2735851 -0.0272317 -0.0792599 3.3389138 0.2281362 0.0262791 0.1588869 3.4288190 30 Pb 2.5786689 0.0884134 0.0008066 0.4646570 3.7369120 0.3345841 -0.0598593 0.0635148 4.0698471 31 Pb 2.5786689 -0.0884134 0.0008066 -0.4646570 3.7369120 -0.3345841 -0.0598593 -0.0635148 4.0698471 32 Pb 2.5786689 0.0884134 0.0008066 0.4646570 3.7369120 0.3345841 -0.0598593 0.0635148 4.0698471 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 6 4 ] 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: 0.42, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 44 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 0.789 ( 0.000 0.000 0.000) 0.000 0.828 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.363 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 12.772 0.000 -0.127) 12.773 0.331 ( 14.414 0.000 -0.201) 14.416 0.552 ( 22.564 0.000 -0.573) 22.571 0.793 ( 0.808 0.000 0.730) 1.089 0.794 ( -1.452 0.000 4.409) 4.642 0.895 ( -2.844 0.000 -4.226) 5.094 0.939 ( -0.301 0.000 2.340) 2.359 0.965 ( -0.371 0.000 -1.174) 1.232 0.979 ( -0.853 0.000 -7.611) 7.659 1.014 ( 1.239 0.000 -1.620) 2.040 1.016 ( 0.883 0.000 1.516) 1.754 1.057 ( 0.251 0.000 5.694) 5.700 1.093 ( -1.051 0.000 -2.355) 2.579 1.131 ( -4.859 0.000 -2.005) 5.256 1.184 ( 1.965 0.000 -4.019) 4.474 1.209 ( -0.695 0.000 3.708) 3.773 1.251 ( 3.508 0.000 3.730) 5.121 1.261 ( 3.181 0.000 0.224) 3.189 1.301 ( -0.208 0.000 4.304) 4.309 1.434 ( 0.829 0.000 -2.835) 2.954 1.445 ( 4.321 0.000 0.420) 4.342 1.467 ( 2.949 0.000 -3.803) 4.812 1.541 ( -1.668 0.000 -3.140) 3.555 1.550 ( 0.849 0.000 3.029) 3.146 1.590 ( -2.156 0.000 1.024) 2.387 1.591 ( 0.789 0.000 0.930) 1.220 1.630 ( 2.506 0.000 -2.512) 3.548 1.696 ( 0.937 0.000 -1.050) 1.407 1.698 ( 0.634 0.000 1.763) 1.873 1.777 ( 0.340 0.000 7.216) 7.224 1.795 ( 0.655 0.000 -0.992) 1.189 1.845 ( -1.413 0.000 0.891) 1.670 1.869 ( 0.846 0.000 -2.508) 2.647 1.940 ( 1.981 0.000 -1.457) 2.459 2.009 ( -1.767 0.000 0.158) 1.774 2.027 ( -2.601 0.000 0.086) 2.602 2.069 ( 0.982 0.000 0.741) 1.230 2.074 ( -1.510 0.000 0.988) 1.805 2.084 ( -0.114 0.000 -1.186) 1.191 2.115 ( 1.362 0.000 0.649) 1.508 2.172 ( 0.887 0.000 0.531) 1.034 2.211 ( -1.215 0.000 -1.249) 1.742 2.283 ( -0.808 0.000 -0.555) 0.980 2.320 ( 4.170 0.000 -0.457) 4.195 2.322 ( -2.531 0.000 2.285) 3.410 2.378 ( 0.749 0.000 -0.792) 1.090 2.418 ( 0.683 0.000 1.319) 1.485 2.462 ( -0.566 0.000 -1.245) 1.368 2.466 ( 0.446 0.000 -0.797) 0.914 2.502 ( 0.490 0.000 2.438) 2.487 2.559 ( 1.021 0.000 -2.599) 2.793 2.567 ( 0.276 0.000 1.158) 1.190 2.585 ( -1.007 0.000 0.479) 1.115 2.588 ( -4.630 0.000 -1.201) 4.783 2.624 ( -1.949 0.000 -1.079) 2.228 2.653 ( -1.218 0.000 -0.058) 1.219 2.713 ( -2.282 0.000 -0.034) 2.283 2.717 ( 1.007 0.000 -0.791) 1.280 2.761 ( 0.061 0.000 -0.220) 0.228 2.776 ( -0.869 0.000 -0.944) 1.283 2.785 ( 0.894 0.000 -2.261) 2.431 2.786 ( -1.220 0.000 2.312) 2.614 2.841 ( 1.143 0.000 -0.537) 1.263 2.878 ( 1.566 0.000 0.369) 1.609 2.899 ( -0.360 0.000 -0.755) 0.837 2.911 ( -0.973 0.000 0.941) 1.353 3.004 ( 0.636 0.000 -1.634) 1.753 3.018 ( -2.189 0.000 2.608) 3.405 3.067 ( -0.383 0.000 -0.234) 0.449 3.087 ( -1.606 0.000 -1.359) 2.103 3.095 ( -0.039 0.000 -0.747) 0.748 3.143 ( -2.028 0.000 0.699) 2.146 3.182 ( -1.242 0.000 1.634) 2.052 3.197 ( -0.712 0.000 -0.970) 1.203 3.213 ( -0.715 0.000 -1.671) 1.818 3.250 ( -2.699 0.000 1.276) 2.986 3.270 ( -0.499 0.000 2.128) 2.186 3.314 ( -2.779 0.000 2.748) 3.908 3.323 ( 0.414 0.000 3.709) 3.732 3.346 ( -1.460 0.000 -0.723) 1.629 3.418 ( 2.005 0.000 1.931) 2.784 3.454 ( 1.140 0.000 -0.481) 1.238 3.489 ( 1.082 0.000 1.676) 1.995 3.506 ( 3.419 0.000 -4.589) 5.723 3.520 ( -0.226 0.000 -0.930) 0.957 3.605 ( 1.372 0.000 -0.043) 1.373 3.718 ( 0.525 0.000 0.565) 0.771 3.814 ( 0.655 0.000 -1.879) 1.990 3.845 ( 0.780 0.000 0.621) 0.997 3.849 ( -2.384 0.000 0.594) 2.457 4.006 ( -1.721 0.000 -0.364) 1.759 4.050 ( 5.078 0.000 -0.119) 5.079 4.054 ( 2.177 0.000 -0.115) 2.180 4.113 ( -0.048 0.000 -0.587) 0.589 4.182 ( -3.242 0.000 0.789) 3.336 4.489 ( -1.451 0.000 -2.593) 2.971 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 7.908 0.000 -0.322) 7.915 0.593 ( 8.129 0.000 0.340) 8.136 0.767 ( 0.361 0.000 0.324) 0.485 0.779 ( -0.307 0.000 3.257) 3.271 0.846 ( -0.527 0.000 -3.985) 4.019 0.905 ( -1.453 0.000 -0.992) 1.759 0.936 ( 4.606 0.000 -1.228) 4.767 0.959 ( -1.524 0.000 0.812) 1.727 0.970 ( -0.210 0.000 -3.834) 3.839 0.986 ( -4.436 0.000 0.740) 4.497 1.015 ( -1.576 0.000 0.459) 1.641 1.070 ( 4.002 0.000 4.079) 5.714 1.082 ( 0.845 0.000 0.072) 0.849 1.087 ( 3.207 0.000 0.476) 3.242 1.180 ( -0.955 0.000 2.058) 2.268 1.215 ( 0.509 0.000 -4.321) 4.351 1.307 ( 3.205 0.000 2.366) 3.984 1.350 ( 2.490 0.000 0.399) 2.522 1.369 ( 4.324 0.000 -1.341) 4.528 1.422 ( -2.230 0.000 -0.582) 2.304 1.478 ( -5.125 0.000 1.605) 5.371 1.494 ( -1.530 0.000 -1.642) 2.244 1.530 ( 2.103 0.000 0.141) 2.108 1.535 ( 1.298 0.000 -1.281) 1.824 1.606 ( 0.003 0.000 0.369) 0.369 1.610 ( 3.072 0.000 -0.780) 3.169 1.672 ( 1.134 0.000 -1.425) 1.821 1.676 ( -2.162 0.000 2.231) 3.107 1.734 ( 2.324 0.000 -0.989) 2.526 1.765 ( -0.960 0.000 1.796) 2.037 1.788 ( -1.061 0.000 -0.308) 1.105 1.862 ( 3.044 0.000 0.776) 3.142 1.874 ( -0.073 0.000 0.689) 0.692 1.952 ( -4.010 0.000 -0.178) 4.014 1.994 ( 0.887 0.000 -0.092) 0.892 2.025 ( 4.058 0.000 1.905) 4.483 2.065 ( 0.110 0.000 1.113) 1.118 2.085 ( 0.775 0.000 -0.630) 0.999 2.088 ( 0.405 0.000 0.496) 0.641 2.135 ( -0.114 0.000 -0.565) 0.576 2.167 ( -3.057 0.000 -2.726) 4.096 2.200 ( 1.815 0.000 -0.507) 1.884 2.230 ( -3.345 0.000 1.722) 3.762 2.294 ( 0.162 0.000 -0.070) 0.176 2.374 ( -0.809 0.000 -0.335) 0.875 2.393 ( 0.910 0.000 0.118) 0.917 2.426 ( -0.322 0.000 0.103) 0.338 2.453 ( 0.159 0.000 0.819) 0.835 2.472 ( 1.090 0.000 -1.566) 1.908 2.480 ( -1.412 0.000 0.270) 1.438 2.556 ( -0.852 0.000 0.322) 0.911 2.571 ( -0.700 0.000 1.323) 1.496 2.573 ( 2.129 0.000 -0.508) 2.189 2.581 ( 1.084 0.000 -0.391) 1.152 2.582 ( -0.638 0.000 0.703) 0.949 2.619 ( -4.369 0.000 -1.431) 4.598 2.629 ( -1.647 0.000 -0.508) 1.723 2.721 ( -0.394 0.000 -1.413) 1.467 2.734 ( -0.620 0.000 -0.790) 1.004 2.771 ( 0.276 0.000 1.043) 1.079 2.783 ( 0.382 0.000 0.022) 0.383 2.853 ( 0.337 0.000 1.300) 1.343 2.866 ( 0.633 0.000 1.001) 1.184 2.872 ( 1.027 0.000 0.523) 1.152 2.875 ( -0.887 0.000 -1.646) 1.870 2.914 ( 1.313 0.000 -1.142) 1.740 3.008 ( 0.650 0.000 1.369) 1.515 3.030 ( 0.291 0.000 -0.520) 0.596 3.055 ( -0.007 0.000 0.346) 0.346 3.060 ( -0.189 0.000 -0.420) 0.460 3.078 ( -2.902 0.000 -1.301) 3.180 3.101 ( -0.077 0.000 -0.487) 0.493 3.154 ( -0.069 0.000 -0.617) 0.621 3.174 ( -0.048 0.000 -0.228) 0.233 3.190 ( -1.700 0.000 0.645) 1.818 3.208 ( -0.969 0.000 -1.359) 1.669 3.220 ( -2.603 0.000 2.792) 3.817 3.243 ( -3.072 0.000 1.116) 3.268 3.330 ( -0.398 0.000 -0.765) 0.862 3.361 ( 2.103 0.000 3.280) 3.896 3.469 ( 0.259 0.000 -0.867) 0.904 3.479 ( 2.616 0.000 2.355) 3.520 3.509 ( 0.638 0.000 0.405) 0.756 3.515 ( -0.622 0.000 -2.082) 2.173 3.594 ( 3.291 0.000 -3.222) 4.605 3.623 ( 0.504 0.000 0.590) 0.776 3.704 ( -1.321 0.000 1.461) 1.969 3.788 ( -2.513 0.000 0.204) 2.521 3.804 ( -0.832 0.000 -1.105) 1.383 3.871 ( 0.935 0.000 0.128) 0.944 4.020 ( 2.645 0.000 -0.854) 2.780 4.070 ( -1.081 0.000 0.504) 1.193 4.098 ( 0.017 0.000 -0.049) 0.052 4.110 ( -2.276 0.000 0.670) 2.373 4.171 ( 3.434 0.000 -0.265) 3.445 4.451 ( -1.504 0.000 -0.490) 1.581 ======================= Grid point 5 (4/44) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 0.000 13.263 0.000) 13.263 0.311 ( 0.000 14.959 0.000) 14.959 0.474 ( 0.000 21.227 0.000) 21.227 0.813 ( 0.000 2.264 0.000) 2.264 0.864 ( 0.000 -0.533 0.000) 0.533 0.892 ( 0.000 -0.169 0.000) 0.169 0.956 ( 0.000 -2.368 0.000) 2.368 0.962 ( 0.000 -2.342 0.000) 2.342 0.979 ( 0.000 -0.355 0.000) 0.355 1.016 ( 0.000 -1.438 0.000) 1.438 1.031 ( 0.000 2.470 0.000) 2.470 1.071 ( 0.000 2.019 0.000) 2.019 1.102 ( 0.000 -0.918 0.000) 0.918 1.148 ( 0.000 0.248 0.000) 0.248 1.160 ( 0.000 -2.225 0.000) 2.225 1.212 ( 0.000 -0.313 0.000) 0.313 1.224 ( 0.000 0.044 0.000) 0.044 1.298 ( 0.000 -2.724 0.000) 2.724 1.300 ( 0.000 0.569 0.000) 0.569 1.369 ( 0.000 -0.080 0.000) 0.080 1.379 ( 0.000 -2.364 0.000) 2.364 1.455 ( 0.000 -0.820 0.000) 0.820 1.493 ( 0.000 -5.141 0.000) 5.141 1.533 ( 0.000 -0.639 0.000) 0.639 1.537 ( 0.000 -3.353 0.000) 3.353 1.583 ( 0.000 -1.038 0.000) 1.038 1.600 ( 0.000 -3.924 0.000) 3.924 1.688 ( 0.000 1.320 0.000) 1.320 1.709 ( 0.000 -0.857 0.000) 0.857 1.719 ( 0.000 0.398 0.000) 0.398 1.824 ( 0.000 0.038 0.000) 0.038 1.837 ( 0.000 3.431 0.000) 3.431 1.893 ( 0.000 -2.744 0.000) 2.744 1.933 ( 0.000 -4.309 0.000) 4.309 2.027 ( 0.000 -2.210 0.000) 2.210 2.064 ( 0.000 -2.475 0.000) 2.475 2.074 ( 0.000 0.385 0.000) 0.385 2.085 ( 0.000 -0.401 0.000) 0.401 2.116 ( 0.000 -1.113 0.000) 1.113 2.131 ( 0.000 -0.891 0.000) 0.891 2.195 ( 0.000 0.251 0.000) 0.251 2.238 ( 0.000 -0.216 0.000) 0.216 2.282 ( 0.000 -1.482 0.000) 1.482 2.303 ( 0.000 0.004 0.000) 0.004 2.323 ( 0.000 -2.104 0.000) 2.104 2.391 ( 0.000 1.495 0.000) 1.495 2.410 ( 0.000 -0.262 0.000) 0.262 2.463 ( 0.000 -1.311 0.000) 1.311 2.473 ( 0.000 0.438 0.000) 0.438 2.523 ( 0.000 -2.974 0.000) 2.974 2.531 ( 0.000 1.385 0.000) 1.385 2.564 ( 0.000 2.015 0.000) 2.015 2.598 ( 0.000 2.698 0.000) 2.698 2.614 ( 0.000 -2.050 0.000) 2.050 2.687 ( 0.000 0.114 0.000) 0.114 2.696 ( 0.000 1.563 0.000) 1.563 2.702 ( 0.000 0.461 0.000) 0.461 2.736 ( 0.000 2.026 0.000) 2.026 2.762 ( 0.000 1.867 0.000) 1.867 2.771 ( 0.000 -2.661 0.000) 2.661 2.811 ( 0.000 1.560 0.000) 1.560 2.833 ( 0.000 0.288 0.000) 0.288 2.874 ( 0.000 1.752 0.000) 1.752 2.877 ( 0.000 2.404 0.000) 2.404 2.894 ( 0.000 0.341 0.000) 0.341 2.919 ( 0.000 2.315 0.000) 2.315 2.939 ( 0.000 2.810 0.000) 2.810 3.002 ( 0.000 -2.361 0.000) 2.361 3.053 ( 0.000 -0.574 0.000) 0.574 3.072 ( 0.000 -3.864 0.000) 3.864 3.150 ( 0.000 -1.259 0.000) 1.259 3.151 ( 0.000 -1.357 0.000) 1.357 3.172 ( 0.000 3.669 0.000) 3.669 3.226 ( 0.000 0.364 0.000) 0.364 3.233 ( 0.000 -2.983 0.000) 2.983 3.251 ( 0.000 -2.588 0.000) 2.588 3.252 ( 0.000 2.632 0.000) 2.632 3.275 ( 0.000 -1.421 0.000) 1.421 3.328 ( 0.000 -0.560 0.000) 0.560 3.368 ( 0.000 0.794 0.000) 0.794 3.403 ( 0.000 -0.422 0.000) 0.422 3.452 ( 0.000 -0.090 0.000) 0.090 3.472 ( 0.000 1.420 0.000) 1.420 3.485 ( 0.000 4.549 0.000) 4.549 3.565 ( 0.000 0.466 0.000) 0.466 3.590 ( 0.000 1.944 0.000) 1.944 3.681 ( 0.000 -2.029 0.000) 2.029 3.793 ( 0.000 0.082 0.000) 0.082 3.816 ( 0.000 -1.835 0.000) 1.835 3.846 ( 0.000 -0.452 0.000) 0.452 3.943 ( 0.000 1.272 0.000) 1.272 3.978 ( 0.000 2.546 0.000) 2.546 4.015 ( 0.000 -4.278 0.000) 4.278 4.066 ( 0.000 1.777 0.000) 1.777 4.147 ( 0.000 1.108 0.000) 1.108 4.503 ( 0.000 -3.865 0.000) 3.865 ======================= Grid point 6 (5/44) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 8.623 7.105 0.731) 11.197 0.397 ( 8.655 8.648 -1.885) 12.379 0.680 ( 9.509 7.090 0.857) 11.892 0.789 ( -1.499 0.978 1.291) 2.206 0.861 ( 0.448 2.975 2.042) 3.637 0.907 ( 1.511 3.589 -1.898) 4.332 0.946 ( -1.445 -0.393 1.634) 2.217 0.948 ( -1.502 -1.097 -3.670) 4.115 0.969 ( 1.295 -1.590 -0.403) 2.090 1.010 ( -0.077 0.330 -2.685) 2.707 1.045 ( 1.328 0.618 2.605) 2.989 1.054 ( -0.850 1.406 0.587) 1.745 1.094 ( -0.580 0.050 -0.834) 1.017 1.123 ( -3.089 -0.595 -2.370) 3.939 1.193 ( 0.076 0.132 -2.423) 2.428 1.223 ( 0.724 0.617 3.412) 3.543 1.247 ( 2.594 0.102 1.579) 3.038 1.268 ( 1.832 -0.768 0.254) 2.003 1.307 ( 2.254 0.539 2.724) 3.576 1.396 ( 1.589 -3.796 -0.903) 4.213 1.414 ( 2.424 -2.142 -1.272) 3.477 1.453 ( 1.670 -2.385 -4.059) 4.996 1.491 ( -1.692 -3.166 3.722) 5.171 1.514 ( 0.060 -3.403 -0.288) 3.416 1.555 ( -1.798 0.896 -1.609) 2.574 1.597 ( 2.538 -2.470 -0.194) 3.547 1.622 ( 1.498 -4.701 -0.783) 4.996 1.660 ( -1.540 -1.588 -0.350) 2.240 1.738 ( 0.866 -0.491 2.159) 2.378 1.740 ( 1.829 1.629 0.726) 2.554 1.816 ( 0.049 2.169 0.070) 2.171 1.877 ( 1.358 -1.141 0.098) 1.776 1.891 ( 0.560 -0.635 -0.423) 0.947 1.930 ( 0.098 -0.855 2.750) 2.881 1.975 ( -4.545 3.516 1.092) 5.849 2.043 ( -1.292 -2.149 0.396) 2.539 2.057 ( -1.454 -2.773 0.175) 3.136 2.070 ( -0.615 0.360 -2.291) 2.399 2.110 ( 1.269 1.125 -0.567) 1.788 2.111 ( 0.195 -0.407 3.731) 3.758 2.196 ( -0.628 2.471 -3.837) 4.607 2.241 ( -0.246 2.592 -0.799) 2.723 2.270 ( -0.408 -2.910 1.883) 3.490 2.281 ( -0.678 -0.804 -0.854) 1.355 2.319 ( -0.041 -1.135 1.369) 1.779 2.365 ( -0.101 1.336 1.391) 1.932 2.405 ( -0.325 -1.641 -0.430) 1.728 2.439 ( -0.142 -0.472 -0.081) 0.499 2.468 ( 1.135 -0.301 -1.615) 1.997 2.514 ( -0.912 -1.202 1.421) 2.073 2.536 ( 0.494 0.450 -0.211) 0.701 2.558 ( 1.657 0.298 -0.468) 1.748 2.590 ( -1.825 -0.831 -1.001) 2.241 2.633 ( 0.772 3.537 -0.161) 3.624 2.650 ( -1.754 0.976 -1.372) 2.431 2.658 ( -1.130 1.457 -0.371) 1.881 2.722 ( -1.419 -0.219 -2.436) 2.827 2.741 ( -0.568 1.255 0.240) 1.398 2.747 ( -2.918 0.004 1.539) 3.299 2.754 ( -0.607 0.374 1.535) 1.693 2.774 ( 0.174 -0.130 0.009) 0.217 2.824 ( 1.332 -0.538 -0.873) 1.681 2.860 ( -1.345 3.114 -2.502) 4.215 2.897 ( 0.842 1.276 -0.881) 1.765 2.900 ( -0.940 -0.856 -0.414) 1.337 2.927 ( -0.303 0.639 1.933) 2.059 2.970 ( 0.557 -0.627 0.113) 0.846 3.007 ( -0.811 -0.151 1.096) 1.372 3.055 ( -2.318 -2.581 0.854) 3.573 3.078 ( 2.091 -0.620 1.412) 2.598 3.135 ( -0.793 1.910 -1.401) 2.498 3.144 ( -1.988 2.706 1.085) 3.528 3.176 ( -0.024 -1.674 -1.328) 2.137 3.202 ( -2.118 0.220 1.196) 2.442 3.206 ( -1.138 -0.252 -0.338) 1.213 3.248 ( -0.113 -1.712 0.371) 1.755 3.268 ( -0.360 -0.889 2.060) 2.272 3.279 ( 0.858 0.344 1.181) 1.500 3.346 ( 1.386 1.187 -0.963) 2.063 3.393 ( -0.433 1.049 1.946) 2.252 3.401 ( -0.578 1.116 0.241) 1.279 3.462 ( 0.948 -0.143 -0.353) 1.022 3.478 ( 0.596 0.267 -0.665) 0.932 3.505 ( 3.296 0.774 -2.566) 4.248 3.529 ( -1.411 0.555 0.305) 1.546 3.614 ( 0.643 0.738 0.395) 1.056 3.694 ( 1.516 -2.245 0.472) 2.749 3.792 ( 0.191 -0.882 -2.171) 2.352 3.829 ( 0.287 -1.341 -0.180) 1.383 3.893 ( -1.394 2.389 1.622) 3.207 3.994 ( -0.089 -1.578 0.446) 1.642 4.007 ( 4.297 -4.536 -0.632) 6.280 4.045 ( 2.082 -0.791 -0.619) 2.312 4.067 ( 2.144 0.026 0.611) 2.230 4.165 ( 0.318 -0.500 -0.199) 0.625 4.442 ( -3.896 -4.115 -1.155) 5.783 ======================= Grid point 7 (6/44) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 6.810 4.788 0.140) 8.326 0.590 ( 9.007 0.504 -0.938) 9.070 0.753 ( 0.622 -0.119 0.581) 0.859 0.788 ( -0.528 0.008 1.824) 1.899 0.815 ( -2.647 -2.143 -1.393) 3.679 0.882 ( -2.336 -0.616 3.790) 4.494 0.915 ( -1.054 -0.082 -3.589) 3.742 0.963 ( -1.125 -0.356 -3.273) 3.480 0.980 ( -0.427 1.580 0.800) 1.821 0.992 ( -3.601 -0.841 -0.383) 3.718 1.031 ( -1.608 1.575 -0.597) 2.329 1.066 ( 1.403 0.184 0.739) 1.596 1.109 ( 3.645 2.731 3.151) 5.538 1.151 ( 2.944 2.102 0.456) 3.646 1.205 ( -0.367 0.967 -1.527) 1.844 1.218 ( 3.628 1.801 -0.433) 4.074 1.305 ( 2.337 -2.005 -2.176) 3.770 1.345 ( 1.987 -1.225 0.253) 2.348 1.373 ( 1.702 0.184 5.039) 5.322 1.394 ( -2.172 -1.333 -2.908) 3.867 1.428 ( -0.005 -3.323 -0.376) 3.345 1.453 ( -1.762 -3.839 -0.706) 4.282 1.510 ( -0.222 0.109 0.367) 0.442 1.533 ( 0.901 -0.858 1.037) 1.619 1.562 ( 5.594 -3.157 -1.598) 6.620 1.633 ( -0.379 -1.347 -1.213) 1.851 1.641 ( 1.455 -1.461 -0.173) 2.070 1.655 ( 1.100 -6.618 0.641) 6.739 1.719 ( -3.625 1.043 -1.041) 3.913 1.750 ( -0.183 -0.786 1.482) 1.688 1.829 ( 1.335 3.221 0.918) 3.605 1.860 ( -2.037 3.057 0.233) 3.681 1.903 ( 0.969 -0.711 0.720) 1.401 1.937 ( 1.476 2.220 2.359) 3.560 1.985 ( 0.830 -1.697 0.161) 1.896 2.016 ( -0.684 -0.622 -0.081) 0.928 2.044 ( 0.716 -1.232 -1.800) 2.296 2.067 ( 0.243 -3.917 0.026) 3.925 2.103 ( -0.512 1.197 0.952) 1.613 2.140 ( 1.110 2.450 1.019) 2.876 2.178 ( -2.206 0.547 -3.260) 3.974 2.225 ( -1.319 -0.833 1.318) 2.042 2.226 ( -0.754 0.673 -0.301) 1.054 2.286 ( 0.807 -1.027 -0.664) 1.465 2.321 ( -0.515 -3.825 0.435) 3.884 2.382 ( 0.106 0.688 0.029) 0.697 2.408 ( 0.331 0.037 -0.380) 0.506 2.442 ( 1.249 -0.825 1.603) 2.194 2.484 ( -0.678 1.229 -0.324) 1.440 2.507 ( 0.872 -0.326 0.744) 1.192 2.547 ( 0.013 0.077 -0.504) 0.510 2.551 ( -1.190 -1.376 -1.803) 2.561 2.580 ( -0.608 0.850 1.403) 1.750 2.618 ( -2.148 0.547 -1.781) 2.844 2.625 ( 0.209 2.636 -1.726) 3.158 2.633 ( -0.286 3.286 0.622) 3.356 2.664 ( -1.546 3.130 1.396) 3.760 2.716 ( 0.258 -0.177 -1.611) 1.641 2.745 ( -0.068 0.192 -0.372) 0.424 2.752 ( -0.212 -1.195 2.861) 3.108 2.788 ( 0.413 -0.387 -0.986) 1.137 2.828 ( -0.637 -0.201 -1.181) 1.357 2.872 ( 0.239 -1.251 -1.240) 1.778 2.875 ( 0.972 -0.583 0.596) 1.281 2.892 ( 0.110 2.596 0.517) 2.649 2.950 ( 0.802 2.257 1.284) 2.717 2.970 ( 0.486 -3.826 -0.691) 3.918 2.977 ( -2.894 -2.226 0.112) 3.653 3.010 ( -0.352 0.446 1.679) 1.772 3.079 ( -1.056 0.054 -0.764) 1.305 3.112 ( -0.818 2.624 0.074) 2.750 3.143 ( 0.178 0.299 -0.340) 0.487 3.151 ( -0.338 0.765 0.650) 1.059 3.160 ( -1.210 0.944 -0.609) 1.651 3.197 ( 0.072 -0.099 -0.521) 0.535 3.229 ( -0.757 0.926 0.607) 1.341 3.242 ( -1.447 2.737 0.507) 3.137 3.315 ( 0.760 -0.016 -0.209) 0.789 3.337 ( -1.924 4.520 1.173) 5.050 3.372 ( 1.518 1.354 0.978) 2.257 3.434 ( 1.008 -2.567 -0.036) 2.758 3.479 ( 0.738 -0.728 0.432) 1.123 3.497 ( 0.710 -1.177 0.699) 1.542 3.503 ( -1.072 -0.704 -1.262) 1.799 3.587 ( 3.049 0.016 -2.938) 4.234 3.624 ( 0.551 0.133 0.415) 0.703 3.706 ( -0.654 0.009 1.495) 1.632 3.773 ( -1.927 -0.811 -0.715) 2.210 3.841 ( 0.708 -1.822 -0.092) 1.956 3.859 ( -0.548 3.380 -0.231) 3.432 3.993 ( 0.506 -2.971 -0.345) 3.033 4.049 ( 0.376 -2.105 1.202) 2.453 4.066 ( 0.056 -1.141 -0.151) 1.153 4.126 ( -0.375 0.409 0.001) 0.555 4.167 ( 2.307 -1.069 -0.037) 2.543 4.375 ( -2.002 -6.458 -0.591) 6.787 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.000 10.779 0.000) 10.779 0.595 ( 0.000 12.751 0.000) 12.751 0.749 ( 0.000 4.526 0.000) 4.526 0.845 ( 0.000 1.291 0.000) 1.291 0.871 ( 0.000 -2.672 0.000) 2.672 0.895 ( 0.000 1.276 0.000) 1.276 0.928 ( 0.000 -1.175 0.000) 1.175 0.967 ( 0.000 -2.993 0.000) 2.993 0.976 ( 0.000 0.305 0.000) 0.305 0.990 ( 0.000 6.725 0.000) 6.725 1.080 ( 0.000 -1.060 0.000) 1.060 1.081 ( 0.000 1.489 0.000) 1.489 1.115 ( 0.000 0.947 0.000) 0.947 1.125 ( 0.000 1.597 0.000) 1.597 1.152 ( 0.000 0.308 0.000) 0.308 1.190 ( 0.000 -2.086 0.000) 2.086 1.242 ( 0.000 -2.203 0.000) 2.203 1.243 ( 0.000 -2.806 0.000) 2.806 1.251 ( 0.000 1.287 0.000) 1.287 1.364 ( 0.000 -0.915 0.000) 0.915 1.379 ( 0.000 0.930 0.000) 0.930 1.402 ( 0.000 -3.510 0.000) 3.510 1.420 ( 0.000 -1.602 0.000) 1.602 1.465 ( 0.000 -2.724 0.000) 2.724 1.484 ( 0.000 -1.166 0.000) 1.166 1.543 ( 0.000 -2.778 0.000) 2.778 1.580 ( 0.000 -1.230 0.000) 1.230 1.641 ( 0.000 -5.120 0.000) 5.120 1.674 ( 0.000 -1.004 0.000) 1.004 1.721 ( 0.000 -0.679 0.000) 0.679 1.815 ( 0.000 -0.338 0.000) 0.338 1.877 ( 0.000 -0.688 0.000) 0.688 1.885 ( 0.000 1.503 0.000) 1.503 1.892 ( 0.000 -0.049 0.000) 0.049 1.947 ( 0.000 -2.092 0.000) 2.092 2.028 ( 0.000 -1.138 0.000) 1.138 2.045 ( 0.000 -2.356 0.000) 2.356 2.062 ( 0.000 -2.440 0.000) 2.440 2.107 ( 0.000 -0.480 0.000) 0.480 2.140 ( 0.000 0.029 0.000) 0.029 2.198 ( 0.000 0.971 0.000) 0.971 2.220 ( 0.000 -0.969 0.000) 0.969 2.220 ( 0.000 -3.210 0.000) 3.210 2.290 ( 0.000 -1.163 0.000) 1.163 2.339 ( 0.000 2.785 0.000) 2.785 2.404 ( 0.000 -0.254 0.000) 0.254 2.423 ( 0.000 1.619 0.000) 1.619 2.444 ( 0.000 -0.553 0.000) 0.553 2.492 ( 0.000 -0.317 0.000) 0.317 2.505 ( 0.000 2.359 0.000) 2.359 2.537 ( 0.000 -1.234 0.000) 1.234 2.601 ( 0.000 1.571 0.000) 1.571 2.610 ( 0.000 1.289 0.000) 1.289 2.652 ( 0.000 2.385 0.000) 2.385 2.673 ( 0.000 -1.151 0.000) 1.151 2.701 ( 0.000 -1.068 0.000) 1.068 2.730 ( 0.000 1.798 0.000) 1.798 2.730 ( 0.000 -0.721 0.000) 0.721 2.749 ( 0.000 -0.454 0.000) 0.454 2.814 ( 0.000 2.034 0.000) 2.034 2.822 ( 0.000 -1.523 0.000) 1.523 2.851 ( 0.000 1.043 0.000) 1.043 2.878 ( 0.000 -0.581 0.000) 0.581 2.891 ( 0.000 -2.004 0.000) 2.004 2.895 ( 0.000 2.674 0.000) 2.674 2.954 ( 0.000 0.046 0.000) 0.046 2.984 ( 0.000 1.228 0.000) 1.228 2.990 ( 0.000 -3.863 0.000) 3.863 3.007 ( 0.000 0.855 0.000) 0.855 3.049 ( 0.000 2.235 0.000) 2.235 3.113 ( 0.000 -4.205 0.000) 4.205 3.128 ( 0.000 -0.493 0.000) 0.493 3.135 ( 0.000 -2.387 0.000) 2.387 3.195 ( 0.000 0.640 0.000) 0.640 3.223 ( 0.000 -3.761 0.000) 3.761 3.227 ( 0.000 -0.771 0.000) 0.771 3.288 ( 0.000 2.816 0.000) 2.816 3.319 ( 0.000 3.965 0.000) 3.965 3.334 ( 0.000 0.579 0.000) 0.579 3.402 ( 0.000 -0.157 0.000) 0.157 3.407 ( 0.000 2.505 0.000) 2.505 3.455 ( 0.000 0.684 0.000) 0.684 3.520 ( 0.000 2.550 0.000) 2.550 3.549 ( 0.000 1.614 0.000) 1.614 3.588 ( 0.000 1.696 0.000) 1.696 3.605 ( 0.000 -0.176 0.000) 0.176 3.657 ( 0.000 0.204 0.000) 0.204 3.766 ( 0.000 -3.295 0.000) 3.295 3.801 ( 0.000 0.295 0.000) 0.295 3.826 ( 0.000 -1.442 0.000) 1.442 3.922 ( 0.000 -1.196 0.000) 1.196 3.938 ( 0.000 -2.773 0.000) 2.773 4.094 ( 0.000 4.479 0.000) 4.479 4.104 ( 0.000 4.156 0.000) 4.156 4.151 ( 0.000 -0.620 0.000) 0.620 4.394 ( 0.000 -6.567 0.000) 6.567 ======================= Grid point 11 (8/44) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 2.279 10.137 0.986) 10.436 0.588 ( 2.959 9.928 -1.699) 10.498 0.769 ( 0.761 2.434 -0.197) 2.558 0.824 ( -1.282 1.603 0.665) 2.157 0.869 ( -1.122 1.017 1.745) 2.310 0.896 ( -0.742 -2.965 1.783) 3.538 0.933 ( 0.780 -1.130 -0.639) 1.514 0.943 ( -0.700 -0.088 1.545) 1.699 1.020 ( -2.404 0.459 -3.798) 4.518 1.043 ( 0.949 -0.359 0.782) 1.281 1.072 ( 1.221 1.018 -2.319) 2.812 1.081 ( 3.211 6.463 -0.428) 7.230 1.102 ( 1.081 -1.150 -0.168) 1.587 1.124 ( 0.783 1.748 0.976) 2.149 1.180 ( 0.455 -1.305 -0.574) 1.497 1.204 ( -1.365 -2.755 -0.608) 3.134 1.240 ( 2.279 0.347 -1.459) 2.728 1.252 ( 0.615 -2.051 -1.285) 2.498 1.281 ( 3.516 -2.708 1.699) 4.752 1.354 ( -0.029 0.292 2.202) 2.221 1.376 ( -0.201 -4.204 -0.181) 4.213 1.383 ( 0.571 -1.576 -1.495) 2.246 1.428 ( 0.665 -0.825 -0.701) 1.271 1.488 ( 0.560 -0.770 0.010) 0.952 1.503 ( 1.821 -1.876 0.725) 2.713 1.562 ( 0.091 -1.608 -0.895) 1.842 1.566 ( -0.355 -2.503 2.884) 3.836 1.607 ( -1.134 -2.266 -1.266) 2.833 1.712 ( 1.493 -2.242 -0.354) 2.717 1.732 ( 0.994 -1.153 0.696) 1.674 1.842 ( 1.831 0.140 0.610) 1.935 1.860 ( -0.331 1.666 -1.016) 1.979 1.904 ( 1.483 -0.365 -0.132) 1.533 1.927 ( 2.440 -0.562 1.356) 2.847 1.956 ( 1.019 -1.240 0.339) 1.641 2.015 ( -1.147 -0.292 -0.131) 1.191 2.055 ( -2.461 0.114 0.503) 2.515 2.065 ( 0.627 -1.245 -0.328) 1.432 2.083 ( 0.969 -0.688 1.332) 1.785 2.140 ( 0.096 -0.741 -0.173) 0.767 2.183 ( -0.786 -2.256 2.386) 3.376 2.216 ( -0.560 0.530 -2.498) 2.614 2.230 ( 0.133 -2.575 1.526) 2.996 2.289 ( -0.943 -0.150 -2.602) 2.772 2.340 ( -0.841 2.289 -0.812) 2.570 2.392 ( -0.058 0.312 1.517) 1.550 2.424 ( -1.300 1.750 1.370) 2.575 2.435 ( -1.646 1.176 -0.942) 2.232 2.460 ( 0.708 -0.572 -0.290) 0.955 2.510 ( -0.508 -0.623 -0.671) 1.047 2.526 ( -0.425 0.987 1.866) 2.153 2.568 ( -0.148 0.187 -2.713) 2.723 2.598 ( 0.452 1.814 -0.411) 1.914 2.664 ( -0.789 0.407 -0.480) 1.009 2.678 ( 1.158 1.245 -0.262) 1.720 2.698 ( 0.307 -0.840 -1.925) 2.123 2.721 ( 0.272 1.381 -0.786) 1.612 2.724 ( -0.905 -0.859 3.040) 3.286 2.750 ( -2.400 -0.723 -1.992) 3.201 2.778 ( -1.075 2.489 2.630) 3.777 2.809 ( -1.943 2.589 0.537) 3.281 2.828 ( -1.824 1.040 -0.635) 2.194 2.863 ( -0.860 -1.470 1.705) 2.410 2.878 ( 0.034 -3.002 -0.432) 3.033 2.895 ( 0.679 -0.906 1.725) 2.063 2.934 ( -1.713 0.515 -4.281) 4.639 2.992 ( -0.432 -0.509 0.402) 0.780 2.999 ( 0.476 0.529 1.177) 1.375 3.041 ( -1.129 0.212 1.576) 1.950 3.061 ( 2.011 0.519 0.704) 2.193 3.121 ( 2.167 -1.908 2.670) 3.932 3.147 ( 0.756 -0.372 -0.580) 1.023 3.169 ( 2.824 -1.156 -0.755) 3.143 3.188 ( -1.496 -0.549 1.954) 2.521 3.223 ( -0.143 -0.120 -1.479) 1.490 3.230 ( 0.141 -0.076 -0.962) 0.976 3.270 ( -1.879 2.490 -1.512) 3.467 3.306 ( -0.438 0.709 -0.003) 0.833 3.378 ( 3.374 1.486 0.004) 3.686 3.387 ( -0.240 0.526 0.283) 0.644 3.436 ( 0.184 0.657 -1.661) 1.795 3.450 ( -0.077 -0.708 1.326) 1.505 3.501 ( -1.939 2.258 -1.297) 3.246 3.540 ( -0.134 1.451 -0.269) 1.482 3.559 ( -1.186 2.498 0.758) 2.867 3.635 ( -0.720 0.569 0.175) 0.935 3.650 ( 3.499 -0.785 0.958) 3.712 3.769 ( -0.125 -2.343 -1.541) 2.807 3.795 ( -0.431 -1.047 -0.824) 1.400 3.880 ( 2.941 -3.863 -0.532) 4.884 3.948 ( 0.771 -0.713 2.322) 2.549 3.959 ( 1.737 -1.513 0.755) 2.424 4.083 ( -0.578 1.487 0.320) 1.628 4.087 ( -0.324 4.391 -0.896) 4.493 4.149 ( -0.542 -1.206 -0.690) 1.491 4.334 ( -4.698 -6.231 -0.187) 7.806 ======================= Grid point 12 (9/44) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 5.028 4.671 -0.977) 6.932 0.697 ( 4.543 5.650 -0.177) 7.252 0.759 ( -3.694 -0.751 0.855) 3.866 0.790 ( -0.639 3.465 1.451) 3.811 0.837 ( -1.415 2.434 0.072) 2.817 0.871 ( -0.348 -1.219 1.437) 1.916 0.919 ( -0.102 0.299 -1.006) 1.054 0.955 ( -1.325 0.325 -1.674) 2.160 0.972 ( -1.584 -0.674 -0.690) 1.854 1.004 ( -0.591 -0.238 0.190) 0.665 1.071 ( -0.132 3.055 0.109) 3.060 1.099 ( -0.932 2.272 -0.473) 2.501 1.156 ( 0.836 -1.956 0.918) 2.317 1.160 ( 1.723 0.306 1.356) 2.213 1.185 ( 0.076 1.680 0.268) 1.703 1.214 ( 1.816 -1.585 -2.950) 3.809 1.286 ( 2.473 -3.884 -2.021) 5.028 1.293 ( 0.792 -3.183 0.948) 3.414 1.319 ( -0.429 -3.872 3.666) 5.349 1.345 ( -1.403 -4.036 -1.057) 4.402 1.385 ( 2.079 -1.572 -2.491) 3.606 1.397 ( -0.376 -1.805 0.231) 1.858 1.481 ( 1.872 -1.813 0.392) 2.635 1.516 ( 0.703 -3.779 -1.172) 4.019 1.530 ( 1.934 -0.115 1.838) 2.670 1.551 ( 0.718 0.136 1.804) 1.946 1.575 ( -0.118 -1.693 -3.173) 3.599 1.619 ( 2.160 -1.025 0.749) 2.505 1.710 ( -1.539 -0.138 -0.649) 1.676 1.751 ( 0.557 -0.428 0.222) 0.737 1.870 ( 0.826 1.448 0.058) 1.668 1.883 ( 1.516 0.709 1.414) 2.191 1.942 ( 1.382 -1.654 -0.015) 2.155 1.974 ( 0.963 -1.174 1.431) 2.087 1.976 ( -0.065 0.824 1.911) 2.082 1.997 ( 0.293 3.827 0.020) 3.838 2.008 ( -0.769 0.323 -1.134) 1.407 2.062 ( -0.312 1.160 -1.499) 1.922 2.110 ( 0.762 0.091 2.120) 2.254 2.156 ( 0.770 -2.054 -1.260) 2.530 2.169 ( -0.914 -3.189 2.118) 3.936 2.183 ( -1.697 0.759 -2.730) 3.303 2.226 ( -0.552 -1.889 0.367) 2.002 2.237 ( -1.449 -1.499 -1.159) 2.386 2.326 ( 0.045 3.139 0.057) 3.140 2.398 ( 0.126 0.136 0.249) 0.310 2.425 ( -0.252 0.860 0.269) 0.936 2.437 ( 2.095 0.354 -0.300) 2.145 2.475 ( 0.791 -1.569 1.062) 2.054 2.496 ( -1.099 -1.228 -1.913) 2.525 2.523 ( 0.006 0.140 0.087) 0.165 2.538 ( -1.463 -0.668 0.160) 1.617 2.621 ( -1.515 -0.742 -2.176) 2.753 2.623 ( -0.449 1.861 -0.148) 1.920 2.679 ( -0.752 1.938 -0.946) 2.283 2.687 ( -0.823 1.845 -0.142) 2.025 2.702 ( -1.687 1.064 0.044) 1.995 2.727 ( -0.136 0.205 0.809) 0.846 2.737 ( 1.357 0.915 1.996) 2.581 2.756 ( 0.623 0.939 2.149) 2.427 2.787 ( 0.112 1.312 -0.666) 1.476 2.825 ( -0.312 -0.187 0.196) 0.413 2.843 ( -0.081 -1.121 0.803) 1.381 2.880 ( -0.644 -0.392 -0.947) 1.211 2.904 ( 0.188 0.321 -0.867) 0.943 2.913 ( 0.761 -1.268 0.107) 1.483 2.963 ( -1.153 0.873 -1.038) 1.780 3.000 ( -0.529 -2.109 2.127) 3.041 3.042 ( 0.388 3.688 1.434) 3.976 3.066 ( -0.447 0.431 0.289) 0.685 3.136 ( -0.445 -0.628 0.777) 1.094 3.155 ( -1.137 0.079 -0.294) 1.177 3.170 ( 0.578 1.183 -1.426) 1.941 3.184 ( -1.150 1.714 -0.776) 2.205 3.220 ( 0.209 1.231 0.032) 1.249 3.242 ( 2.109 0.615 -0.248) 2.210 3.281 ( 0.539 0.657 0.740) 1.127 3.304 ( 0.584 0.529 0.200) 0.813 3.369 ( -0.370 -1.835 -1.003) 2.124 3.406 ( -1.588 0.891 -0.158) 1.827 3.432 ( -2.095 1.329 -1.327) 2.813 3.449 ( 0.395 -2.563 1.246) 2.877 3.463 ( 1.821 0.876 -0.031) 2.021 3.514 ( -1.786 1.056 0.024) 2.075 3.607 ( 3.430 1.804 -1.471) 4.145 3.639 ( 0.597 1.451 0.387) 1.616 3.700 ( 0.262 -0.628 1.553) 1.695 3.743 ( -1.905 -2.158 -0.724) 2.968 3.808 ( 1.619 -0.641 -1.265) 2.152 3.912 ( 0.127 -3.266 0.287) 3.281 3.936 ( -1.146 1.808 1.054) 2.386 3.984 ( 0.754 -2.871 0.853) 3.088 4.068 ( -0.461 0.450 -0.359) 0.738 4.119 ( -0.810 -0.912 -0.247) 1.245 4.131 ( 1.947 -1.597 0.050) 2.518 4.242 ( -2.904 -5.894 -0.426) 6.584 ======================= Grid point 15 (10/44) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 0.000 -6.874 0.000) 6.874 0.706 ( 0.000 6.874 0.000) 6.874 0.804 ( 0.000 -6.839 0.000) 6.839 0.804 ( 0.000 6.839 0.000) 6.839 0.887 ( 0.000 -2.578 0.000) 2.578 0.887 ( 0.000 2.578 0.000) 2.578 0.922 ( 0.000 -0.334 0.000) 0.334 0.922 ( 0.000 0.334 0.000) 0.334 1.004 ( 0.000 -2.708 0.000) 2.708 1.004 ( 0.000 2.708 0.000) 2.708 1.068 ( 0.000 -0.114 0.000) 0.114 1.068 ( 0.000 0.114 0.000) 0.114 1.133 ( 0.000 -0.963 0.000) 0.963 1.133 ( 0.000 0.963 0.000) 0.963 1.178 ( 0.000 -0.703 0.000) 0.703 1.178 ( 0.000 0.703 0.000) 0.703 1.219 ( 0.000 -0.663 0.000) 0.663 1.219 ( 0.000 0.663 0.000) 0.663 1.302 ( 0.000 -3.469 0.000) 3.469 1.302 ( 0.000 3.469 0.000) 3.469 1.378 ( 0.000 -0.210 0.000) 0.210 1.378 ( 0.000 0.210 0.000) 0.210 1.468 ( 0.000 -0.502 0.000) 0.502 1.468 ( 0.000 0.502 0.000) 0.502 1.489 ( 0.000 -5.240 0.000) 5.240 1.489 ( 0.000 5.240 0.000) 5.240 1.539 ( 0.000 -4.295 0.000) 4.295 1.539 ( 0.000 4.295 0.000) 4.295 1.690 ( 0.000 -2.012 0.000) 2.012 1.690 ( 0.000 2.012 0.000) 2.012 1.834 ( 0.000 -1.889 0.000) 1.889 1.834 ( 0.000 1.889 0.000) 1.889 1.901 ( 0.000 -0.153 0.000) 0.153 1.901 ( 0.000 0.153 0.000) 0.153 1.970 ( 0.000 -3.428 0.000) 3.428 1.970 ( 0.000 3.428 0.000) 3.428 2.026 ( 0.000 -1.105 0.000) 1.105 2.026 ( 0.000 1.105 0.000) 1.105 2.110 ( 0.000 -1.572 0.000) 1.572 2.110 ( 0.000 1.572 0.000) 1.572 2.199 ( 0.000 -0.518 0.000) 0.518 2.199 ( 0.000 0.518 0.000) 0.518 2.254 ( 0.000 -2.725 0.000) 2.725 2.254 ( 0.000 2.725 0.000) 2.725 2.388 ( 0.000 -1.680 0.000) 1.680 2.388 ( 0.000 1.680 0.000) 1.680 2.442 ( 0.000 -0.058 0.000) 0.058 2.442 ( 0.000 0.058 0.000) 0.058 2.498 ( 0.000 -1.073 0.000) 1.073 2.498 ( 0.000 1.073 0.000) 1.073 2.578 ( 0.000 -3.550 0.000) 3.550 2.578 ( 0.000 3.550 0.000) 3.550 2.650 ( 0.000 -2.298 0.000) 2.298 2.650 ( 0.000 2.298 0.000) 2.298 2.683 ( 0.000 -0.478 0.000) 0.478 2.683 ( 0.000 0.478 0.000) 0.478 2.726 ( 0.000 -0.483 0.000) 0.483 2.726 ( 0.000 0.483 0.000) 0.483 2.778 ( 0.000 -2.339 0.000) 2.339 2.778 ( 0.000 2.339 0.000) 2.339 2.845 ( 0.000 -1.715 0.000) 1.715 2.845 ( 0.000 1.715 0.000) 1.715 2.877 ( 0.000 -0.666 0.000) 0.666 2.877 ( 0.000 0.666 0.000) 0.666 2.917 ( 0.000 -1.746 0.000) 1.746 2.917 ( 0.000 1.746 0.000) 1.746 2.997 ( 0.000 -0.032 0.000) 0.032 2.997 ( 0.000 0.032 0.000) 0.032 3.019 ( 0.000 -4.247 0.000) 4.247 3.019 ( 0.000 4.247 0.000) 4.247 3.123 ( 0.000 -0.139 0.000) 0.139 3.123 ( 0.000 0.139 0.000) 0.139 3.133 ( 0.000 -4.718 0.000) 4.718 3.133 ( 0.000 4.718 0.000) 4.718 3.213 ( 0.000 -0.885 0.000) 0.885 3.213 ( 0.000 0.885 0.000) 0.885 3.327 ( 0.000 -1.273 0.000) 1.273 3.327 ( 0.000 1.273 0.000) 1.273 3.384 ( 0.000 -1.937 0.000) 1.937 3.384 ( 0.000 1.937 0.000) 1.937 3.450 ( 0.000 -1.456 0.000) 1.456 3.450 ( 0.000 1.456 0.000) 1.456 3.558 ( 0.000 -0.814 0.000) 0.814 3.558 ( 0.000 0.814 0.000) 0.814 3.610 ( 0.000 -0.102 0.000) 0.102 3.610 ( 0.000 0.102 0.000) 0.102 3.689 ( 0.000 -3.349 0.000) 3.349 3.689 ( 0.000 3.349 0.000) 3.349 3.805 ( 0.000 -0.430 0.000) 0.430 3.805 ( 0.000 0.430 0.000) 0.430 3.910 ( 0.000 -0.181 0.000) 0.181 3.910 ( 0.000 0.181 0.000) 0.181 4.129 ( 0.000 -1.401 0.000) 1.401 4.129 ( 0.000 1.401 0.000) 1.401 4.249 ( 0.000 -7.552 0.000) 7.552 4.249 ( 0.000 7.552 0.000) 7.552 ======================= Grid point 17 (11/44) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.756 -2.898 -0.124) 2.998 0.711 ( 0.756 2.898 -0.124) 2.998 0.804 ( -0.314 -4.768 -0.082) 4.779 0.804 ( -0.314 4.768 -0.082) 4.779 0.890 ( -0.070 -3.116 1.751) 3.575 0.890 ( -0.070 3.116 1.751) 3.575 0.922 ( 0.271 -1.347 0.726) 1.554 0.922 ( 0.271 1.347 0.726) 1.554 1.032 ( -1.732 -0.967 -1.430) 2.446 1.032 ( -1.732 0.967 -1.430) 2.446 1.082 ( 3.569 -1.174 -1.636) 4.098 1.082 ( 3.569 1.174 -1.636) 4.098 1.131 ( 0.103 -2.315 0.237) 2.330 1.131 ( 0.103 2.315 0.237) 2.330 1.173 ( 0.315 -1.125 -0.178) 1.182 1.173 ( 0.315 1.125 -0.178) 1.182 1.226 ( 0.879 -3.201 -0.447) 3.349 1.226 ( 0.879 3.201 -0.447) 3.349 1.284 ( -0.822 -2.434 -0.095) 2.570 1.284 ( -0.822 2.434 -0.095) 2.570 1.359 ( -0.869 -0.233 -0.083) 0.903 1.359 ( -0.869 0.233 -0.083) 0.903 1.481 ( -0.560 -3.057 -0.191) 3.113 1.481 ( -0.560 3.057 -0.191) 3.113 1.513 ( 1.919 -2.762 -1.460) 3.666 1.513 ( 1.919 2.762 -1.460) 3.666 1.548 ( 1.395 -2.736 1.890) 3.606 1.548 ( 1.395 2.736 1.890) 3.606 1.708 ( 1.413 -1.568 0.662) 2.212 1.708 ( 1.413 1.568 0.662) 2.212 1.862 ( 2.206 -1.271 0.393) 2.576 1.862 ( 2.206 1.271 0.393) 2.576 1.906 ( 0.333 -1.127 -0.205) 1.192 1.906 ( 0.333 1.127 -0.205) 1.192 1.979 ( 1.019 -2.454 -0.385) 2.685 1.979 ( 1.019 2.454 -0.385) 2.685 2.049 ( 1.849 -0.398 -0.193) 1.901 2.049 ( 1.849 0.398 -0.193) 1.901 2.098 ( -1.159 -1.992 0.758) 2.426 2.098 ( -1.159 1.992 0.758) 2.426 2.176 ( -0.941 -1.780 1.314) 2.404 2.176 ( -0.941 1.780 1.314) 2.404 2.262 ( -0.624 -2.274 -1.509) 2.800 2.262 ( -0.624 2.274 -1.509) 2.800 2.387 ( -0.117 -1.467 0.002) 1.472 2.387 ( -0.117 1.467 0.002) 1.472 2.437 ( -0.525 -1.002 1.232) 1.673 2.437 ( -0.525 1.002 1.232) 1.673 2.478 ( -1.140 -2.051 -2.336) 3.311 2.478 ( -1.140 2.051 -2.336) 3.311 2.567 ( -2.075 -1.090 0.413) 2.380 2.567 ( -2.075 1.090 0.413) 2.380 2.642 ( 2.163 -2.281 -0.736) 3.229 2.642 ( 2.163 2.281 -0.736) 3.229 2.692 ( -1.038 -1.702 -1.047) 2.252 2.692 ( -1.038 1.702 -1.047) 2.252 2.705 ( -0.281 -1.037 1.892) 2.176 2.705 ( -0.281 1.037 1.892) 2.176 2.800 ( -1.665 -3.174 -0.375) 3.604 2.800 ( -1.665 3.174 -0.375) 3.604 2.829 ( 0.446 -1.811 1.722) 2.538 2.829 ( 0.446 1.811 1.722) 2.538 2.860 ( -0.811 -1.184 1.468) 2.053 2.860 ( -0.811 1.184 1.468) 2.053 2.886 ( -0.300 -3.719 -0.966) 3.854 2.886 ( -0.300 3.719 -0.966) 3.854 2.994 ( -1.824 -1.460 -1.043) 2.558 2.994 ( -1.824 1.460 -1.043) 2.558 3.060 ( 2.451 -1.744 1.533) 3.376 3.060 ( 2.451 1.744 1.533) 3.376 3.139 ( 1.451 -2.255 0.933) 2.839 3.139 ( 1.451 2.255 0.933) 2.839 3.150 ( 1.544 -1.136 -0.419) 1.962 3.150 ( 1.544 1.136 -0.419) 1.962 3.228 ( 0.267 -0.253 -0.919) 0.990 3.228 ( 0.267 0.253 -0.919) 0.990 3.309 ( -1.082 -0.654 -1.225) 1.760 3.309 ( -1.082 0.654 -1.225) 1.760 3.392 ( 0.555 -0.286 -0.181) 0.649 3.392 ( 0.555 0.286 -0.181) 0.649 3.442 ( -0.892 -0.102 -0.036) 0.898 3.442 ( -0.892 0.102 -0.036) 0.898 3.547 ( -1.436 -1.166 -0.284) 1.872 3.547 ( -1.436 1.166 -0.284) 1.872 3.606 ( 0.594 -1.949 0.988) 2.264 3.606 ( 0.594 1.949 0.988) 2.264 3.698 ( 1.021 -3.703 -0.830) 3.930 3.698 ( 1.021 3.703 -0.830) 3.930 3.809 ( 0.424 -2.377 0.102) 2.417 3.809 ( 0.424 2.377 0.102) 2.417 3.941 ( 1.897 -0.251 0.548) 1.990 3.941 ( 1.897 0.251 0.548) 1.990 4.117 ( -1.012 -1.768 -0.348) 2.067 4.117 ( -1.012 1.768 -0.348) 2.067 4.203 ( -3.491 -6.479 0.037) 7.360 4.203 ( -3.491 6.479 0.037) 7.360 ======================= Grid point 19 (12/44) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.255 -2.479 0.778) 2.611 0.728 ( 0.255 2.479 0.778) 2.611 0.803 ( 0.766 -4.304 -1.276) 4.554 0.803 ( 0.766 4.304 -1.276) 4.554 0.866 ( -1.742 -1.129 1.164) 2.380 0.866 ( -1.742 1.129 1.164) 2.380 0.941 ( 0.794 -2.602 -0.870) 2.856 0.941 ( 0.794 2.602 -0.870) 2.856 0.992 ( -0.806 -1.610 0.420) 1.849 0.992 ( -0.806 1.610 0.420) 1.849 1.120 ( 0.529 -1.523 -0.180) 1.623 1.120 ( 0.529 1.523 -0.180) 1.623 1.138 ( -0.004 -3.239 -0.325) 3.255 1.138 ( -0.004 3.239 -0.325) 3.255 1.191 ( 0.992 -1.484 1.546) 2.361 1.191 ( 0.992 1.484 1.546) 2.361 1.233 ( -1.351 -1.894 -1.880) 2.991 1.233 ( -1.351 1.894 -1.880) 2.991 1.299 ( 2.188 -2.009 0.976) 3.127 1.299 ( 2.188 2.009 0.976) 3.127 1.355 ( -0.106 -1.365 -0.823) 1.597 1.355 ( -0.106 1.365 -0.823) 1.597 1.473 ( -0.036 -1.560 -0.045) 1.561 1.473 ( -0.036 1.560 -0.045) 1.561 1.535 ( 0.606 -1.845 -1.746) 2.612 1.535 ( 0.606 1.845 -1.746) 2.612 1.593 ( 1.949 -1.531 0.783) 2.600 1.593 ( 1.949 1.531 0.783) 2.600 1.730 ( 0.332 -1.513 1.105) 1.903 1.730 ( 0.332 1.513 1.105) 1.903 1.896 ( 0.355 -2.378 0.353) 2.430 1.896 ( 0.355 2.378 0.353) 2.430 1.926 ( 1.315 -2.088 0.093) 2.469 1.926 ( 1.315 2.088 0.093) 2.469 2.012 ( 1.799 -1.567 -0.956) 2.570 2.012 ( 1.799 1.567 -0.956) 2.570 2.053 ( -1.185 -2.390 1.532) 3.077 2.053 ( -1.185 2.390 1.532) 3.077 2.119 ( 2.749 -0.844 0.235) 2.885 2.119 ( 2.749 0.844 0.235) 2.885 2.164 ( -0.460 -2.958 1.130) 3.199 2.164 ( -0.460 2.958 1.130) 3.199 2.210 ( -3.102 -1.520 -2.387) 4.199 2.210 ( -3.102 1.520 -2.387) 4.199 2.385 ( 0.154 -1.572 0.061) 1.581 2.385 ( 0.154 1.572 0.061) 1.581 2.439 ( 0.376 -1.376 0.969) 1.725 2.439 ( 0.376 1.376 0.969) 1.725 2.464 ( -0.262 -1.142 -2.672) 2.918 2.464 ( -0.262 1.142 -2.672) 2.918 2.534 ( -0.564 -0.435 1.663) 1.809 2.534 ( -0.564 0.435 1.663) 1.809 2.614 ( -2.778 -0.769 -1.344) 3.181 2.614 ( -2.778 0.769 -1.344) 3.181 2.712 ( 0.382 -1.125 0.386) 1.249 2.712 ( 0.382 1.125 0.386) 1.249 2.722 ( 0.951 -0.559 0.204) 1.121 2.722 ( 0.951 0.559 0.204) 1.121 2.757 ( 0.439 -1.171 1.042) 1.628 2.757 ( 0.439 1.171 1.042) 1.628 2.817 ( -1.163 -1.404 0.374) 1.861 2.817 ( -1.163 1.404 0.374) 1.861 2.855 ( -0.803 -1.235 0.205) 1.487 2.855 ( -0.803 1.235 0.205) 1.487 2.914 ( 1.848 -1.628 0.928) 2.632 2.914 ( 1.848 1.628 0.928) 2.632 2.956 ( -0.809 -1.548 -0.600) 1.847 2.956 ( -0.809 1.548 -0.600) 1.847 3.092 ( 0.459 -2.281 0.930) 2.506 3.092 ( 0.459 2.281 0.930) 2.506 3.129 ( -1.011 -2.150 -0.048) 2.377 3.129 ( -1.011 2.150 -0.048) 2.377 3.200 ( 1.020 -1.324 -1.659) 2.355 3.200 ( 1.020 1.324 -1.659) 2.355 3.233 ( 0.585 -1.665 0.843) 1.956 3.233 ( 0.585 1.665 0.843) 1.956 3.304 ( 1.254 -1.301 -1.247) 2.195 3.304 ( 1.254 1.301 -1.247) 2.195 3.375 ( -2.646 -2.606 -0.190) 3.719 3.375 ( -2.646 2.606 -0.190) 3.719 3.427 ( 0.102 -0.332 0.600) 0.694 3.427 ( 0.102 0.332 0.600) 0.694 3.513 ( -0.991 -1.621 -0.606) 1.994 3.513 ( -0.991 1.621 -0.606) 1.994 3.648 ( 2.457 -1.470 0.335) 2.883 3.648 ( 2.457 1.470 0.335) 2.883 3.701 ( -0.914 -1.507 -0.273) 1.783 3.701 ( -0.914 1.507 -0.273) 1.783 3.832 ( 0.981 -3.149 0.278) 3.310 3.832 ( 0.981 3.149 0.278) 3.310 3.958 ( -0.238 -0.231 0.431) 0.544 3.958 ( -0.238 0.231 0.431) 0.544 4.087 ( -1.209 -1.590 -0.234) 2.011 4.087 ( -1.209 1.590 -0.234) 2.011 4.149 ( -0.924 -3.061 -0.107) 3.200 4.149 ( -0.924 3.061 -0.107) 3.200 ======================= Grid point 35 (13/44) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( -2.428 0.000 12.465) 12.700 0.255 ( -0.552 0.000 12.965) 12.977 0.403 ( 0.854 0.000 19.117) 19.136 0.727 ( 3.356 0.000 -11.048) 11.547 0.756 ( 0.898 0.000 -4.675) 4.761 0.841 ( -0.291 0.000 -1.126) 1.163 0.853 ( -2.099 0.000 -4.568) 5.027 0.962 ( -3.010 0.000 -0.569) 3.063 0.974 ( 1.279 0.000 1.345) 1.856 1.021 ( 1.245 0.000 -0.430) 1.317 1.063 ( -2.898 0.000 2.747) 3.993 1.100 ( -0.107 0.000 -3.788) 3.790 1.137 ( -4.929 0.000 0.910) 5.012 1.149 ( -0.147 0.000 0.449) 0.472 1.150 ( -0.119 0.000 3.569) 3.571 1.236 ( 3.009 0.000 2.751) 4.077 1.251 ( 2.066 0.000 2.283) 3.079 1.265 ( 5.322 0.000 -2.052) 5.704 1.303 ( -2.554 0.000 -6.691) 7.162 1.348 ( 3.772 0.000 1.234) 3.968 1.362 ( -0.924 0.000 -1.918) 2.130 1.439 ( -2.483 0.000 1.587) 2.947 1.466 ( -3.548 0.000 -5.913) 6.896 1.537 ( 1.412 0.000 1.149) 1.820 1.564 ( 0.915 0.000 -2.681) 2.833 1.608 ( -1.506 0.000 -1.228) 1.943 1.661 ( 1.914 0.000 2.225) 2.935 1.688 ( -1.020 0.000 0.401) 1.096 1.693 ( 0.127 0.000 1.462) 1.467 1.720 ( 0.269 0.000 0.841) 0.883 1.764 ( 0.657 0.000 -1.218) 1.384 1.874 ( 1.221 0.000 -1.087) 1.635 1.893 ( 0.438 0.000 0.610) 0.751 1.969 ( -0.907 0.000 -4.990) 5.072 2.080 ( 0.388 0.000 2.461) 2.491 2.088 ( -0.127 0.000 2.751) 2.754 2.098 ( -1.697 0.000 0.866) 1.905 2.124 ( 0.370 0.000 2.405) 2.434 2.150 ( 2.269 0.000 1.020) 2.488 2.177 ( 1.472 0.000 2.491) 2.893 2.208 ( -0.400 0.000 -0.101) 0.413 2.249 ( -2.668 0.000 -0.103) 2.670 2.270 ( -1.857 0.000 0.679) 1.978 2.302 ( 0.130 0.000 0.160) 0.206 2.349 ( -0.526 0.000 -0.704) 0.879 2.363 ( 0.432 0.000 -2.887) 2.919 2.420 ( 3.970 0.000 -3.035) 4.997 2.480 ( 0.749 0.000 0.407) 0.852 2.493 ( -1.141 0.000 0.565) 1.273 2.509 ( -2.708 0.000 -1.687) 3.191 2.553 ( 0.205 0.000 -1.201) 1.218 2.559 ( 1.564 0.000 1.279) 2.020 2.590 ( 0.231 0.000 0.398) 0.461 2.632 ( 0.126 0.000 -1.651) 1.656 2.674 ( -2.460 0.000 -0.181) 2.467 2.678 ( 1.711 0.000 0.838) 1.905 2.711 ( 0.260 0.000 1.126) 1.156 2.728 ( 0.482 0.000 2.134) 2.188 2.760 ( -1.039 0.000 -0.707) 1.257 2.792 ( -0.557 0.000 0.814) 0.986 2.815 ( -3.398 0.000 -0.308) 3.412 2.825 ( 0.178 0.000 2.273) 2.280 2.865 ( -0.252 0.000 1.264) 1.289 2.883 ( 0.897 0.000 -1.424) 1.684 2.904 ( 0.037 0.000 1.345) 1.345 2.930 ( 0.964 0.000 4.375) 4.479 2.988 ( 0.854 0.000 -2.868) 2.992 3.013 ( 1.078 0.000 -0.935) 1.427 3.047 ( -1.268 0.000 -2.522) 2.823 3.053 ( 1.156 0.000 -1.199) 1.666 3.103 ( -0.183 0.000 2.681) 2.688 3.172 ( -2.399 0.000 -0.655) 2.487 3.199 ( 0.347 0.000 1.277) 1.323 3.208 ( 0.001 0.000 1.299) 1.299 3.243 ( 5.720 0.000 -0.708) 5.763 3.256 ( -0.557 0.000 0.826) 0.996 3.279 ( -0.109 0.000 -1.445) 1.450 3.309 ( 0.825 0.000 -1.059) 1.342 3.345 ( 1.457 0.000 1.467) 2.068 3.360 ( 1.868 0.000 1.290) 2.270 3.381 ( -0.748 0.000 -1.263) 1.468 3.413 ( -0.402 0.000 -1.283) 1.345 3.458 ( 0.262 0.000 0.662) 0.711 3.507 ( -2.760 0.000 0.901) 2.903 3.517 ( 3.096 0.000 -2.780) 4.161 3.557 ( -2.237 0.000 -0.471) 2.286 3.727 ( 0.491 0.000 2.155) 2.210 3.795 ( -0.730 0.000 -0.400) 0.832 3.841 ( -0.481 0.000 0.389) 0.619 3.876 ( 1.078 0.000 -0.790) 1.336 3.989 ( -0.800 0.000 0.609) 1.005 4.013 ( -0.351 0.000 -0.440) 0.562 4.033 ( -0.103 0.000 0.045) 0.112 4.094 ( -0.655 0.000 -2.083) 2.184 4.244 ( 0.591 0.000 2.037) 2.122 4.313 ( -3.276 0.000 -0.958) 3.413 ======================= Grid point 36 (14/44) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 9.667 0.000 1.886) 9.849 0.403 ( 10.933 0.000 6.543) 12.741 0.667 ( 12.328 0.000 6.210) 13.804 0.724 ( -2.681 0.000 -11.348) 11.660 0.802 ( 3.357 0.000 0.754) 3.441 0.827 ( -0.103 0.000 -5.114) 5.115 0.841 ( -1.497 0.000 0.249) 1.518 0.884 ( -1.746 0.000 -2.255) 2.852 0.989 ( -0.989 0.000 2.272) 2.478 1.028 ( 0.177 0.000 -1.049) 1.064 1.037 ( -1.515 0.000 -3.287) 3.619 1.068 ( -2.119 0.000 -1.601) 2.655 1.088 ( 1.146 0.000 3.782) 3.952 1.152 ( 1.859 0.000 0.059) 1.860 1.156 ( -0.403 0.000 3.670) 3.692 1.261 ( -0.753 0.000 -1.258) 1.466 1.265 ( -0.254 0.000 0.686) 0.732 1.332 ( 0.294 0.000 1.300) 1.333 1.339 ( 5.533 0.000 -2.998) 6.293 1.387 ( 0.477 0.000 3.908) 3.936 1.391 ( 3.847 0.000 -3.400) 5.135 1.435 ( 1.193 0.000 0.219) 1.213 1.443 ( 2.580 0.000 -4.894) 5.532 1.574 ( -0.435 0.000 -1.182) 1.260 1.580 ( 2.236 0.000 1.782) 2.859 1.595 ( 1.564 0.000 -2.184) 2.686 1.661 ( -2.624 0.000 3.917) 4.715 1.690 ( 0.616 0.000 0.372) 0.720 1.730 ( 2.490 0.000 1.161) 2.748 1.747 ( 1.067 0.000 -1.884) 2.165 1.793 ( 1.274 0.000 -3.670) 3.885 1.872 ( -0.528 0.000 1.417) 1.512 1.944 ( 4.616 0.000 1.809) 4.958 1.980 ( 1.793 0.000 -6.503) 6.745 2.038 ( -6.470 0.000 4.931) 8.135 2.041 ( -3.182 0.000 1.034) 3.346 2.056 ( -1.986 0.000 3.084) 3.669 2.109 ( -1.956 0.000 5.940) 6.254 2.115 ( -1.033 0.000 2.760) 2.947 2.165 ( -0.727 0.000 1.939) 2.071 2.182 ( -1.720 0.000 -1.261) 2.133 2.193 ( 0.392 0.000 1.617) 1.664 2.298 ( -0.410 0.000 0.459) 0.615 2.301 ( 3.903 0.000 -1.178) 4.077 2.365 ( 1.834 0.000 1.282) 2.238 2.389 ( 1.224 0.000 -3.582) 3.785 2.425 ( -3.645 0.000 4.673) 5.926 2.455 ( -0.736 0.000 0.242) 0.775 2.464 ( -0.317 0.000 0.574) 0.656 2.486 ( -1.266 0.000 -3.184) 3.426 2.563 ( -0.586 0.000 -1.347) 1.469 2.566 ( -1.765 0.000 -0.680) 1.891 2.602 ( -0.405 0.000 0.533) 0.669 2.602 ( 1.778 0.000 4.145) 4.510 2.637 ( -2.430 0.000 5.125) 5.672 2.651 ( -0.119 0.000 -1.952) 1.955 2.688 ( -3.335 0.000 -3.249) 4.656 2.698 ( -0.579 0.000 1.299) 1.422 2.735 ( -2.490 0.000 -0.286) 2.507 2.761 ( 0.737 0.000 0.668) 0.995 2.780 ( 2.924 0.000 0.484) 2.964 2.811 ( -0.968 0.000 -0.303) 1.015 2.856 ( -0.924 0.000 1.543) 1.799 2.904 ( 1.223 0.000 1.655) 2.058 2.906 ( -0.576 0.000 3.476) 3.524 2.949 ( -1.541 0.000 -3.387) 3.721 2.954 ( -0.347 0.000 1.593) 1.630 3.024 ( -1.854 0.000 -5.131) 5.456 3.027 ( -0.852 0.000 -1.299) 1.554 3.044 ( -1.563 0.000 -1.549) 2.201 3.108 ( -0.207 0.000 1.087) 1.107 3.155 ( -1.615 0.000 -1.133) 1.973 3.176 ( -1.224 0.000 0.998) 1.579 3.186 ( -2.360 0.000 -0.348) 2.385 3.226 ( -2.071 0.000 1.256) 2.422 3.250 ( -2.718 0.000 -0.331) 2.738 3.319 ( 0.775 0.000 -0.814) 1.124 3.327 ( 0.059 0.000 3.579) 3.580 3.366 ( 2.369 0.000 -4.127) 4.759 3.367 ( -1.169 0.000 -0.077) 1.172 3.420 ( 2.418 0.000 -2.039) 3.163 3.423 ( 1.217 0.000 3.372) 3.585 3.462 ( 1.215 0.000 -1.279) 1.764 3.473 ( -2.570 0.000 -1.994) 3.253 3.489 ( 0.195 0.000 -1.751) 1.762 3.601 ( 1.937 0.000 0.144) 1.942 3.757 ( 1.614 0.000 3.213) 3.595 3.796 ( 0.706 0.000 -0.593) 0.922 3.848 ( 0.875 0.000 -0.210) 0.900 3.859 ( -1.968 0.000 0.446) 2.018 4.013 ( -0.828 0.000 1.396) 1.623 4.047 ( 4.995 0.000 -0.423) 5.013 4.053 ( 2.790 0.000 -0.057) 2.791 4.085 ( -0.203 0.000 -1.879) 1.890 4.221 ( -2.553 0.000 2.993) 3.934 4.364 ( 2.739 0.000 -6.381) 6.944 ======================= Grid point 37 (15/44) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 10.583 0.000 -3.092) 11.025 0.624 ( 7.403 0.000 1.418) 7.538 0.662 ( -2.977 0.000 -7.675) 8.232 0.757 ( -1.979 0.000 -1.444) 2.450 0.786 ( -0.578 0.000 -6.047) 6.075 0.794 ( -4.432 0.000 -5.087) 6.746 0.866 ( 3.015 0.000 -6.422) 7.094 0.915 ( 2.899 0.000 3.185) 4.306 0.955 ( -3.647 0.000 -2.099) 4.207 0.993 ( -0.235 0.000 -2.242) 2.254 1.017 ( -0.065 0.000 -0.100) 0.119 1.087 ( -0.802 0.000 1.955) 2.113 1.127 ( -1.879 0.000 1.975) 2.726 1.145 ( 3.226 0.000 1.935) 3.762 1.239 ( -0.305 0.000 2.990) 3.006 1.245 ( 4.426 0.000 1.610) 4.710 1.263 ( 1.505 0.000 1.034) 1.826 1.376 ( 3.084 0.000 -1.664) 3.504 1.395 ( 0.105 0.000 -0.122) 0.161 1.422 ( 0.094 0.000 -3.088) 3.089 1.447 ( 1.132 0.000 1.646) 1.998 1.486 ( 4.255 0.000 1.140) 4.405 1.501 ( 1.373 0.000 -1.663) 2.156 1.566 ( -1.857 0.000 3.038) 3.560 1.576 ( -0.123 0.000 -1.740) 1.744 1.637 ( 0.091 0.000 3.792) 3.793 1.657 ( 2.270 0.000 0.567) 2.339 1.728 ( 3.353 0.000 -0.311) 3.368 1.731 ( -2.401 0.000 2.768) 3.664 1.756 ( 0.026 0.000 -3.030) 3.030 1.801 ( 0.085 0.000 -0.156) 0.178 1.887 ( 2.157 0.000 1.742) 2.772 1.939 ( -2.946 0.000 3.778) 4.791 1.956 ( -4.380 0.000 0.365) 4.395 1.993 ( -1.359 0.000 0.605) 1.488 2.027 ( 1.477 0.000 -4.699) 4.926 2.060 ( 0.528 0.000 -1.132) 1.249 2.089 ( -1.119 0.000 -1.169) 1.618 2.111 ( 3.716 0.000 7.030) 7.952 2.148 ( -0.913 0.000 0.127) 0.922 2.148 ( -0.309 0.000 1.534) 1.565 2.209 ( 0.621 0.000 2.220) 2.305 2.283 ( -0.772 0.000 -0.897) 1.183 2.324 ( -4.742 0.000 6.253) 7.848 2.357 ( 0.291 0.000 -2.872) 2.886 2.402 ( 0.294 0.000 3.338) 3.350 2.412 ( 1.010 0.000 -1.679) 1.959 2.448 ( 0.849 0.000 0.437) 0.955 2.461 ( 0.435 0.000 -1.722) 1.776 2.466 ( 0.067 0.000 0.578) 0.582 2.550 ( -1.552 0.000 -1.209) 1.967 2.555 ( -0.040 0.000 0.285) 0.288 2.565 ( 0.476 0.000 -1.269) 1.355 2.622 ( -2.130 0.000 -0.448) 2.176 2.630 ( -1.522 0.000 0.423) 1.580 2.641 ( 0.894 0.000 5.352) 5.426 2.655 ( 1.377 0.000 4.159) 4.381 2.715 ( 0.742 0.000 -0.568) 0.935 2.727 ( 3.110 0.000 1.473) 3.441 2.748 ( -1.889 0.000 0.048) 1.889 2.806 ( -0.390 0.000 0.292) 0.487 2.806 ( -0.187 0.000 -4.445) 4.449 2.850 ( 1.323 0.000 -0.344) 1.367 2.862 ( -2.385 0.000 -1.976) 3.098 2.898 ( -1.231 0.000 0.679) 1.406 2.927 ( -0.547 0.000 1.191) 1.310 2.968 ( -0.164 0.000 -4.912) 4.915 3.005 ( -1.018 0.000 -1.032) 1.449 3.022 ( 3.487 0.000 -1.354) 3.741 3.031 ( -0.024 0.000 -1.354) 1.354 3.104 ( -1.174 0.000 1.376) 1.809 3.108 ( 0.003 0.000 0.630) 0.630 3.137 ( -3.363 0.000 -0.654) 3.426 3.140 ( -0.920 0.000 -3.179) 3.310 3.181 ( -1.504 0.000 -0.730) 1.672 3.187 ( -1.708 0.000 -0.394) 1.753 3.289 ( -4.351 0.000 2.795) 5.171 3.298 ( -1.897 0.000 3.971) 4.401 3.341 ( 0.959 0.000 1.702) 1.954 3.388 ( -0.620 0.000 -3.565) 3.619 3.445 ( 0.496 0.000 1.158) 1.260 3.455 ( -0.092 0.000 -3.599) 3.600 3.489 ( -0.018 0.000 -1.915) 1.915 3.491 ( 3.135 0.000 -2.368) 3.929 3.540 ( 4.494 0.000 -1.247) 4.664 3.605 ( -1.263 0.000 -0.089) 1.266 3.768 ( -0.453 0.000 3.725) 3.752 3.810 ( 0.545 0.000 0.730) 0.911 3.814 ( -1.853 0.000 2.352) 2.994 3.871 ( 1.004 0.000 -0.565) 1.152 4.033 ( 2.355 0.000 1.985) 3.080 4.086 ( 0.258 0.000 -1.179) 1.207 4.088 ( -0.101 0.000 1.074) 1.079 4.154 ( -2.761 0.000 3.977) 4.842 4.155 ( 3.715 0.000 -1.417) 3.976 4.379 ( -0.439 0.000 -6.190) 6.206 ======================= Grid point 38 (16/44) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -10.224 0.000 -0.335) 10.230 0.592 ( -4.191 0.000 -3.288) 5.326 0.662 ( -2.940 0.000 -2.864) 4.104 0.740 ( 2.484 0.000 -4.253) 4.925 0.765 ( 2.706 0.000 -7.169) 7.663 0.820 ( 2.188 0.000 -4.962) 5.423 0.880 ( -1.024 0.000 -4.310) 4.430 0.929 ( 1.986 0.000 -4.678) 5.083 0.986 ( 2.923 0.000 4.942) 5.742 1.015 ( -1.049 0.000 -0.639) 1.228 1.024 ( 2.371 0.000 0.235) 2.383 1.069 ( -3.640 0.000 -0.324) 3.654 1.104 ( 3.147 0.000 2.119) 3.794 1.133 ( -0.624 0.000 -1.005) 1.183 1.188 ( -4.577 0.000 6.656) 8.078 1.271 ( -2.062 0.000 -0.331) 2.089 1.301 ( 0.384 0.000 2.430) 2.460 1.375 ( -1.313 0.000 0.127) 1.320 1.382 ( -5.459 0.000 1.524) 5.668 1.416 ( -0.289 0.000 -7.371) 7.376 1.431 ( -2.832 0.000 0.465) 2.870 1.526 ( 0.522 0.000 5.695) 5.719 1.528 ( 1.757 0.000 -0.625) 1.865 1.556 ( -1.616 0.000 -3.673) 4.013 1.585 ( 1.404 0.000 2.980) 3.295 1.635 ( -2.005 0.000 0.988) 2.235 1.668 ( -0.257 0.000 1.934) 1.951 1.677 ( -0.361 0.000 -0.907) 0.976 1.751 ( -0.475 0.000 -0.078) 0.482 1.765 ( 0.356 0.000 -0.088) 0.366 1.820 ( 0.091 0.000 3.529) 3.530 1.848 ( -3.778 0.000 -1.198) 3.963 1.895 ( -1.012 0.000 2.042) 2.279 1.965 ( 3.360 0.000 0.645) 3.422 1.997 ( 1.370 0.000 -0.422) 1.434 2.016 ( -1.045 0.000 -2.501) 2.711 2.031 ( -0.987 0.000 2.011) 2.240 2.090 ( 0.484 0.000 -0.526) 0.714 2.114 ( -0.658 0.000 3.604) 3.664 2.148 ( -0.082 0.000 0.499) 0.506 2.199 ( -1.284 0.000 0.400) 1.345 2.234 ( -0.351 0.000 3.442) 3.460 2.243 ( 3.451 0.000 2.229) 4.108 2.295 ( 0.938 0.000 0.506) 1.065 2.345 ( -1.405 0.000 -4.041) 4.278 2.404 ( -0.130 0.000 2.163) 2.167 2.422 ( 0.698 0.000 -0.230) 0.735 2.444 ( -1.564 0.000 1.323) 2.049 2.465 ( 1.068 0.000 -1.328) 1.704 2.497 ( 2.005 0.000 0.399) 2.044 2.545 ( 1.015 0.000 -0.136) 1.024 2.570 ( -1.601 0.000 -0.775) 1.778 2.574 ( 1.296 0.000 2.017) 2.397 2.599 ( -0.414 0.000 1.420) 1.479 2.611 ( 1.524 0.000 1.403) 2.071 2.651 ( 0.102 0.000 1.244) 1.248 2.687 ( 1.989 0.000 4.237) 4.681 2.720 ( -0.476 0.000 -1.037) 1.141 2.734 ( 0.132 0.000 0.464) 0.482 2.776 ( -0.310 0.000 -0.211) 0.375 2.793 ( -0.618 0.000 -0.555) 0.831 2.810 ( 1.345 0.000 0.881) 1.608 2.849 ( 0.657 0.000 -2.865) 2.939 2.860 ( -0.114 0.000 0.163) 0.198 2.894 ( 0.578 0.000 -1.042) 1.192 2.902 ( 0.710 0.000 -2.765) 2.855 2.970 ( -1.103 0.000 -1.629) 1.967 2.998 ( 0.565 0.000 -1.459) 1.565 3.037 ( 0.125 0.000 -1.860) 1.864 3.065 ( 0.735 0.000 0.397) 0.836 3.104 ( 0.935 0.000 -1.925) 2.140 3.116 ( 0.905 0.000 0.371) 0.978 3.118 ( 1.255 0.000 0.593) 1.389 3.155 ( 2.259 0.000 -1.908) 2.957 3.177 ( -0.926 0.000 0.283) 0.968 3.181 ( 2.964 0.000 -2.681) 3.997 3.240 ( 1.384 0.000 0.360) 1.430 3.262 ( -1.124 0.000 3.957) 4.113 3.344 ( -3.149 0.000 1.401) 3.446 3.365 ( 1.103 0.000 2.553) 2.781 3.431 ( -2.199 0.000 -2.000) 2.973 3.455 ( 0.227 0.000 -1.773) 1.788 3.465 ( -1.739 0.000 -3.366) 3.789 3.542 ( 0.870 0.000 -0.204) 0.893 3.562 ( -1.683 0.000 -3.600) 3.974 3.618 ( 1.622 0.000 0.057) 1.623 3.747 ( -1.373 0.000 4.110) 4.333 3.805 ( 1.325 0.000 1.763) 2.206 3.828 ( 1.050 0.000 0.371) 1.113 3.879 ( -0.392 0.000 0.580) 0.700 4.040 ( -2.460 0.000 0.729) 2.565 4.082 ( 0.181 0.000 1.344) 1.356 4.090 ( 0.038 0.000 -0.727) 0.728 4.138 ( 1.698 0.000 4.083) 4.422 4.161 ( -3.183 0.000 -1.421) 3.486 4.392 ( 1.791 0.000 -5.966) 6.229 ======================= Grid point 39 (17/44) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( -9.310 0.000 3.815) 10.061 0.412 ( -10.504 0.000 7.204) 12.737 0.649 ( 2.243 0.000 -10.379) 10.619 0.662 ( -11.355 0.000 5.180) 12.481 0.771 ( -3.339 0.000 -0.292) 3.352 0.848 ( -0.066 0.000 -3.741) 3.741 0.914 ( -2.591 0.000 -5.677) 6.241 0.915 ( 3.461 0.000 -0.885) 3.573 0.978 ( 1.064 0.000 -3.143) 3.318 1.015 ( -0.793 0.000 2.350) 2.481 1.068 ( 3.570 0.000 -2.071) 4.127 1.081 ( 2.778 0.000 4.473) 5.266 1.149 ( 2.176 0.000 1.684) 2.752 1.167 ( -1.603 0.000 3.119) 3.507 1.173 ( 2.117 0.000 1.493) 2.591 1.233 ( -5.755 0.000 0.251) 5.760 1.236 ( 2.587 0.000 -1.217) 2.859 1.271 ( -3.892 0.000 -0.775) 3.968 1.278 ( -5.097 0.000 4.046) 6.508 1.375 ( -2.518 0.000 -5.009) 5.606 1.387 ( -1.644 0.000 -4.322) 4.624 1.509 ( -1.481 0.000 2.529) 2.931 1.519 ( -1.648 0.000 -4.673) 4.955 1.540 ( -4.037 0.000 -0.140) 4.040 1.559 ( 0.644 0.000 -1.818) 1.929 1.633 ( 2.005 0.000 4.149) 4.608 1.645 ( -2.126 0.000 -1.199) 2.441 1.686 ( 0.084 0.000 0.518) 0.525 1.726 ( -1.653 0.000 1.193) 2.038 1.749 ( -2.100 0.000 0.671) 2.205 1.782 ( -2.138 0.000 0.214) 2.149 1.829 ( 1.883 0.000 -1.589) 2.464 1.891 ( 0.164 0.000 0.026) 0.167 2.000 ( -1.181 0.000 -2.593) 2.849 2.037 ( 2.796 0.000 2.569) 3.797 2.045 ( 4.168 0.000 -0.419) 4.189 2.083 ( 3.739 0.000 3.845) 5.363 2.105 ( 1.136 0.000 1.929) 2.239 2.115 ( 2.467 0.000 7.069) 7.487 2.148 ( 0.365 0.000 1.279) 1.330 2.166 ( -1.713 0.000 0.446) 1.770 2.215 ( 0.026 0.000 0.029) 0.039 2.297 ( 0.442 0.000 -0.938) 1.037 2.311 ( -1.385 0.000 -2.047) 2.471 2.340 ( 2.507 0.000 2.430) 3.491 2.393 ( -1.005 0.000 0.588) 1.164 2.394 ( -2.693 0.000 0.235) 2.703 2.449 ( 1.378 0.000 -0.030) 1.378 2.492 ( 1.369 0.000 1.576) 2.087 2.519 ( -0.752 0.000 1.422) 1.609 2.554 ( -0.368 0.000 -1.401) 1.449 2.558 ( 0.585 0.000 -2.160) 2.238 2.583 ( 0.286 0.000 1.373) 1.403 2.624 ( 2.183 0.000 -0.498) 2.239 2.637 ( -0.275 0.000 -1.769) 1.790 2.657 ( 1.651 0.000 3.127) 3.536 2.716 ( 1.642 0.000 1.100) 1.977 2.721 ( -0.708 0.000 0.889) 1.136 2.740 ( -1.575 0.000 -1.060) 1.898 2.759 ( 2.332 0.000 0.416) 2.369 2.789 ( 0.633 0.000 1.294) 1.441 2.856 ( 0.118 0.000 0.775) 0.784 2.864 ( 0.116 0.000 1.031) 1.038 2.865 ( 2.215 0.000 2.751) 3.532 2.903 ( -0.203 0.000 -0.951) 0.972 2.930 ( 0.427 0.000 0.894) 0.990 2.981 ( 1.938 0.000 -0.968) 2.166 2.990 ( -0.874 0.000 -2.740) 2.876 3.039 ( 0.287 0.000 -2.685) 2.701 3.084 ( -1.149 0.000 -2.304) 2.574 3.123 ( 3.462 0.000 0.028) 3.462 3.128 ( -0.471 0.000 2.170) 2.220 3.162 ( 2.962 0.000 -0.672) 3.038 3.189 ( 1.441 0.000 -1.054) 1.785 3.231 ( 4.448 0.000 0.273) 4.456 3.254 ( -0.310 0.000 1.785) 1.812 3.260 ( -1.976 0.000 1.570) 2.524 3.278 ( 2.871 0.000 -0.496) 2.914 3.279 ( 0.656 0.000 -1.582) 1.713 3.368 ( -1.015 0.000 1.571) 1.870 3.394 ( -0.294 0.000 0.233) 0.375 3.432 ( -1.066 0.000 -2.352) 2.583 3.454 ( -0.186 0.000 -0.943) 0.962 3.503 ( -1.673 0.000 -2.420) 2.942 3.574 ( 0.484 0.000 -2.759) 2.801 3.589 ( -3.665 0.000 2.877) 4.659 3.731 ( -0.288 0.000 1.813) 1.836 3.831 ( -1.447 0.000 -0.429) 1.510 3.841 ( 1.449 0.000 -0.146) 1.457 3.861 ( -0.942 0.000 1.612) 1.867 4.015 ( 0.622 0.000 0.411) 0.746 4.050 ( -4.276 0.000 -0.129) 4.278 4.055 ( -2.182 0.000 -0.034) 2.182 4.102 ( -0.350 0.000 -1.623) 1.660 4.200 ( 3.045 0.000 2.616) 4.014 4.413 ( -1.287 0.000 -6.960) 7.078 ======================= Grid point 40 (18/44) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 0.065 9.370 7.446) 11.968 0.386 ( -2.210 11.515 7.169) 13.743 0.574 ( 1.473 10.975 6.324) 12.752 0.752 ( 2.335 2.130 -8.874) 9.420 0.761 ( -0.399 3.005 -3.079) 4.321 0.851 ( -0.645 0.218 -4.841) 4.889 0.887 ( 0.472 2.619 -0.348) 2.684 0.963 ( 0.476 0.006 1.123) 1.220 0.987 ( -1.737 1.493 -0.318) 2.313 1.031 ( -0.602 -1.003 0.943) 1.503 1.061 ( -2.561 1.254 0.670) 2.929 1.081 ( -0.329 -1.041 -2.071) 2.341 1.125 ( -2.297 -0.345 1.019) 2.537 1.137 ( 0.300 -2.270 4.270) 4.846 1.187 ( 2.288 -0.628 0.408) 2.407 1.202 ( -1.263 -0.263 -0.312) 1.327 1.243 ( 1.616 -1.325 0.808) 2.240 1.269 ( 3.548 0.589 -0.989) 3.730 1.289 ( -0.555 -2.106 -6.036) 6.417 1.334 ( 1.455 -0.528 -0.202) 1.561 1.383 ( -0.055 0.984 -0.634) 1.172 1.409 ( -3.979 -1.675 -1.678) 4.632 1.443 ( 0.421 -1.112 -3.217) 3.430 1.503 ( 0.911 -2.791 1.321) 3.220 1.558 ( -1.367 -1.410 -1.600) 2.533 1.571 ( 1.071 -3.158 -0.754) 3.419 1.609 ( -1.192 -4.905 1.265) 5.204 1.671 ( -0.924 -2.312 -3.377) 4.195 1.697 ( 1.618 1.438 0.930) 2.356 1.736 ( 0.554 1.164 -0.178) 1.301 1.818 ( 1.024 2.496 0.954) 2.862 1.872 ( 0.324 -0.982 1.529) 1.846 1.877 ( 0.088 -0.784 0.302) 0.844 1.929 ( 0.132 -0.729 -1.824) 1.968 2.047 ( 1.588 -2.497 1.611) 3.369 2.078 ( -0.067 -1.488 1.707) 2.266 2.084 ( -1.064 -3.928 1.998) 4.533 2.102 ( -0.684 -0.968 0.003) 1.185 2.127 ( -0.484 -1.229 2.384) 2.726 2.175 ( -0.118 0.847 0.158) 0.870 2.199 ( 0.710 -1.635 0.570) 1.871 2.224 ( 0.413 -0.755 1.227) 1.498 2.256 ( -0.475 -0.201 -1.530) 1.615 2.299 ( 0.787 -0.889 -1.299) 1.759 2.342 ( 0.300 -0.435 -0.295) 0.606 2.384 ( 2.320 -1.618 -2.647) 3.874 2.408 ( -1.128 -1.270 0.451) 1.757 2.430 ( -0.752 -1.613 0.110) 1.783 2.483 ( 1.027 -0.795 -2.322) 2.660 2.506 ( -0.103 0.662 1.217) 1.389 2.529 ( -1.930 0.092 -1.762) 2.615 2.562 ( 0.738 -0.014 0.745) 1.049 2.622 ( 0.416 1.883 0.956) 2.152 2.648 ( 0.009 0.639 0.869) 1.079 2.680 ( -2.301 1.452 0.637) 2.794 2.702 ( -1.033 0.137 0.223) 1.065 2.710 ( 1.389 0.873 1.215) 2.041 2.748 ( -0.451 0.172 0.484) 0.683 2.762 ( 1.162 2.556 0.543) 2.860 2.787 ( -0.962 0.254 0.434) 1.086 2.827 ( 1.058 -0.681 1.775) 2.176 2.839 ( -2.556 -0.440 -0.738) 2.697 2.872 ( -1.063 0.392 -0.837) 1.409 2.888 ( -0.836 -0.460 1.427) 1.717 2.926 ( -1.837 3.207 1.201) 3.886 2.939 ( -1.270 -1.278 0.796) 1.970 2.953 ( 2.711 -2.090 -0.177) 3.428 2.985 ( 1.956 1.656 1.838) 3.154 3.023 ( 1.893 1.015 0.300) 2.169 3.105 ( 0.024 1.857 -1.749) 2.551 3.143 ( 1.724 -1.203 0.285) 2.121 3.160 ( -0.978 -1.134 0.508) 1.581 3.189 ( -0.701 -0.478 1.123) 1.408 3.208 ( 1.414 -2.398 1.589) 3.206 3.222 ( 0.430 0.965 -1.424) 1.773 3.245 ( -0.965 -0.838 -0.067) 1.280 3.264 ( 2.908 1.758 -0.455) 3.428 3.307 ( -1.828 -1.566 1.269) 2.721 3.319 ( 0.157 0.125 0.113) 0.230 3.375 ( 2.568 0.487 1.342) 2.938 3.422 ( -0.716 0.389 -2.197) 2.343 3.433 ( -1.401 1.425 2.232) 2.996 3.455 ( -1.618 2.359 -1.448) 3.207 3.490 ( -0.360 -0.159 0.429) 0.582 3.535 ( 1.802 1.325 -2.339) 3.237 3.584 ( -0.082 1.862 -1.471) 2.374 3.699 ( 0.587 -2.511 2.207) 3.394 3.788 ( -2.303 -0.580 -0.851) 2.523 3.820 ( -0.427 -1.247 0.764) 1.524 3.889 ( 2.988 -1.129 0.958) 3.335 3.924 ( -1.563 -2.963 -0.509) 3.388 3.976 ( 0.052 -1.863 -0.575) 1.950 4.028 ( -1.421 0.780 1.425) 2.158 4.071 ( 0.824 0.780 -0.413) 1.208 4.199 ( -0.232 0.073 4.902) 4.908 4.416 ( -0.805 0.245 -6.312) 6.368 ======================= Grid point 41 (19/44) ======================= q-point: ( 0.20 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 3.869 9.277 2.190) 10.287 0.451 ( 7.574 5.735 4.715) 10.606 0.705 ( 4.035 1.398 -1.019) 4.390 0.753 ( -1.038 2.388 -8.873) 9.247 0.803 ( 1.567 1.569 -0.608) 2.299 0.837 ( -0.973 1.647 -3.545) 4.028 0.902 ( -2.841 2.101 -1.846) 3.987 0.935 ( 4.129 6.024 2.237) 7.638 0.973 ( -1.855 -0.746 1.548) 2.529 1.009 ( -1.276 -1.280 -3.069) 3.562 1.036 ( 0.292 1.265 -1.500) 1.984 1.071 ( 1.316 -1.467 3.367) 3.901 1.095 ( -0.123 1.753 -0.123) 1.761 1.152 ( -1.205 -0.641 -0.488) 1.449 1.163 ( 1.003 -0.417 3.234) 3.411 1.251 ( -0.013 -1.761 -1.488) 2.306 1.277 ( 1.443 0.105 1.214) 1.888 1.304 ( 1.204 -3.789 -0.214) 3.981 1.316 ( 1.128 -0.817 -2.685) 3.025 1.361 ( 2.745 -1.704 1.295) 3.481 1.387 ( 3.172 -0.428 -2.069) 3.811 1.411 ( 2.431 -0.739 2.457) 3.534 1.469 ( 1.151 1.723 -5.240) 5.634 1.506 ( 0.146 -3.955 0.870) 4.052 1.553 ( 1.087 -2.339 0.648) 2.660 1.599 ( 0.858 -1.919 -1.229) 2.434 1.612 ( 1.639 -4.349 1.811) 4.988 1.649 ( -1.469 -1.850 -1.430) 2.762 1.724 ( 0.345 -2.053 -0.842) 2.246 1.766 ( 1.633 2.321 -0.114) 2.840 1.839 ( -0.022 1.576 0.175) 1.586 1.866 ( 0.527 -0.315 0.535) 0.815 1.920 ( 2.101 -2.057 1.599) 3.347 1.944 ( 1.867 -0.080 -1.146) 2.192 2.038 ( -1.242 -0.082 2.671) 2.947 2.051 ( -2.287 -0.758 0.421) 2.446 2.065 ( -2.672 -0.252 0.690) 2.771 2.084 ( 0.159 -0.607 1.530) 1.654 2.101 ( -0.236 -3.413 0.969) 3.555 2.154 ( -1.305 0.065 0.274) 1.335 2.194 ( 0.527 -0.255 1.854) 1.944 2.209 ( -3.015 3.109 0.724) 4.391 2.271 ( 1.548 -2.053 -1.412) 2.934 2.316 ( 0.833 -0.098 3.268) 3.374 2.361 ( -1.563 -1.627 -1.692) 2.820 2.379 ( 1.840 -0.057 0.397) 1.884 2.403 ( 0.749 -1.086 -1.732) 2.177 2.433 ( -1.171 -3.374 2.438) 4.324 2.458 ( -1.404 1.988 1.208) 2.717 2.503 ( -0.887 1.388 -2.004) 2.594 2.529 ( 1.625 -2.340 -1.355) 3.155 2.578 ( -0.370 0.077 3.890) 3.909 2.590 ( -0.661 0.275 0.904) 1.153 2.612 ( -2.273 1.456 -1.453) 3.066 2.662 ( 0.559 1.903 1.958) 2.787 2.665 ( -0.674 0.176 0.221) 0.730 2.699 ( -1.936 -1.117 -0.048) 2.236 2.714 ( -2.454 1.563 -1.517) 3.281 2.746 ( -1.497 1.966 0.590) 2.540 2.767 ( -0.275 2.034 -0.001) 2.053 2.799 ( -1.632 -0.071 -0.552) 1.724 2.809 ( 1.644 0.806 -0.509) 1.900 2.853 ( -0.740 -0.067 2.620) 2.723 2.893 ( -0.470 -1.738 1.074) 2.097 2.908 ( 0.456 0.936 -0.457) 1.137 2.953 ( 0.440 -0.212 0.731) 0.879 2.971 ( -1.016 1.515 0.096) 1.826 3.008 ( -0.226 0.154 -0.314) 0.416 3.069 ( -2.348 1.846 -1.158) 3.203 3.089 ( -0.591 3.703 -2.687) 4.613 3.110 ( 0.091 -2.055 2.420) 3.176 3.139 ( -1.243 -0.755 -2.570) 2.953 3.170 ( -3.215 1.874 1.256) 3.927 3.187 ( -2.912 -0.627 0.121) 2.981 3.224 ( -1.630 0.496 0.234) 1.719 3.244 ( 1.002 -2.203 -0.194) 2.428 3.289 ( 0.470 -0.373 -0.084) 0.606 3.323 ( 1.552 -0.626 -0.319) 1.704 3.351 ( 1.709 -1.606 2.097) 3.146 3.408 ( 0.041 0.179 0.204) 0.274 3.411 ( 0.155 1.165 0.561) 1.303 3.433 ( 1.493 1.342 -0.878) 2.191 3.446 ( 1.066 0.217 -1.466) 1.825 3.488 ( 0.475 0.811 -0.755) 1.205 3.514 ( -2.256 2.222 -1.509) 3.508 3.609 ( 0.773 0.652 -0.405) 1.089 3.736 ( 2.641 -2.104 3.425) 4.810 3.765 ( 0.256 -1.654 -0.794) 1.852 3.820 ( 0.220 -1.630 -0.538) 1.731 3.901 ( -1.223 0.288 -0.693) 1.435 3.980 ( 1.953 -0.833 -0.255) 2.138 4.021 ( 2.585 -2.571 0.366) 3.664 4.038 ( 4.234 -0.815 -0.177) 4.315 4.081 ( 0.476 0.408 0.309) 0.699 4.192 ( -0.938 -1.690 3.273) 3.801 4.367 ( -2.957 -1.370 -5.162) 6.105 ======================= Grid point 42 (20/44) ======================= q-point: ( 0.40 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 8.844 1.877 -3.555) 9.715 0.621 ( 6.297 1.644 0.961) 6.578 0.698 ( -2.815 2.788 -6.755) 7.831 0.738 ( -1.989 -0.998 -1.767) 2.841 0.769 ( -4.324 0.429 -2.438) 4.982 0.811 ( -0.405 1.014 -6.042) 6.139 0.881 ( 0.514 0.971 -3.794) 3.950 0.950 ( 1.251 2.378 0.289) 2.702 0.959 ( 0.793 0.707 1.178) 1.587 1.001 ( -0.364 0.667 -2.978) 3.073 1.027 ( -1.742 0.642 1.605) 2.454 1.062 ( -1.131 -0.539 0.720) 1.445 1.140 ( -0.785 0.546 1.612) 1.874 1.164 ( 0.100 0.430 -0.465) 0.641 1.211 ( 2.554 -2.200 -3.181) 4.634 1.257 ( 1.144 -0.089 1.256) 1.701 1.266 ( 1.959 -0.013 3.874) 4.341 1.329 ( 0.508 -3.603 -2.333) 4.323 1.381 ( 3.529 -0.097 2.126) 4.121 1.412 ( 0.108 -2.276 -2.024) 3.048 1.449 ( 1.438 -2.610 -1.156) 3.196 1.460 ( 0.055 -2.086 1.679) 2.678 1.505 ( 3.943 1.075 -1.059) 4.222 1.532 ( 1.508 -0.521 4.610) 4.878 1.566 ( -1.174 -2.231 0.506) 2.571 1.628 ( 0.691 -2.545 0.106) 2.639 1.641 ( 3.671 0.951 1.078) 3.943 1.664 ( 1.701 -6.169 0.300) 6.406 1.699 ( -2.864 -2.157 -0.898) 3.696 1.769 ( -0.820 1.730 -1.093) 2.205 1.846 ( 0.898 -2.125 2.291) 3.252 1.868 ( -0.564 4.562 -0.332) 4.609 1.950 ( 0.490 -1.360 2.048) 2.507 1.962 ( -2.195 0.534 -1.221) 2.568 1.985 ( -2.287 1.577 -0.189) 2.784 2.004 ( -0.455 -0.062 0.069) 0.465 2.061 ( 1.673 -1.922 2.035) 3.261 2.095 ( 0.218 -1.483 0.094) 1.502 2.122 ( 1.658 -0.754 4.363) 4.727 2.134 ( -1.505 0.829 -1.049) 2.013 2.165 ( 0.103 2.134 -0.678) 2.241 2.215 ( 1.281 0.446 2.460) 2.810 2.269 ( -0.507 -1.209 -0.330) 1.351 2.303 ( -3.151 -1.708 2.589) 4.421 2.342 ( 0.920 -3.239 3.408) 4.790 2.385 ( -1.554 1.284 1.038) 2.268 2.411 ( 0.213 -1.168 0.947) 1.519 2.442 ( 0.861 -0.360 -3.220) 3.353 2.458 ( 0.328 1.237 0.251) 1.304 2.495 ( 0.993 0.585 -0.771) 1.387 2.535 ( 0.224 -1.535 -1.399) 2.089 2.553 ( -1.096 0.847 -0.305) 1.418 2.583 ( 0.008 -0.155 -1.076) 1.088 2.623 ( -1.424 0.490 0.780) 1.696 2.632 ( 1.440 0.209 3.563) 3.849 2.649 ( -1.467 1.783 0.633) 2.394 2.669 ( -0.701 0.519 -1.216) 1.496 2.715 ( 0.886 0.444 1.158) 1.524 2.744 ( 1.065 0.463 0.709) 1.360 2.758 ( -0.742 1.926 1.103) 2.340 2.789 ( 1.265 -0.058 -0.107) 1.271 2.826 ( -0.624 -0.286 -1.483) 1.634 2.842 ( 0.762 1.424 0.098) 1.618 2.894 ( -0.062 -0.254 -0.253) 0.364 2.904 ( -0.570 0.354 -0.120) 0.682 2.929 ( -2.234 -0.899 -2.954) 3.811 2.954 ( -0.510 2.582 -0.001) 2.632 2.992 ( -1.066 -2.019 0.377) 2.314 3.013 ( -1.130 0.951 -0.867) 1.713 3.067 ( -0.052 -0.069 -0.402) 0.411 3.088 ( -1.444 1.947 -1.379) 2.788 3.113 ( -2.224 0.497 -0.290) 2.297 3.140 ( -1.187 -1.815 -1.433) 2.599 3.152 ( 0.789 1.199 -0.105) 1.439 3.179 ( -0.690 3.000 -2.034) 3.689 3.234 ( -1.439 2.355 -0.694) 2.846 3.286 ( -0.452 -0.471 3.324) 3.387 3.334 ( -0.970 1.377 1.897) 2.537 3.352 ( -0.017 1.114 0.379) 1.177 3.397 ( -0.886 0.296 0.004) 0.934 3.430 ( 1.495 -0.512 -0.099) 1.584 3.462 ( -1.621 0.524 -1.530) 2.290 3.473 ( 0.753 -0.762 -2.275) 2.515 3.492 ( 1.745 -0.472 -0.469) 1.867 3.539 ( 4.033 0.664 -1.275) 4.281 3.601 ( -1.034 0.228 -1.074) 1.508 3.753 ( -0.717 -1.255 1.992) 2.461 3.783 ( -0.238 -1.274 1.623) 2.077 3.844 ( 1.917 -1.109 0.180) 2.221 3.872 ( -0.762 2.041 1.223) 2.499 4.005 ( 1.646 -1.908 1.112) 2.754 4.062 ( 0.113 -1.374 -0.045) 1.379 4.081 ( -0.017 -1.924 1.593) 2.498 4.137 ( 0.555 -0.992 0.817) 1.400 4.156 ( 0.706 -0.847 -0.288) 1.140 4.315 ( -1.416 -5.372 -4.984) 7.464 ======================= Grid point 43 (21/44) ======================= q-point: (-0.40 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -9.697 1.862 -1.585) 10.000 0.627 ( -4.206 3.135 0.954) 5.332 0.660 ( -0.430 1.964 -7.211) 7.486 0.718 ( 6.081 -2.428 -5.276) 8.409 0.751 ( -1.396 0.080 -1.495) 2.047 0.830 ( 2.427 1.507 -3.975) 4.895 0.900 ( 1.434 0.823 -3.963) 4.294 0.952 ( -0.436 2.967 -3.135) 4.338 0.992 ( 0.419 0.057 -0.692) 0.811 1.011 ( 0.303 -0.260 2.210) 2.246 1.019 ( 1.466 0.100 1.680) 2.232 1.082 ( 3.340 -0.310 1.791) 3.803 1.103 ( -1.820 1.793 -0.020) 2.555 1.149 ( 0.210 1.218 -0.258) 1.262 1.214 ( -4.128 -0.655 0.048) 4.180 1.242 ( -0.407 -2.923 -2.145) 3.649 1.297 ( -0.824 0.760 1.493) 1.867 1.334 ( 1.031 -2.775 -0.404) 2.988 1.379 ( -4.419 -0.815 2.970) 5.386 1.409 ( -1.569 -1.480 -1.935) 2.898 1.450 ( -4.142 0.570 -1.542) 4.457 1.472 ( 0.660 -1.839 1.363) 2.382 1.503 ( 0.289 -3.763 2.078) 4.308 1.531 ( -0.124 -0.520 0.790) 0.954 1.585 ( -1.818 -2.670 2.540) 4.109 1.622 ( -0.444 -1.291 -0.591) 1.488 1.655 ( -1.859 -5.085 0.113) 5.415 1.662 ( 1.080 -3.404 0.903) 3.684 1.701 ( -0.021 0.737 -2.370) 2.483 1.748 ( -0.982 1.241 -0.663) 1.716 1.828 ( 0.625 1.795 1.997) 2.757 1.894 ( -1.325 2.246 0.571) 2.670 1.907 ( 0.127 -1.908 2.304) 2.994 1.922 ( -1.279 2.642 0.813) 3.046 1.984 ( 0.176 -1.917 0.676) 2.040 2.013 ( 0.365 0.481 -1.234) 1.374 2.051 ( -1.394 -2.186 -0.605) 2.662 2.099 ( -0.287 -2.025 1.163) 2.353 2.128 ( 0.619 1.525 -0.413) 1.697 2.132 ( 0.724 1.978 3.536) 4.116 2.212 ( 2.840 -0.790 0.853) 3.069 2.225 ( -2.096 0.505 1.097) 2.419 2.248 ( 1.291 -0.443 1.823) 2.277 2.295 ( 1.123 0.077 1.337) 1.748 2.338 ( -1.037 -2.280 1.293) 2.819 2.372 ( -0.854 -0.579 -0.524) 1.157 2.407 ( 0.071 -0.957 0.421) 1.048 2.436 ( -0.167 -0.063 0.665) 0.689 2.465 ( 0.439 -1.087 -1.783) 2.134 2.492 ( -0.693 0.735 0.141) 1.020 2.544 ( -0.555 -0.191 0.075) 0.592 2.574 ( 2.067 0.404 0.000) 2.106 2.602 ( 1.487 0.886 -2.272) 2.856 2.622 ( 0.882 2.016 2.390) 3.249 2.635 ( 1.845 1.619 0.027) 2.455 2.649 ( 0.219 0.390 0.441) 0.628 2.679 ( -1.152 -1.182 -0.057) 1.651 2.705 ( 1.679 1.425 2.767) 3.536 2.743 ( -1.365 0.040 0.621) 1.500 2.767 ( 0.399 -1.009 1.673) 1.994 2.797 ( -0.370 -0.047 -0.019) 0.373 2.837 ( 0.126 -0.307 -2.048) 2.075 2.866 ( 1.201 2.460 0.532) 2.789 2.876 ( -0.173 -0.970 -0.259) 1.018 2.892 ( 0.396 1.581 -0.809) 1.820 2.909 ( 0.578 0.229 -4.675) 4.716 2.954 ( -0.205 0.824 0.595) 1.037 2.992 ( 0.931 -0.520 0.877) 1.380 3.008 ( 1.014 -2.578 1.917) 3.369 3.070 ( -0.660 0.075 -1.999) 2.107 3.083 ( 0.199 1.221 -2.194) 2.519 3.105 ( 2.196 -1.496 -2.089) 3.380 3.119 ( 1.235 1.467 -1.246) 2.287 3.163 ( 0.027 1.127 1.051) 1.541 3.204 ( 1.572 1.914 -2.502) 3.520 3.223 ( 0.275 2.456 -1.523) 2.903 3.266 ( -0.662 0.410 4.259) 4.330 3.328 ( 1.522 5.518 0.554) 5.751 3.348 ( -2.046 -0.072 2.567) 3.283 3.379 ( 0.250 1.985 1.140) 2.303 3.418 ( -2.123 -1.071 -1.555) 2.841 3.452 ( -1.260 -1.094 -2.584) 3.076 3.471 ( 0.916 0.544 -0.703) 1.277 3.520 ( 0.058 -1.551 0.255) 1.573 3.575 ( -0.957 1.241 -3.669) 3.990 3.612 ( 1.394 -0.134 -0.096) 1.403 3.728 ( -1.358 -1.534 2.896) 3.547 3.782 ( 1.256 -1.572 0.243) 2.027 3.867 ( -0.222 0.747 1.128) 1.371 3.868 ( 0.063 1.088 1.009) 1.485 4.016 ( -2.033 -2.958 1.034) 3.736 4.040 ( -0.397 -3.492 0.770) 3.598 4.074 ( -0.276 -0.727 0.825) 1.134 4.138 ( -0.694 -0.205 1.045) 1.272 4.154 ( -0.586 -1.064 -0.787) 1.448 4.332 ( 2.632 -5.229 -4.626) 7.461 ======================= Grid point 44 (22/44) ======================= q-point: (-0.20 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -4.335 8.409 3.481) 10.081 0.477 ( -7.440 6.345 5.310) 11.127 0.671 ( -2.354 2.688 -4.139) 5.468 0.693 ( 0.260 2.100 -5.367) 5.769 0.810 ( -0.018 0.769 -2.607) 2.718 0.881 ( -1.950 2.482 -3.099) 4.424 0.900 ( -0.821 0.166 -2.346) 2.491 0.921 ( -0.086 2.204 -0.713) 2.318 1.004 ( 1.521 2.156 -1.522) 3.046 1.018 ( -0.505 -0.081 3.226) 3.266 1.060 ( 2.085 -0.107 -1.276) 2.447 1.069 ( 2.370 -1.745 1.489) 3.298 1.137 ( -2.050 -0.597 3.425) 4.036 1.162 ( 1.663 0.797 -0.692) 1.970 1.189 ( 1.470 1.268 1.854) 2.684 1.215 ( -2.663 -1.968 -0.159) 3.315 1.257 ( -2.898 -0.479 -0.292) 2.952 1.267 ( -0.793 0.752 1.563) 1.907 1.295 ( -4.739 1.580 1.484) 5.211 1.352 ( -3.681 -2.444 -4.157) 6.066 1.385 ( -0.367 -0.220 -3.780) 3.804 1.444 ( -0.729 -4.064 -1.594) 4.426 1.482 ( -0.608 -2.770 1.127) 3.052 1.532 ( -4.878 -1.731 0.478) 5.198 1.555 ( 0.437 -1.998 -0.618) 2.137 1.586 ( -0.406 -3.584 -1.072) 3.763 1.638 ( -0.777 -5.633 0.576) 5.715 1.676 ( -0.155 1.049 -0.565) 1.202 1.688 ( 0.024 -1.269 -0.580) 1.395 1.737 ( -0.369 0.865 0.321) 0.994 1.830 ( -1.909 2.859 1.278) 3.668 1.862 ( 0.043 1.774 -1.308) 2.204 1.893 ( -1.415 0.621 0.084) 1.548 1.926 ( 0.995 -2.950 1.998) 3.700 2.005 ( 1.312 -1.616 0.139) 2.086 2.048 ( 4.187 -0.208 0.561) 4.229 2.063 ( 2.474 -2.071 2.594) 4.139 2.088 ( -0.576 -2.632 1.350) 3.014 2.140 ( 0.998 0.670 2.692) 2.948 2.142 ( -0.943 -0.218 2.765) 2.929 2.188 ( -0.441 0.395 -1.103) 1.252 2.233 ( -0.679 1.446 -1.610) 2.268 2.290 ( 0.755 -1.969 -1.046) 2.354 2.303 ( -1.056 -0.579 0.607) 1.349 2.325 ( -0.342 -1.494 2.307) 2.769 2.338 ( 0.725 0.790 -0.093) 1.076 2.426 ( 0.490 -1.010 0.169) 1.135 2.446 ( 0.957 -1.364 1.390) 2.170 2.461 ( -0.915 -2.333 -1.920) 3.156 2.494 ( 1.126 0.033 0.120) 1.133 2.538 ( 0.014 1.605 -0.532) 1.691 2.576 ( -1.261 -0.367 1.567) 2.045 2.617 ( -0.365 1.768 0.321) 1.833 2.646 ( -0.250 1.304 -1.713) 2.167 2.660 ( 1.546 1.064 1.464) 2.380 2.672 ( 3.012 2.254 0.374) 3.781 2.697 ( 1.464 -0.855 1.115) 2.029 2.727 ( 0.943 0.021 -0.875) 1.287 2.750 ( 0.654 0.426 1.842) 2.001 2.772 ( -0.681 2.015 -0.236) 2.140 2.789 ( 1.073 -0.036 1.429) 1.787 2.845 ( 1.744 -0.485 -0.353) 1.844 2.880 ( 0.377 -1.348 -2.141) 2.558 2.886 ( 0.792 -1.033 0.178) 1.314 2.921 ( 2.122 3.622 1.713) 4.534 2.929 ( -1.633 -0.233 1.300) 2.100 2.951 ( 1.159 0.335 0.360) 1.259 3.012 ( 0.375 1.339 0.052) 1.391 3.042 ( -2.302 -1.258 -0.825) 2.750 3.076 ( 3.604 -3.201 1.573) 5.070 3.083 ( 0.722 2.082 -3.493) 4.130 3.149 ( 2.812 -1.849 -1.674) 3.759 3.174 ( 2.147 1.562 0.824) 2.780 3.190 ( -1.277 -1.940 -0.536) 2.384 3.201 ( 2.671 2.137 0.088) 3.421 3.260 ( -1.343 1.019 1.500) 2.257 3.271 ( 2.459 0.815 0.169) 2.596 3.278 ( -2.276 1.650 1.672) 3.271 3.345 ( -1.491 1.251 -0.942) 2.163 3.373 ( -1.697 -0.037 -0.070) 1.699 3.405 ( 2.384 3.248 0.584) 4.071 3.445 ( 0.792 0.154 -0.564) 0.984 3.476 ( -0.471 1.791 -0.547) 1.932 3.501 ( -0.878 0.022 -2.216) 2.384 3.570 ( -4.443 -1.665 2.842) 5.531 3.576 ( 0.737 0.471 -3.329) 3.442 3.708 ( -0.903 -2.034 1.509) 2.689 3.820 ( 0.943 -1.049 -0.844) 1.644 3.840 ( -1.426 -0.528 2.205) 2.679 3.863 ( -0.425 0.802 -1.433) 1.696 3.974 ( -2.369 -2.934 -0.380) 3.790 4.021 ( -1.655 -5.590 -0.214) 5.834 4.058 ( -0.650 0.949 0.048) 1.152 4.067 ( -2.577 0.401 0.607) 2.678 4.194 ( 1.317 -0.159 2.896) 3.185 4.393 ( 2.497 -2.795 -5.217) 6.424 ======================= Grid point 45 (23/44) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -0.183 9.366 3.706) 10.074 0.626 ( -0.808 11.233 3.164) 11.698 0.719 ( 1.043 4.509 -2.680) 5.348 0.799 ( 0.582 2.896 -3.659) 4.703 0.853 ( 1.174 1.534 -3.281) 3.807 0.876 ( 0.941 2.952 -4.645) 5.584 0.908 ( -0.814 -1.133 2.334) 2.720 0.970 ( 1.899 0.381 1.556) 2.485 1.008 ( -2.113 -2.218 1.738) 3.522 1.022 ( 0.209 -2.502 1.075) 2.732 1.043 ( -3.125 -2.569 -2.344) 4.675 1.075 ( -0.027 3.196 2.087) 3.818 1.106 ( 0.120 1.843 -0.157) 1.853 1.140 ( 0.691 1.506 0.696) 1.797 1.174 ( -1.969 -3.974 -1.183) 4.590 1.192 ( -0.061 1.765 0.700) 1.899 1.217 ( -1.451 -0.972 -1.428) 2.256 1.249 ( -0.104 -1.921 -2.413) 3.086 1.263 ( 0.477 0.963 1.179) 1.595 1.320 ( 1.038 -0.440 -0.127) 1.134 1.378 ( -0.185 -2.499 -0.112) 2.509 1.390 ( -0.538 0.079 -2.322) 2.385 1.407 ( 1.206 -2.456 -0.859) 2.868 1.448 ( 0.944 -2.011 0.655) 2.316 1.502 ( 0.313 -2.608 -2.218) 3.438 1.521 ( 0.105 -1.765 -0.016) 1.768 1.561 ( 0.360 0.534 -1.103) 1.277 1.608 ( -0.923 -3.894 -2.839) 4.907 1.701 ( 0.176 -0.667 2.036) 2.150 1.736 ( 0.694 -0.662 0.999) 1.385 1.837 ( -0.180 0.767 0.868) 1.172 1.868 ( -0.480 0.255 1.159) 1.281 1.880 ( -0.434 0.154 -0.618) 0.770 1.925 ( 1.096 -1.159 1.647) 2.293 1.971 ( 0.157 -1.847 2.746) 3.313 2.029 ( -0.515 -1.335 0.944) 1.714 2.081 ( 0.394 0.780 0.025) 0.874 2.085 ( -1.033 -2.487 1.781) 3.228 2.085 ( 0.478 -1.699 0.109) 1.769 2.146 ( 0.842 -2.689 -1.432) 3.161 2.184 ( 0.299 -0.340 0.876) 0.986 2.211 ( 1.381 -0.548 0.090) 1.489 2.252 ( -0.734 -1.574 0.204) 1.749 2.275 ( -0.239 -0.820 -1.433) 1.668 2.317 ( 0.564 -0.138 -1.172) 1.308 2.343 ( -0.972 -0.889 -0.952) 1.625 2.406 ( 0.558 0.878 -1.689) 1.984 2.433 ( -0.882 1.027 -1.903) 2.336 2.461 ( 1.458 -1.439 -3.238) 3.832 2.510 ( 0.087 -0.986 -2.118) 2.338 2.558 ( -1.249 2.611 2.649) 3.923 2.588 ( 0.599 2.761 0.039) 2.825 2.655 ( -0.320 0.476 2.559) 2.622 2.669 ( 0.946 1.597 1.190) 2.205 2.677 ( -2.597 -0.928 0.139) 2.761 2.715 ( 1.521 0.570 2.201) 2.736 2.730 ( -1.803 1.223 0.199) 2.188 2.751 ( -0.989 -1.618 2.256) 2.947 2.787 ( 1.203 -1.414 0.299) 1.880 2.794 ( 1.409 0.956 -2.055) 2.669 2.810 ( 0.677 -0.570 -0.162) 0.900 2.828 ( -1.750 0.455 -0.534) 1.885 2.861 ( 0.843 -0.776 -1.816) 2.148 2.888 ( 0.215 -0.672 -0.410) 0.816 2.896 ( -2.727 -0.215 -0.703) 2.825 2.927 ( 1.193 -1.507 0.570) 2.004 2.983 ( -0.378 1.868 0.508) 1.972 3.026 ( -0.496 -1.037 0.675) 1.333 3.044 ( 1.043 1.616 0.329) 1.952 3.060 ( 1.296 -2.945 2.559) 4.111 3.121 ( 1.652 0.104 1.850) 2.482 3.142 ( 1.437 0.023 0.992) 1.746 3.181 ( -0.778 -0.740 3.440) 3.603 3.203 ( -1.329 0.138 1.172) 1.778 3.231 ( 2.709 -0.427 1.333) 3.049 3.258 ( -0.709 -0.256 1.740) 1.896 3.274 ( -1.924 0.885 -0.971) 2.330 3.317 ( -0.853 1.859 -0.788) 2.192 3.325 ( -0.488 1.624 0.336) 1.729 3.379 ( 0.882 -0.126 -1.235) 1.523 3.437 ( 0.292 1.812 1.572) 2.417 3.482 ( -0.808 1.522 1.974) 2.621 3.492 ( -0.750 2.833 -1.974) 3.534 3.517 ( -0.074 1.401 -2.777) 3.111 3.559 ( 0.733 0.683 -2.246) 2.460 3.623 ( 0.660 2.137 -1.216) 2.546 3.644 ( 0.744 -2.454 1.265) 2.860 3.747 ( -1.562 -3.310 -1.851) 4.101 3.813 ( -1.080 0.124 1.224) 1.637 3.844 ( -0.724 -2.131 1.595) 2.759 3.901 ( 1.813 -0.656 -2.213) 2.935 3.920 ( 0.548 -2.370 -1.313) 2.764 4.102 ( 0.116 3.742 0.538) 3.783 4.107 ( -0.169 3.879 0.215) 3.889 4.187 ( -0.632 -1.406 3.455) 3.783 4.354 ( -0.013 -5.253 -3.762) 6.461 ======================= Grid point 46 (24/44) ======================= q-point: ( 0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -1.921 10.510 0.692) 10.707 0.603 ( 4.048 7.909 2.240) 9.163 0.744 ( 0.509 2.345 -2.055) 3.159 0.807 ( 0.614 1.629 -3.057) 3.518 0.829 ( -3.464 1.806 -4.219) 5.750 0.870 ( -1.308 1.369 -3.028) 3.571 0.934 ( 0.139 -0.767 -0.060) 0.781 0.954 ( -1.879 3.017 0.112) 3.556 0.990 ( -0.738 -0.505 -2.135) 2.315 1.022 ( 2.596 -2.461 2.759) 4.517 1.059 ( 0.851 0.598 -1.332) 1.690 1.089 ( -1.183 0.412 0.253) 1.278 1.122 ( 2.062 -1.822 1.452) 3.111 1.133 ( 1.810 2.915 0.209) 3.437 1.145 ( -0.089 2.284 -0.551) 2.351 1.210 ( 0.191 -4.486 -2.311) 5.050 1.227 ( 0.774 -1.149 1.264) 1.876 1.245 ( 3.264 -2.168 1.083) 4.066 1.299 ( -1.781 -1.177 -2.079) 2.980 1.314 ( 2.520 -2.629 -0.255) 3.650 1.364 ( 0.216 -2.232 -0.670) 2.341 1.410 ( -1.599 -5.105 1.243) 5.492 1.430 ( 3.458 2.351 1.985) 4.629 1.472 ( 2.338 -2.709 -0.429) 3.604 1.517 ( 0.547 -0.075 -3.088) 3.137 1.535 ( 0.821 -1.753 -0.290) 1.957 1.579 ( -0.368 -1.637 -0.848) 1.880 1.597 ( 1.220 -2.089 -0.710) 2.521 1.703 ( 0.874 1.902 1.458) 2.551 1.785 ( 1.874 -1.424 3.169) 3.947 1.846 ( -0.048 1.175 -0.546) 1.296 1.873 ( 2.163 0.535 1.238) 2.549 1.904 ( 1.649 -0.349 -0.813) 1.871 1.949 ( 1.026 0.285 1.618) 1.937 1.984 ( 1.378 -3.681 3.275) 5.115 2.015 ( -0.807 -1.953 0.865) 2.284 2.047 ( -0.791 -0.964 -1.626) 2.049 2.065 ( -0.465 -0.205 0.814) 0.960 2.130 ( 0.234 2.555 -2.007) 3.257 2.147 ( -0.145 -0.774 0.516) 0.941 2.180 ( 0.349 -1.319 1.991) 2.414 2.223 ( -0.269 -2.695 -1.320) 3.013 2.236 ( -1.687 -0.581 -0.075) 1.785 2.277 ( 0.819 -2.394 2.306) 3.423 2.322 ( -0.214 -0.521 1.451) 1.556 2.368 ( 1.376 -0.514 -1.814) 2.334 2.400 ( -1.041 0.618 -1.490) 1.919 2.420 ( 0.140 1.231 -2.581) 2.864 2.473 ( 0.101 -1.681 -3.155) 3.577 2.489 ( -2.038 -2.096 0.261) 2.935 2.554 ( -0.727 4.222 2.081) 4.763 2.578 ( -1.748 0.262 1.927) 2.615 2.607 ( 0.959 1.444 0.734) 1.882 2.650 ( -0.845 1.016 -0.101) 1.325 2.660 ( -2.253 0.670 -0.131) 2.355 2.689 ( -1.501 -0.145 -0.961) 1.788 2.702 ( -0.469 0.920 0.129) 1.041 2.745 ( 1.358 0.293 1.807) 2.279 2.749 ( -1.781 1.610 -0.640) 2.485 2.801 ( -2.441 -0.136 -0.994) 2.639 2.823 ( -0.686 0.017 0.543) 0.876 2.838 ( 2.399 2.322 1.105) 3.517 2.851 ( -0.137 -0.084 -1.794) 1.801 2.856 ( -0.432 0.189 0.022) 0.472 2.904 ( -0.132 -1.338 -0.832) 1.581 2.943 ( -0.535 -1.838 2.639) 3.260 2.982 ( 0.498 1.079 0.178) 1.202 3.031 ( -0.310 -2.846 -0.600) 2.925 3.062 ( -0.363 0.347 1.226) 1.325 3.079 ( 0.050 1.055 1.079) 1.510 3.138 ( 0.484 -0.229 -1.342) 1.444 3.159 ( -0.720 1.981 -0.733) 2.232 3.173 ( -0.328 -0.414 3.247) 3.290 3.197 ( -2.950 1.012 -1.159) 3.328 3.221 ( 0.461 -0.339 2.251) 2.322 3.227 ( -1.029 0.813 0.524) 1.412 3.269 ( 0.422 -2.327 0.869) 2.520 3.325 ( 1.798 1.497 1.493) 2.776 3.353 ( 0.545 -1.371 -1.183) 1.891 3.382 ( 1.810 1.525 -1.052) 2.590 3.437 ( -1.112 1.053 0.726) 1.695 3.464 ( -0.314 0.385 -0.650) 0.818 3.480 ( -1.475 2.271 0.674) 2.791 3.519 ( -0.349 2.030 -0.903) 2.249 3.557 ( -0.138 2.052 -1.397) 2.486 3.621 ( 0.545 0.578 -1.528) 1.722 3.689 ( 3.423 -2.018 2.577) 4.736 3.738 ( 0.222 -2.303 -1.273) 2.640 3.789 ( -0.935 -0.109 0.342) 1.002 3.866 ( 2.205 -2.142 -0.823) 3.182 3.959 ( 2.855 -2.491 -0.994) 3.917 3.966 ( 2.459 -2.263 -0.443) 3.371 4.078 ( -1.454 4.554 0.117) 4.782 4.099 ( -0.507 1.278 0.923) 1.656 4.158 ( -1.803 -1.752 1.914) 3.160 4.300 ( -4.347 -4.795 -2.934) 7.106 ======================= Grid point 47 (25/44) ======================= q-point: ( 0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 2.360 4.287 -3.927) 6.274 0.696 ( -2.123 1.450 -5.193) 5.794 0.712 ( 1.012 2.438 -0.346) 2.662 0.767 ( 0.094 2.303 -2.066) 3.096 0.820 ( -2.004 4.042 0.669) 4.561 0.848 ( 1.085 1.996 -3.141) 3.876 0.922 ( -0.470 2.942 -1.018) 3.149 0.960 ( 1.389 -0.342 -1.844) 2.334 0.971 ( 0.122 0.712 3.039) 3.124 1.017 ( -1.090 0.716 2.151) 2.515 1.059 ( -0.361 1.893 -2.018) 2.790 1.078 ( -1.589 1.431 -0.565) 2.212 1.127 ( 1.685 -1.127 -2.290) 3.059 1.156 ( 0.323 -0.435 -3.117) 3.164 1.184 ( -0.439 -0.076 -0.805) 0.920 1.212 ( -0.213 -3.501 1.025) 3.654 1.233 ( -0.931 -2.673 -0.532) 2.880 1.285 ( 1.138 -2.059 -3.303) 4.055 1.327 ( 2.300 -6.278 0.111) 6.687 1.360 ( 0.541 -3.651 -0.174) 3.695 1.386 ( 0.193 -3.521 2.741) 4.466 1.399 ( 3.400 -1.321 2.324) 4.325 1.504 ( 0.544 -3.745 1.629) 4.120 1.522 ( 0.834 -1.751 0.609) 2.032 1.535 ( 3.398 0.312 0.891) 3.526 1.549 ( 0.126 -0.663 -1.576) 1.714 1.578 ( 0.654 -1.352 0.405) 1.556 1.629 ( 1.316 -1.767 -0.699) 2.312 1.722 ( -0.085 3.805 3.187) 4.964 1.796 ( 0.393 0.016 3.141) 3.165 1.850 ( 0.234 2.331 -1.819) 2.966 1.913 ( -0.046 -1.048 1.680) 1.980 1.940 ( 1.513 1.063 -1.397) 2.317 1.966 ( -1.083 -1.302 0.229) 1.709 1.974 ( -0.379 0.312 -0.592) 0.769 2.017 ( -0.361 -1.980 1.841) 2.727 2.050 ( 0.228 2.138 0.329) 2.175 2.063 ( 1.129 -0.226 0.398) 1.218 2.123 ( -0.412 0.484 -0.641) 0.903 2.146 ( 0.433 0.617 2.046) 2.180 2.180 ( -0.599 -1.505 -3.197) 3.584 2.210 ( -1.239 -2.906 1.423) 3.465 2.216 ( 0.489 -1.208 4.161) 4.360 2.277 ( -0.305 -2.941 4.119) 5.070 2.304 ( -0.087 1.989 0.740) 2.124 2.387 ( -0.327 -1.209 -0.650) 1.410 2.408 ( 0.862 1.066 -0.821) 1.598 2.431 ( 0.416 -0.619 -2.878) 2.973 2.463 ( 2.054 -2.110 -1.328) 3.230 2.491 ( 1.240 -1.194 0.678) 1.851 2.517 ( -2.021 2.263 -0.960) 3.182 2.573 ( 0.072 0.300 2.037) 2.060 2.582 ( -2.864 0.554 -1.340) 3.210 2.622 ( -0.333 -1.388 -0.985) 1.734 2.653 ( 0.308 1.625 -1.168) 2.025 2.658 ( -1.064 0.035 -2.329) 2.561 2.706 ( 0.524 2.509 2.064) 3.291 2.751 ( 0.801 0.648 0.610) 1.197 2.753 ( -1.080 2.041 -0.379) 2.340 2.774 ( -1.340 0.459 1.537) 2.090 2.821 ( 0.550 1.655 0.324) 1.774 2.829 ( -1.235 -0.038 1.126) 1.672 2.855 ( 1.250 1.197 0.352) 1.766 2.882 ( -0.580 -0.750 0.350) 1.011 2.892 ( 0.917 0.026 -0.320) 0.972 2.933 ( 0.111 -0.720 2.828) 2.920 2.972 ( -1.187 0.571 0.751) 1.517 2.995 ( -2.587 -1.117 -2.824) 3.989 3.039 ( -0.797 0.338 -1.308) 1.568 3.064 ( -0.958 2.521 0.262) 2.710 3.109 ( -2.086 -0.721 -2.505) 3.338 3.122 ( -1.516 1.902 -2.548) 3.523 3.172 ( 0.373 2.226 0.793) 2.393 3.174 ( 0.841 1.689 0.707) 2.015 3.228 ( 1.302 2.001 0.464) 2.433 3.242 ( 0.431 -1.080 -0.661) 1.337 3.293 ( -0.096 -1.615 1.607) 2.280 3.334 ( 0.837 1.876 1.620) 2.616 3.373 ( 0.849 -1.835 0.446) 2.070 3.395 ( -0.498 1.519 -0.785) 1.781 3.416 ( -1.520 0.104 0.624) 1.646 3.451 ( -0.618 -1.078 -0.467) 1.327 3.467 ( 2.057 -1.232 -0.152) 2.402 3.493 ( -2.008 0.567 -1.794) 2.751 3.589 ( 2.917 3.737 -0.273) 4.748 3.636 ( -0.070 3.038 -0.454) 3.072 3.725 ( -0.323 -1.617 0.074) 1.651 3.741 ( -0.815 -2.722 0.870) 2.971 3.813 ( 3.192 -0.759 2.020) 3.853 3.911 ( 1.269 0.971 -0.595) 1.705 3.968 ( -1.689 -2.734 1.620) 3.599 3.993 ( -0.136 -3.659 -0.093) 3.663 4.066 ( -0.239 0.469 0.552) 0.763 4.115 ( 1.518 -0.814 -0.925) 1.955 4.122 ( -0.361 -1.947 -0.059) 1.981 4.208 ( -3.071 -4.629 -2.635) 6.148 ======================= Grid point 48 (26/44) ======================= q-point: (-0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -3.014 2.766 -4.081) 5.778 0.667 ( 4.250 -0.513 -6.180) 7.518 0.719 ( -2.215 4.984 1.278) 5.602 0.762 ( -0.980 5.387 -1.879) 5.788 0.791 ( -0.790 3.651 -0.884) 3.839 0.866 ( 0.688 0.825 -0.837) 1.361 0.911 ( -1.034 0.390 -2.578) 2.805 0.987 ( 1.179 1.315 1.097) 2.079 0.996 ( 0.053 -0.970 0.652) 1.170 1.005 ( 1.615 0.224 1.852) 2.468 1.058 ( -0.004 3.808 -2.114) 4.355 1.089 ( 3.857 0.745 -0.760) 4.001 1.136 ( -1.641 1.034 -0.033) 1.940 1.161 ( -1.025 -1.186 -2.098) 2.619 1.172 ( 1.466 0.325 -2.434) 2.860 1.195 ( -1.671 -2.343 -0.504) 2.922 1.243 ( 1.946 -4.265 -2.752) 5.435 1.289 ( -0.875 -2.721 -1.543) 3.248 1.316 ( -1.862 -7.431 0.048) 7.661 1.368 ( -1.191 -3.344 2.190) 4.171 1.382 ( -0.055 -3.191 1.421) 3.493 1.445 ( -1.335 -2.655 2.844) 4.113 1.498 ( -1.614 0.543 1.710) 2.414 1.510 ( -3.526 0.714 -1.572) 3.927 1.528 ( 0.200 -2.032 1.275) 2.407 1.554 ( -0.664 -1.722 0.011) 1.846 1.597 ( -1.862 -0.514 -0.853) 2.112 1.623 ( 0.402 -1.475 0.692) 1.678 1.714 ( -0.621 0.878 0.804) 1.343 1.787 ( -2.191 0.277 2.404) 3.264 1.860 ( -0.859 0.597 0.744) 1.283 1.874 ( 1.071 0.434 -0.381) 1.217 1.944 ( 0.147 -0.294 0.635) 0.715 1.954 ( -0.817 1.595 0.487) 1.857 1.967 ( -1.444 -0.199 0.105) 1.461 2.003 ( -0.702 0.222 0.404) 0.840 2.043 ( -0.771 2.304 1.624) 2.922 2.085 ( 0.329 0.203 -1.420) 1.471 2.124 ( 1.104 -1.582 2.373) 3.058 2.151 ( -2.232 -2.073 1.874) 3.576 2.165 ( -0.070 -1.892 -0.564) 1.975 2.194 ( 1.212 -2.419 -2.276) 3.536 2.241 ( 0.317 -0.259 1.883) 1.926 2.283 ( 1.406 -2.122 4.169) 4.885 2.318 ( 0.881 2.073 1.136) 2.523 2.377 ( -0.586 -0.316 -0.770) 1.018 2.412 ( -0.256 0.961 -1.181) 1.544 2.439 ( 0.330 -0.586 -0.849) 1.083 2.460 ( -2.139 1.491 -1.266) 2.898 2.502 ( -1.022 0.833 0.228) 1.338 2.530 ( 1.822 -0.871 -0.091) 2.021 2.573 ( 3.162 -1.899 2.015) 4.203 2.595 ( 1.894 -0.059 -2.937) 3.496 2.637 ( 1.184 -0.202 -1.993) 2.327 2.656 ( 1.269 0.468 -2.241) 2.618 2.663 ( -0.761 -0.220 -2.018) 2.168 2.706 ( -0.013 1.572 1.973) 2.523 2.728 ( 0.230 0.420 0.794) 0.927 2.753 ( 1.355 0.653 3.024) 3.378 2.756 ( -1.235 2.335 2.438) 3.595 2.801 ( -0.224 -0.833 -0.349) 0.930 2.808 ( -2.315 0.242 -1.070) 2.562 2.843 ( -1.783 -0.329 0.521) 1.886 2.888 ( 0.738 -0.026 0.274) 0.788 2.910 ( 0.830 -0.545 0.830) 1.294 2.944 ( -0.837 0.018 -2.356) 2.501 2.961 ( 2.096 -1.013 2.582) 3.476 3.000 ( 2.109 0.111 1.926) 2.858 3.009 ( -1.386 2.754 -1.735) 3.538 3.060 ( 0.488 1.309 0.130) 1.403 3.089 ( -1.064 0.656 -2.918) 3.174 3.112 ( 1.372 1.116 -2.748) 3.268 3.179 ( 0.914 2.128 0.246) 2.329 3.206 ( 1.397 2.618 0.076) 2.968 3.235 ( -1.215 0.252 -1.180) 1.713 3.250 ( -0.433 1.664 -0.135) 1.724 3.282 ( 1.198 0.800 3.533) 3.815 3.331 ( -1.212 -0.526 2.128) 2.504 3.389 ( -0.498 -1.411 -1.032) 1.818 3.412 ( 1.421 0.932 0.424) 1.751 3.414 ( 1.039 0.616 -0.423) 1.280 3.441 ( -1.117 -2.117 -1.379) 2.762 3.459 ( 0.998 1.833 0.128) 2.090 3.508 ( 1.152 0.070 -0.496) 1.256 3.612 ( -1.778 2.340 -1.423) 3.266 3.632 ( -0.446 2.121 0.102) 2.170 3.695 ( -1.631 -1.549 0.966) 2.447 3.750 ( 1.968 -1.437 0.087) 2.438 3.844 ( -1.109 -1.339 1.957) 2.618 3.917 ( -1.200 0.549 -0.759) 1.522 3.932 ( -0.667 -4.057 1.852) 4.509 3.970 ( -1.202 -2.098 -0.221) 2.428 4.071 ( 0.601 0.129 -0.017) 0.615 4.119 ( -1.607 -0.793 -0.892) 2.002 4.130 ( 1.901 -1.381 0.746) 2.465 4.218 ( 3.230 -5.371 -2.741) 6.840 ======================= Grid point 49 (27/44) ======================= q-point: (-0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.396 9.073 1.253) 9.168 0.630 ( -2.951 7.733 2.452) 8.632 0.738 ( -1.583 4.009 -2.722) 5.098 0.767 ( 1.636 4.812 -5.247) 7.305 0.805 ( 4.295 -0.437 -2.179) 4.836 0.866 ( -1.293 -1.391 -2.296) 2.979 0.908 ( 1.777 0.270 -0.091) 1.800 0.962 ( -1.660 -1.704 0.919) 2.550 1.037 ( 0.645 -0.751 0.139) 0.999 1.044 ( 0.547 -0.046 -0.333) 0.642 1.066 ( 0.779 2.245 -1.932) 3.063 1.077 ( -2.478 4.605 -0.328) 5.239 1.143 ( -0.264 0.690 1.578) 1.743 1.149 ( -2.502 -2.394 1.390) 3.732 1.186 ( 0.302 -0.398 1.085) 1.194 1.194 ( 1.869 -1.310 -2.207) 3.175 1.245 ( -1.519 -3.464 -1.333) 4.011 1.255 ( -0.393 -0.939 0.794) 1.291 1.293 ( -0.297 -1.484 -2.453) 2.882 1.313 ( -5.739 -0.076 2.578) 6.292 1.360 ( 0.657 -2.256 -0.414) 2.386 1.381 ( -0.349 -2.797 -1.465) 3.177 1.436 ( -1.920 0.146 0.269) 1.945 1.468 ( -2.407 -1.595 -0.725) 2.977 1.513 ( -1.491 -1.769 -1.401) 2.705 1.541 ( -1.535 -2.027 1.087) 2.765 1.560 ( -0.066 -1.094 -0.695) 1.298 1.618 ( -0.261 -3.343 -1.158) 3.547 1.698 ( -0.486 0.297 0.587) 0.818 1.750 ( -0.983 -0.820 1.964) 2.345 1.868 ( -0.288 0.953 1.824) 2.078 1.885 ( -1.183 0.768 -0.930) 1.690 1.908 ( -1.268 -0.027 1.622) 2.059 1.917 ( -1.740 1.308 1.157) 2.465 1.955 ( 0.621 -1.865 1.014) 2.212 2.032 ( -0.304 -0.124 0.998) 1.051 2.040 ( 3.004 -0.235 0.259) 3.024 2.086 ( 0.178 1.355 1.337) 1.912 2.115 ( -0.950 -3.129 1.335) 3.532 2.132 ( -1.194 -2.487 -1.022) 2.942 2.160 ( 1.226 -0.970 0.852) 1.781 2.207 ( -0.265 -2.247 -0.740) 2.380 2.245 ( 0.489 -1.568 -0.270) 1.664 2.304 ( -0.695 -1.811 -0.441) 1.989 2.319 ( -1.044 2.177 -0.355) 2.440 2.371 ( 0.212 -0.130 -0.061) 0.256 2.401 ( -0.584 0.414 -1.076) 1.292 2.432 ( 0.185 1.213 -1.590) 2.008 2.444 ( 0.017 -0.211 -1.228) 1.246 2.497 ( 0.633 -0.101 -1.495) 1.627 2.569 ( 1.658 1.899 2.711) 3.702 2.602 ( -2.175 2.495 1.302) 3.557 2.629 ( 1.071 -0.600 0.516) 1.331 2.649 ( 1.063 -0.364 -1.576) 1.936 2.667 ( 2.524 -0.726 0.582) 2.690 2.698 ( 0.809 0.416 0.807) 1.216 2.706 ( 1.080 -0.437 -2.223) 2.510 2.745 ( 1.048 0.301 1.700) 2.020 2.755 ( -0.722 2.134 -0.050) 2.254 2.766 ( 1.766 -1.866 -0.267) 2.583 2.815 ( 2.177 -1.107 0.779) 2.564 2.824 ( 0.234 0.269 -1.235) 1.285 2.833 ( 2.554 -0.018 0.773) 2.668 2.879 ( -2.102 0.404 -0.251) 2.155 2.920 ( 0.982 -2.082 0.136) 2.306 2.946 ( -0.272 0.096 0.692) 0.750 2.995 ( -0.082 -1.243 1.548) 1.987 2.998 ( 1.619 0.830 -0.190) 1.829 3.043 ( -1.240 0.064 -0.612) 1.384 3.058 ( 2.070 -0.579 0.676) 2.253 3.083 ( -0.060 2.697 0.467) 2.738 3.150 ( 0.326 0.705 0.541) 0.947 3.168 ( -0.477 0.012 -0.262) 0.544 3.195 ( -0.099 0.045 1.716) 1.720 3.252 ( 1.283 1.432 0.136) 1.927 3.262 ( -1.000 -0.757 1.785) 2.182 3.297 ( 1.033 2.110 2.150) 3.184 3.320 ( 0.079 1.352 1.378) 1.932 3.350 ( -1.648 0.356 -2.351) 2.893 3.370 ( -2.828 -0.129 -2.147) 3.553 3.439 ( 0.672 0.885 1.073) 1.545 3.479 ( 2.107 1.434 1.542) 2.979 3.502 ( 1.694 1.317 -1.806) 2.805 3.520 ( -0.035 1.258 -1.247) 1.771 3.550 ( -2.832 0.839 0.285) 2.968 3.609 ( -0.031 2.483 -2.376) 3.437 3.656 ( -2.202 -2.549 1.387) 3.643 3.783 ( -0.536 -3.012 -0.232) 3.068 3.818 ( 0.181 -1.102 0.995) 1.496 3.888 ( -1.018 -3.275 -1.693) 3.825 3.893 ( -2.277 -0.265 -0.396) 2.327 3.947 ( -1.958 -1.500 -0.371) 2.494 4.084 ( 0.966 2.185 0.149) 2.394 4.103 ( 0.154 2.765 0.602) 2.834 4.177 ( 1.573 -1.614 2.215) 3.160 4.303 ( 4.055 -5.587 -3.241) 7.626 ======================= Grid point 50 (28/44) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -0.507 -5.280 1.610) 5.543 0.715 ( -0.507 5.280 1.610) 5.543 0.811 ( 0.364 -5.186 0.471) 5.220 0.811 ( 0.364 5.186 0.471) 5.220 0.868 ( 2.352 -2.848 -1.681) 4.058 0.868 ( 2.352 2.848 -1.681) 4.058 0.935 ( 0.075 -2.147 0.034) 2.149 0.935 ( 0.075 2.147 0.034) 2.149 0.995 ( -2.254 -1.062 -2.460) 3.502 0.995 ( -2.254 1.062 -2.460) 3.502 1.032 ( -0.061 -2.756 0.195) 2.764 1.032 ( -0.061 2.756 0.195) 2.764 1.127 ( -0.344 -0.834 -0.446) 1.007 1.127 ( -0.344 0.834 -0.446) 1.007 1.189 ( 0.261 -2.577 -1.270) 2.885 1.189 ( 0.261 2.577 -1.270) 2.885 1.222 ( -1.331 -0.967 1.599) 2.294 1.222 ( -1.331 0.967 1.599) 2.294 1.309 ( -1.366 -1.940 -0.318) 2.394 1.309 ( -1.366 1.940 -0.318) 2.394 1.343 ( 0.877 -0.835 -1.603) 2.009 1.343 ( 0.877 0.835 -1.603) 2.009 1.439 ( 1.516 -1.731 -1.964) 3.025 1.439 ( 1.516 1.731 -1.964) 3.025 1.485 ( -0.552 -2.752 -0.356) 2.830 1.485 ( -0.552 2.752 -0.356) 2.830 1.559 ( 0.436 -1.267 0.511) 1.434 1.559 ( 0.436 1.267 0.511) 1.434 1.710 ( 0.735 -1.565 2.163) 2.769 1.710 ( 0.735 1.565 2.163) 2.769 1.862 ( -0.985 -1.439 0.241) 1.760 1.862 ( -0.985 1.439 0.241) 1.760 1.888 ( 0.460 -1.489 1.340) 2.056 1.888 ( 0.460 1.489 1.340) 2.056 1.994 ( -1.120 -2.658 1.398) 3.205 1.994 ( -1.120 2.658 1.398) 3.205 2.044 ( 0.432 -1.004 1.310) 1.706 2.044 ( 0.432 1.004 1.310) 1.706 2.108 ( 0.862 -1.407 0.087) 1.652 2.108 ( 0.862 1.407 0.087) 1.652 2.196 ( 1.057 -1.037 -1.942) 2.442 2.196 ( 1.057 1.037 -1.942) 2.442 2.244 ( -0.667 -1.376 0.647) 1.660 2.244 ( -0.667 1.376 0.647) 1.660 2.333 ( -0.455 -0.580 -2.099) 2.225 2.333 ( -0.455 0.580 -2.099) 2.225 2.425 ( 0.461 -1.354 -2.447) 2.835 2.425 ( 0.461 1.354 -2.447) 2.835 2.477 ( -0.436 -2.154 -2.459) 3.298 2.477 ( -0.436 2.154 -2.459) 3.298 2.615 ( -1.022 -2.679 2.119) 3.565 2.615 ( -1.022 2.679 2.119) 3.565 2.657 ( 0.056 -2.212 0.971) 2.416 2.657 ( 0.056 2.212 0.971) 2.416 2.703 ( 0.487 -1.783 0.979) 2.092 2.703 ( 0.487 1.783 0.979) 2.092 2.737 ( 1.803 -1.977 1.155) 2.914 2.737 ( 1.803 1.977 1.155) 2.914 2.769 ( -0.864 -2.255 0.339) 2.438 2.769 ( -0.864 2.255 0.339) 2.438 2.820 ( -0.579 -1.225 -2.891) 3.192 2.820 ( -0.579 1.225 -2.891) 3.192 2.875 ( 1.548 -1.799 0.713) 2.478 2.875 ( 1.548 1.799 0.713) 2.478 2.902 ( -1.740 -0.456 -1.139) 2.129 2.902 ( -1.740 0.456 -1.139) 2.129 3.010 ( -0.755 -0.748 1.037) 1.485 3.010 ( -0.755 0.748 1.037) 1.485 3.033 ( 1.954 -0.717 0.817) 2.236 3.033 ( 1.954 0.717 0.817) 2.236 3.143 ( 0.497 -0.916 1.687) 1.983 3.143 ( 0.497 0.916 1.687) 1.983 3.190 ( 0.505 -2.405 4.201) 4.867 3.190 ( 0.505 2.405 4.201) 4.867 3.228 ( -1.107 -1.416 1.956) 2.657 3.228 ( -1.107 1.416 1.956) 2.657 3.313 ( -0.400 -1.709 -1.160) 2.104 3.313 ( -0.400 1.709 -1.160) 2.104 3.370 ( -0.148 -1.407 -1.054) 1.765 3.370 ( -0.148 1.407 -1.054) 1.765 3.481 ( -0.418 -2.034 2.561) 3.297 3.481 ( -0.418 2.034 2.561) 3.297 3.526 ( -0.210 -0.408 -2.869) 2.906 3.526 ( -0.210 0.408 -2.869) 2.906 3.595 ( 1.240 -2.934 -1.529) 3.533 3.595 ( 1.240 2.934 -1.529) 3.533 3.675 ( -0.918 -3.183 -1.232) 3.535 3.675 ( -0.918 3.183 -1.232) 3.535 3.816 ( -0.225 -0.491 1.063) 1.193 3.816 ( -0.225 0.491 1.063) 1.193 3.895 ( 0.545 -0.238 -1.296) 1.425 3.895 ( 0.545 0.238 -1.296) 1.425 4.148 ( -0.341 -2.196 1.770) 2.841 4.148 ( -0.341 2.196 1.770) 2.841 4.231 ( 0.151 -6.523 -1.750) 6.756 4.231 ( 0.151 6.523 -1.750) 6.756 ======================= Grid point 52 (29/44) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.072 -0.056 0.645) 0.651 0.710 ( 0.072 0.056 0.645) 0.651 0.780 ( -3.163 -2.491 -2.642) 4.815 0.780 ( -3.163 2.491 -2.642) 4.815 0.874 ( -0.618 -1.332 -1.817) 2.336 0.874 ( -0.618 1.332 -1.817) 2.336 0.955 ( 0.808 -2.655 0.630) 2.846 0.955 ( 0.808 2.655 0.630) 2.846 0.999 ( 1.988 -0.953 -0.217) 2.216 0.999 ( 1.988 0.953 -0.217) 2.216 1.068 ( 2.276 -2.594 0.005) 3.451 1.068 ( 2.276 2.594 0.005) 3.451 1.113 ( -0.469 -3.712 -1.558) 4.053 1.113 ( -0.469 3.712 -1.558) 4.053 1.196 ( 0.804 -1.444 1.519) 2.245 1.196 ( 0.804 1.444 1.519) 2.245 1.210 ( -0.241 -2.117 -1.443) 2.573 1.210 ( -0.241 2.117 -1.443) 2.573 1.275 ( -0.692 -0.712 -0.426) 1.080 1.275 ( -0.692 0.712 -0.426) 1.080 1.334 ( -0.761 -0.923 -0.892) 1.492 1.334 ( -0.761 0.923 -0.892) 1.492 1.470 ( 0.616 -1.869 -0.904) 2.166 1.470 ( 0.616 1.869 -0.904) 2.166 1.500 ( 1.721 -2.864 0.561) 3.388 1.500 ( 1.721 2.864 0.561) 3.388 1.576 ( 0.922 -1.362 -0.392) 1.691 1.576 ( 0.922 1.362 -0.392) 1.691 1.750 ( 2.487 -1.856 3.502) 4.679 1.750 ( 2.487 1.856 3.502) 4.679 1.876 ( 1.481 -1.782 -1.409) 2.712 1.876 ( 1.481 1.782 -1.409) 2.712 1.914 ( 2.083 -2.852 2.739) 4.469 1.914 ( 2.083 2.852 2.739) 4.469 1.975 ( -0.459 -1.958 1.001) 2.247 1.975 ( -0.459 1.958 1.001) 2.247 2.047 ( 0.355 -0.980 -0.626) 1.216 2.047 ( 0.355 0.980 -0.626) 1.216 2.138 ( 1.368 -0.610 2.219) 2.678 2.138 ( 1.368 0.610 2.219) 2.678 2.185 ( -1.889 -1.382 -3.423) 4.147 2.185 ( -1.889 1.382 -3.423) 4.147 2.237 ( -0.154 -1.271 2.462) 2.775 2.237 ( -0.154 1.271 2.462) 2.775 2.346 ( 1.001 -1.683 -1.624) 2.544 2.346 ( 1.001 1.683 -1.624) 2.544 2.428 ( -1.016 -1.881 -2.653) 3.407 2.428 ( -1.016 1.881 -2.653) 3.407 2.450 ( -1.027 -1.439 -1.102) 2.083 2.450 ( -1.027 1.439 -1.102) 2.083 2.599 ( -0.738 -1.503 0.231) 1.690 2.599 ( -0.738 1.503 0.231) 1.690 2.639 ( -1.017 -2.578 2.366) 3.644 2.639 ( -1.017 2.578 2.366) 3.644 2.675 ( -2.110 -1.508 -0.846) 2.728 2.675 ( -2.110 1.508 -0.846) 2.728 2.725 ( -0.228 -1.066 0.364) 1.149 2.725 ( -0.228 1.066 0.364) 1.149 2.793 ( 0.125 -1.728 -0.996) 1.999 2.793 ( 0.125 1.728 -0.996) 1.999 2.828 ( 1.557 -3.203 0.242) 3.570 2.828 ( 1.557 3.203 0.242) 3.570 2.871 ( -0.383 -0.223 -1.384) 1.453 2.871 ( -0.383 0.223 -1.384) 1.453 2.901 ( 0.876 -2.003 1.684) 2.759 2.901 ( 0.876 2.003 1.684) 2.759 2.985 ( -1.626 -0.528 0.676) 1.839 2.985 ( -1.626 0.528 0.676) 1.839 3.079 ( 1.162 -1.643 -0.645) 2.113 3.079 ( 1.162 1.643 -0.645) 2.113 3.159 ( -0.091 -1.875 1.624) 2.483 3.159 ( -0.091 1.875 1.624) 2.483 3.187 ( -0.559 -1.827 2.786) 3.378 3.187 ( -0.559 1.827 2.786) 3.378 3.226 ( 1.073 -0.786 1.233) 1.814 3.226 ( 1.073 0.786 1.233) 1.814 3.287 ( -1.811 -2.966 -1.139) 3.657 3.287 ( -1.811 2.966 -1.139) 3.657 3.378 ( 1.225 -1.777 0.094) 2.160 3.378 ( 1.225 1.777 0.094) 2.160 3.461 ( -1.394 -0.808 0.788) 1.794 3.461 ( -1.394 0.808 0.788) 1.794 3.522 ( -1.362 -1.507 -1.702) 2.650 3.522 ( -1.362 1.507 -1.702) 2.650 3.616 ( 1.232 -2.178 -0.327) 2.523 3.616 ( 1.232 2.178 -0.327) 2.523 3.676 ( 1.664 -1.813 -0.864) 2.607 3.676 ( 1.664 1.813 -0.864) 2.607 3.822 ( 0.909 -2.335 1.097) 2.735 3.822 ( 0.909 2.335 1.097) 2.735 3.933 ( 1.896 -0.333 -1.379) 2.368 3.933 ( 1.896 0.333 -1.379) 2.368 4.124 ( -1.598 -1.489 0.993) 2.399 4.124 ( -1.598 1.489 0.993) 2.399 4.190 ( -3.315 -5.744 -1.191) 6.738 4.190 ( -3.315 5.744 -1.191) 6.738 ======================= Grid point 54 (30/44) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -2.815 -3.258 -5.466) 6.958 0.663 ( -2.815 3.258 -5.466) 6.958 0.780 ( 2.081 -1.465 -0.116) 2.548 0.780 ( 2.081 1.465 -0.116) 2.548 0.866 ( -0.334 -0.880 -0.529) 1.080 0.866 ( -0.334 0.880 -0.529) 1.080 0.970 ( 0.767 -0.481 0.816) 1.219 0.970 ( 0.767 0.481 0.816) 1.219 1.006 ( -1.043 -3.314 1.707) 3.870 1.006 ( -1.043 3.314 1.707) 3.870 1.102 ( 0.952 -1.275 -1.849) 2.439 1.102 ( 0.952 1.275 -1.849) 2.439 1.118 ( 0.734 -1.883 -1.827) 2.724 1.118 ( 0.734 1.883 -1.827) 2.724 1.184 ( -1.904 -1.876 -1.395) 3.015 1.184 ( -1.904 1.876 -1.395) 3.015 1.213 ( 0.556 -2.046 -0.119) 2.124 1.213 ( 0.556 2.046 -0.119) 2.124 1.268 ( -0.608 -2.847 -4.362) 5.244 1.268 ( -0.608 2.847 -4.362) 5.244 1.364 ( 2.779 -1.000 4.245) 5.171 1.364 ( 2.779 1.000 4.245) 5.171 1.490 ( 0.789 -1.115 2.065) 2.476 1.490 ( 0.789 1.115 2.065) 2.476 1.538 ( 1.758 -0.217 -0.207) 1.784 1.538 ( 1.758 0.217 -0.207) 1.784 1.596 ( 1.020 -1.581 -0.726) 2.016 1.596 ( 1.020 1.581 -0.726) 2.016 1.786 ( 0.007 -1.695 3.960) 4.307 1.786 ( 0.007 1.695 3.960) 4.307 1.883 ( -0.630 -1.180 -1.398) 1.935 1.883 ( -0.630 1.180 -1.398) 1.935 1.955 ( 0.412 -0.822 2.603) 2.761 1.955 ( 0.412 0.822 2.603) 2.761 1.986 ( 1.704 -1.092 -0.940) 2.231 1.986 ( 1.704 1.092 -0.940) 2.231 2.070 ( 1.063 -1.463 -0.808) 1.981 2.070 ( 1.063 1.463 -0.808) 1.981 2.136 ( -1.410 -1.999 -1.174) 2.713 2.136 ( -1.410 1.999 -1.174) 2.713 2.162 ( -0.174 -1.304 -0.134) 1.323 2.162 ( -0.174 1.304 -0.134) 1.323 2.226 ( 0.175 -1.681 5.147) 5.417 2.226 ( 0.175 1.681 5.147) 5.417 2.350 ( 0.036 -2.132 -1.513) 2.615 2.350 ( 0.036 2.132 -1.513) 2.615 2.424 ( 0.028 -0.150 -1.682) 1.689 2.424 ( 0.028 0.150 -1.682) 1.689 2.456 ( 2.271 -1.451 -0.255) 2.707 2.456 ( 2.271 1.451 -0.255) 2.707 2.567 ( -3.423 -2.188 -0.582) 4.104 2.567 ( -3.423 2.188 -0.582) 4.104 2.590 ( -0.430 -1.222 0.536) 1.402 2.590 ( -0.430 1.222 0.536) 1.402 2.665 ( -0.607 -0.376 -2.363) 2.469 2.665 ( -0.607 0.376 -2.363) 2.469 2.738 ( 0.700 -0.859 0.291) 1.146 2.738 ( 0.700 0.859 0.291) 1.146 2.796 ( 1.137 -1.368 0.770) 1.938 2.796 ( 1.137 1.368 0.770) 1.938 2.831 ( -1.585 -0.894 0.495) 1.885 2.831 ( -1.585 0.894 0.495) 1.885 2.863 ( -1.428 -1.185 2.110) 2.810 2.863 ( -1.428 1.185 2.110) 2.810 2.929 ( 0.802 -2.948 0.019) 3.055 2.929 ( 0.802 2.948 0.019) 3.055 2.952 ( -0.149 -1.476 0.816) 1.693 2.952 ( -0.149 1.476 0.816) 1.693 3.072 ( -0.850 -2.565 -3.175) 4.169 3.072 ( -0.850 2.565 -3.175) 4.169 3.128 ( -1.565 -2.059 -0.907) 2.740 3.128 ( -1.565 2.059 -0.907) 2.740 3.208 ( 2.030 -0.886 2.437) 3.293 3.208 ( 2.030 0.886 2.437) 3.293 3.223 ( -0.949 -2.279 -0.378) 2.497 3.223 ( -0.949 2.279 -0.378) 2.497 3.305 ( 3.069 -3.407 1.202) 4.741 3.305 ( 3.069 3.407 1.202) 4.741 3.385 ( -1.789 -2.496 1.056) 3.247 3.385 ( -1.789 2.496 1.056) 3.247 3.435 ( -0.779 -1.111 -0.192) 1.370 3.435 ( -0.779 1.111 -0.192) 1.370 3.477 ( -0.749 -2.062 -2.340) 3.207 3.477 ( -0.749 2.062 -2.340) 3.207 3.662 ( 2.458 -2.675 0.662) 3.692 3.662 ( 2.458 2.675 0.662) 3.692 3.698 ( -0.591 -1.243 0.144) 1.383 3.698 ( -0.591 1.243 0.144) 1.383 3.853 ( 1.057 -4.544 1.671) 4.956 3.853 ( 1.057 4.544 1.671) 4.956 3.952 ( -0.108 -1.430 -1.143) 1.834 3.952 ( -0.108 1.430 -1.143) 1.834 4.087 ( -1.157 -1.470 0.259) 1.888 4.087 ( -1.157 1.470 0.259) 1.888 4.133 ( -1.257 -2.608 -1.287) 3.169 4.133 ( -1.257 2.608 -1.287) 3.169 ======================= Grid point 56 (31/44) ======================= q-point: (-0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 1.620 -1.955 -5.293) 5.871 0.649 ( 1.620 1.955 -5.293) 5.871 0.804 ( -0.261 -2.694 0.134) 2.710 0.804 ( -0.261 2.694 0.134) 2.710 0.857 ( -0.344 -1.004 -0.293) 1.101 0.857 ( -0.344 1.004 -0.293) 1.101 0.947 ( -2.517 -2.993 -0.857) 4.004 0.947 ( -2.517 2.993 -0.857) 4.004 1.016 ( 2.015 -0.450 2.233) 3.041 1.016 ( 2.015 0.450 2.233) 3.041 1.118 ( -0.311 -0.629 -0.789) 1.055 1.118 ( -0.311 0.629 -0.789) 1.055 1.143 ( 1.496 -1.816 -2.082) 3.142 1.143 ( 1.496 1.816 -2.082) 3.142 1.151 ( 0.029 -0.718 -0.178) 0.741 1.151 ( 0.029 0.718 -0.178) 0.741 1.221 ( -0.782 -1.448 -2.880) 3.317 1.221 ( -0.782 1.448 -2.880) 3.317 1.258 ( 0.673 -3.417 -2.351) 4.202 1.258 ( 0.673 3.417 -2.351) 4.202 1.389 ( -1.295 -1.743 4.103) 4.642 1.389 ( -1.295 1.743 4.103) 4.642 1.494 ( -0.363 -0.945 1.659) 1.944 1.494 ( -0.363 0.945 1.659) 1.944 1.554 ( -0.379 -0.120 -1.265) 1.326 1.554 ( -0.379 0.120 -1.265) 1.326 1.592 ( -2.219 -0.677 -0.144) 2.324 1.592 ( -2.219 0.677 -0.144) 2.324 1.752 ( -1.846 -2.503 3.211) 4.470 1.752 ( -1.846 2.503 3.211) 4.470 1.883 ( 0.558 -1.114 -0.673) 1.416 1.883 ( 0.558 1.114 -0.673) 1.416 1.939 ( -1.513 -1.471 1.692) 2.704 1.939 ( -1.513 1.471 1.692) 2.704 2.009 ( -0.043 -2.043 -0.509) 2.106 2.009 ( -0.043 2.043 -0.509) 2.106 2.060 ( -0.859 -2.832 0.979) 3.117 2.060 ( -0.859 2.832 0.979) 3.117 2.131 ( -0.470 -2.003 -0.193) 2.066 2.131 ( -0.470 2.003 -0.193) 2.066 2.146 ( -0.388 -2.382 -0.596) 2.486 2.146 ( -0.388 2.382 -0.596) 2.486 2.250 ( 1.209 -1.063 2.564) 3.027 2.250 ( 1.209 1.063 2.564) 3.027 2.358 ( 0.247 -1.437 -0.709) 1.621 2.358 ( 0.247 1.437 -0.709) 1.621 2.427 ( 0.403 -0.606 -0.434) 0.848 2.427 ( 0.403 0.606 -0.434) 0.848 2.495 ( -1.666 -1.646 -1.742) 2.919 2.495 ( -1.666 1.646 -1.742) 2.919 2.533 ( 3.117 -1.243 1.479) 3.667 2.533 ( 3.117 1.243 1.479) 3.667 2.611 ( 1.738 -1.358 -1.701) 2.785 2.611 ( 1.738 1.358 -1.701) 2.785 2.663 ( 0.794 -0.044 -2.456) 2.581 2.663 ( 0.794 0.044 -2.456) 2.581 2.715 ( -1.225 -0.644 1.053) 1.739 2.715 ( -1.225 0.644 1.053) 1.739 2.781 ( -3.010 -0.891 -0.478) 3.175 2.781 ( -3.010 0.891 -0.478) 3.175 2.818 ( 0.607 -2.608 1.428) 3.035 2.818 ( 0.607 2.608 1.428) 3.035 2.859 ( 0.404 -3.373 1.958) 3.921 2.859 ( 0.404 3.373 1.958) 3.921 2.911 ( -0.749 -2.069 0.468) 2.249 2.911 ( -0.749 2.069 0.468) 2.249 2.970 ( 1.400 -1.101 0.658) 1.899 2.970 ( 1.400 1.101 0.658) 1.899 3.068 ( -0.724 -1.606 -1.977) 2.648 3.068 ( -0.724 1.606 -1.977) 2.648 3.117 ( 1.175 -1.392 -1.229) 2.197 3.117 ( 1.175 1.392 -1.229) 2.197 3.207 ( -0.379 -0.788 -0.535) 1.025 3.207 ( -0.379 0.788 -0.535) 1.025 3.255 ( 0.341 -1.386 3.230) 3.531 3.255 ( 0.341 1.386 3.230) 3.531 3.319 ( -0.659 -2.585 0.369) 2.694 3.319 ( -0.659 2.585 0.369) 2.694 3.381 ( 0.992 -2.177 -0.645) 2.478 3.381 ( 0.992 2.177 -0.645) 2.478 3.421 ( 0.815 -0.586 0.266) 1.038 3.421 ( 0.815 0.586 0.266) 1.038 3.499 ( 1.653 -1.317 -1.643) 2.677 3.499 ( 1.653 1.317 -1.643) 2.677 3.652 ( -3.056 -1.597 0.540) 3.490 3.652 ( -3.056 1.597 0.540) 3.490 3.706 ( 1.057 -3.176 0.271) 3.358 3.706 ( 1.057 3.176 0.271) 3.358 3.845 ( -1.458 -2.399 1.672) 3.267 3.845 ( -1.458 2.399 1.672) 3.267 3.941 ( -0.510 -1.396 -1.197) 1.908 3.941 ( -0.510 1.396 -1.197) 1.908 4.095 ( 1.479 -1.865 0.538) 2.440 4.095 ( 1.479 1.865 0.538) 2.440 4.134 ( 1.361 -2.414 -1.514) 3.158 4.134 ( 1.361 2.414 -1.514) 3.158 ======================= Grid point 58 (32/44) ======================= q-point: (-0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 2.065 -3.465 -0.821) 4.117 0.703 ( 2.065 3.465 -0.821) 4.117 0.798 ( 0.562 -2.544 -0.309) 2.623 0.798 ( 0.562 2.544 -0.309) 2.623 0.844 ( -0.614 -2.855 -1.755) 3.407 0.844 ( -0.614 2.855 -1.755) 3.407 0.919 ( 0.255 -1.919 -0.205) 1.947 0.919 ( 0.255 1.919 -0.205) 1.947 1.032 ( -0.892 -1.511 -0.076) 1.756 1.032 ( -0.892 1.511 -0.076) 1.756 1.093 ( -2.462 -0.560 -2.320) 3.429 1.093 ( -2.462 0.560 -2.320) 3.429 1.139 ( -1.796 -1.543 1.666) 2.896 1.139 ( -1.796 1.543 1.666) 2.896 1.170 ( 1.177 -1.687 -0.787) 2.203 1.170 ( 1.177 1.687 -0.787) 2.203 1.241 ( 2.960 -4.128 -0.221) 5.085 1.241 ( 2.960 4.128 -0.221) 5.085 1.279 ( 0.183 -1.500 -0.147) 1.518 1.279 ( 0.183 1.500 -0.147) 1.518 1.333 ( -1.210 -1.245 -0.833) 1.926 1.333 ( -1.210 1.245 -0.833) 1.926 1.471 ( -2.643 -0.869 -1.686) 3.253 1.471 ( -2.643 0.869 -1.686) 3.253 1.505 ( -1.774 -2.944 0.304) 3.451 1.505 ( -1.774 2.944 0.304) 3.451 1.563 ( -0.693 -2.183 0.408) 2.326 1.563 ( -0.693 2.183 0.408) 2.326 1.720 ( -1.261 -1.769 2.071) 3.001 1.720 ( -1.261 1.769 2.071) 3.001 1.885 ( -0.314 -0.767 0.930) 1.246 1.885 ( -0.314 0.767 0.930) 1.246 1.905 ( -1.803 -0.097 1.601) 2.413 1.905 ( -1.803 0.097 1.601) 2.413 2.004 ( 0.081 -3.824 1.896) 4.269 2.004 ( 0.081 3.824 1.896) 4.269 2.046 ( -0.804 -0.809 -1.017) 1.528 2.046 ( -0.804 0.809 -1.017) 1.528 2.109 ( -0.717 -0.578 1.421) 1.694 2.109 ( -0.717 0.578 1.421) 1.694 2.160 ( 1.554 -1.912 -1.299) 2.786 2.160 ( 1.554 1.912 -1.299) 2.786 2.258 ( -0.485 -2.108 -0.334) 2.189 2.258 ( -0.485 2.108 -0.334) 2.189 2.354 ( -0.711 -1.116 -0.968) 1.639 2.354 ( -0.711 1.116 -0.968) 1.639 2.426 ( -0.454 -1.077 -0.973) 1.521 2.426 ( -0.454 1.077 -0.973) 1.521 2.477 ( 0.024 -1.756 -2.520) 3.072 2.477 ( 0.024 1.756 -2.520) 3.072 2.607 ( 3.405 -1.194 2.113) 4.182 2.607 ( 3.405 1.194 2.113) 4.182 2.641 ( -0.022 -0.557 -0.058) 0.560 2.641 ( -0.022 0.557 -0.058) 0.560 2.672 ( 1.047 -2.529 -0.791) 2.849 2.672 ( 1.047 2.529 -0.791) 2.849 2.714 ( -0.345 -1.566 -0.087) 1.606 2.714 ( -0.345 1.566 -0.087) 1.606 2.763 ( 1.783 -1.903 -0.034) 2.608 2.763 ( 1.783 1.903 -0.034) 2.608 2.820 ( 0.069 -1.248 -1.050) 1.633 2.820 ( 0.069 1.248 -1.050) 1.633 2.861 ( 0.606 -2.030 1.222) 2.446 2.861 ( 0.606 2.030 1.222) 2.446 2.918 ( -0.139 -2.285 1.605) 2.796 2.918 ( -0.139 2.285 1.605) 2.796 2.992 ( 0.626 -1.186 -0.060) 1.343 2.992 ( 0.626 1.186 -0.060) 1.343 3.049 ( -0.863 -0.310 -0.792) 1.211 3.049 ( -0.863 0.310 -0.792) 1.211 3.148 ( 0.097 -2.234 1.059) 2.474 3.148 ( 0.097 2.234 1.059) 2.474 3.175 ( -0.579 -1.719 2.687) 3.242 3.175 ( -0.579 1.719 2.687) 3.242 3.255 ( -0.118 -0.345 1.334) 1.383 3.255 ( -0.118 0.345 1.334) 1.383 3.329 ( -0.889 -0.596 0.929) 1.418 3.329 ( -0.889 0.596 0.929) 1.418 3.363 ( 0.100 -0.797 -2.583) 2.705 3.363 ( 0.100 0.797 -2.583) 2.705 3.471 ( 1.743 -1.658 2.191) 3.253 3.471 ( 1.743 1.658 2.191) 3.253 3.529 ( 0.829 -0.658 -2.005) 2.267 3.529 ( 0.829 0.658 -2.005) 2.267 3.589 ( -1.829 -2.505 -0.639) 3.167 3.589 ( -1.829 2.505 -0.639) 3.167 3.700 ( -1.443 -4.660 -0.612) 4.917 3.700 ( -1.443 4.660 -0.612) 4.917 3.817 ( -0.231 -1.590 0.888) 1.836 3.817 ( -0.231 1.590 0.888) 1.836 3.921 ( -1.787 -1.305 -1.243) 2.538 3.921 ( -1.787 1.305 -1.243) 2.538 4.134 ( 1.518 -2.469 1.248) 3.156 4.134 ( 1.518 2.469 1.248) 3.156 4.187 ( 3.138 -5.379 -1.477) 6.400 4.187 ( 3.138 5.379 -1.477) 6.400 ======================= Grid point 70 (33/44) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -2.270 0.000 -2.910) 3.691 0.462 ( 2.270 0.000 2.910) 3.691 0.511 ( -4.551 0.000 0.113) 4.552 0.511 ( 4.551 0.000 -0.113) 4.552 0.812 ( 0.488 0.000 -4.728) 4.754 0.812 ( -0.488 0.000 4.728) 4.754 0.866 ( -2.030 0.000 -10.710) 10.900 0.866 ( 2.030 0.000 10.710) 10.900 1.001 ( -2.887 0.000 0.934) 3.034 1.001 ( 2.887 0.000 -0.934) 3.034 1.027 ( -0.919 0.000 -2.931) 3.072 1.027 ( 0.919 0.000 2.931) 3.072 1.169 ( 2.595 0.000 -1.881) 3.205 1.169 ( -2.595 0.000 1.881) 3.205 1.193 ( 3.968 0.000 -3.301) 5.162 1.193 ( -3.968 0.000 3.301) 5.162 1.281 ( -1.958 0.000 0.478) 2.015 1.281 ( 1.958 0.000 -0.478) 2.015 1.307 ( -1.782 0.000 -2.700) 3.234 1.307 ( 1.782 0.000 2.700) 3.234 1.372 ( -2.686 0.000 -2.989) 4.019 1.372 ( 2.686 0.000 2.989) 4.019 1.497 ( 1.285 0.000 -3.835) 4.045 1.497 ( -1.285 0.000 3.835) 4.045 1.573 ( -1.946 0.000 -2.157) 2.905 1.573 ( 1.946 0.000 2.157) 2.905 1.687 ( -1.118 0.000 -0.639) 1.288 1.687 ( 1.118 0.000 0.639) 1.288 1.720 ( -0.402 0.000 -1.004) 1.082 1.720 ( 0.402 0.000 1.004) 1.082 1.799 ( 1.177 0.000 -4.820) 4.962 1.799 ( -1.177 0.000 4.820) 4.962 1.919 ( -1.379 0.000 -1.492) 2.032 1.919 ( 1.379 0.000 1.492) 2.032 2.101 ( -0.507 0.000 -0.122) 0.521 2.101 ( 0.507 0.000 0.122) 0.521 2.132 ( 2.264 0.000 -1.439) 2.683 2.132 ( -2.264 0.000 1.439) 2.683 2.200 ( -1.298 0.000 -1.044) 1.666 2.200 ( 1.298 0.000 1.044) 1.666 2.226 ( -0.111 0.000 -3.958) 3.959 2.226 ( 0.111 0.000 3.958) 3.959 2.271 ( -0.799 0.000 -0.263) 0.841 2.271 ( 0.799 0.000 0.263) 0.841 2.354 ( 1.920 0.000 -2.349) 3.034 2.354 ( -1.920 0.000 2.349) 3.034 2.424 ( -1.638 0.000 -5.639) 5.872 2.424 ( 1.638 0.000 5.639) 5.872 2.491 ( -0.843 0.000 -0.437) 0.949 2.491 ( 0.843 0.000 0.437) 0.949 2.562 ( -0.491 0.000 -2.244) 2.297 2.562 ( 0.491 0.000 2.244) 2.297 2.595 ( 0.633 0.000 -2.050) 2.146 2.595 ( -0.633 0.000 2.050) 2.146 2.685 ( -2.740 0.000 -0.069) 2.740 2.685 ( 2.740 0.000 0.069) 2.740 2.734 ( -0.147 0.000 -1.619) 1.625 2.734 ( 0.147 0.000 1.619) 1.625 2.793 ( -1.133 0.000 -2.922) 3.134 2.793 ( 1.133 0.000 2.922) 3.134 2.832 ( 3.334 0.000 -1.709) 3.747 2.832 ( -3.334 0.000 1.709) 3.747 2.893 ( 1.473 0.000 -2.090) 2.557 2.893 ( -1.473 0.000 2.090) 2.557 2.902 ( 0.321 0.000 -4.078) 4.090 2.902 ( -0.321 0.000 4.078) 4.090 3.010 ( -1.375 0.000 0.456) 1.448 3.010 ( 1.375 0.000 -0.456) 1.448 3.023 ( 0.651 0.000 -1.570) 1.700 3.023 ( -0.651 0.000 1.570) 1.700 3.152 ( -0.250 0.000 -2.038) 2.053 3.152 ( 0.250 0.000 2.038) 2.053 3.195 ( -1.088 0.000 -0.950) 1.444 3.195 ( 1.088 0.000 0.950) 1.444 3.257 ( -0.180 0.000 -0.427) 0.463 3.257 ( 0.180 0.000 0.427) 0.463 3.298 ( -0.510 0.000 -2.337) 2.392 3.298 ( 0.510 0.000 2.337) 2.392 3.349 ( -1.461 0.000 -0.689) 1.615 3.349 ( 1.461 0.000 0.689) 1.615 3.388 ( 0.851 0.000 -1.491) 1.717 3.388 ( -0.851 0.000 1.491) 1.717 3.482 ( 0.637 0.000 -0.965) 1.156 3.482 ( -0.637 0.000 0.965) 1.156 3.529 ( 2.762 0.000 -1.996) 3.408 3.529 ( -2.762 0.000 1.996) 3.408 3.772 ( -1.297 0.000 -2.000) 2.383 3.772 ( 1.297 0.000 2.000) 2.383 3.855 ( 0.930 0.000 -1.120) 1.455 3.855 ( -0.930 0.000 1.120) 1.455 4.002 ( 0.183 0.000 -0.665) 0.690 4.002 ( -0.183 0.000 0.665) 0.690 4.052 ( -0.271 0.000 -1.890) 1.910 4.052 ( 0.271 0.000 1.890) 1.910 4.285 ( -1.004 0.000 -1.945) 2.189 4.285 ( 1.004 0.000 1.945) 2.189 ======================= Grid point 72 (34/44) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -0.638 0.000 11.806) 11.823 0.440 ( 1.409 0.000 -8.954) 9.064 0.585 ( 6.813 0.000 -8.656) 11.015 0.605 ( 4.589 0.000 5.116) 6.873 0.802 ( -0.699 0.000 1.106) 1.308 0.830 ( -5.335 0.000 -0.962) 5.421 0.871 ( 2.793 0.000 -0.513) 2.840 0.900 ( -5.174 0.000 2.058) 5.569 0.959 ( 0.834 0.000 -3.651) 3.745 1.026 ( 3.100 0.000 2.780) 4.164 1.047 ( 1.727 0.000 -0.387) 1.770 1.079 ( -3.301 0.000 4.284) 5.408 1.095 ( 6.164 0.000 5.015) 7.946 1.169 ( -3.440 0.000 -3.996) 5.273 1.221 ( 5.306 0.000 2.521) 5.874 1.239 ( 0.444 0.000 -0.908) 1.011 1.253 ( -0.285 0.000 -1.141) 1.176 1.267 ( 0.434 0.000 -2.913) 2.945 1.305 ( 0.384 0.000 1.189) 1.250 1.352 ( 3.055 0.000 -3.732) 4.823 1.388 ( 3.744 0.000 -2.016) 4.252 1.441 ( 1.958 0.000 2.825) 3.437 1.495 ( 0.745 0.000 4.395) 4.458 1.542 ( 1.823 0.000 -1.857) 2.602 1.563 ( 2.896 0.000 -1.679) 3.348 1.617 ( 1.839 0.000 1.713) 2.513 1.694 ( 0.409 0.000 -0.096) 0.420 1.707 ( -0.412 0.000 -3.186) 3.212 1.722 ( 0.154 0.000 2.040) 2.046 1.744 ( 2.657 0.000 0.558) 2.715 1.773 ( -0.963 0.000 2.739) 2.903 1.840 ( 2.775 0.000 -5.076) 5.785 1.900 ( -0.308 0.000 -0.779) 0.837 1.971 ( 3.251 0.000 1.016) 3.406 2.049 ( -4.795 0.000 -0.713) 4.847 2.056 ( -3.210 0.000 0.200) 3.216 2.098 ( -1.259 0.000 1.660) 2.084 2.145 ( -4.453 0.000 -1.500) 4.699 2.162 ( -1.350 0.000 -0.534) 1.452 2.196 ( 2.365 0.000 1.178) 2.642 2.203 ( -1.432 0.000 -0.886) 1.684 2.226 ( -0.384 0.000 -1.124) 1.188 2.244 ( -0.835 0.000 1.330) 1.570 2.279 ( 2.529 0.000 -0.410) 2.562 2.354 ( -0.410 0.000 0.435) 0.598 2.414 ( 0.487 0.000 -2.628) 2.673 2.430 ( 3.047 0.000 -2.523) 3.956 2.456 ( -2.052 0.000 0.117) 2.056 2.471 ( 2.088 0.000 6.443) 6.773 2.487 ( -0.885 0.000 1.070) 1.389 2.561 ( 0.395 0.000 -2.758) 2.787 2.570 ( -0.617 0.000 0.516) 0.805 2.577 ( -0.279 0.000 1.689) 1.712 2.585 ( -0.084 0.000 -2.834) 2.835 2.638 ( -0.361 0.000 -0.527) 0.638 2.686 ( -2.461 0.000 1.629) 2.952 2.729 ( -0.916 0.000 0.848) 1.249 2.730 ( -1.428 0.000 0.737) 1.607 2.759 ( -0.351 0.000 -1.483) 1.524 2.766 ( -0.538 0.000 0.671) 0.860 2.814 ( -2.648 0.000 3.473) 4.367 2.818 ( 0.218 0.000 2.833) 2.841 2.887 ( -0.028 0.000 0.914) 0.914 2.892 ( -2.278 0.000 -2.787) 3.599 2.897 ( -2.142 0.000 -4.324) 4.825 2.926 ( 0.185 0.000 0.463) 0.498 2.960 ( -1.943 0.000 0.969) 2.171 2.997 ( -0.669 0.000 2.285) 2.381 3.000 ( -1.025 0.000 -2.989) 3.160 3.033 ( -0.145 0.000 2.295) 2.300 3.118 ( -0.914 0.000 0.256) 0.949 3.133 ( -0.322 0.000 0.044) 0.325 3.166 ( -3.673 0.000 -1.077) 3.827 3.202 ( -3.240 0.000 0.342) 3.258 3.248 ( -0.785 0.000 1.170) 1.409 3.257 ( -3.977 0.000 0.568) 4.017 3.266 ( -1.059 0.000 -4.393) 4.519 3.290 ( 2.067 0.000 -1.933) 2.830 3.332 ( 3.199 0.000 -3.175) 4.507 3.391 ( 0.950 0.000 1.561) 1.828 3.397 ( 0.387 0.000 0.560) 0.680 3.420 ( 1.759 0.000 -2.754) 3.268 3.451 ( -2.529 0.000 -0.609) 2.602 3.459 ( 0.603 0.000 0.425) 0.738 3.508 ( -0.193 0.000 4.078) 4.082 3.608 ( 2.575 0.000 0.316) 2.594 3.774 ( 1.257 0.000 -1.953) 2.322 3.813 ( 1.421 0.000 1.925) 2.392 3.843 ( -0.136 0.000 -0.283) 0.314 3.867 ( 0.284 0.000 0.411) 0.499 4.028 ( 1.494 0.000 -1.144) 1.882 4.049 ( 3.249 0.000 0.263) 3.260 4.058 ( 0.643 0.000 2.317) 2.404 4.060 ( 1.777 0.000 -0.672) 1.900 4.268 ( -0.653 0.000 -4.150) 4.201 4.296 ( -0.550 0.000 4.908) 4.939 ======================= Grid point 74 (35/44) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 6.040 0.000 3.553) 7.008 0.534 ( 5.840 0.000 -2.389) 6.310 0.669 ( -6.732 0.000 -0.982) 6.804 0.704 ( -1.278 0.000 -3.525) 3.749 0.710 ( 3.730 0.000 1.861) 4.169 0.758 ( -2.479 0.000 0.405) 2.512 0.807 ( 1.336 0.000 1.587) 2.075 0.887 ( -3.140 0.000 -1.258) 3.382 0.976 ( 3.219 0.000 2.898) 4.331 1.019 ( -1.453 0.000 0.309) 1.486 1.034 ( -0.438 0.000 3.592) 3.619 1.090 ( -3.713 0.000 -4.666) 5.963 1.113 ( 2.584 0.000 0.041) 2.585 1.165 ( -1.770 0.000 -2.141) 2.778 1.249 ( -0.524 0.000 -0.694) 0.870 1.249 ( -0.270 0.000 3.114) 3.126 1.308 ( 3.571 0.000 0.657) 3.631 1.328 ( 2.049 0.000 -2.005) 2.867 1.379 ( 5.196 0.000 2.538) 5.783 1.431 ( 2.386 0.000 -3.311) 4.081 1.445 ( 1.900 0.000 -0.963) 2.130 1.479 ( 0.607 0.000 2.181) 2.264 1.521 ( 3.047 0.000 1.571) 3.429 1.578 ( 0.495 0.000 0.624) 0.797 1.635 ( 0.245 0.000 3.550) 3.559 1.652 ( 0.289 0.000 -2.498) 2.515 1.678 ( -0.215 0.000 -4.184) 4.190 1.712 ( 2.927 0.000 -1.743) 3.406 1.716 ( -1.516 0.000 3.383) 3.707 1.762 ( -0.906 0.000 0.450) 1.012 1.808 ( 4.760 0.000 2.046) 5.181 1.904 ( 1.452 0.000 -4.205) 4.448 1.917 ( 0.736 0.000 -0.764) 1.060 1.957 ( -2.889 0.000 0.180) 2.895 1.980 ( -1.960 0.000 0.554) 2.036 2.013 ( -0.617 0.000 -0.092) 0.624 2.055 ( -1.981 0.000 1.400) 2.426 2.061 ( -2.578 0.000 -1.236) 2.859 2.152 ( 0.325 0.000 0.072) 0.333 2.165 ( -1.073 0.000 -0.311) 1.117 2.234 ( 1.356 0.000 -1.247) 1.842 2.246 ( 1.068 0.000 0.968) 1.441 2.255 ( 1.753 0.000 4.321) 4.663 2.309 ( -2.667 0.000 -2.191) 3.451 2.352 ( 3.397 0.000 -4.671) 5.775 2.413 ( -1.941 0.000 1.702) 2.581 2.436 ( 1.071 0.000 -1.023) 1.481 2.449 ( -0.904 0.000 1.768) 1.986 2.470 ( 0.576 0.000 -1.068) 1.213 2.509 ( 1.533 0.000 -1.217) 1.957 2.547 ( -1.356 0.000 -0.251) 1.379 2.564 ( -4.979 0.000 3.887) 6.317 2.590 ( -0.105 0.000 1.403) 1.406 2.600 ( 2.029 0.000 4.113) 4.586 2.618 ( -0.791 0.000 -1.660) 1.839 2.627 ( 0.253 0.000 -3.581) 3.590 2.716 ( 1.050 0.000 1.817) 2.098 2.733 ( 2.850 0.000 0.903) 2.990 2.757 ( -1.635 0.000 -2.652) 3.116 2.781 ( 0.871 0.000 1.673) 1.886 2.798 ( 0.769 0.000 -2.002) 2.144 2.805 ( -0.131 0.000 4.021) 4.024 2.819 ( -2.684 0.000 -3.048) 4.061 2.837 ( -4.355 0.000 1.505) 4.607 2.853 ( -0.838 0.000 0.868) 1.207 2.879 ( -2.513 0.000 -2.527) 3.564 2.969 ( 2.133 0.000 -1.147) 2.422 3.010 ( -0.634 0.000 1.674) 1.790 3.013 ( 1.181 0.000 1.466) 1.883 3.019 ( 0.050 0.000 -0.627) 0.629 3.091 ( -1.813 0.000 -0.012) 1.813 3.104 ( -2.106 0.000 0.064) 2.107 3.124 ( 1.327 0.000 0.430) 1.395 3.138 ( -1.432 0.000 0.601) 1.553 3.166 ( -3.316 0.000 -1.413) 3.604 3.186 ( -3.480 0.000 0.263) 3.490 3.277 ( 1.628 0.000 -3.927) 4.251 3.324 ( -0.228 0.000 -0.655) 0.693 3.368 ( -1.156 0.000 -0.702) 1.352 3.389 ( -0.839 0.000 2.428) 2.569 3.406 ( 1.423 0.000 1.501) 2.068 3.425 ( -0.774 0.000 -2.811) 2.915 3.443 ( 2.578 0.000 -1.453) 2.960 3.485 ( -0.451 0.000 2.162) 2.208 3.546 ( 3.756 0.000 0.803) 3.841 3.615 ( -1.853 0.000 0.472) 1.912 3.805 ( 1.094 0.000 -1.549) 1.897 3.818 ( -0.385 0.000 1.415) 1.467 3.844 ( 0.540 0.000 -1.990) 2.063 3.865 ( -0.780 0.000 2.188) 2.323 4.059 ( 1.333 0.000 -1.330) 1.883 4.071 ( 0.342 0.000 1.418) 1.459 4.117 ( 2.486 0.000 -2.267) 3.365 4.120 ( 2.378 0.000 2.396) 3.375 4.248 ( -0.947 0.000 -6.734) 6.801 4.260 ( -2.069 0.000 6.791) 7.100 ======================= Grid point 80 (36/44) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 1.577 4.714 -8.049) 9.460 0.521 ( -1.577 4.714 8.049) 9.460 0.560 ( 3.064 6.018 -9.615) 11.749 0.560 ( -3.064 6.018 9.615) 11.749 0.796 ( 0.545 -0.447 -2.087) 2.203 0.796 ( -0.545 -0.447 2.087) 2.203 0.956 ( -2.093 5.237 -6.607) 8.686 0.956 ( 2.093 5.237 6.607) 8.686 1.010 ( -2.258 -0.173 -3.061) 3.807 1.010 ( 2.258 -0.173 3.061) 3.807 1.039 ( -0.230 3.013 -2.581) 3.974 1.039 ( 0.230 3.013 2.581) 3.974 1.144 ( 2.956 -1.799 -3.471) 4.901 1.144 ( -2.956 -1.799 3.471) 4.901 1.193 ( -0.286 -0.425 -0.435) 0.673 1.193 ( 0.286 -0.425 0.435) 0.673 1.241 ( -1.844 -4.485 -2.399) 5.411 1.241 ( 1.844 -4.485 2.399) 5.411 1.306 ( 0.577 0.656 -2.674) 2.813 1.306 ( -0.577 0.656 2.674) 2.813 1.359 ( -0.617 -0.301 -1.303) 1.472 1.359 ( 0.617 -0.301 1.303) 1.472 1.488 ( -0.647 -1.212 -3.878) 4.114 1.488 ( 0.647 -1.212 3.878) 4.114 1.553 ( -0.676 -2.878 -1.853) 3.489 1.553 ( 0.676 -2.878 1.853) 3.489 1.624 ( -0.631 -4.611 -0.735) 4.711 1.624 ( 0.631 -4.611 0.735) 4.711 1.717 ( -0.777 1.317 -1.136) 1.905 1.717 ( 0.777 1.317 1.136) 1.905 1.861 ( 0.798 2.894 -2.661) 4.011 1.861 ( -0.798 2.894 2.661) 4.011 1.893 ( -0.871 -1.409 -0.949) 1.909 1.893 ( 0.871 -1.409 0.949) 1.909 2.080 ( -1.440 -2.029 -1.247) 2.783 2.080 ( 1.440 -2.029 1.247) 2.783 2.114 ( -1.444 -2.410 0.010) 2.809 2.114 ( 1.444 -2.410 -0.010) 2.809 2.160 ( -1.908 -1.747 -1.730) 3.112 2.160 ( 1.908 -1.747 1.730) 3.112 2.222 ( 0.425 -1.145 -2.354) 2.652 2.222 ( -0.425 -1.145 2.354) 2.652 2.259 ( 0.300 -0.528 -0.770) 0.980 2.259 ( -0.300 -0.528 0.770) 0.980 2.351 ( -0.372 0.001 -0.225) 0.435 2.351 ( 0.372 0.001 0.225) 0.435 2.420 ( -1.087 -1.500 -1.004) 2.107 2.420 ( 1.087 -1.500 1.004) 2.107 2.468 ( -0.618 -1.330 -1.395) 2.024 2.468 ( 0.618 -1.330 1.395) 2.024 2.557 ( -0.518 0.336 -2.197) 2.282 2.557 ( 0.518 0.336 2.197) 2.282 2.639 ( -0.016 3.408 -1.108) 3.584 2.639 ( 0.016 3.408 1.108) 3.584 2.691 ( 0.417 0.047 -0.769) 0.876 2.691 ( -0.417 0.047 0.769) 0.876 2.738 ( -1.208 0.705 -1.192) 1.837 2.738 ( 1.208 0.705 1.192) 1.837 2.798 ( -0.466 0.424 -0.706) 0.946 2.798 ( 0.466 0.424 0.706) 0.946 2.831 ( 2.134 -0.979 -2.486) 3.420 2.831 ( -2.134 -0.979 2.486) 3.420 2.867 ( 0.001 -0.254 -2.857) 2.868 2.867 ( -0.001 -0.254 2.857) 2.868 2.946 ( -0.773 0.419 -0.268) 0.919 2.946 ( 0.773 0.419 0.268) 0.919 2.987 ( 0.030 -0.650 -2.854) 2.927 2.987 ( -0.030 -0.650 2.854) 2.927 3.058 ( -0.086 2.843 -2.325) 3.674 3.058 ( 0.086 2.843 2.325) 3.674 3.149 ( -3.634 -0.783 -1.097) 3.876 3.149 ( 3.634 -0.783 1.097) 3.876 3.204 ( -1.781 0.805 0.253) 1.971 3.204 ( 1.781 0.805 -0.253) 1.971 3.238 ( -1.286 -0.760 -1.217) 1.927 3.238 ( 1.286 -0.760 1.217) 1.927 3.289 ( -0.501 0.452 -2.146) 2.249 3.289 ( 0.501 0.452 2.146) 2.249 3.356 ( 0.855 -0.448 -2.857) 3.015 3.356 ( -0.855 -0.448 2.857) 3.015 3.418 ( -2.746 2.366 -2.221) 4.251 3.418 ( 2.746 2.366 2.221) 4.251 3.483 ( -1.070 -0.530 -1.957) 2.293 3.483 ( 1.070 -0.530 1.957) 2.293 3.533 ( -0.393 1.260 -2.933) 3.217 3.533 ( 0.393 1.260 2.933) 3.217 3.752 ( -1.827 -1.931 -2.665) 3.764 3.752 ( 1.827 -1.931 2.665) 3.764 3.852 ( 2.088 -0.203 -2.442) 3.219 3.852 ( -2.088 -0.203 2.442) 3.219 3.954 ( 0.037 -4.128 -1.739) 4.480 3.954 ( -0.037 -4.128 1.739) 4.480 4.054 ( 0.992 1.654 -1.151) 2.246 4.054 ( -0.992 1.654 1.151) 2.246 4.302 ( -0.238 0.160 -5.551) 5.559 4.302 ( 0.238 0.160 5.551) 5.559 ======================= Grid point 82 (37/44) ======================= q-point: ( 0.20 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -1.168 5.482 2.586) 6.173 0.526 ( 1.310 5.767 2.369) 6.370 0.589 ( 2.977 3.923 -4.782) 6.864 0.643 ( 4.684 2.273 -1.334) 5.374 0.775 ( -2.635 -0.668 0.631) 2.790 0.851 ( 2.778 -0.975 0.346) 2.964 0.900 ( -4.297 4.188 -0.190) 6.003 0.904 ( -5.249 -0.027 -0.758) 5.304 0.996 ( -1.879 2.142 -0.481) 2.890 1.039 ( 0.237 -1.041 2.508) 2.726 1.057 ( 3.036 2.072 0.905) 3.785 1.072 ( -0.034 1.144 -0.413) 1.216 1.120 ( 4.507 1.770 5.423) 7.270 1.155 ( -1.140 -2.064 -1.776) 2.952 1.184 ( 0.384 -1.391 -0.405) 1.499 1.229 ( 0.013 -0.659 -1.410) 1.556 1.238 ( 1.286 -2.005 0.173) 2.388 1.295 ( 2.827 1.713 1.544) 3.648 1.331 ( 3.147 -2.137 -0.255) 3.813 1.343 ( 1.456 0.767 -3.630) 3.985 1.364 ( 2.829 -0.129 -3.002) 4.127 1.399 ( 2.708 -2.248 1.766) 3.938 1.486 ( 2.566 -1.118 3.801) 4.720 1.526 ( 0.725 -2.902 -1.037) 3.166 1.550 ( 2.243 -0.981 -0.101) 2.450 1.574 ( 0.589 -5.360 -0.148) 5.394 1.626 ( 0.738 -5.821 0.575) 5.895 1.656 ( 1.283 -0.255 1.358) 1.886 1.711 ( 0.215 -2.425 -1.118) 2.679 1.748 ( 0.528 3.049 -1.127) 3.294 1.839 ( -0.470 2.543 0.998) 2.772 1.878 ( 1.122 1.073 -2.722) 3.133 1.895 ( 1.510 1.485 -0.319) 2.141 1.937 ( 1.970 -2.304 0.003) 3.031 2.032 ( -2.574 -1.629 -1.970) 3.628 2.055 ( -3.481 0.483 0.016) 3.515 2.094 ( -2.167 -1.169 1.564) 2.917 2.098 ( -0.805 -3.127 -0.657) 3.295 2.135 ( -0.538 -1.981 0.613) 2.142 2.175 ( 0.707 -1.900 2.570) 3.273 2.208 ( 0.705 -0.333 -1.395) 1.598 2.230 ( -0.575 1.073 -1.524) 1.951 2.252 ( 0.467 -0.785 1.270) 1.565 2.301 ( 1.812 1.794 -1.113) 2.783 2.339 ( -0.863 -1.100 0.367) 1.446 2.379 ( 1.974 -1.909 -2.497) 3.712 2.417 ( 0.932 -2.672 -0.542) 2.881 2.442 ( -0.282 -0.605 0.105) 0.676 2.452 ( 0.022 -1.172 2.599) 2.851 2.479 ( -0.073 -0.519 0.092) 0.533 2.546 ( 0.123 -0.452 -0.778) 0.908 2.590 ( 0.525 1.356 0.618) 1.580 2.607 ( -1.565 1.264 0.766) 2.152 2.629 ( -0.191 3.264 -0.943) 3.403 2.663 ( -1.433 2.649 0.784) 3.112 2.678 ( -1.523 -0.557 1.014) 1.912 2.706 ( -1.497 -1.848 0.962) 2.566 2.736 ( -1.016 -1.431 -1.899) 2.586 2.751 ( -0.539 0.816 2.002) 2.228 2.778 ( -3.721 1.874 1.394) 4.394 2.809 ( 0.431 -0.227 0.482) 0.685 2.827 ( -0.250 0.625 0.843) 1.079 2.840 ( -1.972 -1.923 -0.438) 2.789 2.874 ( 0.322 -0.659 -1.619) 1.778 2.934 ( -1.518 -0.167 1.892) 2.431 2.958 ( 1.334 0.026 -1.019) 1.679 2.988 ( -3.324 3.791 -0.675) 5.087 3.021 ( -0.492 2.551 1.904) 3.221 3.025 ( 0.412 -0.071 -1.108) 1.184 3.043 ( -1.840 3.056 -1.934) 4.058 3.092 ( -1.006 -2.663 -1.437) 3.189 3.135 ( -1.852 0.923 0.124) 2.073 3.178 ( -2.736 -2.275 0.621) 3.612 3.195 ( -2.140 1.296 -1.167) 2.761 3.218 ( -2.094 1.685 -0.026) 2.688 3.253 ( -1.044 0.293 0.628) 1.252 3.281 ( 0.811 -0.024 -1.144) 1.402 3.322 ( 3.769 -0.328 0.255) 3.792 3.330 ( 0.176 1.038 -0.642) 1.233 3.380 ( 0.797 0.627 -2.450) 2.652 3.430 ( 2.406 0.913 -0.837) 2.706 3.440 ( 0.003 1.239 1.508) 1.952 3.464 ( -2.193 1.099 -0.751) 2.565 3.481 ( -0.621 2.228 -0.325) 2.336 3.495 ( 0.021 0.033 4.076) 4.077 3.602 ( 2.578 -0.840 -0.585) 2.774 3.740 ( 0.683 -2.122 -1.521) 2.699 3.806 ( 1.164 -1.246 1.560) 2.311 3.819 ( 0.679 -1.657 1.934) 2.636 3.876 ( 0.587 -0.207 -1.652) 1.766 3.982 ( 2.009 -2.492 -0.389) 3.224 4.013 ( 3.297 -3.869 -0.020) 5.083 4.047 ( 1.312 0.403 0.781) 1.579 4.079 ( 1.251 1.220 -0.408) 1.794 4.263 ( -2.561 -1.154 -1.750) 3.309 4.290 ( -1.974 -1.085 2.681) 3.502 ======================= Grid point 84 (38/44) ======================= q-point: ( 0.40 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 4.508 1.386 2.746) 5.458 0.566 ( 1.281 2.717 -1.410) 3.318 0.672 ( 2.970 0.979 -1.103) 3.316 0.689 ( -2.954 1.714 -2.796) 4.413 0.721 ( 0.584 0.255 1.002) 1.187 0.772 ( -4.334 2.172 1.270) 5.012 0.856 ( 0.797 3.609 1.085) 3.852 0.898 ( -1.354 1.338 -1.449) 2.393 0.973 ( 2.400 -0.072 1.421) 2.790 1.030 ( 0.790 0.547 0.527) 1.096 1.053 ( -1.866 1.682 2.701) 3.689 1.102 ( -0.310 -0.435 0.929) 1.071 1.113 ( -2.093 0.991 -3.105) 3.874 1.130 ( -1.518 -2.564 -1.607) 3.385 1.206 ( 0.997 -3.218 -0.052) 3.370 1.243 ( -1.678 -0.930 0.862) 2.104 1.278 ( 2.576 -2.440 -0.996) 3.685 1.315 ( -0.148 -2.706 0.582) 2.771 1.400 ( 4.640 1.159 2.210) 5.269 1.421 ( 4.041 -1.311 -1.032) 4.372 1.444 ( 2.601 0.965 -1.487) 3.147 1.481 ( 0.446 0.333 1.309) 1.422 1.521 ( 0.917 -1.107 1.874) 2.361 1.537 ( 0.621 -3.113 -1.875) 3.687 1.595 ( 2.755 -5.011 0.476) 5.739 1.639 ( 2.335 -4.416 1.410) 5.191 1.648 ( 1.295 -2.611 -0.146) 2.918 1.672 ( -0.925 -4.026 -0.634) 4.179 1.698 ( 0.272 1.602 -0.894) 1.855 1.733 ( -1.437 2.427 -0.448) 2.856 1.856 ( 2.146 3.046 -0.331) 3.741 1.890 ( -0.282 -1.373 0.708) 1.570 1.930 ( -0.223 0.322 -1.086) 1.154 1.968 ( 1.295 0.575 -1.561) 2.108 1.976 ( -1.317 0.741 0.510) 1.595 2.001 ( -1.328 -0.815 -0.199) 1.571 2.058 ( -0.175 0.467 -1.446) 1.530 2.087 ( -1.301 0.188 1.563) 2.043 2.126 ( 0.236 -1.719 -0.674) 1.861 2.154 ( -2.522 -0.440 0.419) 2.595 2.228 ( 2.157 -1.329 2.097) 3.288 2.243 ( 0.844 0.967 -0.872) 1.552 2.268 ( 0.910 -0.421 1.045) 1.448 2.301 ( -2.099 -0.623 0.091) 2.192 2.362 ( 3.165 1.116 -2.932) 4.456 2.415 ( -0.174 -0.847 0.306) 0.917 2.431 ( 0.659 -0.054 -1.428) 1.573 2.441 ( 0.321 -1.428 -0.343) 1.503 2.460 ( 0.202 -1.692 1.348) 2.173 2.477 ( 0.835 -0.813 -1.933) 2.257 2.534 ( -2.594 -2.275 4.677) 5.812 2.547 ( -0.926 -0.141 -0.006) 0.937 2.595 ( -1.232 0.906 -0.781) 1.717 2.600 ( -1.720 0.860 1.257) 2.298 2.643 ( -1.808 0.186 -1.398) 2.293 2.644 ( -1.292 -0.454 0.101) 1.374 2.693 ( 3.023 2.024 0.447) 3.665 2.732 ( -0.315 -0.674 1.409) 1.593 2.770 ( 2.078 -0.567 0.872) 2.324 2.787 ( 0.851 -0.138 -1.934) 2.117 2.803 ( 0.864 2.090 -0.192) 2.270 2.811 ( -0.867 0.340 1.610) 1.860 2.824 ( 0.123 1.713 1.172) 2.079 2.849 ( -2.742 0.143 -1.934) 3.359 2.878 ( -1.695 1.530 0.286) 2.301 2.905 ( -2.910 2.348 -1.301) 3.958 2.975 ( 0.349 -0.719 -1.376) 1.592 2.995 ( -1.046 0.131 2.611) 2.815 3.021 ( -0.402 1.012 2.380) 2.617 3.024 ( -0.653 0.754 -2.503) 2.694 3.083 ( 0.714 -1.560 -1.322) 2.166 3.104 ( -0.448 -0.351 -1.240) 1.364 3.125 ( -2.573 1.803 -1.851) 3.647 3.153 ( -3.468 2.966 2.485) 5.195 3.174 ( 1.055 1.170 2.124) 2.645 3.208 ( -1.754 0.374 -2.179) 2.822 3.320 ( 1.675 -0.093 -0.040) 1.678 3.343 ( 1.009 3.690 -0.728) 3.894 3.370 ( -0.950 0.648 -0.038) 1.151 3.401 ( -0.331 1.167 0.565) 1.339 3.409 ( -0.176 -0.571 -1.306) 1.436 3.416 ( -0.492 -0.021 -0.474) 0.683 3.469 ( 0.770 1.199 -0.441) 1.492 3.494 ( -0.676 0.509 1.948) 2.123 3.534 ( 4.067 0.227 0.557) 4.112 3.604 ( -2.032 -0.522 0.650) 2.197 3.769 ( 1.392 -2.598 -0.499) 2.989 3.791 ( -0.850 -2.060 -0.757) 2.354 3.863 ( 1.413 0.520 1.243) 1.953 3.882 ( -0.365 1.421 -0.165) 1.477 4.023 ( 2.325 -2.523 0.361) 3.450 4.057 ( -0.020 -2.205 -0.528) 2.267 4.105 ( 2.818 -1.407 -1.585) 3.526 4.113 ( 1.682 -0.650 1.117) 2.121 4.208 ( -1.789 -3.400 -2.955) 4.847 4.229 ( -3.047 -2.695 3.571) 5.412 ======================= Grid point 90 (39/44) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.672 7.365 -4.679) 8.752 0.650 ( -0.672 7.365 4.679) 8.752 0.711 ( 0.801 7.562 -5.034) 9.120 0.711 ( -0.801 7.562 5.034) 9.120 0.811 ( -1.415 1.900 -0.378) 2.399 0.811 ( 1.415 1.900 0.378) 2.399 0.968 ( 0.058 -2.676 -3.579) 4.470 0.968 ( -0.058 -2.676 3.579) 4.470 1.008 ( -3.137 -1.000 -1.264) 3.527 1.008 ( 3.137 -1.000 1.264) 3.527 1.088 ( 0.689 -2.561 -4.034) 4.828 1.088 ( -0.689 -2.561 4.034) 4.828 1.131 ( -1.419 1.184 -1.961) 2.695 1.131 ( 1.419 1.184 1.961) 2.695 1.151 ( -0.453 -1.213 -1.368) 1.883 1.151 ( 0.453 -1.213 1.368) 1.883 1.215 ( -1.736 1.469 -0.529) 2.335 1.215 ( 1.736 1.469 0.529) 2.335 1.314 ( 0.325 0.354 -3.648) 3.679 1.314 ( -0.325 0.354 3.648) 3.679 1.352 ( 1.138 -0.742 -2.229) 2.611 1.352 ( -1.138 -0.742 2.229) 2.611 1.437 ( -0.701 -3.053 -2.119) 3.782 1.437 ( 0.701 -3.053 2.119) 3.782 1.493 ( 0.479 -1.695 -1.599) 2.379 1.493 ( -0.479 -1.695 1.599) 2.379 1.564 ( -1.529 -1.280 -1.200) 2.327 1.564 ( 1.529 -1.280 1.200) 2.327 1.735 ( -0.291 0.534 -1.089) 1.247 1.735 ( 0.291 0.534 1.089) 1.247 1.852 ( -0.286 -0.934 -1.370) 1.683 1.852 ( 0.286 -0.934 1.370) 1.683 1.922 ( 0.946 1.338 -2.393) 2.900 1.922 ( -0.946 1.338 2.393) 2.900 2.026 ( -1.178 -2.441 -2.053) 3.400 2.026 ( 1.178 -2.441 2.053) 3.400 2.079 ( -0.719 -0.492 -0.162) 0.886 2.079 ( 0.719 -0.492 0.162) 0.886 2.122 ( 1.726 -2.545 -1.222) 3.309 2.122 ( -1.726 -2.545 1.222) 3.309 2.194 ( 0.093 -1.379 -1.250) 1.864 2.194 ( -0.093 -1.379 1.250) 1.864 2.250 ( -1.068 -0.514 -0.343) 1.234 2.250 ( 1.068 -0.514 0.343) 1.234 2.344 ( -0.356 -0.789 -2.640) 2.779 2.344 ( 0.356 -0.789 2.640) 2.779 2.393 ( 0.924 0.080 -1.983) 2.189 2.393 ( -0.924 0.080 1.983) 2.189 2.445 ( 0.310 -1.299 -3.291) 3.551 2.445 ( -0.310 -1.299 3.291) 3.551 2.587 ( 0.165 2.440 -0.682) 2.538 2.587 ( -0.165 2.440 0.682) 2.538 2.681 ( 0.121 -0.457 -0.334) 0.579 2.681 ( -0.121 -0.457 0.334) 0.579 2.715 ( -1.155 3.067 -2.131) 3.909 2.715 ( 1.155 3.067 2.131) 3.909 2.743 ( -0.508 -0.501 -2.829) 2.918 2.743 ( 0.509 -0.501 2.829) 2.918 2.791 ( -2.331 -1.716 -2.575) 3.874 2.791 ( 2.331 -1.716 2.575) 3.874 2.803 ( 1.394 -0.887 -0.979) 1.921 2.803 ( -1.394 -0.887 0.979) 1.921 2.867 ( -1.918 0.194 -0.882) 2.120 2.867 ( 1.918 0.194 0.882) 2.120 2.919 ( 0.676 -1.771 -1.812) 2.622 2.919 ( -0.676 -1.771 1.812) 2.622 3.006 ( -1.375 1.482 -1.245) 2.374 3.006 ( 1.375 1.482 1.245) 2.374 3.065 ( -0.812 -1.988 -0.864) 2.315 3.065 ( 0.812 -1.988 0.864) 2.315 3.156 ( -1.439 1.235 0.142) 1.902 3.156 ( 1.439 1.235 -0.142) 1.902 3.227 ( -2.267 1.451 0.516) 2.741 3.227 ( 2.267 1.451 -0.516) 2.741 3.247 ( -0.903 0.787 -0.915) 1.507 3.247 ( 0.903 0.787 0.915) 1.507 3.301 ( -0.461 -0.207 -1.577) 1.655 3.301 ( 0.461 -0.207 1.577) 1.655 3.347 ( -1.186 0.827 -2.117) 2.563 3.347 ( 1.186 0.827 2.117) 2.563 3.461 ( -1.178 1.403 -1.495) 2.365 3.461 ( 1.178 1.403 1.495) 2.365 3.486 ( -1.218 1.699 -1.943) 2.854 3.486 ( 1.218 1.699 1.943) 2.854 3.567 ( 0.083 1.251 -3.192) 3.430 3.567 ( -0.083 1.251 3.192) 3.430 3.698 ( -1.835 -3.142 -3.053) 4.750 3.698 ( 1.835 -3.142 3.053) 4.750 3.846 ( 0.759 -0.669 -2.073) 2.306 3.846 ( -0.759 -0.669 2.073) 2.306 3.889 ( -0.261 -1.782 -1.778) 2.531 3.889 ( 0.261 -1.782 1.778) 2.531 4.108 ( -0.385 3.522 -0.112) 3.545 4.108 ( 0.385 3.522 0.112) 3.545 4.269 ( 0.321 -3.206 -4.687) 5.688 4.269 ( -0.321 -3.206 4.687) 5.688 ======================= Grid point 92 (40/44) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -4.292 6.830 0.198) 8.069 0.669 ( 0.789 7.675 4.542) 8.953 0.690 ( 0.900 3.951 -3.885) 5.614 0.729 ( 0.911 6.510 -2.621) 7.077 0.778 ( -2.446 0.412 0.509) 2.532 0.846 ( 1.327 0.486 -1.193) 1.850 0.902 ( -3.263 0.856 0.044) 3.374 0.971 ( -1.286 0.813 0.686) 1.669 1.007 ( 2.156 -1.017 2.001) 3.113 1.043 ( -0.304 1.722 0.140) 1.755 1.066 ( 0.319 0.062 0.136) 0.352 1.082 ( -1.189 -1.946 -0.682) 2.380 1.118 ( -0.097 -0.401 0.041) 0.414 1.140 ( -1.468 -0.824 2.291) 2.843 1.172 ( 0.874 -0.865 0.166) 1.241 1.201 ( 3.463 -0.527 1.843) 3.958 1.213 ( 0.488 -1.888 -0.851) 2.128 1.252 ( 1.276 -2.302 -0.418) 2.665 1.301 ( -2.731 -2.777 -1.016) 4.025 1.309 ( 2.515 -0.896 2.448) 3.622 1.370 ( 4.023 -2.448 -0.013) 4.709 1.411 ( 3.137 -0.889 -4.445) 5.513 1.433 ( -0.058 -2.021 0.568) 2.100 1.460 ( 2.848 -0.815 0.297) 2.977 1.509 ( 1.280 -0.405 0.176) 1.354 1.518 ( 1.741 -1.644 1.254) 2.703 1.557 ( 0.909 -0.344 -0.639) 1.163 1.588 ( 0.608 -3.768 0.576) 3.860 1.736 ( 1.448 2.753 -0.712) 3.191 1.788 ( 1.946 0.092 -1.469) 2.440 1.861 ( 0.062 -0.766 0.407) 0.869 1.869 ( 1.446 0.474 0.703) 1.676 1.918 ( 0.763 1.208 1.892) 2.371 1.953 ( 2.148 2.210 -2.019) 3.685 1.996 ( -1.574 -1.498 -2.689) 3.457 2.038 ( -1.935 -1.823 0.479) 2.701 2.062 ( 0.778 -2.025 1.169) 2.465 2.078 ( -0.879 0.734 -0.352) 1.198 2.092 ( -0.207 -1.999 1.645) 2.597 2.139 ( -0.040 -0.904 0.017) 0.905 2.177 ( -0.566 -3.070 -1.584) 3.501 2.205 ( 1.049 -2.970 -0.471) 3.185 2.251 ( 1.285 0.608 -0.698) 1.584 2.306 ( 1.536 -1.191 1.060) 2.214 2.338 ( 0.836 0.875 -1.391) 1.843 2.369 ( 1.280 -1.249 1.070) 2.084 2.375 ( -0.217 1.262 -0.285) 1.311 2.410 ( -0.855 -1.471 0.019) 1.702 2.428 ( 1.118 -1.003 1.477) 2.107 2.464 ( 0.295 -1.408 -0.758) 1.626 2.577 ( -0.307 2.234 -0.069) 2.256 2.609 ( -2.262 0.537 0.792) 2.456 2.630 ( -1.438 0.260 1.130) 1.847 2.647 ( -2.509 -0.221 0.949) 2.691 2.669 ( -3.257 -0.306 -0.239) 3.280 2.678 ( -1.239 0.880 -0.023) 1.520 2.720 ( -1.083 -0.028 -1.148) 1.579 2.736 ( 0.416 2.808 1.710) 3.314 2.763 ( -0.699 -1.920 -1.309) 2.426 2.788 ( -1.014 1.140 0.675) 1.669 2.799 ( 0.998 -0.334 -1.642) 1.950 2.838 ( -1.679 -1.050 0.202) 1.991 2.849 ( -0.485 2.121 -0.586) 2.253 2.865 ( 1.291 0.209 -0.022) 1.308 2.899 ( 0.367 -1.969 1.098) 2.284 2.975 ( -0.048 1.474 -0.889) 1.722 2.990 ( 0.625 -0.967 2.321) 2.591 3.018 ( -0.542 -3.394 -1.211) 3.644 3.048 ( -0.712 0.452 -2.062) 2.228 3.071 ( -1.020 -1.009 -1.268) 1.915 3.120 ( -3.288 4.623 -1.782) 5.947 3.154 ( 0.887 1.184 1.396) 2.034 3.170 ( -3.508 2.297 -1.223) 4.367 3.221 ( -1.100 0.751 -0.271) 1.360 3.245 ( -0.787 0.541 0.974) 1.364 3.282 ( 0.102 -0.119 3.027) 3.031 3.296 ( 1.305 -0.789 -0.872) 1.757 3.306 ( 0.322 0.103 2.337) 2.361 3.334 ( 0.716 2.077 -1.728) 2.795 3.376 ( 1.379 -0.336 -1.394) 1.989 3.448 ( -0.030 1.347 1.034) 1.698 3.463 ( -0.452 0.788 1.087) 1.417 3.495 ( -2.631 1.189 0.284) 2.901 3.512 ( 1.247 1.253 -2.033) 2.694 3.543 ( -0.343 2.479 2.568) 3.586 3.586 ( 3.296 0.793 -1.526) 3.718 3.690 ( 1.225 -3.136 -1.828) 3.831 3.758 ( 2.522 -3.396 2.257) 4.795 3.813 ( -1.084 1.209 1.732) 2.374 3.852 ( 1.170 -1.223 -0.180) 1.702 3.928 ( 2.839 -3.634 -2.146) 5.086 3.948 ( 2.984 -1.727 -0.654) 3.509 4.083 ( -1.611 3.217 0.220) 3.605 4.108 ( -0.162 1.711 0.070) 1.720 4.215 ( -3.716 -3.191 1.935) 5.266 4.244 ( -2.840 -3.373 -1.060) 4.535 ======================= Grid point 94 (41/44) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.271 2.705 0.869) 2.854 0.602 ( -4.584 0.442 -1.359) 4.802 0.729 ( 2.197 4.605 1.484) 5.314 0.763 ( -0.449 3.319 -1.163) 3.545 0.781 ( 3.308 6.242 -1.410) 7.204 0.842 ( -2.074 3.322 1.244) 4.110 0.892 ( 2.178 0.521 -1.602) 2.753 0.947 ( -1.760 2.168 2.647) 3.848 1.000 ( 0.591 2.959 -0.413) 3.045 1.041 ( 1.085 0.804 0.507) 1.443 1.068 ( -3.683 0.147 0.173) 3.690 1.075 ( -1.225 -1.435 0.931) 2.104 1.102 ( 1.656 -1.854 -2.995) 3.893 1.112 ( 0.164 0.095 2.278) 2.286 1.161 ( -0.664 -0.520 0.625) 1.050 1.201 ( -3.974 -2.478 -1.387) 4.884 1.228 ( 1.436 -2.299 -1.757) 3.230 1.250 ( -0.142 -3.784 1.652) 4.131 1.321 ( 3.018 -6.426 -0.226) 7.103 1.364 ( -0.267 -7.605 0.562) 7.631 1.448 ( 3.103 -0.080 1.706) 3.542 1.480 ( 1.702 -0.852 2.796) 3.383 1.488 ( 3.693 -0.152 -2.742) 4.602 1.508 ( 1.043 -1.089 -0.764) 1.690 1.539 ( 1.279 -2.734 -0.336) 3.037 1.557 ( 2.358 -0.489 -0.336) 2.431 1.568 ( -0.366 -0.729 0.887) 1.206 1.610 ( 0.353 -2.559 0.305) 2.601 1.772 ( 1.279 3.654 -2.523) 4.621 1.800 ( -0.716 2.968 0.674) 3.127 1.857 ( 1.417 -1.743 1.065) 2.486 1.899 ( 0.265 -1.483 -1.515) 2.137 1.930 ( -0.235 3.281 0.209) 3.296 1.970 ( -2.946 -0.515 -0.976) 3.146 1.989 ( 1.511 1.004 1.454) 2.325 2.012 ( 1.284 1.396 -1.609) 2.487 2.065 ( 0.302 -1.514 -0.246) 1.563 2.078 ( 0.779 1.098 -1.444) 1.974 2.093 ( 0.141 -1.888 3.158) 3.682 2.135 ( -1.719 -2.146 0.118) 2.752 2.180 ( 1.174 -2.402 -0.770) 2.783 2.206 ( -0.997 -3.365 -0.869) 3.616 2.284 ( 1.874 1.250 -0.870) 2.415 2.318 ( -0.471 1.422 2.708) 3.095 2.363 ( 1.193 -1.426 -0.946) 2.086 2.379 ( 0.227 -2.140 -0.908) 2.336 2.399 ( 1.052 -1.544 -1.033) 2.135 2.424 ( 2.887 1.102 1.225) 3.324 2.436 ( -1.696 -1.664 2.189) 3.231 2.477 ( 1.912 -0.570 -0.494) 2.055 2.508 ( -3.537 1.144 1.674) 4.076 2.547 ( -2.968 -1.010 -1.142) 3.337 2.607 ( -1.013 -0.754 0.557) 1.380 2.615 ( -1.664 -0.602 1.276) 2.182 2.627 ( -0.361 1.649 -1.157) 2.047 2.638 ( -1.914 0.274 0.213) 1.945 2.729 ( 0.894 0.116 -0.800) 1.205 2.756 ( -0.269 0.969 -0.654) 1.199 2.767 ( 1.677 0.524 -0.713) 1.896 2.790 ( -1.005 -1.398 -0.562) 1.811 2.793 ( 2.996 2.186 2.525) 4.486 2.844 ( 0.121 0.924 -2.936) 3.080 2.858 ( 0.174 1.490 -2.316) 2.759 2.869 ( -0.457 1.820 1.809) 2.606 2.909 ( 1.571 1.731 1.534) 2.796 2.948 ( -2.989 0.924 -1.369) 3.415 2.956 ( -0.648 -0.558 0.023) 0.855 2.996 ( -2.554 -0.160 1.614) 3.026 3.038 ( 0.842 -2.051 -1.122) 2.484 3.058 ( -0.339 1.487 -0.012) 1.525 3.068 ( -0.819 -0.178 -1.087) 1.373 3.081 ( -3.047 1.671 -0.162) 3.479 3.186 ( 0.947 2.954 0.631) 3.165 3.199 ( -0.594 1.251 0.739) 1.569 3.218 ( -1.169 1.086 -0.802) 1.786 3.242 ( -2.999 4.797 0.598) 5.689 3.325 ( 3.276 0.423 -0.210) 3.310 3.350 ( 2.796 -1.541 1.062) 3.365 3.374 ( 1.687 -0.566 2.223) 2.848 3.403 ( -1.049 -0.722 -3.578) 3.798 3.417 ( -2.558 1.108 0.024) 2.788 3.428 ( -2.517 -0.642 0.578) 2.661 3.458 ( 1.202 -0.522 0.335) 1.353 3.493 ( -1.381 -0.786 0.807) 1.782 3.589 ( 2.585 4.205 0.484) 4.959 3.633 ( -0.400 3.209 0.002) 3.234 3.716 ( 1.437 -2.574 -0.881) 3.077 3.751 ( -1.532 -1.553 0.134) 2.186 3.858 ( 3.441 -0.819 1.344) 3.784 3.898 ( 1.099 0.341 -0.036) 1.151 3.972 ( 0.550 -4.503 -1.225) 4.699 3.981 ( 0.600 -2.913 -1.088) 3.167 4.075 ( 1.398 -0.561 -0.477) 1.580 4.103 ( -0.472 -0.189 0.591) 0.780 4.142 ( -1.972 -2.602 1.063) 3.434 4.167 ( -3.475 -3.189 -0.049) 4.716 ======================= Grid point 100 (42/44) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -0.000 0.000 -0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.805 ( -0.000 0.000 -0.000) 0.000 0.805 ( 0.000 0.000 0.000) 0.000 0.854 ( 0.000 0.000 -0.000) 0.000 0.854 ( -0.000 0.000 0.000) 0.000 0.912 ( -0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.958 ( -0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 1.091 ( -0.000 0.000 -0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.093 ( -0.000 -0.000 -0.000) 0.000 1.093 ( 0.000 -0.000 0.000) 0.000 1.153 ( -0.000 0.000 -0.000) 0.000 1.153 ( -0.000 0.000 0.000) 0.000 1.261 ( 0.000 -0.000 -0.000) 0.000 1.261 ( -0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.287 ( -0.000 0.000 0.000) 0.000 1.345 ( -0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.406 ( -0.000 0.000 -0.000) 0.000 1.406 ( -0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 -0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.560 ( -0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.745 ( -0.000 0.000 0.000) 0.000 1.745 ( -0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.839 ( -0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 -0.000) 0.000 1.934 ( 0.000 0.000 -0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 1.998 ( -0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.097 ( -0.000 -0.000 -0.000) 0.000 2.097 ( -0.000 0.000 0.000) 0.000 2.172 ( -0.000 0.000 -0.000) 0.000 2.172 ( -0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.337 ( -0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 -0.000 -0.000) 0.000 2.412 ( 0.000 -0.000 0.000) 0.000 2.416 ( -0.000 0.000 -0.000) 0.000 2.416 ( -0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.661 ( -0.000 -0.000 0.000) 0.000 2.661 ( -0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 -0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.755 ( -0.000 -0.000 -0.000) 0.000 2.755 ( 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 2.784 ( -0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.883 ( -0.000 -0.000 0.000) 0.000 2.883 ( -0.000 0.000 -0.000) 0.000 2.888 ( 0.000 -0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.016 ( -0.000 0.000 0.000) 0.000 3.044 ( -0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.169 ( -0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.234 ( -0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.264 ( -0.000 0.000 0.000) 0.000 3.294 ( -0.000 0.000 -0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.366 ( -0.000 0.000 0.000) 0.000 3.366 ( -0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 -0.000) 0.000 3.474 ( -0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.532 ( -0.000 0.000 0.000) 0.000 3.562 ( 0.000 -0.000 -0.000) 0.000 3.562 ( -0.000 0.000 0.000) 0.000 3.659 ( -0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.833 ( -0.000 0.000 -0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.876 ( -0.000 0.000 0.000) 0.000 3.876 ( -0.000 0.000 0.000) 0.000 4.188 ( -0.000 -0.000 0.000) 0.000 4.188 ( -0.000 0.000 0.000) 0.000 4.191 ( 0.000 -0.000 -0.000) 0.000 4.191 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 104 (43/44) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -5.407 -3.282 -1.345) 6.466 0.702 ( -5.407 3.282 -1.345) 6.466 0.776 ( -0.583 -1.702 2.465) 3.052 0.776 ( -0.583 1.702 2.465) 3.052 0.845 ( 1.243 -2.109 -1.503) 2.872 0.845 ( 1.243 2.109 -1.503) 2.872 0.927 ( 0.329 -3.140 -1.708) 3.590 0.927 ( 0.329 3.140 -1.708) 3.590 1.020 ( 3.477 -2.693 1.714) 4.720 1.020 ( 3.477 2.693 1.714) 4.720 1.071 ( -0.208 -1.602 -0.944) 1.871 1.071 ( -0.208 1.602 -0.944) 1.871 1.119 ( -0.306 -1.818 3.314) 3.792 1.119 ( -0.306 1.818 3.314) 3.792 1.163 ( 0.928 -1.904 -1.401) 2.539 1.163 ( 0.928 1.904 -1.401) 2.539 1.245 ( -0.974 -3.682 1.781) 4.205 1.245 ( -0.974 3.682 1.781) 4.205 1.255 ( -3.747 -1.383 -0.941) 4.103 1.255 ( -3.747 1.383 -0.941) 4.103 1.345 ( 3.615 -1.255 0.438) 3.851 1.345 ( 3.615 1.255 0.438) 3.851 1.453 ( 2.905 -0.542 -0.578) 3.011 1.453 ( 2.905 0.542 -0.578) 3.011 1.508 ( 1.537 -0.609 0.228) 1.669 1.508 ( 1.537 0.609 0.228) 1.669 1.562 ( 0.262 -1.046 -0.246) 1.106 1.562 ( 0.262 1.046 -0.246) 1.106 1.773 ( 2.259 -1.085 -2.398) 3.469 1.773 ( 2.259 1.085 -2.398) 3.469 1.864 ( 1.109 -0.756 1.642) 2.121 1.864 ( 1.109 0.756 1.642) 2.121 1.957 ( 1.841 -1.409 -0.285) 2.336 1.957 ( 1.841 1.409 -0.285) 2.336 2.001 ( 0.481 -2.665 0.562) 2.765 2.001 ( 0.481 2.665 0.562) 2.765 2.045 ( -1.299 -1.283 0.757) 1.976 2.045 ( -1.299 1.283 0.757) 1.976 2.120 ( -0.776 -2.298 -1.209) 2.710 2.120 ( -0.776 2.298 -1.209) 2.710 2.148 ( 0.457 -1.869 -0.898) 2.123 2.148 ( 0.457 1.869 -0.898) 2.123 2.271 ( 1.694 -1.635 -0.102) 2.356 2.271 ( 1.694 1.635 -0.102) 2.356 2.356 ( 1.147 -0.690 0.121) 1.344 2.356 ( 1.147 0.690 0.121) 1.344 2.404 ( -0.328 -1.249 1.555) 2.021 2.404 ( -0.328 1.249 1.555) 2.021 2.422 ( 0.296 -2.167 0.085) 2.189 2.422 ( 0.296 2.167 0.085) 2.189 2.595 ( -2.790 -0.918 0.583) 2.994 2.595 ( -2.790 0.918 0.583) 2.994 2.661 ( -1.938 -0.852 -0.213) 2.128 2.661 ( -1.938 0.852 -0.213) 2.128 2.679 ( -1.555 -2.320 -0.473) 2.833 2.679 ( -1.555 2.320 -0.473) 2.833 2.717 ( -0.491 -0.725 -0.891) 1.249 2.717 ( -0.491 0.725 -0.891) 1.249 2.787 ( 0.825 -1.845 0.002) 2.021 2.787 ( 0.825 1.845 0.002) 2.021 2.804 ( -1.847 -1.219 -1.098) 2.470 2.804 ( -1.847 1.219 -1.098) 2.470 2.871 ( 2.145 -0.908 0.247) 2.343 2.871 ( 2.145 0.908 0.247) 2.343 2.921 ( 1.336 -4.260 0.768) 4.530 2.921 ( 1.336 4.260 0.768) 4.530 2.999 ( -1.086 -0.244 0.368) 1.172 2.999 ( -1.086 0.244 0.368) 1.172 3.051 ( -0.973 -0.392 -1.662) 1.966 3.051 ( -0.973 0.392 -1.662) 1.966 3.168 ( -1.242 -0.769 -0.760) 1.647 3.168 ( -1.242 0.769 -0.760) 1.647 3.220 ( 0.044 -1.593 -0.242) 1.612 3.220 ( 0.044 1.593 -0.242) 1.612 3.260 ( -1.636 -2.322 -0.359) 2.863 3.260 ( -1.636 2.322 -0.359) 2.863 3.286 ( 1.143 -0.365 3.774) 3.960 3.286 ( 1.143 0.365 3.774) 3.960 3.381 ( 0.757 -0.664 -2.254) 2.469 3.381 ( 0.757 0.664 -2.254) 2.469 3.465 ( -1.525 -0.375 2.222) 2.721 3.465 ( -1.525 0.375 2.222) 2.721 3.514 ( -1.842 -0.746 -0.244) 2.002 3.514 ( -1.842 0.746 -0.244) 2.002 3.591 ( 3.066 -2.736 -1.292) 4.308 3.591 ( 3.066 2.736 -1.292) 4.308 3.681 ( 2.085 -3.538 1.038) 4.235 3.681 ( 2.085 3.538 1.038) 4.235 3.835 ( 0.964 -1.052 -0.322) 1.463 3.835 ( 0.964 1.052 -0.322) 1.463 3.908 ( 1.522 -1.714 -0.400) 2.326 3.908 ( 1.522 1.714 -0.400) 2.326 4.151 ( -2.588 -2.276 1.367) 3.708 4.151 ( -2.588 2.276 1.367) 3.708 4.164 ( -2.438 -3.786 -1.086) 4.632 4.164 ( -2.438 3.786 -1.086) 4.632 ======================= Grid point 108 (44/44) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -3.035 -1.563 -0.538) 3.456 0.594 ( -3.035 1.563 -0.538) 3.456 0.803 ( 1.816 -1.212 1.511) 2.655 0.803 ( 1.816 1.212 1.511) 2.655 0.854 ( -0.352 -0.400 -0.650) 0.841 0.854 ( -0.352 0.400 -0.650) 0.841 0.944 ( 0.980 -3.017 -1.297) 3.427 0.944 ( 0.980 3.017 -1.297) 3.427 1.052 ( -0.491 -1.210 -0.350) 1.352 1.052 ( -0.491 1.210 -0.350) 1.352 1.066 ( -0.207 -1.159 1.496) 1.903 1.066 ( -0.207 1.159 1.496) 1.903 1.105 ( 0.061 -1.630 0.945) 1.885 1.105 ( 0.061 1.630 0.945) 1.885 1.169 ( -2.051 -1.949 -0.902) 2.970 1.169 ( -2.051 1.949 -0.902) 2.970 1.192 ( 0.433 -0.060 -0.473) 0.644 1.192 ( 0.433 0.060 -0.473) 0.644 1.237 ( -0.174 -0.632 0.263) 0.706 1.237 ( -0.174 0.632 0.263) 0.706 1.450 ( 3.890 -0.715 2.441) 4.648 1.450 ( 3.890 0.715 2.441) 4.648 1.491 ( -0.033 -0.498 -2.238) 2.293 1.491 ( -0.033 0.498 -2.238) 2.293 1.549 ( 2.221 -1.920 2.749) 4.022 1.549 ( 2.221 1.920 2.749) 4.022 1.571 ( 0.453 -0.808 -1.676) 1.915 1.571 ( 0.453 0.808 -1.676) 1.915 1.821 ( 1.688 -1.421 -2.771) 3.542 1.821 ( 1.688 1.421 -2.771) 3.542 1.859 ( -1.258 -2.439 1.363) 3.064 1.859 ( -1.258 2.439 1.363) 3.064 1.983 ( 0.399 -0.957 -0.481) 1.143 1.983 ( 0.399 0.957 -0.481) 1.143 2.011 ( 0.110 -2.204 -0.417) 2.246 2.011 ( 0.110 2.204 -0.417) 2.246 2.042 ( 1.014 -2.191 1.731) 2.971 2.042 ( 1.014 2.191 1.731) 2.971 2.103 ( -0.310 -0.859 -0.441) 1.014 2.103 ( -0.310 0.859 -0.441) 1.014 2.160 ( 0.005 -0.971 -0.847) 1.288 2.160 ( 0.005 0.971 -0.847) 1.288 2.310 ( 1.950 -1.750 -0.592) 2.686 2.310 ( 1.950 1.750 -0.592) 2.686 2.349 ( -1.267 -0.854 1.071) 1.866 2.349 ( -1.267 0.854 1.071) 1.866 2.405 ( -0.235 -1.255 1.345) 1.854 2.405 ( -0.235 1.255 1.345) 1.854 2.456 ( 3.015 -1.455 1.018) 3.499 2.456 ( 3.015 1.455 1.018) 3.499 2.527 ( -3.060 -0.672 -1.103) 3.321 2.527 ( -3.060 0.672 -1.103) 3.321 2.600 ( -2.605 -0.324 0.163) 2.630 2.600 ( -2.605 0.324 0.163) 2.630 2.650 ( -1.026 -0.177 -0.258) 1.072 2.650 ( -1.026 0.177 -0.258) 1.072 2.738 ( 0.210 -1.399 -0.326) 1.452 2.738 ( 0.210 1.399 -0.326) 1.452 2.772 ( 2.110 -0.493 -1.253) 2.503 2.772 ( 2.110 0.493 -1.253) 2.503 2.851 ( 1.784 -0.919 0.036) 2.007 2.851 ( 1.784 0.919 0.036) 2.007 2.883 ( -0.506 -0.729 -0.835) 1.218 2.883 ( -0.506 0.729 -0.835) 1.218 2.942 ( 0.286 -1.284 -0.348) 1.361 2.942 ( 0.286 1.284 -0.348) 1.361 2.962 ( -1.289 -1.535 0.500) 2.066 2.962 ( -1.289 1.535 0.500) 2.066 3.029 ( -0.821 -1.153 0.587) 1.532 3.029 ( -0.821 1.153 0.587) 1.532 3.104 ( -2.616 -0.794 -0.552) 2.789 3.104 ( -2.616 0.794 -0.552) 2.789 3.210 ( -1.335 -0.398 -0.340) 1.434 3.210 ( -1.335 0.398 -0.340) 1.434 3.271 ( 2.728 -3.215 1.888) 4.620 3.271 ( 2.728 3.215 1.888) 4.620 3.338 ( 2.015 -2.873 1.761) 3.926 3.338 ( 2.015 2.873 1.761) 3.927 3.373 ( -1.094 -1.684 -3.283) 3.849 3.373 ( -1.094 1.684 -3.283) 3.849 3.418 ( -1.982 -0.770 0.672) 2.230 3.418 ( -1.982 0.770 0.672) 2.230 3.471 ( -1.499 -1.197 0.955) 2.143 3.471 ( -1.499 1.197 0.955) 2.143 3.662 ( 2.847 -2.621 -0.431) 3.893 3.662 ( 2.847 2.621 -0.431) 3.893 3.706 ( -0.444 -3.376 0.381) 3.426 3.706 ( -0.444 3.376 0.381) 3.426 3.878 ( 1.414 -3.473 -0.243) 3.758 3.878 ( 1.414 3.473 -0.243) 3.758 3.925 ( 0.848 -2.520 -0.521) 2.709 3.925 ( 0.848 2.520 -0.521) 2.709 4.099 ( -1.529 -2.205 0.849) 2.815 4.099 ( -1.529 2.205 0.849) 2.815 4.112 ( -1.745 -1.437 -0.456) 2.306 4.112 ( -1.745 1.437 -0.456) 2.306 =================== 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 3/11520 10.0 9.947 10.877 7.856 0.000 -0.771 0.000 3/11520 20.0 2.176 2.430 1.878 0.000 -0.119 0.000 3/11520 30.0 1.064 1.218 0.953 0.000 -0.050 0.000 3/11520 40.0 0.689 0.800 0.630 0.000 -0.029 0.000 3/11520 50.0 0.511 0.598 0.473 0.000 -0.020 0.000 3/11520 60.0 0.408 0.480 0.381 0.000 -0.015 0.000 3/11520 70.0 0.341 0.402 0.320 0.000 -0.012 0.000 3/11520 80.0 0.293 0.347 0.277 0.000 -0.010 0.000 3/11520 90.0 0.258 0.305 0.244 0.000 -0.009 0.000 3/11520 100.0 0.230 0.273 0.219 0.000 -0.008 0.000 3/11520 110.0 0.208 0.247 0.198 0.000 -0.007 0.000 3/11520 120.0 0.190 0.226 0.181 0.000 -0.006 0.000 3/11520 130.0 0.175 0.208 0.167 0.000 -0.006 0.000 3/11520 140.0 0.162 0.193 0.154 0.000 -0.005 0.000 3/11520 150.0 0.151 0.179 0.144 0.000 -0.005 0.000 3/11520 160.0 0.141 0.168 0.135 0.000 -0.004 0.000 3/11520 170.0 0.133 0.158 0.127 0.000 -0.004 0.000 3/11520 180.0 0.125 0.149 0.120 0.000 -0.004 0.000 3/11520 190.0 0.119 0.141 0.113 0.000 -0.004 0.000 3/11520 200.0 0.113 0.134 0.108 0.000 -0.004 0.000 3/11520 210.0 0.107 0.128 0.102 0.000 -0.003 0.000 3/11520 220.0 0.102 0.122 0.098 0.000 -0.003 0.000 3/11520 230.0 0.098 0.116 0.093 0.000 -0.003 0.000 3/11520 240.0 0.094 0.111 0.090 0.000 -0.003 0.000 3/11520 250.0 0.090 0.107 0.086 0.000 -0.003 0.000 3/11520 260.0 0.086 0.103 0.083 0.000 -0.003 0.000 3/11520 270.0 0.083 0.099 0.080 0.000 -0.003 0.000 3/11520 280.0 0.080 0.095 0.077 0.000 -0.002 0.000 3/11520 290.0 0.077 0.092 0.074 0.000 -0.002 0.000 3/11520 300.0 0.075 0.089 0.072 0.000 -0.002 0.000 3/11520 310.0 0.072 0.086 0.069 0.000 -0.002 0.000 3/11520 320.0 0.070 0.083 0.067 0.000 -0.002 0.000 3/11520 330.0 0.068 0.081 0.065 0.000 -0.002 0.000 3/11520 340.0 0.066 0.079 0.063 0.000 -0.002 0.000 3/11520 350.0 0.064 0.076 0.061 0.000 -0.002 0.000 3/11520 360.0 0.062 0.074 0.060 0.000 -0.002 0.000 3/11520 370.0 0.061 0.072 0.058 0.000 -0.002 0.000 3/11520 380.0 0.059 0.070 0.056 0.000 -0.002 0.000 3/11520 390.0 0.057 0.068 0.055 0.000 -0.002 0.000 3/11520 400.0 0.056 0.067 0.054 0.000 -0.002 0.000 3/11520 410.0 0.055 0.065 0.052 0.000 -0.002 0.000 3/11520 420.0 0.053 0.064 0.051 0.000 -0.002 0.000 3/11520 430.0 0.052 0.062 0.050 0.000 -0.002 0.000 3/11520 440.0 0.051 0.061 0.049 0.000 -0.002 0.000 3/11520 450.0 0.050 0.059 0.048 0.000 -0.002 0.000 3/11520 460.0 0.049 0.058 0.047 0.000 -0.001 0.000 3/11520 470.0 0.048 0.057 0.046 0.000 -0.001 0.000 3/11520 480.0 0.047 0.056 0.045 0.000 -0.001 0.000 3/11520 490.0 0.046 0.054 0.044 0.000 -0.001 0.000 3/11520 500.0 0.045 0.053 0.043 0.000 -0.001 0.000 3/11520 510.0 0.044 0.052 0.042 0.000 -0.001 0.000 3/11520 520.0 0.043 0.051 0.041 0.000 -0.001 0.000 3/11520 530.0 0.042 0.050 0.040 0.000 -0.001 0.000 3/11520 540.0 0.041 0.049 0.040 0.000 -0.001 0.000 3/11520 550.0 0.041 0.048 0.039 0.000 -0.001 0.000 3/11520 560.0 0.040 0.048 0.038 0.000 -0.001 0.000 3/11520 570.0 0.039 0.047 0.038 0.000 -0.001 0.000 3/11520 580.0 0.039 0.046 0.037 0.000 -0.001 0.000 3/11520 590.0 0.038 0.045 0.036 0.000 -0.001 0.000 3/11520 600.0 0.037 0.044 0.036 0.000 -0.001 0.000 3/11520 610.0 0.037 0.044 0.035 0.000 -0.001 0.000 3/11520 620.0 0.036 0.043 0.035 0.000 -0.001 0.000 3/11520 630.0 0.036 0.042 0.034 0.000 -0.001 0.000 3/11520 640.0 0.035 0.042 0.033 0.000 -0.001 0.000 3/11520 650.0 0.034 0.041 0.033 0.000 -0.001 0.000 3/11520 660.0 0.034 0.040 0.032 0.000 -0.001 0.000 3/11520 670.0 0.033 0.040 0.032 0.000 -0.001 0.000 3/11520 680.0 0.033 0.039 0.032 0.000 -0.001 0.000 3/11520 690.0 0.032 0.039 0.031 0.000 -0.001 0.000 3/11520 700.0 0.032 0.038 0.031 0.000 -0.001 0.000 3/11520 710.0 0.032 0.038 0.030 0.000 -0.001 0.000 3/11520 720.0 0.031 0.037 0.030 0.000 -0.001 0.000 3/11520 730.0 0.031 0.037 0.029 0.000 -0.001 0.000 3/11520 740.0 0.030 0.036 0.029 0.000 -0.001 0.000 3/11520 750.0 0.030 0.036 0.029 0.000 -0.001 0.000 3/11520 760.0 0.029 0.035 0.028 0.000 -0.001 0.000 3/11520 770.0 0.029 0.035 0.028 0.000 -0.001 0.000 3/11520 780.0 0.029 0.034 0.027 0.000 -0.001 0.000 3/11520 790.0 0.028 0.034 0.027 0.000 -0.001 0.000 3/11520 800.0 0.028 0.033 0.027 0.000 -0.001 0.000 3/11520 810.0 0.028 0.033 0.026 0.000 -0.001 0.000 3/11520 820.0 0.027 0.033 0.026 0.000 -0.001 0.000 3/11520 830.0 0.027 0.032 0.026 0.000 -0.001 0.000 3/11520 840.0 0.027 0.032 0.026 0.000 -0.001 0.000 3/11520 850.0 0.026 0.031 0.025 0.000 -0.001 0.000 3/11520 860.0 0.026 0.031 0.025 0.000 -0.001 0.000 3/11520 870.0 0.026 0.031 0.025 0.000 -0.001 0.000 3/11520 880.0 0.025 0.030 0.024 0.000 -0.001 0.000 3/11520 890.0 0.025 0.030 0.024 0.000 -0.001 0.000 3/11520 900.0 0.025 0.030 0.024 0.000 -0.001 0.000 3/11520 910.0 0.025 0.029 0.024 0.000 -0.001 0.000 3/11520 920.0 0.024 0.029 0.023 0.000 -0.001 0.000 3/11520 930.0 0.024 0.029 0.023 0.000 -0.001 0.000 3/11520 940.0 0.024 0.028 0.023 0.000 -0.001 0.000 3/11520 950.0 0.024 0.028 0.023 0.000 -0.001 0.000 3/11520 960.0 0.023 0.028 0.022 0.000 -0.001 0.000 3/11520 970.0 0.023 0.027 0.022 0.000 -0.001 0.000 3/11520 980.0 0.023 0.027 0.022 0.000 -0.001 0.000 3/11520 990.0 0.023 0.027 0.022 0.000 -0.001 0.000 3/11520 1000.0 0.022 0.027 0.021 0.000 -0.001 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m564.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:19:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|