----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:38:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.978203760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.458078750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.369573670000003 Atomic positions (fractional): *1 Rb 0.41567648613402 0.25000000000000 0.54842957372347 85.468 2 Rb 0.91567648613402 0.25000000000000 0.95157042627653 85.468 3 Rb 0.58432351386598 0.75000000000000 0.45157042627653 85.468 4 Rb 0.08432351386598 0.75000000000000 0.04842957372347 85.468 *5 Rb 0.41378365628586 0.01867588951514 0.82919427726970 85.468 6 Rb 0.91378365628586 0.48132411048486 0.67080572273030 85.468 7 Rb 0.58621634371414 0.51867588951514 0.17080572273030 85.468 8 Rb 0.08621634371414 0.98132411048486 0.32919427726970 85.468 9 Rb 0.58621634371414 0.98132411048486 0.17080572273030 85.468 10 Rb 0.08621634371414 0.51867588951514 0.32919427726970 85.468 11 Rb 0.41378365628586 0.48132411048486 0.82919427726970 85.468 12 Rb 0.91378365628586 0.01867588951514 0.67080572273030 85.468 *13 Zn 0.31074685900314 0.25000000000000 0.10845979363407 65.380 14 Zn 0.81074685900314 0.25000000000000 0.39154020636593 65.380 15 Zn 0.68925314099686 0.75000000000000 0.89154020636593 65.380 16 Zn 0.18925314099686 0.75000000000000 0.60845979363407 65.380 *17 Br 0.36724120329655 0.25000000000000 0.28302968683255 79.904 18 Br 0.86724120329655 0.25000000000000 0.21697031316745 79.904 19 Br 0.63275879670345 0.75000000000000 0.71697031316745 79.904 20 Br 0.13275879670345 0.75000000000000 0.78302968683255 79.904 *21 Br 0.03754204293125 0.25000000000000 0.48856410464363 79.904 22 Br 0.53754204293124 0.25000000000000 0.01143589535637 79.904 23 Br 0.96245795706876 0.75000000000000 0.51143589535637 79.904 24 Br 0.46245795706875 0.75000000000000 0.98856410464363 79.904 *25 Br 0.16628233706737 0.25000000000000 0.76276426227003 79.904 26 Br 0.66628233706737 0.25000000000000 0.73723573772997 79.904 27 Br 0.83371766293263 0.75000000000000 0.23723573772997 79.904 28 Br 0.33371766293263 0.75000000000000 0.26276426227003 79.904 *29 Br 0.18558856466370 0.05682936795077 0.06386753295554 79.904 30 Br 0.68558856466370 0.44317063204923 0.43613246704446 79.904 31 Br 0.81441143533630 0.55682936795077 0.93613246704446 79.904 32 Br 0.31441143533630 0.94317063204923 0.56386753295554 79.904 33 Br 0.81441143533630 0.94317063204923 0.93613246704446 79.904 34 Br 0.31441143533630 0.55682936795077 0.56386753295554 79.904 35 Br 0.18558856466370 0.44317063204923 0.06386753295554 79.904 36 Br 0.68558856466370 0.05682936795077 0.43613246704446 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.978203760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.458078750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.369573670000003 Atomic positions (fractional): *1 Rb 0.41567648613402 0.25000000000000 0.54842957372347 85.468 > 1 2 Rb 0.91567648613402 0.25000000000000 0.95157042627653 85.468 > 2 3 Rb 0.58432351386598 0.75000000000000 0.45157042627653 85.468 > 3 4 Rb 0.08432351386598 0.75000000000000 0.04842957372347 85.468 > 4 *5 Rb 0.41378365628586 0.01867588951514 0.82919427726970 85.468 > 5 6 Rb 0.91378365628586 0.48132411048486 0.67080572273030 85.468 > 6 7 Rb 0.58621634371414 0.51867588951514 0.17080572273030 85.468 > 7 8 Rb 0.08621634371414 0.98132411048486 0.32919427726970 85.468 > 8 9 Rb 0.58621634371414 0.98132411048486 0.17080572273030 85.468 > 9 10 Rb 0.08621634371414 0.51867588951514 0.32919427726970 85.468 > 10 11 Rb 0.41378365628586 0.48132411048486 0.82919427726970 85.468 > 11 12 Rb 0.91378365628586 0.01867588951514 0.67080572273030 85.468 > 12 *13 Zn 0.31074685900314 0.25000000000000 0.10845979363407 65.380 > 13 14 Zn 0.81074685900314 0.25000000000000 0.39154020636593 65.380 > 14 15 Zn 0.68925314099686 0.75000000000000 0.89154020636593 65.380 > 15 16 Zn 0.18925314099686 0.75000000000000 0.60845979363407 65.380 > 16 *17 Br 0.36724120329655 0.25000000000000 0.28302968683255 79.904 > 17 18 Br 0.86724120329655 0.25000000000000 0.21697031316745 79.904 > 18 19 Br 0.63275879670345 0.75000000000000 0.71697031316745 79.904 > 19 20 Br 0.13275879670345 0.75000000000000 0.78302968683255 79.904 > 20 *21 Br 0.03754204293125 0.25000000000000 0.48856410464363 79.904 > 21 22 Br 0.53754204293124 0.25000000000000 0.01143589535637 79.904 > 22 23 Br 0.96245795706876 0.75000000000000 0.51143589535637 79.904 > 23 24 Br 0.46245795706875 0.75000000000000 0.98856410464363 79.904 > 24 *25 Br 0.16628233706737 0.25000000000000 0.76276426227003 79.904 > 25 26 Br 0.66628233706737 0.25000000000000 0.73723573772997 79.904 > 26 27 Br 0.83371766293263 0.75000000000000 0.23723573772997 79.904 > 27 28 Br 0.33371766293263 0.75000000000000 0.26276426227003 79.904 > 28 *29 Br 0.18558856466370 0.05682936795077 0.06386753295554 79.904 > 29 30 Br 0.68558856466370 0.44317063204923 0.43613246704446 79.904 > 30 31 Br 0.81441143533630 0.55682936795077 0.93613246704446 79.904 > 31 32 Br 0.31441143533630 0.94317063204923 0.56386753295554 79.904 > 32 33 Br 0.81441143533630 0.94317063204923 0.93613246704446 79.904 > 33 34 Br 0.31441143533630 0.55682936795077 0.56386753295554 79.904 > 34 35 Br 0.18558856466370 0.44317063204923 0.06386753295554 79.904 > 35 36 Br 0.68558856466370 0.05682936795077 0.43613246704446 79.904 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.956407519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.916157500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.369573670000003 Atomic positions (fractional): *1 Rb 0.20783824306701 0.12500000000000 0.54842957372347 85.468 > 1 2 Rb 0.70783824306701 0.12500000000000 0.54842957372347 85.468 > 1 3 Rb 0.20783824306701 0.62500000000000 0.54842957372347 85.468 > 1 4 Rb 0.70783824306701 0.62500000000000 0.54842957372347 85.468 > 1 5 Rb 0.45783824306701 0.12500000000000 0.95157042627653 85.468 > 2 6 Rb 0.95783824306701 0.12500000000000 0.95157042627653 85.468 > 2 7 Rb 0.45783824306701 0.62500000000000 0.95157042627653 85.468 > 2 8 Rb 0.95783824306701 0.62500000000000 0.95157042627653 85.468 > 2 9 Rb 0.29216175693299 0.37500000000000 0.45157042627653 85.468 > 3 10 Rb 0.79216175693299 0.37500000000000 0.45157042627653 85.468 > 3 11 Rb 0.29216175693299 0.87500000000000 0.45157042627653 85.468 > 3 12 Rb 0.79216175693299 0.87500000000000 0.45157042627653 85.468 > 3 13 Rb 0.04216175693299 0.37500000000000 0.04842957372347 85.468 > 4 14 Rb 0.54216175693299 0.37500000000000 0.04842957372347 85.468 > 4 15 Rb 0.04216175693299 0.87500000000000 0.04842957372347 85.468 > 4 16 Rb 0.54216175693299 0.87500000000000 0.04842957372347 85.468 > 4 *17 Rb 0.20689182814293 0.00933794475757 0.82919427726970 85.468 > 5 18 Rb 0.70689182814293 0.00933794475757 0.82919427726970 85.468 > 5 19 Rb 0.20689182814293 0.50933794475757 0.82919427726970 85.468 > 5 20 Rb 0.70689182814293 0.50933794475757 0.82919427726970 85.468 > 5 21 Rb 0.45689182814293 0.24066205524243 0.67080572273030 85.468 > 6 22 Rb 0.95689182814293 0.24066205524243 0.67080572273030 85.468 > 6 23 Rb 0.45689182814293 0.74066205524243 0.67080572273030 85.468 > 6 24 Rb 0.95689182814293 0.74066205524243 0.67080572273030 85.468 > 6 25 Rb 0.29310817185707 0.25933794475757 0.17080572273030 85.468 > 7 26 Rb 0.79310817185707 0.25933794475757 0.17080572273030 85.468 > 7 27 Rb 0.29310817185707 0.75933794475757 0.17080572273030 85.468 > 7 28 Rb 0.79310817185707 0.75933794475757 0.17080572273030 85.468 > 7 29 Rb 0.04310817185707 0.49066205524243 0.32919427726970 85.468 > 8 30 Rb 0.54310817185707 0.49066205524243 0.32919427726970 85.468 > 8 31 Rb 0.04310817185707 0.99066205524243 0.32919427726970 85.468 > 8 32 Rb 0.54310817185707 0.99066205524243 0.32919427726970 85.468 > 8 33 Rb 0.29310817185707 0.49066205524243 0.17080572273030 85.468 > 9 34 Rb 0.79310817185707 0.49066205524243 0.17080572273030 85.468 > 9 35 Rb 0.29310817185707 0.99066205524243 0.17080572273030 85.468 > 9 36 Rb 0.79310817185707 0.99066205524243 0.17080572273030 85.468 > 9 37 Rb 0.04310817185707 0.25933794475757 0.32919427726970 85.468 > 10 38 Rb 0.54310817185707 0.25933794475757 0.32919427726970 85.468 > 10 39 Rb 0.04310817185707 0.75933794475757 0.32919427726970 85.468 > 10 40 Rb 0.54310817185707 0.75933794475757 0.32919427726970 85.468 > 10 41 Rb 0.20689182814293 0.24066205524243 0.82919427726970 85.468 > 11 42 Rb 0.70689182814293 0.24066205524243 0.82919427726970 85.468 > 11 43 Rb 0.20689182814293 0.74066205524243 0.82919427726970 85.468 > 11 44 Rb 0.70689182814293 0.74066205524243 0.82919427726970 85.468 > 11 45 Rb 0.45689182814293 0.00933794475757 0.67080572273030 85.468 > 12 46 Rb 0.95689182814293 0.00933794475757 0.67080572273030 85.468 > 12 47 Rb 0.45689182814293 0.50933794475757 0.67080572273030 85.468 > 12 48 Rb 0.95689182814293 0.50933794475757 0.67080572273030 85.468 > 12 *49 Zn 0.15537342950157 0.12500000000000 0.10845979363407 65.380 > 13 50 Zn 0.65537342950157 0.12500000000000 0.10845979363407 65.380 > 13 51 Zn 0.15537342950157 0.62500000000000 0.10845979363407 65.380 > 13 52 Zn 0.65537342950157 0.62500000000000 0.10845979363407 65.380 > 13 53 Zn 0.40537342950157 0.12500000000000 0.39154020636593 65.380 > 14 54 Zn 0.90537342950157 0.12500000000000 0.39154020636593 65.380 > 14 55 Zn 0.40537342950157 0.62500000000000 0.39154020636593 65.380 > 14 56 Zn 0.90537342950157 0.62500000000000 0.39154020636593 65.380 > 14 57 Zn 0.34462657049843 0.37500000000000 0.89154020636593 65.380 > 15 58 Zn 0.84462657049843 0.37500000000000 0.89154020636593 65.380 > 15 59 Zn 0.34462657049843 0.87500000000000 0.89154020636593 65.380 > 15 60 Zn 0.84462657049843 0.87500000000000 0.89154020636593 65.380 > 15 61 Zn 0.09462657049843 0.37500000000000 0.60845979363407 65.380 > 16 62 Zn 0.59462657049843 0.37500000000000 0.60845979363407 65.380 > 16 63 Zn 0.09462657049843 0.87500000000000 0.60845979363407 65.380 > 16 64 Zn 0.59462657049843 0.87500000000000 0.60845979363407 65.380 > 16 *65 Br 0.18362060164827 0.12500000000000 0.28302968683255 79.904 > 17 66 Br 0.68362060164827 0.12500000000000 0.28302968683255 79.904 > 17 67 Br 0.18362060164827 0.62500000000000 0.28302968683255 79.904 > 17 68 Br 0.68362060164827 0.62500000000000 0.28302968683255 79.904 > 17 69 Br 0.43362060164827 0.12500000000000 0.21697031316745 79.904 > 18 70 Br 0.93362060164827 0.12500000000000 0.21697031316745 79.904 > 18 71 Br 0.43362060164827 0.62500000000000 0.21697031316745 79.904 > 18 72 Br 0.93362060164827 0.62500000000000 0.21697031316745 79.904 > 18 73 Br 0.31637939835173 0.37500000000000 0.71697031316745 79.904 > 19 74 Br 0.81637939835173 0.37500000000000 0.71697031316745 79.904 > 19 75 Br 0.31637939835173 0.87500000000000 0.71697031316745 79.904 > 19 76 Br 0.81637939835173 0.87500000000000 0.71697031316745 79.904 > 19 77 Br 0.06637939835173 0.37500000000000 0.78302968683255 79.904 > 20 78 Br 0.56637939835173 0.37500000000000 0.78302968683255 79.904 > 20 79 Br 0.06637939835173 0.87500000000000 0.78302968683255 79.904 > 20 80 Br 0.56637939835173 0.87500000000000 0.78302968683255 79.904 > 20 *81 Br 0.01877102146562 0.12500000000000 0.48856410464363 79.904 > 21 82 Br 0.51877102146562 0.12500000000000 0.48856410464363 79.904 > 21 83 Br 0.01877102146562 0.62500000000000 0.48856410464363 79.904 > 21 84 Br 0.51877102146562 0.62500000000000 0.48856410464363 79.904 > 21 85 Br 0.26877102146562 0.12500000000000 0.01143589535637 79.904 > 22 86 Br 0.76877102146562 0.12500000000000 0.01143589535637 79.904 > 22 87 Br 0.26877102146562 0.62500000000000 0.01143589535637 79.904 > 22 88 Br 0.76877102146562 0.62500000000000 0.01143589535637 79.904 > 22 89 Br 0.48122897853438 0.37500000000000 0.51143589535637 79.904 > 23 90 Br 0.98122897853438 0.37500000000000 0.51143589535637 79.904 > 23 91 Br 0.48122897853438 0.87500000000000 0.51143589535637 79.904 > 23 92 Br 0.98122897853438 0.87500000000000 0.51143589535637 79.904 > 23 93 Br 0.23122897853438 0.37500000000000 0.98856410464363 79.904 > 24 94 Br 0.73122897853438 0.37500000000000 0.98856410464363 79.904 > 24 95 Br 0.23122897853438 0.87500000000000 0.98856410464363 79.904 > 24 96 Br 0.73122897853438 0.87500000000000 0.98856410464363 79.904 > 24 *97 Br 0.08314116853368 0.12500000000000 0.76276426227003 79.904 > 25 98 Br 0.58314116853368 0.12500000000000 0.76276426227003 79.904 > 25 99 Br 0.08314116853368 0.62500000000000 0.76276426227003 79.904 > 25 100 Br 0.58314116853368 0.62500000000000 0.76276426227003 79.904 > 25 101 Br 0.33314116853368 0.12500000000000 0.73723573772997 79.904 > 26 102 Br 0.83314116853368 0.12500000000000 0.73723573772997 79.904 > 26 103 Br 0.33314116853368 0.62500000000000 0.73723573772997 79.904 > 26 104 Br 0.83314116853368 0.62500000000000 0.73723573772997 79.904 > 26 105 Br 0.41685883146632 0.37500000000000 0.23723573772997 79.904 > 27 106 Br 0.91685883146632 0.37500000000000 0.23723573772997 79.904 > 27 107 Br 0.41685883146632 0.87500000000000 0.23723573772997 79.904 > 27 108 Br 0.91685883146632 0.87500000000000 0.23723573772997 79.904 > 27 109 Br 0.16685883146632 0.37500000000000 0.26276426227003 79.904 > 28 110 Br 0.66685883146632 0.37500000000000 0.26276426227003 79.904 > 28 111 Br 0.16685883146632 0.87500000000000 0.26276426227003 79.904 > 28 112 Br 0.66685883146632 0.87500000000000 0.26276426227003 79.904 > 28 *113 Br 0.09279428233185 0.02841468397538 0.06386753295554 79.904 > 29 114 Br 0.59279428233185 0.02841468397538 0.06386753295554 79.904 > 29 115 Br 0.09279428233185 0.52841468397538 0.06386753295554 79.904 > 29 116 Br 0.59279428233185 0.52841468397538 0.06386753295554 79.904 > 29 117 Br 0.34279428233185 0.22158531602462 0.43613246704446 79.904 > 30 118 Br 0.84279428233185 0.22158531602462 0.43613246704446 79.904 > 30 119 Br 0.34279428233185 0.72158531602462 0.43613246704446 79.904 > 30 120 Br 0.84279428233185 0.72158531602462 0.43613246704446 79.904 > 30 121 Br 0.40720571766815 0.27841468397538 0.93613246704446 79.904 > 31 122 Br 0.90720571766815 0.27841468397538 0.93613246704446 79.904 > 31 123 Br 0.40720571766815 0.77841468397538 0.93613246704446 79.904 > 31 124 Br 0.90720571766815 0.77841468397538 0.93613246704446 79.904 > 31 125 Br 0.15720571766815 0.47158531602462 0.56386753295554 79.904 > 32 126 Br 0.65720571766815 0.47158531602462 0.56386753295554 79.904 > 32 127 Br 0.15720571766815 0.97158531602462 0.56386753295554 79.904 > 32 128 Br 0.65720571766815 0.97158531602462 0.56386753295554 79.904 > 32 129 Br 0.40720571766815 0.47158531602462 0.93613246704446 79.904 > 33 130 Br 0.90720571766815 0.47158531602462 0.93613246704446 79.904 > 33 131 Br 0.40720571766815 0.97158531602462 0.93613246704446 79.904 > 33 132 Br 0.90720571766815 0.97158531602462 0.93613246704446 79.904 > 33 133 Br 0.15720571766815 0.27841468397538 0.56386753295554 79.904 > 34 134 Br 0.65720571766815 0.27841468397538 0.56386753295554 79.904 > 34 135 Br 0.15720571766815 0.77841468397538 0.56386753295554 79.904 > 34 136 Br 0.65720571766815 0.77841468397538 0.56386753295554 79.904 > 34 137 Br 0.09279428233185 0.22158531602462 0.06386753295554 79.904 > 35 138 Br 0.59279428233185 0.22158531602462 0.06386753295554 79.904 > 35 139 Br 0.09279428233185 0.72158531602462 0.06386753295554 79.904 > 35 140 Br 0.59279428233185 0.72158531602462 0.06386753295554 79.904 > 35 141 Br 0.34279428233185 0.02841468397538 0.43613246704446 79.904 > 36 142 Br 0.84279428233185 0.02841468397538 0.43613246704446 79.904 > 36 143 Br 0.34279428233185 0.52841468397538 0.43613246704446 79.904 > 36 144 Br 0.84279428233185 0.52841468397538 0.43613246704446 79.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9644495 0.0000000 0.0000000 0.0000000 2.9895409 0.0000000 0.0000000 0.0000000 2.9921710 -------------------------- Born effective charges -------------------------- 1 Rb 1.3734705 0.0000000 -0.0521859 0.0000000 1.2260200 0.0000000 -0.0122687 0.0000000 1.2804892 2 Rb 1.3734705 0.0000000 0.0521859 0.0000000 1.2260200 0.0000000 0.0122687 0.0000000 1.2804892 3 Rb 1.3734705 0.0000000 -0.0521859 0.0000000 1.2260200 0.0000000 -0.0122687 0.0000000 1.2804892 4 Rb 1.3734705 0.0000000 0.0521859 0.0000000 1.2260200 0.0000000 0.0122687 0.0000000 1.2804892 5 Rb 1.1688087 -0.0971475 0.0670828 -0.0471822 1.3485807 0.0529052 0.0864466 0.0420524 1.1995874 6 Rb 1.1688087 0.0971475 -0.0670828 0.0471822 1.3485807 0.0529052 -0.0864466 0.0420524 1.1995874 7 Rb 1.1688087 0.0971475 0.0670828 0.0471822 1.3485807 -0.0529052 0.0864466 -0.0420524 1.1995874 8 Rb 1.1688087 -0.0971475 -0.0670828 -0.0471822 1.3485807 -0.0529052 -0.0864466 -0.0420524 1.1995874 9 Rb 1.1688087 -0.0971475 0.0670828 -0.0471822 1.3485807 0.0529052 0.0864466 0.0420524 1.1995874 10 Rb 1.1688087 0.0971475 -0.0670828 0.0471822 1.3485807 0.0529052 -0.0864466 0.0420524 1.1995874 11 Rb 1.1688087 0.0971475 0.0670828 0.0471822 1.3485807 -0.0529052 0.0864466 -0.0420524 1.1995874 12 Rb 1.1688087 -0.0971475 -0.0670828 -0.0471822 1.3485807 -0.0529052 -0.0864466 -0.0420524 1.1995874 13 Zn 1.6794173 0.0000000 -0.0217916 0.0000000 1.8719158 0.0000000 -0.0544458 0.0000000 1.8115837 14 Zn 1.6794173 0.0000000 0.0217916 0.0000000 1.8719158 0.0000000 0.0544458 0.0000000 1.8115837 15 Zn 1.6794173 0.0000000 -0.0217916 0.0000000 1.8719158 0.0000000 -0.0544458 0.0000000 1.8115837 16 Zn 1.6794173 0.0000000 0.0217916 0.0000000 1.8719158 0.0000000 0.0544458 0.0000000 1.8115837 17 Br -0.7932593 0.0000000 -0.1097786 0.0000000 -0.8505817 0.0000000 -0.0949591 0.0000000 -1.5877815 18 Br -0.7932593 0.0000000 0.1097786 0.0000000 -0.8505817 0.0000000 0.0949591 0.0000000 -1.5877815 19 Br -0.7932593 0.0000000 -0.1097786 0.0000000 -0.8505817 0.0000000 -0.0949591 0.0000000 -1.5877815 20 Br -0.7932593 0.0000000 0.1097786 0.0000000 -0.8505817 0.0000000 0.0949591 0.0000000 -1.5877815 21 Br -1.3292472 0.0000000 -0.3054267 0.0000000 -0.9148654 0.0000000 -0.2937197 0.0000000 -0.9792257 22 Br -1.3292472 0.0000000 0.3054267 0.0000000 -0.9148654 0.0000000 0.2937197 0.0000000 -0.9792257 23 Br -1.3292472 0.0000000 -0.3054267 0.0000000 -0.9148654 0.0000000 -0.2937197 0.0000000 -0.9792257 24 Br -1.3292472 0.0000000 0.3054267 0.0000000 -0.9148654 0.0000000 0.2937197 0.0000000 -0.9792257 25 Br -1.2921576 0.0000000 -0.0040692 0.0000000 -1.1961858 0.0000000 0.0301701 0.0000000 -1.1872340 26 Br -1.2921576 0.0000000 0.0040692 0.0000000 -1.1961858 0.0000000 -0.0301701 0.0000000 -1.1872340 27 Br -1.2921576 0.0000000 -0.0040692 0.0000000 -1.1961858 0.0000000 0.0301701 0.0000000 -1.1872340 28 Br -1.2921576 0.0000000 0.0040692 0.0000000 -1.1961858 0.0000000 -0.0301701 0.0000000 -1.1872340 29 Br -0.9879205 -0.3040914 -0.0944211 -0.2937816 -1.4167321 -0.1331989 -0.0483455 -0.1600584 -0.8685032 30 Br -0.9879205 0.3040914 0.0944211 0.2937816 -1.4167321 -0.1331989 0.0483455 -0.1600584 -0.8685032 31 Br -0.9879205 0.3040914 -0.0944211 0.2937816 -1.4167321 0.1331989 -0.0483455 0.1600584 -0.8685032 32 Br -0.9879205 -0.3040914 0.0944211 -0.2937816 -1.4167321 0.1331989 0.0483455 0.1600584 -0.8685032 33 Br -0.9879205 -0.3040914 -0.0944211 -0.2937816 -1.4167321 -0.1331989 -0.0483455 -0.1600584 -0.8685032 34 Br -0.9879205 0.3040914 0.0944211 0.2937816 -1.4167321 -0.1331989 0.0483455 -0.1600584 -0.8685032 35 Br -0.9879205 0.3040914 -0.0944211 0.2937816 -1.4167321 0.1331989 -0.0483455 0.1600584 -0.8685032 36 Br -0.9879205 -0.3040914 0.0944211 -0.2937816 -1.4167321 0.1331989 0.0483455 0.1600584 -0.8685032 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3074 Number of blocks in projector: 3074 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 235 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 410 Use standard eigh solver. Tree of FC basis block matrices: - (3074, 3031), data: False |-- (410, 403), data: True |-- (410, 403), data: True |-- (410, 403), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 13), data: (748, 27) @ (27, 13) |-- (248, 235), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 237), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 560 - Time: 1.405 Solver_block: 200 / 560 - Time: 1.050 Solver_block: 300 / 560 - Time: 1.036 Solver_block: 400 / 560 - Time: 1.044 Solver_block: 500 / 560 - Time: 1.001 Solver_block: 560 / 560 - Time: 0.648 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.533 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3074 Number of blocks in projector: 3074 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 235 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 410 Use standard eigh solver. Tree of FC basis block matrices: - (3074, 3031), data: False |-- (410, 403), data: True |-- (410, 403), data: True |-- (410, 403), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 13), data: (748, 27) @ (27, 13) |-- (248, 235), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 237), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:38:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:38:58]------------------------- 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: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.978203760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.458078750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.369573670000003 Atomic positions (fractional): 1 Rb 0.41567648613402 0.25000000000000 0.54842957372347 85.468 2 Rb 0.91567648613402 0.25000000000000 0.95157042627653 85.468 3 Rb 0.58432351386598 0.75000000000000 0.45157042627653 85.468 4 Rb 0.08432351386598 0.75000000000000 0.04842957372347 85.468 5 Rb 0.41378365628586 0.01867588951514 0.82919427726970 85.468 6 Rb 0.91378365628586 0.48132411048486 0.67080572273030 85.468 7 Rb 0.58621634371414 0.51867588951514 0.17080572273030 85.468 8 Rb 0.08621634371414 0.98132411048486 0.32919427726970 85.468 9 Rb 0.58621634371414 0.98132411048486 0.17080572273030 85.468 10 Rb 0.08621634371414 0.51867588951514 0.32919427726970 85.468 11 Rb 0.41378365628586 0.48132411048486 0.82919427726970 85.468 12 Rb 0.91378365628586 0.01867588951514 0.67080572273030 85.468 13 Zn 0.31074685900314 0.25000000000000 0.10845979363407 65.380 14 Zn 0.81074685900314 0.25000000000000 0.39154020636593 65.380 15 Zn 0.68925314099686 0.75000000000000 0.89154020636593 65.380 16 Zn 0.18925314099686 0.75000000000000 0.60845979363407 65.380 17 Br 0.36724120329655 0.25000000000000 0.28302968683255 79.904 18 Br 0.86724120329655 0.25000000000000 0.21697031316745 79.904 19 Br 0.63275879670345 0.75000000000000 0.71697031316745 79.904 20 Br 0.13275879670345 0.75000000000000 0.78302968683255 79.904 21 Br 0.03754204293125 0.25000000000000 0.48856410464363 79.904 22 Br 0.53754204293124 0.25000000000000 0.01143589535637 79.904 23 Br 0.96245795706876 0.75000000000000 0.51143589535637 79.904 24 Br 0.46245795706875 0.75000000000000 0.98856410464363 79.904 25 Br 0.16628233706737 0.25000000000000 0.76276426227003 79.904 26 Br 0.66628233706737 0.25000000000000 0.73723573772997 79.904 27 Br 0.83371766293263 0.75000000000000 0.23723573772997 79.904 28 Br 0.33371766293263 0.75000000000000 0.26276426227003 79.904 29 Br 0.18558856466370 0.05682936795077 0.06386753295554 79.904 30 Br 0.68558856466370 0.44317063204923 0.43613246704446 79.904 31 Br 0.81441143533630 0.55682936795077 0.93613246704446 79.904 32 Br 0.31441143533630 0.94317063204923 0.56386753295554 79.904 33 Br 0.81441143533630 0.94317063204923 0.93613246704446 79.904 34 Br 0.31441143533630 0.55682936795077 0.56386753295554 79.904 35 Br 0.18558856466370 0.44317063204923 0.06386753295554 79.904 36 Br 0.68558856466370 0.05682936795077 0.43613246704446 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.956407519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.916157500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.369573670000003 Atomic positions (fractional): 1 Rb 0.20783824306701 0.12500000000000 0.54842957372347 85.468 > 1 2 Rb 0.70783824306701 0.12500000000000 0.54842957372347 85.468 > 1 3 Rb 0.20783824306701 0.62500000000000 0.54842957372347 85.468 > 1 4 Rb 0.70783824306701 0.62500000000000 0.54842957372347 85.468 > 1 5 Rb 0.45783824306701 0.12500000000000 0.95157042627653 85.468 > 5 6 Rb 0.95783824306701 0.12500000000000 0.95157042627653 85.468 > 5 7 Rb 0.45783824306701 0.62500000000000 0.95157042627653 85.468 > 5 8 Rb 0.95783824306701 0.62500000000000 0.95157042627653 85.468 > 5 9 Rb 0.29216175693299 0.37500000000000 0.45157042627653 85.468 > 9 10 Rb 0.79216175693299 0.37500000000000 0.45157042627653 85.468 > 9 11 Rb 0.29216175693299 0.87500000000000 0.45157042627653 85.468 > 9 12 Rb 0.79216175693299 0.87500000000000 0.45157042627653 85.468 > 9 13 Rb 0.04216175693299 0.37500000000000 0.04842957372347 85.468 > 13 14 Rb 0.54216175693299 0.37500000000000 0.04842957372347 85.468 > 13 15 Rb 0.04216175693299 0.87500000000000 0.04842957372347 85.468 > 13 16 Rb 0.54216175693299 0.87500000000000 0.04842957372347 85.468 > 13 17 Rb 0.20689182814293 0.00933794475757 0.82919427726970 85.468 > 17 18 Rb 0.70689182814293 0.00933794475757 0.82919427726970 85.468 > 17 19 Rb 0.20689182814293 0.50933794475757 0.82919427726970 85.468 > 17 20 Rb 0.70689182814293 0.50933794475757 0.82919427726970 85.468 > 17 21 Rb 0.45689182814293 0.24066205524243 0.67080572273030 85.468 > 21 22 Rb 0.95689182814293 0.24066205524243 0.67080572273030 85.468 > 21 23 Rb 0.45689182814293 0.74066205524243 0.67080572273030 85.468 > 21 24 Rb 0.95689182814293 0.74066205524243 0.67080572273030 85.468 > 21 25 Rb 0.29310817185707 0.25933794475757 0.17080572273030 85.468 > 25 26 Rb 0.79310817185707 0.25933794475757 0.17080572273030 85.468 > 25 27 Rb 0.29310817185707 0.75933794475757 0.17080572273030 85.468 > 25 28 Rb 0.79310817185707 0.75933794475757 0.17080572273030 85.468 > 25 29 Rb 0.04310817185707 0.49066205524243 0.32919427726970 85.468 > 29 30 Rb 0.54310817185707 0.49066205524243 0.32919427726970 85.468 > 29 31 Rb 0.04310817185707 0.99066205524243 0.32919427726970 85.468 > 29 32 Rb 0.54310817185707 0.99066205524243 0.32919427726970 85.468 > 29 33 Rb 0.29310817185707 0.49066205524243 0.17080572273030 85.468 > 33 34 Rb 0.79310817185707 0.49066205524243 0.17080572273030 85.468 > 33 35 Rb 0.29310817185707 0.99066205524243 0.17080572273030 85.468 > 33 36 Rb 0.79310817185707 0.99066205524243 0.17080572273030 85.468 > 33 37 Rb 0.04310817185707 0.25933794475757 0.32919427726970 85.468 > 37 38 Rb 0.54310817185707 0.25933794475757 0.32919427726970 85.468 > 37 39 Rb 0.04310817185707 0.75933794475757 0.32919427726970 85.468 > 37 40 Rb 0.54310817185707 0.75933794475757 0.32919427726970 85.468 > 37 41 Rb 0.20689182814293 0.24066205524243 0.82919427726970 85.468 > 41 42 Rb 0.70689182814293 0.24066205524243 0.82919427726970 85.468 > 41 43 Rb 0.20689182814293 0.74066205524243 0.82919427726970 85.468 > 41 44 Rb 0.70689182814293 0.74066205524243 0.82919427726970 85.468 > 41 45 Rb 0.45689182814293 0.00933794475757 0.67080572273030 85.468 > 45 46 Rb 0.95689182814293 0.00933794475757 0.67080572273030 85.468 > 45 47 Rb 0.45689182814293 0.50933794475757 0.67080572273030 85.468 > 45 48 Rb 0.95689182814293 0.50933794475757 0.67080572273030 85.468 > 45 49 Zn 0.15537342950157 0.12500000000000 0.10845979363407 65.380 > 49 50 Zn 0.65537342950157 0.12500000000000 0.10845979363407 65.380 > 49 51 Zn 0.15537342950157 0.62500000000000 0.10845979363407 65.380 > 49 52 Zn 0.65537342950157 0.62500000000000 0.10845979363407 65.380 > 49 53 Zn 0.40537342950157 0.12500000000000 0.39154020636593 65.380 > 53 54 Zn 0.90537342950157 0.12500000000000 0.39154020636593 65.380 > 53 55 Zn 0.40537342950157 0.62500000000000 0.39154020636593 65.380 > 53 56 Zn 0.90537342950157 0.62500000000000 0.39154020636593 65.380 > 53 57 Zn 0.34462657049843 0.37500000000000 0.89154020636593 65.380 > 57 58 Zn 0.84462657049843 0.37500000000000 0.89154020636593 65.380 > 57 59 Zn 0.34462657049843 0.87500000000000 0.89154020636593 65.380 > 57 60 Zn 0.84462657049843 0.87500000000000 0.89154020636593 65.380 > 57 61 Zn 0.09462657049843 0.37500000000000 0.60845979363407 65.380 > 61 62 Zn 0.59462657049843 0.37500000000000 0.60845979363407 65.380 > 61 63 Zn 0.09462657049843 0.87500000000000 0.60845979363407 65.380 > 61 64 Zn 0.59462657049843 0.87500000000000 0.60845979363407 65.380 > 61 65 Br 0.18362060164827 0.12500000000000 0.28302968683255 79.904 > 65 66 Br 0.68362060164827 0.12500000000000 0.28302968683255 79.904 > 65 67 Br 0.18362060164827 0.62500000000000 0.28302968683255 79.904 > 65 68 Br 0.68362060164827 0.62500000000000 0.28302968683255 79.904 > 65 69 Br 0.43362060164827 0.12500000000000 0.21697031316745 79.904 > 69 70 Br 0.93362060164827 0.12500000000000 0.21697031316745 79.904 > 69 71 Br 0.43362060164827 0.62500000000000 0.21697031316745 79.904 > 69 72 Br 0.93362060164827 0.62500000000000 0.21697031316745 79.904 > 69 73 Br 0.31637939835173 0.37500000000000 0.71697031316745 79.904 > 73 74 Br 0.81637939835173 0.37500000000000 0.71697031316745 79.904 > 73 75 Br 0.31637939835173 0.87500000000000 0.71697031316745 79.904 > 73 76 Br 0.81637939835173 0.87500000000000 0.71697031316745 79.904 > 73 77 Br 0.06637939835173 0.37500000000000 0.78302968683255 79.904 > 77 78 Br 0.56637939835173 0.37500000000000 0.78302968683255 79.904 > 77 79 Br 0.06637939835173 0.87500000000000 0.78302968683255 79.904 > 77 80 Br 0.56637939835173 0.87500000000000 0.78302968683255 79.904 > 77 81 Br 0.01877102146562 0.12500000000000 0.48856410464363 79.904 > 81 82 Br 0.51877102146562 0.12500000000000 0.48856410464363 79.904 > 81 83 Br 0.01877102146562 0.62500000000000 0.48856410464363 79.904 > 81 84 Br 0.51877102146562 0.62500000000000 0.48856410464363 79.904 > 81 85 Br 0.26877102146562 0.12500000000000 0.01143589535637 79.904 > 85 86 Br 0.76877102146562 0.12500000000000 0.01143589535637 79.904 > 85 87 Br 0.26877102146562 0.62500000000000 0.01143589535637 79.904 > 85 88 Br 0.76877102146562 0.62500000000000 0.01143589535637 79.904 > 85 89 Br 0.48122897853438 0.37500000000000 0.51143589535637 79.904 > 89 90 Br 0.98122897853438 0.37500000000000 0.51143589535637 79.904 > 89 91 Br 0.48122897853438 0.87500000000000 0.51143589535637 79.904 > 89 92 Br 0.98122897853438 0.87500000000000 0.51143589535637 79.904 > 89 93 Br 0.23122897853438 0.37500000000000 0.98856410464363 79.904 > 93 94 Br 0.73122897853438 0.37500000000000 0.98856410464363 79.904 > 93 95 Br 0.23122897853438 0.87500000000000 0.98856410464363 79.904 > 93 96 Br 0.73122897853438 0.87500000000000 0.98856410464363 79.904 > 93 97 Br 0.08314116853368 0.12500000000000 0.76276426227003 79.904 > 97 98 Br 0.58314116853368 0.12500000000000 0.76276426227003 79.904 > 97 99 Br 0.08314116853368 0.62500000000000 0.76276426227003 79.904 > 97 100 Br 0.58314116853368 0.62500000000000 0.76276426227003 79.904 > 97 101 Br 0.33314116853368 0.12500000000000 0.73723573772997 79.904 > 101 102 Br 0.83314116853368 0.12500000000000 0.73723573772997 79.904 > 101 103 Br 0.33314116853368 0.62500000000000 0.73723573772997 79.904 > 101 104 Br 0.83314116853368 0.62500000000000 0.73723573772997 79.904 > 101 105 Br 0.41685883146632 0.37500000000000 0.23723573772997 79.904 > 105 106 Br 0.91685883146632 0.37500000000000 0.23723573772997 79.904 > 105 107 Br 0.41685883146632 0.87500000000000 0.23723573772997 79.904 > 105 108 Br 0.91685883146632 0.87500000000000 0.23723573772997 79.904 > 105 109 Br 0.16685883146632 0.37500000000000 0.26276426227003 79.904 > 109 110 Br 0.66685883146632 0.37500000000000 0.26276426227003 79.904 > 109 111 Br 0.16685883146632 0.87500000000000 0.26276426227003 79.904 > 109 112 Br 0.66685883146632 0.87500000000000 0.26276426227003 79.904 > 109 113 Br 0.09279428233185 0.02841468397538 0.06386753295554 79.904 > 113 114 Br 0.59279428233185 0.02841468397538 0.06386753295554 79.904 > 113 115 Br 0.09279428233185 0.52841468397538 0.06386753295554 79.904 > 113 116 Br 0.59279428233185 0.52841468397538 0.06386753295554 79.904 > 113 117 Br 0.34279428233185 0.22158531602462 0.43613246704446 79.904 > 117 118 Br 0.84279428233185 0.22158531602462 0.43613246704446 79.904 > 117 119 Br 0.34279428233185 0.72158531602462 0.43613246704446 79.904 > 117 120 Br 0.84279428233185 0.72158531602462 0.43613246704446 79.904 > 117 121 Br 0.40720571766815 0.27841468397538 0.93613246704446 79.904 > 121 122 Br 0.90720571766815 0.27841468397538 0.93613246704446 79.904 > 121 123 Br 0.40720571766815 0.77841468397538 0.93613246704446 79.904 > 121 124 Br 0.90720571766815 0.77841468397538 0.93613246704446 79.904 > 121 125 Br 0.15720571766815 0.47158531602462 0.56386753295554 79.904 > 125 126 Br 0.65720571766815 0.47158531602462 0.56386753295554 79.904 > 125 127 Br 0.15720571766815 0.97158531602462 0.56386753295554 79.904 > 125 128 Br 0.65720571766815 0.97158531602462 0.56386753295554 79.904 > 125 129 Br 0.40720571766815 0.47158531602462 0.93613246704446 79.904 > 129 130 Br 0.90720571766815 0.47158531602462 0.93613246704446 79.904 > 129 131 Br 0.40720571766815 0.97158531602462 0.93613246704446 79.904 > 129 132 Br 0.90720571766815 0.97158531602462 0.93613246704446 79.904 > 129 133 Br 0.15720571766815 0.27841468397538 0.56386753295554 79.904 > 133 134 Br 0.65720571766815 0.27841468397538 0.56386753295554 79.904 > 133 135 Br 0.15720571766815 0.77841468397538 0.56386753295554 79.904 > 133 136 Br 0.65720571766815 0.77841468397538 0.56386753295554 79.904 > 133 137 Br 0.09279428233185 0.22158531602462 0.06386753295554 79.904 > 137 138 Br 0.59279428233185 0.22158531602462 0.06386753295554 79.904 > 137 139 Br 0.09279428233185 0.72158531602462 0.06386753295554 79.904 > 137 140 Br 0.59279428233185 0.72158531602462 0.06386753295554 79.904 > 137 141 Br 0.34279428233185 0.02841468397538 0.43613246704446 79.904 > 141 142 Br 0.84279428233185 0.02841468397538 0.43613246704446 79.904 > 141 143 Br 0.34279428233185 0.52841468397538 0.43613246704446 79.904 > 141 144 Br 0.84279428233185 0.52841468397538 0.43613246704446 79.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9644495 0.0000000 0.0000000 0.0000000 2.9895409 0.0000000 0.0000000 0.0000000 2.9921710 -------------------------- Born effective charges -------------------------- 1 Rb 1.3734705 0.0000000 -0.0521859 0.0000000 1.2260200 0.0000000 -0.0122687 0.0000000 1.2804892 2 Rb 1.3734705 0.0000000 0.0521859 0.0000000 1.2260200 0.0000000 0.0122687 0.0000000 1.2804892 3 Rb 1.3734705 0.0000000 -0.0521859 0.0000000 1.2260200 0.0000000 -0.0122687 0.0000000 1.2804892 4 Rb 1.3734705 0.0000000 0.0521859 0.0000000 1.2260200 0.0000000 0.0122687 0.0000000 1.2804892 5 Rb 1.1688087 -0.0971475 0.0670828 -0.0471822 1.3485807 0.0529052 0.0864466 0.0420524 1.1995874 6 Rb 1.1688087 0.0971475 -0.0670828 0.0471822 1.3485807 0.0529052 -0.0864466 0.0420524 1.1995874 7 Rb 1.1688087 0.0971475 0.0670828 0.0471822 1.3485807 -0.0529052 0.0864466 -0.0420524 1.1995874 8 Rb 1.1688087 -0.0971475 -0.0670828 -0.0471822 1.3485807 -0.0529052 -0.0864466 -0.0420524 1.1995874 9 Rb 1.1688087 -0.0971475 0.0670828 -0.0471822 1.3485807 0.0529052 0.0864466 0.0420524 1.1995874 10 Rb 1.1688087 0.0971475 -0.0670828 0.0471822 1.3485807 0.0529052 -0.0864466 0.0420524 1.1995874 11 Rb 1.1688087 0.0971475 0.0670828 0.0471822 1.3485807 -0.0529052 0.0864466 -0.0420524 1.1995874 12 Rb 1.1688087 -0.0971475 -0.0670828 -0.0471822 1.3485807 -0.0529052 -0.0864466 -0.0420524 1.1995874 13 Zn 1.6794173 0.0000000 -0.0217916 0.0000000 1.8719158 0.0000000 -0.0544458 0.0000000 1.8115837 14 Zn 1.6794173 0.0000000 0.0217916 0.0000000 1.8719158 0.0000000 0.0544458 0.0000000 1.8115837 15 Zn 1.6794173 0.0000000 -0.0217916 0.0000000 1.8719158 0.0000000 -0.0544458 0.0000000 1.8115837 16 Zn 1.6794173 0.0000000 0.0217916 0.0000000 1.8719158 0.0000000 0.0544458 0.0000000 1.8115837 17 Br -0.7932593 0.0000000 -0.1097786 0.0000000 -0.8505817 0.0000000 -0.0949591 0.0000000 -1.5877815 18 Br -0.7932593 0.0000000 0.1097786 0.0000000 -0.8505817 0.0000000 0.0949591 0.0000000 -1.5877815 19 Br -0.7932593 0.0000000 -0.1097786 0.0000000 -0.8505817 0.0000000 -0.0949591 0.0000000 -1.5877815 20 Br -0.7932593 0.0000000 0.1097786 0.0000000 -0.8505817 0.0000000 0.0949591 0.0000000 -1.5877815 21 Br -1.3292472 0.0000000 -0.3054267 0.0000000 -0.9148654 0.0000000 -0.2937197 0.0000000 -0.9792257 22 Br -1.3292472 0.0000000 0.3054267 0.0000000 -0.9148654 0.0000000 0.2937197 0.0000000 -0.9792257 23 Br -1.3292472 0.0000000 -0.3054267 0.0000000 -0.9148654 0.0000000 -0.2937197 0.0000000 -0.9792257 24 Br -1.3292472 0.0000000 0.3054267 0.0000000 -0.9148654 0.0000000 0.2937197 0.0000000 -0.9792257 25 Br -1.2921576 0.0000000 -0.0040692 0.0000000 -1.1961858 0.0000000 0.0301701 0.0000000 -1.1872340 26 Br -1.2921576 0.0000000 0.0040692 0.0000000 -1.1961858 0.0000000 -0.0301701 0.0000000 -1.1872340 27 Br -1.2921576 0.0000000 -0.0040692 0.0000000 -1.1961858 0.0000000 0.0301701 0.0000000 -1.1872340 28 Br -1.2921576 0.0000000 0.0040692 0.0000000 -1.1961858 0.0000000 -0.0301701 0.0000000 -1.1872340 29 Br -0.9879205 -0.3040914 -0.0944211 -0.2937816 -1.4167321 -0.1331989 -0.0483455 -0.1600584 -0.8685032 30 Br -0.9879205 0.3040914 0.0944211 0.2937816 -1.4167321 -0.1331989 0.0483455 -0.1600584 -0.8685032 31 Br -0.9879205 0.3040914 -0.0944211 0.2937816 -1.4167321 0.1331989 -0.0483455 0.1600584 -0.8685032 32 Br -0.9879205 -0.3040914 0.0944211 -0.2937816 -1.4167321 0.1331989 0.0483455 0.1600584 -0.8685032 33 Br -0.9879205 -0.3040914 -0.0944211 -0.2937816 -1.4167321 -0.1331989 -0.0483455 -0.1600584 -0.8685032 34 Br -0.9879205 0.3040914 0.0944211 0.2937816 -1.4167321 -0.1331989 0.0483455 -0.1600584 -0.8685032 35 Br -0.9879205 0.3040914 -0.0944211 0.2937816 -1.4167321 0.1331989 -0.0483455 0.1600584 -0.8685032 36 Br -0.9879205 -0.3040914 0.0944211 -0.2937816 -1.4167321 0.1331989 0.0483455 0.1600584 -0.8685032 ---------------------------------------------------------------------------- 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[ 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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[ 113, 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: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 09:39:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:39:42]------------------------- 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: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.978203760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.458078750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.369573670000003 Atomic positions (fractional): 1 Rb 0.41567648613402 0.25000000000000 0.54842957372347 85.468 2 Rb 0.91567648613402 0.25000000000000 0.95157042627653 85.468 3 Rb 0.58432351386598 0.75000000000000 0.45157042627653 85.468 4 Rb 0.08432351386598 0.75000000000000 0.04842957372347 85.468 5 Rb 0.41378365628586 0.01867588951514 0.82919427726970 85.468 6 Rb 0.91378365628586 0.48132411048486 0.67080572273030 85.468 7 Rb 0.58621634371414 0.51867588951514 0.17080572273030 85.468 8 Rb 0.08621634371414 0.98132411048486 0.32919427726970 85.468 9 Rb 0.58621634371414 0.98132411048486 0.17080572273030 85.468 10 Rb 0.08621634371414 0.51867588951514 0.32919427726970 85.468 11 Rb 0.41378365628586 0.48132411048486 0.82919427726970 85.468 12 Rb 0.91378365628586 0.01867588951514 0.67080572273030 85.468 13 Zn 0.31074685900314 0.25000000000000 0.10845979363407 65.380 14 Zn 0.81074685900314 0.25000000000000 0.39154020636593 65.380 15 Zn 0.68925314099686 0.75000000000000 0.89154020636593 65.380 16 Zn 0.18925314099686 0.75000000000000 0.60845979363407 65.380 17 Br 0.36724120329655 0.25000000000000 0.28302968683255 79.904 18 Br 0.86724120329655 0.25000000000000 0.21697031316745 79.904 19 Br 0.63275879670345 0.75000000000000 0.71697031316745 79.904 20 Br 0.13275879670345 0.75000000000000 0.78302968683255 79.904 21 Br 0.03754204293125 0.25000000000000 0.48856410464363 79.904 22 Br 0.53754204293124 0.25000000000000 0.01143589535637 79.904 23 Br 0.96245795706876 0.75000000000000 0.51143589535637 79.904 24 Br 0.46245795706875 0.75000000000000 0.98856410464363 79.904 25 Br 0.16628233706737 0.25000000000000 0.76276426227003 79.904 26 Br 0.66628233706737 0.25000000000000 0.73723573772997 79.904 27 Br 0.83371766293263 0.75000000000000 0.23723573772997 79.904 28 Br 0.33371766293263 0.75000000000000 0.26276426227003 79.904 29 Br 0.18558856466370 0.05682936795077 0.06386753295554 79.904 30 Br 0.68558856466370 0.44317063204923 0.43613246704446 79.904 31 Br 0.81441143533630 0.55682936795077 0.93613246704446 79.904 32 Br 0.31441143533630 0.94317063204923 0.56386753295554 79.904 33 Br 0.81441143533630 0.94317063204923 0.93613246704446 79.904 34 Br 0.31441143533630 0.55682936795077 0.56386753295554 79.904 35 Br 0.18558856466370 0.44317063204923 0.06386753295554 79.904 36 Br 0.68558856466370 0.05682936795077 0.43613246704446 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.956407519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.916157500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.369573670000003 Atomic positions (fractional): 1 Rb 0.20783824306701 0.12500000000000 0.54842957372347 85.468 > 1 2 Rb 0.70783824306701 0.12500000000000 0.54842957372347 85.468 > 1 3 Rb 0.20783824306701 0.62500000000000 0.54842957372347 85.468 > 1 4 Rb 0.70783824306701 0.62500000000000 0.54842957372347 85.468 > 1 5 Rb 0.45783824306701 0.12500000000000 0.95157042627653 85.468 > 5 6 Rb 0.95783824306701 0.12500000000000 0.95157042627653 85.468 > 5 7 Rb 0.45783824306701 0.62500000000000 0.95157042627653 85.468 > 5 8 Rb 0.95783824306701 0.62500000000000 0.95157042627653 85.468 > 5 9 Rb 0.29216175693299 0.37500000000000 0.45157042627653 85.468 > 9 10 Rb 0.79216175693299 0.37500000000000 0.45157042627653 85.468 > 9 11 Rb 0.29216175693299 0.87500000000000 0.45157042627653 85.468 > 9 12 Rb 0.79216175693299 0.87500000000000 0.45157042627653 85.468 > 9 13 Rb 0.04216175693299 0.37500000000000 0.04842957372347 85.468 > 13 14 Rb 0.54216175693299 0.37500000000000 0.04842957372347 85.468 > 13 15 Rb 0.04216175693299 0.87500000000000 0.04842957372347 85.468 > 13 16 Rb 0.54216175693299 0.87500000000000 0.04842957372347 85.468 > 13 17 Rb 0.20689182814293 0.00933794475757 0.82919427726970 85.468 > 17 18 Rb 0.70689182814293 0.00933794475757 0.82919427726970 85.468 > 17 19 Rb 0.20689182814293 0.50933794475757 0.82919427726970 85.468 > 17 20 Rb 0.70689182814293 0.50933794475757 0.82919427726970 85.468 > 17 21 Rb 0.45689182814293 0.24066205524243 0.67080572273030 85.468 > 21 22 Rb 0.95689182814293 0.24066205524243 0.67080572273030 85.468 > 21 23 Rb 0.45689182814293 0.74066205524243 0.67080572273030 85.468 > 21 24 Rb 0.95689182814293 0.74066205524243 0.67080572273030 85.468 > 21 25 Rb 0.29310817185707 0.25933794475757 0.17080572273030 85.468 > 25 26 Rb 0.79310817185707 0.25933794475757 0.17080572273030 85.468 > 25 27 Rb 0.29310817185707 0.75933794475757 0.17080572273030 85.468 > 25 28 Rb 0.79310817185707 0.75933794475757 0.17080572273030 85.468 > 25 29 Rb 0.04310817185707 0.49066205524243 0.32919427726970 85.468 > 29 30 Rb 0.54310817185707 0.49066205524243 0.32919427726970 85.468 > 29 31 Rb 0.04310817185707 0.99066205524243 0.32919427726970 85.468 > 29 32 Rb 0.54310817185707 0.99066205524243 0.32919427726970 85.468 > 29 33 Rb 0.29310817185707 0.49066205524243 0.17080572273030 85.468 > 33 34 Rb 0.79310817185707 0.49066205524243 0.17080572273030 85.468 > 33 35 Rb 0.29310817185707 0.99066205524243 0.17080572273030 85.468 > 33 36 Rb 0.79310817185707 0.99066205524243 0.17080572273030 85.468 > 33 37 Rb 0.04310817185707 0.25933794475757 0.32919427726970 85.468 > 37 38 Rb 0.54310817185707 0.25933794475757 0.32919427726970 85.468 > 37 39 Rb 0.04310817185707 0.75933794475757 0.32919427726970 85.468 > 37 40 Rb 0.54310817185707 0.75933794475757 0.32919427726970 85.468 > 37 41 Rb 0.20689182814293 0.24066205524243 0.82919427726970 85.468 > 41 42 Rb 0.70689182814293 0.24066205524243 0.82919427726970 85.468 > 41 43 Rb 0.20689182814293 0.74066205524243 0.82919427726970 85.468 > 41 44 Rb 0.70689182814293 0.74066205524243 0.82919427726970 85.468 > 41 45 Rb 0.45689182814293 0.00933794475757 0.67080572273030 85.468 > 45 46 Rb 0.95689182814293 0.00933794475757 0.67080572273030 85.468 > 45 47 Rb 0.45689182814293 0.50933794475757 0.67080572273030 85.468 > 45 48 Rb 0.95689182814293 0.50933794475757 0.67080572273030 85.468 > 45 49 Zn 0.15537342950157 0.12500000000000 0.10845979363407 65.380 > 49 50 Zn 0.65537342950157 0.12500000000000 0.10845979363407 65.380 > 49 51 Zn 0.15537342950157 0.62500000000000 0.10845979363407 65.380 > 49 52 Zn 0.65537342950157 0.62500000000000 0.10845979363407 65.380 > 49 53 Zn 0.40537342950157 0.12500000000000 0.39154020636593 65.380 > 53 54 Zn 0.90537342950157 0.12500000000000 0.39154020636593 65.380 > 53 55 Zn 0.40537342950157 0.62500000000000 0.39154020636593 65.380 > 53 56 Zn 0.90537342950157 0.62500000000000 0.39154020636593 65.380 > 53 57 Zn 0.34462657049843 0.37500000000000 0.89154020636593 65.380 > 57 58 Zn 0.84462657049843 0.37500000000000 0.89154020636593 65.380 > 57 59 Zn 0.34462657049843 0.87500000000000 0.89154020636593 65.380 > 57 60 Zn 0.84462657049843 0.87500000000000 0.89154020636593 65.380 > 57 61 Zn 0.09462657049843 0.37500000000000 0.60845979363407 65.380 > 61 62 Zn 0.59462657049843 0.37500000000000 0.60845979363407 65.380 > 61 63 Zn 0.09462657049843 0.87500000000000 0.60845979363407 65.380 > 61 64 Zn 0.59462657049843 0.87500000000000 0.60845979363407 65.380 > 61 65 Br 0.18362060164827 0.12500000000000 0.28302968683255 79.904 > 65 66 Br 0.68362060164827 0.12500000000000 0.28302968683255 79.904 > 65 67 Br 0.18362060164827 0.62500000000000 0.28302968683255 79.904 > 65 68 Br 0.68362060164827 0.62500000000000 0.28302968683255 79.904 > 65 69 Br 0.43362060164827 0.12500000000000 0.21697031316745 79.904 > 69 70 Br 0.93362060164827 0.12500000000000 0.21697031316745 79.904 > 69 71 Br 0.43362060164827 0.62500000000000 0.21697031316745 79.904 > 69 72 Br 0.93362060164827 0.62500000000000 0.21697031316745 79.904 > 69 73 Br 0.31637939835173 0.37500000000000 0.71697031316745 79.904 > 73 74 Br 0.81637939835173 0.37500000000000 0.71697031316745 79.904 > 73 75 Br 0.31637939835173 0.87500000000000 0.71697031316745 79.904 > 73 76 Br 0.81637939835173 0.87500000000000 0.71697031316745 79.904 > 73 77 Br 0.06637939835173 0.37500000000000 0.78302968683255 79.904 > 77 78 Br 0.56637939835173 0.37500000000000 0.78302968683255 79.904 > 77 79 Br 0.06637939835173 0.87500000000000 0.78302968683255 79.904 > 77 80 Br 0.56637939835173 0.87500000000000 0.78302968683255 79.904 > 77 81 Br 0.01877102146562 0.12500000000000 0.48856410464363 79.904 > 81 82 Br 0.51877102146562 0.12500000000000 0.48856410464363 79.904 > 81 83 Br 0.01877102146562 0.62500000000000 0.48856410464363 79.904 > 81 84 Br 0.51877102146562 0.62500000000000 0.48856410464363 79.904 > 81 85 Br 0.26877102146562 0.12500000000000 0.01143589535637 79.904 > 85 86 Br 0.76877102146562 0.12500000000000 0.01143589535637 79.904 > 85 87 Br 0.26877102146562 0.62500000000000 0.01143589535637 79.904 > 85 88 Br 0.76877102146562 0.62500000000000 0.01143589535637 79.904 > 85 89 Br 0.48122897853438 0.37500000000000 0.51143589535637 79.904 > 89 90 Br 0.98122897853438 0.37500000000000 0.51143589535637 79.904 > 89 91 Br 0.48122897853438 0.87500000000000 0.51143589535637 79.904 > 89 92 Br 0.98122897853438 0.87500000000000 0.51143589535637 79.904 > 89 93 Br 0.23122897853438 0.37500000000000 0.98856410464363 79.904 > 93 94 Br 0.73122897853438 0.37500000000000 0.98856410464363 79.904 > 93 95 Br 0.23122897853438 0.87500000000000 0.98856410464363 79.904 > 93 96 Br 0.73122897853438 0.87500000000000 0.98856410464363 79.904 > 93 97 Br 0.08314116853368 0.12500000000000 0.76276426227003 79.904 > 97 98 Br 0.58314116853368 0.12500000000000 0.76276426227003 79.904 > 97 99 Br 0.08314116853368 0.62500000000000 0.76276426227003 79.904 > 97 100 Br 0.58314116853368 0.62500000000000 0.76276426227003 79.904 > 97 101 Br 0.33314116853368 0.12500000000000 0.73723573772997 79.904 > 101 102 Br 0.83314116853368 0.12500000000000 0.73723573772997 79.904 > 101 103 Br 0.33314116853368 0.62500000000000 0.73723573772997 79.904 > 101 104 Br 0.83314116853368 0.62500000000000 0.73723573772997 79.904 > 101 105 Br 0.41685883146632 0.37500000000000 0.23723573772997 79.904 > 105 106 Br 0.91685883146632 0.37500000000000 0.23723573772997 79.904 > 105 107 Br 0.41685883146632 0.87500000000000 0.23723573772997 79.904 > 105 108 Br 0.91685883146632 0.87500000000000 0.23723573772997 79.904 > 105 109 Br 0.16685883146632 0.37500000000000 0.26276426227003 79.904 > 109 110 Br 0.66685883146632 0.37500000000000 0.26276426227003 79.904 > 109 111 Br 0.16685883146632 0.87500000000000 0.26276426227003 79.904 > 109 112 Br 0.66685883146632 0.87500000000000 0.26276426227003 79.904 > 109 113 Br 0.09279428233185 0.02841468397538 0.06386753295554 79.904 > 113 114 Br 0.59279428233185 0.02841468397538 0.06386753295554 79.904 > 113 115 Br 0.09279428233185 0.52841468397538 0.06386753295554 79.904 > 113 116 Br 0.59279428233185 0.52841468397538 0.06386753295554 79.904 > 113 117 Br 0.34279428233185 0.22158531602462 0.43613246704446 79.904 > 117 118 Br 0.84279428233185 0.22158531602462 0.43613246704446 79.904 > 117 119 Br 0.34279428233185 0.72158531602462 0.43613246704446 79.904 > 117 120 Br 0.84279428233185 0.72158531602462 0.43613246704446 79.904 > 117 121 Br 0.40720571766815 0.27841468397538 0.93613246704446 79.904 > 121 122 Br 0.90720571766815 0.27841468397538 0.93613246704446 79.904 > 121 123 Br 0.40720571766815 0.77841468397538 0.93613246704446 79.904 > 121 124 Br 0.90720571766815 0.77841468397538 0.93613246704446 79.904 > 121 125 Br 0.15720571766815 0.47158531602462 0.56386753295554 79.904 > 125 126 Br 0.65720571766815 0.47158531602462 0.56386753295554 79.904 > 125 127 Br 0.15720571766815 0.97158531602462 0.56386753295554 79.904 > 125 128 Br 0.65720571766815 0.97158531602462 0.56386753295554 79.904 > 125 129 Br 0.40720571766815 0.47158531602462 0.93613246704446 79.904 > 129 130 Br 0.90720571766815 0.47158531602462 0.93613246704446 79.904 > 129 131 Br 0.40720571766815 0.97158531602462 0.93613246704446 79.904 > 129 132 Br 0.90720571766815 0.97158531602462 0.93613246704446 79.904 > 129 133 Br 0.15720571766815 0.27841468397538 0.56386753295554 79.904 > 133 134 Br 0.65720571766815 0.27841468397538 0.56386753295554 79.904 > 133 135 Br 0.15720571766815 0.77841468397538 0.56386753295554 79.904 > 133 136 Br 0.65720571766815 0.77841468397538 0.56386753295554 79.904 > 133 137 Br 0.09279428233185 0.22158531602462 0.06386753295554 79.904 > 137 138 Br 0.59279428233185 0.22158531602462 0.06386753295554 79.904 > 137 139 Br 0.09279428233185 0.72158531602462 0.06386753295554 79.904 > 137 140 Br 0.59279428233185 0.72158531602462 0.06386753295554 79.904 > 137 141 Br 0.34279428233185 0.02841468397538 0.43613246704446 79.904 > 141 142 Br 0.84279428233185 0.02841468397538 0.43613246704446 79.904 > 141 143 Br 0.34279428233185 0.52841468397538 0.43613246704446 79.904 > 141 144 Br 0.84279428233185 0.52841468397538 0.43613246704446 79.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9644495 0.0000000 0.0000000 0.0000000 2.9895409 0.0000000 0.0000000 0.0000000 2.9921710 -------------------------- Born effective charges -------------------------- 1 Rb 1.3734705 0.0000000 -0.0521859 0.0000000 1.2260200 0.0000000 -0.0122687 0.0000000 1.2804892 2 Rb 1.3734705 0.0000000 0.0521859 0.0000000 1.2260200 0.0000000 0.0122687 0.0000000 1.2804892 3 Rb 1.3734705 0.0000000 -0.0521859 0.0000000 1.2260200 0.0000000 -0.0122687 0.0000000 1.2804892 4 Rb 1.3734705 0.0000000 0.0521859 0.0000000 1.2260200 0.0000000 0.0122687 0.0000000 1.2804892 5 Rb 1.1688087 -0.0971475 0.0670828 -0.0471822 1.3485807 0.0529052 0.0864466 0.0420524 1.1995874 6 Rb 1.1688087 0.0971475 -0.0670828 0.0471822 1.3485807 0.0529052 -0.0864466 0.0420524 1.1995874 7 Rb 1.1688087 0.0971475 0.0670828 0.0471822 1.3485807 -0.0529052 0.0864466 -0.0420524 1.1995874 8 Rb 1.1688087 -0.0971475 -0.0670828 -0.0471822 1.3485807 -0.0529052 -0.0864466 -0.0420524 1.1995874 9 Rb 1.1688087 -0.0971475 0.0670828 -0.0471822 1.3485807 0.0529052 0.0864466 0.0420524 1.1995874 10 Rb 1.1688087 0.0971475 -0.0670828 0.0471822 1.3485807 0.0529052 -0.0864466 0.0420524 1.1995874 11 Rb 1.1688087 0.0971475 0.0670828 0.0471822 1.3485807 -0.0529052 0.0864466 -0.0420524 1.1995874 12 Rb 1.1688087 -0.0971475 -0.0670828 -0.0471822 1.3485807 -0.0529052 -0.0864466 -0.0420524 1.1995874 13 Zn 1.6794173 0.0000000 -0.0217916 0.0000000 1.8719158 0.0000000 -0.0544458 0.0000000 1.8115837 14 Zn 1.6794173 0.0000000 0.0217916 0.0000000 1.8719158 0.0000000 0.0544458 0.0000000 1.8115837 15 Zn 1.6794173 0.0000000 -0.0217916 0.0000000 1.8719158 0.0000000 -0.0544458 0.0000000 1.8115837 16 Zn 1.6794173 0.0000000 0.0217916 0.0000000 1.8719158 0.0000000 0.0544458 0.0000000 1.8115837 17 Br -0.7932593 0.0000000 -0.1097786 0.0000000 -0.8505817 0.0000000 -0.0949591 0.0000000 -1.5877815 18 Br -0.7932593 0.0000000 0.1097786 0.0000000 -0.8505817 0.0000000 0.0949591 0.0000000 -1.5877815 19 Br -0.7932593 0.0000000 -0.1097786 0.0000000 -0.8505817 0.0000000 -0.0949591 0.0000000 -1.5877815 20 Br -0.7932593 0.0000000 0.1097786 0.0000000 -0.8505817 0.0000000 0.0949591 0.0000000 -1.5877815 21 Br -1.3292472 0.0000000 -0.3054267 0.0000000 -0.9148654 0.0000000 -0.2937197 0.0000000 -0.9792257 22 Br -1.3292472 0.0000000 0.3054267 0.0000000 -0.9148654 0.0000000 0.2937197 0.0000000 -0.9792257 23 Br -1.3292472 0.0000000 -0.3054267 0.0000000 -0.9148654 0.0000000 -0.2937197 0.0000000 -0.9792257 24 Br -1.3292472 0.0000000 0.3054267 0.0000000 -0.9148654 0.0000000 0.2937197 0.0000000 -0.9792257 25 Br -1.2921576 0.0000000 -0.0040692 0.0000000 -1.1961858 0.0000000 0.0301701 0.0000000 -1.1872340 26 Br -1.2921576 0.0000000 0.0040692 0.0000000 -1.1961858 0.0000000 -0.0301701 0.0000000 -1.1872340 27 Br -1.2921576 0.0000000 -0.0040692 0.0000000 -1.1961858 0.0000000 0.0301701 0.0000000 -1.1872340 28 Br -1.2921576 0.0000000 0.0040692 0.0000000 -1.1961858 0.0000000 -0.0301701 0.0000000 -1.1872340 29 Br -0.9879205 -0.3040914 -0.0944211 -0.2937816 -1.4167321 -0.1331989 -0.0483455 -0.1600584 -0.8685032 30 Br -0.9879205 0.3040914 0.0944211 0.2937816 -1.4167321 -0.1331989 0.0483455 -0.1600584 -0.8685032 31 Br -0.9879205 0.3040914 -0.0944211 0.2937816 -1.4167321 0.1331989 -0.0483455 0.1600584 -0.8685032 32 Br -0.9879205 -0.3040914 0.0944211 -0.2937816 -1.4167321 0.1331989 0.0483455 0.1600584 -0.8685032 33 Br -0.9879205 -0.3040914 -0.0944211 -0.2937816 -1.4167321 -0.1331989 -0.0483455 -0.1600584 -0.8685032 34 Br -0.9879205 0.3040914 0.0944211 0.2937816 -1.4167321 -0.1331989 0.0483455 -0.1600584 -0.8685032 35 Br -0.9879205 0.3040914 -0.0944211 0.2937816 -1.4167321 0.1331989 -0.0483455 0.1600584 -0.8685032 36 Br -0.9879205 -0.3040914 0.0944211 -0.2937816 -1.4167321 0.1331989 0.0483455 0.1600584 -0.8685032 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 5 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: 0.38, Number of G-points: 297, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.575 ( 0.000 0.000 0.000) 0.000 0.600 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.722 ( 0.000 0.000 0.000) 0.000 0.755 ( 0.000 0.000 0.000) 0.000 0.777 ( 0.000 0.000 0.000) 0.000 0.784 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.871 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.291 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.415 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.263 ( 0.000 0.000 0.000) 0.000 6.296 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.651 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.799 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 6.911 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 6.980 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 11.255 0.000 0.000) 11.255 0.241 ( 12.785 0.000 0.000) 12.785 0.415 ( 21.577 0.000 0.000) 21.577 0.581 ( 1.512 0.000 0.000) 1.512 0.637 ( 2.790 0.000 0.000) 2.790 0.665 ( -3.252 0.000 0.000) 3.252 0.714 ( -1.296 0.000 0.000) 1.296 0.753 ( 0.658 0.000 0.000) 0.658 0.821 ( 2.417 0.000 0.000) 2.417 0.844 ( 5.868 0.000 0.000) 5.868 0.888 ( -0.910 0.000 0.000) 0.910 0.890 ( 2.544 0.000 0.000) 2.544 0.942 ( 5.513 0.000 0.000) 5.513 0.943 ( 0.414 0.000 0.000) 0.414 0.970 ( 3.598 0.000 0.000) 3.598 0.988 ( 3.195 0.000 0.000) 3.195 1.000 ( -4.859 0.000 0.000) 4.859 1.082 ( -3.051 0.000 0.000) 3.051 1.094 ( -1.422 0.000 0.000) 1.422 1.111 ( -4.704 0.000 0.000) 4.704 1.153 ( 0.331 0.000 0.000) 0.331 1.162 ( -1.478 0.000 0.000) 1.478 1.180 ( 0.234 0.000 0.000) 0.234 1.188 ( 0.031 0.000 0.000) 0.031 1.209 ( 0.969 0.000 0.000) 0.969 1.240 ( -2.077 0.000 0.000) 2.077 1.241 ( 0.871 0.000 0.000) 0.871 1.281 ( 1.679 0.000 0.000) 1.679 1.286 ( 0.817 0.000 0.000) 0.817 1.300 ( -1.992 0.000 0.000) 1.992 1.321 ( 2.733 0.000 0.000) 2.733 1.321 ( -0.444 0.000 0.000) 0.444 1.355 ( -0.515 0.000 0.000) 0.515 1.395 ( 1.196 0.000 0.000) 1.196 1.415 ( -2.519 0.000 0.000) 2.519 1.427 ( 2.831 0.000 0.000) 2.831 1.438 ( -0.220 0.000 0.000) 0.220 1.472 ( 0.836 0.000 0.000) 0.836 1.527 ( 0.027 0.000 0.000) 0.027 1.545 ( -0.383 0.000 0.000) 0.383 1.561 ( -0.876 0.000 0.000) 0.876 1.592 ( 1.664 0.000 0.000) 1.664 1.638 ( -4.853 0.000 0.000) 4.853 1.666 ( -1.254 0.000 0.000) 1.254 1.667 ( -0.338 0.000 0.000) 0.338 1.729 ( -0.383 0.000 0.000) 0.383 1.733 ( -3.452 0.000 0.000) 3.452 1.740 ( -6.792 0.000 0.000) 6.792 1.749 ( 2.779 0.000 0.000) 2.779 1.834 ( 4.402 0.000 0.000) 4.402 1.886 ( -0.476 0.000 0.000) 0.476 1.895 ( -0.489 0.000 0.000) 0.489 1.908 ( -5.304 0.000 0.000) 5.304 1.914 ( -0.851 0.000 0.000) 0.851 1.957 ( 2.012 0.000 0.000) 2.012 1.957 ( 1.308 0.000 0.000) 1.308 1.965 ( 2.804 0.000 0.000) 2.804 2.002 ( 1.553 0.000 0.000) 1.553 2.048 ( 0.490 0.000 0.000) 0.490 2.121 ( -1.329 0.000 0.000) 1.329 2.135 ( -1.904 0.000 0.000) 1.904 2.163 ( -1.540 0.000 0.000) 1.540 2.219 ( -1.034 0.000 0.000) 1.034 2.222 ( -2.893 0.000 0.000) 2.893 2.224 ( -2.610 0.000 0.000) 2.610 2.255 ( -0.500 0.000 0.000) 0.500 2.321 ( 2.507 0.000 0.000) 2.507 2.345 ( 0.085 0.000 0.000) 0.085 2.389 ( 3.026 0.000 0.000) 3.026 2.396 ( -1.728 0.000 0.000) 1.728 2.424 ( -1.365 0.000 0.000) 1.365 2.440 ( 3.465 0.000 0.000) 3.465 2.445 ( -1.738 0.000 0.000) 1.738 2.477 ( 0.187 0.000 0.000) 0.187 2.481 ( 1.001 0.000 0.000) 1.001 2.481 ( -0.227 0.000 0.000) 0.227 2.520 ( -1.363 0.000 0.000) 1.363 2.544 ( -1.194 0.000 0.000) 1.194 2.545 ( -0.726 0.000 0.000) 0.726 2.624 ( 4.176 0.000 0.000) 4.176 2.683 ( 3.715 0.000 0.000) 3.715 2.707 ( -2.661 0.000 0.000) 2.661 2.741 ( -1.172 0.000 0.000) 1.172 2.746 ( -0.491 0.000 0.000) 0.491 2.798 ( 0.666 0.000 0.000) 0.666 2.798 ( -0.227 0.000 0.000) 0.227 2.910 ( 3.475 0.000 0.000) 3.475 2.930 ( -0.157 0.000 0.000) 0.157 2.949 ( -0.013 0.000 0.000) 0.013 3.095 ( -0.080 0.000 0.000) 0.080 3.123 ( -1.082 0.000 0.000) 1.082 3.159 ( -1.887 0.000 0.000) 1.887 5.377 ( 0.415 0.000 0.000) 0.415 5.377 ( 0.151 0.000 0.000) 0.151 5.408 ( 0.003 0.000 0.000) 0.003 5.412 ( -0.357 0.000 0.000) 0.357 6.153 ( -1.143 0.000 0.000) 1.143 6.159 ( -0.741 0.000 0.000) 0.741 6.288 ( 2.295 0.000 0.000) 2.295 6.501 ( -2.537 0.000 0.000) 2.537 6.644 ( 0.662 0.000 0.000) 0.662 6.651 ( 0.049 0.000 0.000) 0.049 6.743 ( 1.468 0.000 0.000) 1.468 6.799 ( -0.045 0.000 0.000) 0.045 6.800 ( -0.122 0.000 0.000) 0.122 6.898 ( -1.324 0.000 0.000) 1.324 6.974 ( 0.063 0.000 0.000) 0.063 6.980 ( -0.034 0.000 0.000) 0.034 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 9.526 0.000 0.000) 9.526 0.470 ( 11.818 0.000 0.000) 11.818 0.609 ( -2.750 0.000 0.000) 2.750 0.632 ( 3.487 0.000 0.000) 3.487 0.693 ( 3.708 0.000 0.000) 3.708 0.732 ( 3.203 0.000 0.000) 3.203 0.737 ( -2.156 0.000 0.000) 2.156 0.758 ( 10.088 0.000 0.000) 10.088 0.874 ( 3.040 0.000 0.000) 3.040 0.879 ( 0.382 0.000 0.000) 0.382 0.883 ( -0.819 0.000 0.000) 0.819 0.919 ( -2.259 0.000 0.000) 2.259 0.946 ( 2.406 0.000 0.000) 2.406 0.974 ( -2.380 0.000 0.000) 2.380 0.995 ( -6.308 0.000 0.000) 6.308 1.031 ( -1.361 0.000 0.000) 1.361 1.032 ( 4.329 0.000 0.000) 4.329 1.041 ( 2.336 0.000 0.000) 2.336 1.056 ( 4.519 0.000 0.000) 4.519 1.079 ( 5.754 0.000 0.000) 5.754 1.151 ( -0.509 0.000 0.000) 0.509 1.157 ( -0.039 0.000 0.000) 0.039 1.158 ( -2.469 0.000 0.000) 2.469 1.174 ( -2.602 0.000 0.000) 2.602 1.206 ( -0.323 0.000 0.000) 0.323 1.231 ( 1.899 0.000 0.000) 1.899 1.291 ( 0.660 0.000 0.000) 0.660 1.295 ( -1.795 0.000 0.000) 1.795 1.296 ( -0.270 0.000 0.000) 0.270 1.308 ( 1.286 0.000 0.000) 1.286 1.309 ( 5.436 0.000 0.000) 5.436 1.337 ( -0.498 0.000 0.000) 0.498 1.382 ( -1.053 0.000 0.000) 1.053 1.389 ( 3.404 0.000 0.000) 3.404 1.419 ( -0.113 0.000 0.000) 0.113 1.419 ( 1.369 0.000 0.000) 1.369 1.459 ( -3.566 0.000 0.000) 3.566 1.485 ( -1.170 0.000 0.000) 1.170 1.506 ( -1.488 0.000 0.000) 1.488 1.534 ( -0.677 0.000 0.000) 0.677 1.542 ( -1.174 0.000 0.000) 1.174 1.545 ( -4.438 0.000 0.000) 4.438 1.626 ( 1.204 0.000 0.000) 1.204 1.630 ( -2.148 0.000 0.000) 2.148 1.634 ( -3.559 0.000 0.000) 3.559 1.654 ( -4.277 0.000 0.000) 4.277 1.674 ( 1.168 0.000 0.000) 1.168 1.725 ( -0.448 0.000 0.000) 0.448 1.778 ( -4.280 0.000 0.000) 4.280 1.805 ( 2.499 0.000 0.000) 2.499 1.869 ( -1.372 0.000 0.000) 1.372 1.881 ( -0.939 0.000 0.000) 0.939 1.881 ( -1.761 0.000 0.000) 1.761 1.909 ( 1.437 0.000 0.000) 1.437 1.978 ( -0.498 0.000 0.000) 0.498 2.001 ( 2.319 0.000 0.000) 2.319 2.001 ( 2.523 0.000 0.000) 2.523 2.015 ( 1.517 0.000 0.000) 1.517 2.085 ( -0.269 0.000 0.000) 0.269 2.097 ( -0.086 0.000 0.000) 0.086 2.132 ( 2.179 0.000 0.000) 2.179 2.135 ( -1.855 0.000 0.000) 1.855 2.174 ( -2.413 0.000 0.000) 2.413 2.174 ( -2.160 0.000 0.000) 2.160 2.199 ( -0.419 0.000 0.000) 0.419 2.234 ( -1.837 0.000 0.000) 1.837 2.362 ( -1.754 0.000 0.000) 1.754 2.364 ( 1.940 0.000 0.000) 1.940 2.379 ( 3.171 0.000 0.000) 3.171 2.380 ( -2.874 0.000 0.000) 2.874 2.420 ( -0.082 0.000 0.000) 0.082 2.420 ( -0.073 0.000 0.000) 0.073 2.473 ( -1.745 0.000 0.000) 1.745 2.477 ( -0.704 0.000 0.000) 0.704 2.489 ( 0.760 0.000 0.000) 0.760 2.494 ( 2.109 0.000 0.000) 2.109 2.498 ( -0.584 0.000 0.000) 0.584 2.519 ( -0.876 0.000 0.000) 0.876 2.562 ( 2.123 0.000 0.000) 2.123 2.662 ( -1.770 0.000 0.000) 1.770 2.676 ( 0.168 0.000 0.000) 0.168 2.709 ( -0.969 0.000 0.000) 0.969 2.748 ( 2.398 0.000 0.000) 2.398 2.763 ( 2.326 0.000 0.000) 2.326 2.801 ( 0.362 0.000 0.000) 0.362 2.805 ( -0.017 0.000 0.000) 0.017 2.929 ( 0.107 0.000 0.000) 0.107 2.946 ( -0.420 0.000 0.000) 0.420 2.972 ( 3.300 0.000 0.000) 3.300 3.093 ( -0.126 0.000 0.000) 0.126 3.102 ( -0.929 0.000 0.000) 0.929 3.109 ( -3.397 0.000 0.000) 3.397 5.382 ( 0.416 0.000 0.000) 0.416 5.387 ( 0.623 0.000 0.000) 0.623 5.403 ( -0.565 0.000 0.000) 0.565 5.406 ( -0.250 0.000 0.000) 0.250 6.135 ( -0.606 0.000 0.000) 0.606 6.143 ( -0.831 0.000 0.000) 0.831 6.337 ( 2.790 0.000 0.000) 2.790 6.447 ( -3.104 0.000 0.000) 3.104 6.653 ( 0.110 0.000 0.000) 0.110 6.653 ( 0.262 0.000 0.000) 0.262 6.778 ( 2.235 0.000 0.000) 2.235 6.798 ( -0.100 0.000 0.000) 0.100 6.798 ( -0.087 0.000 0.000) 0.087 6.865 ( -2.125 0.000 0.000) 2.125 6.975 ( 0.116 0.000 0.000) 0.116 6.979 ( -0.056 0.000 0.000) 0.056 ======================= Grid point 3 (4/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -4.953 0.000 0.000) 4.953 0.545 ( 4.953 0.000 0.000) 4.953 0.673 ( -9.723 0.000 0.000) 9.723 0.673 ( 9.723 0.000 0.000) 9.723 0.689 ( -2.733 0.000 0.000) 2.733 0.689 ( 2.733 0.000 0.000) 2.733 0.797 ( -7.038 0.000 0.000) 7.038 0.797 ( 7.038 0.000 0.000) 7.038 0.822 ( -5.951 0.000 0.000) 5.951 0.822 ( 5.951 0.000 0.000) 5.951 0.922 ( -2.032 0.000 0.000) 2.032 0.922 ( 2.032 0.000 0.000) 2.032 0.949 ( -0.588 0.000 0.000) 0.588 0.949 ( 0.588 0.000 0.000) 0.588 1.041 ( -5.441 0.000 0.000) 5.441 1.041 ( 5.441 0.000 0.000) 5.441 1.053 ( -1.664 0.000 0.000) 1.664 1.053 ( 1.664 0.000 0.000) 1.664 1.118 ( -2.936 0.000 0.000) 2.936 1.118 ( 2.936 0.000 0.000) 2.936 1.141 ( -0.116 0.000 0.000) 0.116 1.141 ( 0.116 0.000 0.000) 0.116 1.168 ( -3.850 0.000 0.000) 3.850 1.168 ( 3.850 0.000 0.000) 3.850 1.245 ( -8.998 0.000 0.000) 8.998 1.245 ( 8.998 0.000 0.000) 8.998 1.271 ( -2.020 0.000 0.000) 2.020 1.271 ( 2.020 0.000 0.000) 2.020 1.328 ( -0.773 0.000 0.000) 0.773 1.328 ( 0.773 0.000 0.000) 0.773 1.334 ( -4.566 0.000 0.000) 4.566 1.334 ( 4.566 0.000 0.000) 4.566 1.392 ( -4.420 0.000 0.000) 4.420 1.392 ( 4.420 0.000 0.000) 4.420 1.411 ( -3.686 0.000 0.000) 3.686 1.411 ( 3.686 0.000 0.000) 3.686 1.432 ( -0.682 0.000 0.000) 0.682 1.432 ( 0.682 0.000 0.000) 0.682 1.489 ( -0.765 0.000 0.000) 0.765 1.489 ( 0.765 0.000 0.000) 0.765 1.525 ( -0.144 0.000 0.000) 0.144 1.525 ( 0.144 0.000 0.000) 0.144 1.607 ( -0.297 0.000 0.000) 0.297 1.607 ( 0.297 0.000 0.000) 0.297 1.626 ( -0.983 0.000 0.000) 0.983 1.626 ( 0.983 0.000 0.000) 0.983 1.704 ( -1.672 0.000 0.000) 1.672 1.704 ( 1.672 0.000 0.000) 1.672 1.786 ( -3.287 0.000 0.000) 3.287 1.786 ( 3.287 0.000 0.000) 3.287 1.867 ( -0.257 0.000 0.000) 0.257 1.867 ( 0.257 0.000 0.000) 0.257 1.887 ( -2.582 0.000 0.000) 2.582 1.887 ( 2.582 0.000 0.000) 2.582 2.003 ( -1.896 0.000 0.000) 1.896 2.003 ( 1.896 0.000 0.000) 1.896 2.028 ( -0.100 0.000 0.000) 0.100 2.028 ( 0.100 0.000 0.000) 0.100 2.091 ( -1.456 0.000 0.000) 1.456 2.091 ( 1.456 0.000 0.000) 1.456 2.137 ( -2.069 0.000 0.000) 2.069 2.137 ( 2.069 0.000 0.000) 2.069 2.149 ( -0.119 0.000 0.000) 0.119 2.149 ( 0.119 0.000 0.000) 0.119 2.205 ( -0.787 0.000 0.000) 0.787 2.205 ( 0.787 0.000 0.000) 0.787 2.345 ( -0.426 0.000 0.000) 0.426 2.345 ( 0.426 0.000 0.000) 0.426 2.401 ( -1.764 0.000 0.000) 1.764 2.401 ( 1.764 0.000 0.000) 1.764 2.436 ( -1.682 0.000 0.000) 1.682 2.436 ( 1.682 0.000 0.000) 1.682 2.438 ( -3.013 0.000 0.000) 3.013 2.438 ( 3.013 0.000 0.000) 3.013 2.496 ( -0.013 0.000 0.000) 0.013 2.496 ( 0.013 0.000 0.000) 0.013 2.516 ( -0.310 0.000 0.000) 0.310 2.516 ( 0.310 0.000 0.000) 0.310 2.614 ( -3.104 0.000 0.000) 3.104 2.614 ( 3.104 0.000 0.000) 3.104 2.686 ( -1.138 0.000 0.000) 1.138 2.686 ( 1.138 0.000 0.000) 1.138 2.786 ( -0.813 0.000 0.000) 0.813 2.786 ( 0.813 0.000 0.000) 0.813 2.803 ( -0.244 0.000 0.000) 0.244 2.803 ( 0.244 0.000 0.000) 0.244 2.935 ( -0.565 0.000 0.000) 0.565 2.935 ( 0.565 0.000 0.000) 0.565 3.039 ( -3.911 0.000 0.000) 3.911 3.039 ( 3.911 0.000 0.000) 3.911 3.092 ( -0.154 0.000 0.000) 0.154 3.092 ( 0.154 0.000 0.000) 0.154 5.392 ( -0.571 0.000 0.000) 0.571 5.392 ( 0.571 0.000 0.000) 0.571 5.398 ( -0.526 0.000 0.000) 0.526 5.398 ( 0.526 0.000 0.000) 0.526 6.132 ( -0.251 0.000 0.000) 0.251 6.132 ( 0.251 0.000 0.000) 0.251 6.390 ( -2.969 0.000 0.000) 2.969 6.390 ( 2.969 0.000 0.000) 2.969 6.654 ( -0.060 0.000 0.000) 0.060 6.654 ( 0.060 0.000 0.000) 0.060 6.797 ( -0.011 0.000 0.000) 0.011 6.797 ( 0.011 0.000 0.000) 0.011 6.822 ( -2.397 0.000 0.000) 2.397 6.822 ( 2.397 0.000 0.000) 2.397 6.978 ( -0.102 0.000 0.000) 0.102 6.978 ( 0.102 0.000 0.000) 0.102 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 11.802 0.000) 11.802 0.237 ( 0.000 12.286 0.000) 12.286 0.508 ( 0.000 21.122 0.000) 21.122 0.586 ( 0.000 0.858 0.000) 0.858 0.660 ( 0.000 3.849 0.000) 3.849 0.699 ( 0.000 -2.206 0.000) 2.206 0.733 ( 0.000 0.386 0.000) 0.386 0.770 ( 0.000 -2.004 0.000) 2.004 0.784 ( 0.000 1.800 0.000) 1.800 0.790 ( 0.000 0.934 0.000) 0.934 0.874 ( 0.000 -5.458 0.000) 5.458 0.888 ( 0.000 1.656 0.000) 1.656 0.893 ( 0.000 2.266 0.000) 2.266 0.915 ( 0.000 -1.938 0.000) 1.938 0.964 ( 0.000 3.715 0.000) 3.715 0.971 ( 0.000 3.010 0.000) 3.010 1.000 ( 0.000 2.681 0.000) 2.681 1.091 ( 0.000 -0.212 0.000) 0.212 1.111 ( 0.000 -1.630 0.000) 1.630 1.135 ( 0.000 -3.102 0.000) 3.102 1.162 ( 0.000 1.976 0.000) 1.976 1.176 ( 0.000 -0.262 0.000) 0.262 1.176 ( 0.000 2.062 0.000) 2.062 1.213 ( 0.000 1.829 0.000) 1.829 1.221 ( 0.000 -1.465 0.000) 1.465 1.249 ( 0.000 1.997 0.000) 1.997 1.265 ( 0.000 -1.932 0.000) 1.932 1.275 ( 0.000 2.680 0.000) 2.680 1.292 ( 0.000 2.219 0.000) 2.219 1.311 ( 0.000 -2.306 0.000) 2.306 1.314 ( 0.000 5.272 0.000) 5.272 1.357 ( 0.000 2.355 0.000) 2.355 1.396 ( 0.000 -0.131 0.000) 0.131 1.398 ( 0.000 0.615 0.000) 0.615 1.404 ( 0.000 -0.150 0.000) 0.150 1.406 ( 0.000 3.844 0.000) 3.844 1.454 ( 0.000 -0.350 0.000) 0.350 1.469 ( 0.000 1.516 0.000) 1.516 1.494 ( 0.000 0.561 0.000) 0.561 1.537 ( 0.000 -1.407 0.000) 1.407 1.594 ( 0.000 2.243 0.000) 2.243 1.599 ( 0.000 1.681 0.000) 1.681 1.637 ( 0.000 -1.408 0.000) 1.408 1.662 ( 0.000 -1.856 0.000) 1.856 1.707 ( 0.000 -0.446 0.000) 0.446 1.719 ( 0.000 -1.069 0.000) 1.069 1.720 ( 0.000 -4.975 0.000) 4.975 1.769 ( 0.000 2.516 0.000) 2.516 1.774 ( 0.000 1.446 0.000) 1.446 1.820 ( 0.000 -3.956 0.000) 3.956 1.850 ( 0.000 -1.884 0.000) 1.884 1.864 ( 0.000 -3.620 0.000) 3.620 1.900 ( 0.000 -1.091 0.000) 1.091 1.926 ( 0.000 -0.688 0.000) 0.688 1.936 ( 0.000 0.766 0.000) 0.766 1.943 ( 0.000 -1.437 0.000) 1.437 1.970 ( 0.000 2.296 0.000) 2.296 1.989 ( 0.000 0.393 0.000) 0.393 2.068 ( 0.000 -0.453 0.000) 0.453 2.080 ( 0.000 3.356 0.000) 3.356 2.158 ( 0.000 0.477 0.000) 0.477 2.163 ( 0.000 -6.050 0.000) 6.050 2.189 ( 0.000 0.322 0.000) 0.322 2.226 ( 0.000 -0.281 0.000) 0.281 2.258 ( 0.000 0.542 0.000) 0.542 2.260 ( 0.000 -0.053 0.000) 0.053 2.293 ( 0.000 -0.094 0.000) 0.094 2.353 ( 0.000 -1.460 0.000) 1.460 2.369 ( 0.000 -5.468 0.000) 5.468 2.402 ( 0.000 1.167 0.000) 1.167 2.420 ( 0.000 0.959 0.000) 0.959 2.433 ( 0.000 2.011 0.000) 2.011 2.452 ( 0.000 -0.656 0.000) 0.656 2.454 ( 0.000 -0.562 0.000) 0.562 2.464 ( 0.000 0.836 0.000) 0.836 2.478 ( 0.000 2.222 0.000) 2.222 2.573 ( 0.000 2.931 0.000) 2.931 2.581 ( 0.000 0.140 0.000) 0.140 2.583 ( 0.000 -0.299 0.000) 0.299 2.593 ( 0.000 2.728 0.000) 2.728 2.701 ( 0.000 0.373 0.000) 0.373 2.720 ( 0.000 -0.822 0.000) 0.822 2.728 ( 0.000 -2.614 0.000) 2.614 2.756 ( 0.000 0.141 0.000) 0.141 2.795 ( 0.000 -1.712 0.000) 1.712 2.815 ( 0.000 1.924 0.000) 1.924 2.835 ( 0.000 -2.044 0.000) 2.044 2.887 ( 0.000 1.119 0.000) 1.119 2.932 ( 0.000 -0.244 0.000) 0.244 3.057 ( 0.000 -3.708 0.000) 3.708 3.103 ( 0.000 -2.724 0.000) 2.724 3.204 ( 0.000 -4.370 0.000) 4.370 5.385 ( 0.000 1.106 0.000) 1.106 5.386 ( 0.000 1.013 0.000) 1.013 5.412 ( 0.000 0.380 0.000) 0.380 5.418 ( 0.000 0.181 0.000) 0.181 6.172 ( 0.000 0.537 0.000) 0.537 6.173 ( 0.000 0.738 0.000) 0.738 6.249 ( 0.000 -1.376 0.000) 1.376 6.276 ( 0.000 -1.889 0.000) 1.889 6.636 ( 0.000 0.110 0.000) 0.110 6.653 ( 0.000 0.376 0.000) 0.376 6.656 ( 0.000 -0.407 0.000) 0.407 6.763 ( 0.000 -2.897 0.000) 2.897 6.947 ( 0.000 2.855 0.000) 2.855 6.987 ( 0.000 1.232 0.000) 1.232 7.007 ( 0.000 2.548 0.000) 2.548 7.156 ( 0.000 -1.250 0.000) 1.250 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 8.551 7.540 0.000) 11.400 0.343 ( 8.036 8.831 0.000) 11.940 0.573 ( 4.633 5.584 0.000) 7.256 0.614 ( 3.347 2.613 0.000) 4.246 0.680 ( -2.454 0.781 0.000) 2.575 0.680 ( 5.241 10.825 0.000) 12.027 0.710 ( -0.163 -0.194 0.000) 0.254 0.768 ( -1.181 0.753 0.000) 1.400 0.814 ( 2.334 -0.325 0.000) 2.356 0.841 ( 6.728 -2.484 0.000) 7.172 0.890 ( 0.434 0.113 0.000) 0.448 0.903 ( 2.107 -4.259 0.000) 4.752 0.942 ( 2.030 1.883 0.000) 2.769 0.948 ( 2.445 1.657 0.000) 2.953 0.949 ( 2.470 2.145 0.000) 3.271 1.005 ( -2.985 1.314 0.000) 3.261 1.014 ( 2.314 1.743 0.000) 2.897 1.055 ( -1.803 -2.120 0.000) 2.783 1.081 ( -1.783 -0.544 0.000) 1.864 1.102 ( -3.547 -2.461 0.000) 4.317 1.163 ( 0.287 0.001 0.000) 0.287 1.166 ( 0.692 2.261 0.000) 2.365 1.174 ( -1.885 1.999 0.000) 2.747 1.199 ( -0.962 0.148 0.000) 0.974 1.220 ( -0.136 -1.086 0.000) 1.094 1.229 ( -1.597 1.992 0.000) 2.553 1.267 ( -2.586 1.746 0.000) 3.120 1.284 ( 1.555 -1.994 0.000) 2.528 1.293 ( 0.598 0.934 0.000) 1.109 1.302 ( 0.974 1.512 0.000) 1.799 1.343 ( 1.744 3.962 0.000) 4.329 1.369 ( 1.003 1.925 0.000) 2.171 1.383 ( -0.121 2.204 0.000) 2.207 1.396 ( -0.396 0.412 0.000) 0.572 1.410 ( -0.385 -0.120 0.000) 0.403 1.435 ( 2.496 1.401 0.000) 2.862 1.455 ( -0.295 1.135 0.000) 1.173 1.476 ( 1.315 1.167 0.000) 1.758 1.503 ( 0.567 -1.548 0.000) 1.648 1.537 ( -0.677 -1.886 0.000) 2.004 1.581 ( -1.111 1.865 0.000) 2.171 1.604 ( 0.635 2.369 0.000) 2.452 1.610 ( -3.737 -1.579 0.000) 4.057 1.656 ( 1.561 -0.026 0.000) 1.562 1.668 ( -2.306 -0.457 0.000) 2.351 1.704 ( -1.356 -3.554 0.000) 3.804 1.726 ( -3.815 -0.838 0.000) 3.906 1.773 ( -0.622 2.359 0.000) 2.440 1.788 ( 2.051 2.057 0.000) 2.905 1.802 ( 2.933 -2.011 0.000) 3.556 1.860 ( -3.594 -2.481 0.000) 4.367 1.871 ( 0.257 -1.293 0.000) 1.319 1.907 ( 0.567 0.122 0.000) 0.580 1.929 ( 1.244 -2.341 0.000) 2.651 1.932 ( 1.071 -1.466 0.000) 1.815 1.956 ( -0.124 0.271 0.000) 0.299 1.973 ( 0.883 0.866 0.000) 1.237 2.014 ( 2.296 1.393 0.000) 2.685 2.041 ( -1.093 0.502 0.000) 1.203 2.124 ( 1.353 1.418 0.000) 1.960 2.148 ( -1.108 1.298 0.000) 1.707 2.155 ( -0.590 -5.847 0.000) 5.877 2.168 ( -1.851 0.577 0.000) 1.939 2.230 ( -1.721 0.328 0.000) 1.752 2.237 ( 0.916 -0.035 0.000) 0.917 2.257 ( -1.113 0.052 0.000) 1.114 2.307 ( 1.534 -1.053 0.000) 1.860 2.324 ( -1.653 -2.153 0.000) 2.714 2.343 ( -0.003 -0.344 0.000) 0.344 2.398 ( -0.682 0.152 0.000) 0.699 2.433 ( -1.465 -0.880 0.000) 1.709 2.438 ( 1.144 -0.087 0.000) 1.148 2.459 ( 0.735 1.195 0.000) 1.403 2.470 ( 1.251 -0.733 0.000) 1.450 2.473 ( 0.296 1.545 0.000) 1.573 2.496 ( 0.824 -0.884 0.000) 1.209 2.552 ( -1.461 0.475 0.000) 1.536 2.559 ( -1.075 3.295 0.000) 3.466 2.570 ( -2.348 2.449 0.000) 3.393 2.613 ( 2.664 -2.110 0.000) 3.399 2.704 ( -2.191 0.316 0.000) 2.214 2.722 ( -0.663 -2.119 0.000) 2.221 2.725 ( 1.953 1.698 0.000) 2.588 2.759 ( 0.028 0.673 0.000) 0.674 2.772 ( 0.543 -1.334 0.000) 1.440 2.810 ( -0.550 1.179 0.000) 1.301 2.873 ( 1.667 -2.594 0.000) 3.083 2.897 ( 0.733 -2.117 0.000) 2.240 2.941 ( 1.008 -0.064 0.000) 1.010 3.052 ( -3.461 -3.221 0.000) 4.728 3.057 ( 0.091 -3.698 0.000) 3.699 3.187 ( -1.683 -2.331 0.000) 2.875 5.388 ( 0.203 1.041 0.000) 1.060 5.388 ( 0.295 1.045 0.000) 1.086 5.412 ( 0.033 0.401 0.000) 0.403 5.415 ( -0.254 0.280 0.000) 0.377 6.160 ( -0.991 0.761 0.000) 1.250 6.164 ( -0.732 0.729 0.000) 1.033 6.268 ( 1.717 -1.955 0.000) 2.602 6.340 ( 3.328 -7.370 0.000) 8.086 6.643 ( 0.646 0.066 0.000) 0.649 6.654 ( 0.051 0.378 0.000) 0.382 6.671 ( 1.510 -1.090 0.000) 1.862 6.762 ( -0.202 -2.908 0.000) 2.915 6.938 ( -0.880 3.111 0.000) 3.233 6.989 ( 0.119 1.267 0.000) 1.272 6.996 ( -1.847 3.164 0.000) 3.664 7.043 ( -6.068 5.981 0.000) 8.520 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 6.153 5.513 0.000) 8.262 0.492 ( 8.310 2.632 0.000) 8.717 0.636 ( 2.917 0.228 0.000) 2.926 0.642 ( -0.596 2.498 0.000) 2.569 0.682 ( 4.125 -0.250 0.000) 4.133 0.734 ( -1.033 -0.421 0.000) 1.115 0.746 ( 2.380 1.140 0.000) 2.640 0.853 ( 4.510 7.345 0.000) 8.619 0.867 ( 2.316 -0.058 0.000) 2.316 0.879 ( -1.549 -2.410 0.000) 2.865 0.899 ( -2.085 -0.257 0.000) 2.101 0.909 ( 1.867 2.794 0.000) 3.360 0.963 ( -4.090 -1.005 0.000) 4.212 0.987 ( 1.467 -1.088 0.000) 1.827 0.987 ( 1.384 1.787 0.000) 2.261 1.005 ( 0.005 -2.834 0.000) 2.834 1.030 ( 2.714 -0.095 0.000) 2.715 1.034 ( 6.609 -1.340 0.000) 6.743 1.073 ( 1.705 1.637 0.000) 2.364 1.077 ( 0.789 1.767 0.000) 1.936 1.140 ( -1.653 2.004 0.000) 2.598 1.163 ( -1.365 -2.373 0.000) 2.738 1.166 ( -2.206 2.283 0.000) 3.175 1.200 ( 2.050 -0.225 0.000) 2.062 1.204 ( -1.348 1.133 0.000) 1.761 1.215 ( -0.624 0.299 0.000) 0.692 1.219 ( -0.523 -2.676 0.000) 2.726 1.302 ( 0.024 1.111 0.000) 1.112 1.303 ( 0.296 -0.425 0.000) 0.518 1.327 ( 2.127 1.556 0.000) 2.635 1.362 ( -0.914 3.664 0.000) 3.776 1.384 ( 0.209 1.026 0.000) 1.047 1.389 ( 0.130 2.225 0.000) 2.229 1.394 ( 0.578 -1.046 0.000) 1.195 1.417 ( 2.719 2.450 0.000) 3.660 1.427 ( -3.503 -0.918 0.000) 3.621 1.459 ( -0.120 -1.109 0.000) 1.116 1.497 ( -0.682 2.900 0.000) 2.979 1.509 ( 0.570 -0.873 0.000) 1.043 1.522 ( -0.443 -1.799 0.000) 1.853 1.566 ( -0.103 1.745 0.000) 1.748 1.571 ( -1.179 2.465 0.000) 2.732 1.597 ( -1.864 1.228 0.000) 2.232 1.598 ( -3.701 -0.213 0.000) 3.707 1.666 ( -0.220 0.717 0.000) 0.750 1.668 ( -2.179 1.113 0.000) 2.447 1.715 ( 2.450 1.962 0.000) 3.139 1.756 ( -3.136 0.248 0.000) 3.145 1.782 ( -0.376 2.236 0.000) 2.267 1.822 ( 0.318 0.016 0.000) 0.319 1.832 ( 0.317 -2.222 0.000) 2.244 1.864 ( -0.864 0.456 0.000) 0.977 1.907 ( -0.073 2.421 0.000) 2.422 1.949 ( -1.250 -1.977 0.000) 2.339 1.967 ( 1.803 -2.140 0.000) 2.799 1.968 ( 1.556 1.347 0.000) 2.058 2.004 ( 1.873 2.105 0.000) 2.818 2.012 ( 3.237 -1.189 0.000) 3.449 2.074 ( -0.465 -0.525 0.000) 0.701 2.100 ( -2.429 -0.721 0.000) 2.533 2.126 ( -2.039 -0.097 0.000) 2.042 2.137 ( 1.100 0.746 0.000) 1.329 2.166 ( 0.739 -0.880 0.000) 1.149 2.196 ( -2.322 1.082 0.000) 2.562 2.227 ( -1.372 2.341 0.000) 2.714 2.228 ( -1.487 -0.280 0.000) 1.513 2.334 ( 0.464 -1.744 0.000) 1.805 2.342 ( 2.099 -3.683 0.000) 4.239 2.361 ( 2.004 -0.006 0.000) 2.004 2.397 ( -1.937 -0.280 0.000) 1.957 2.399 ( 1.294 1.167 0.000) 1.742 2.438 ( -1.117 -2.680 0.000) 2.904 2.446 ( -1.777 2.210 0.000) 2.836 2.472 ( -0.911 1.607 0.000) 1.847 2.490 ( 0.594 -0.300 0.000) 0.666 2.500 ( -0.220 -1.514 0.000) 1.530 2.533 ( -0.788 1.620 0.000) 1.801 2.541 ( -0.586 3.248 0.000) 3.301 2.559 ( 1.802 -0.291 0.000) 1.826 2.646 ( -0.903 -2.377 0.000) 2.543 2.669 ( 0.219 -0.972 0.000) 0.996 2.716 ( 0.269 -3.659 0.000) 3.669 2.719 ( -1.668 0.493 0.000) 1.739 2.770 ( -0.880 -3.141 0.000) 3.262 2.803 ( 1.980 1.806 0.000) 2.680 2.808 ( 1.276 2.910 0.000) 3.177 2.890 ( 0.631 -3.621 0.000) 3.676 2.906 ( 0.169 -3.229 0.000) 3.233 2.960 ( 0.761 -1.083 0.000) 1.323 3.000 ( -2.126 -4.542 0.000) 5.015 3.068 ( 1.301 -2.590 0.000) 2.898 3.148 ( -2.409 -1.149 0.000) 2.669 5.392 ( 0.330 0.966 0.000) 1.020 5.396 ( 0.510 0.885 0.000) 1.021 5.409 ( -0.418 0.513 0.000) 0.662 5.412 ( -0.162 0.498 0.000) 0.524 6.144 ( -0.561 0.994 0.000) 1.141 6.150 ( -0.733 0.847 0.000) 1.120 6.303 ( 1.965 -3.143 0.000) 3.707 6.362 ( -0.538 -6.553 0.000) 6.575 6.653 ( 0.344 0.115 0.000) 0.363 6.655 ( 0.086 0.352 0.000) 0.362 6.705 ( 1.946 -2.286 0.000) 3.002 6.754 ( -0.635 -2.943 0.000) 3.011 6.920 ( -0.895 3.939 0.000) 4.040 6.935 ( -2.555 6.494 0.000) 6.978 6.991 ( 0.176 1.314 0.000) 1.326 7.004 ( -0.613 2.214 0.000) 2.297 ======================= Grid point 10 (8/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -1.557 1.356 0.000) 2.065 0.555 ( 1.557 1.356 0.000) 2.065 0.676 ( -0.744 -0.676 0.000) 1.005 0.676 ( 0.744 -0.676 0.000) 1.005 0.727 ( -4.867 3.272 0.000) 5.865 0.727 ( 4.867 3.272 0.000) 5.865 0.797 ( -5.337 0.612 0.000) 5.372 0.797 ( 5.337 0.612 0.000) 5.372 0.834 ( -5.689 1.291 0.000) 5.834 0.834 ( 5.689 1.291 0.000) 5.834 0.917 ( -0.643 -0.722 0.000) 0.967 0.917 ( 0.643 -0.722 0.000) 0.967 0.969 ( -0.089 0.489 0.000) 0.497 0.969 ( 0.089 0.489 0.000) 0.497 1.034 ( -2.131 -1.270 0.000) 2.481 1.034 ( 2.131 -1.270 0.000) 2.481 1.070 ( -0.988 -0.797 0.000) 1.270 1.070 ( 0.988 -0.797 0.000) 1.270 1.105 ( -1.281 2.501 0.000) 2.811 1.105 ( 1.281 2.501 0.000) 2.811 1.135 ( -0.606 0.455 0.000) 0.758 1.135 ( 0.606 0.455 0.000) 0.758 1.173 ( -0.930 -0.054 0.000) 0.931 1.173 ( 0.930 -0.054 0.000) 0.931 1.233 ( -0.358 -2.465 0.000) 2.491 1.233 ( 0.358 -2.465 0.000) 2.491 1.251 ( -8.110 0.077 0.000) 8.110 1.251 ( 8.110 0.077 0.000) 8.110 1.308 ( -0.047 1.113 0.000) 1.114 1.308 ( 0.047 1.113 0.000) 1.114 1.363 ( -2.254 -0.615 0.000) 2.336 1.363 ( 2.254 -0.615 0.000) 2.336 1.390 ( -1.569 -1.352 0.000) 2.072 1.390 ( 1.569 -1.352 0.000) 2.072 1.433 ( -2.600 3.137 0.000) 4.075 1.433 ( 2.600 3.137 0.000) 4.075 1.467 ( -2.013 3.380 0.000) 3.934 1.467 ( 2.013 3.380 0.000) 3.934 1.530 ( -1.644 0.761 0.000) 1.812 1.530 ( 1.644 0.761 0.000) 1.812 1.542 ( -2.872 0.623 0.000) 2.939 1.542 ( 2.872 0.623 0.000) 2.939 1.567 ( -0.469 1.692 0.000) 1.756 1.567 ( 0.469 1.692 0.000) 1.756 1.655 ( -0.783 1.655 0.000) 1.830 1.655 ( 0.783 1.655 0.000) 1.830 1.757 ( -0.989 3.375 0.000) 3.517 1.757 ( 0.989 3.375 0.000) 3.517 1.784 ( -2.678 -0.078 0.000) 2.679 1.784 ( 2.678 -0.078 0.000) 2.679 1.844 ( -1.161 -0.862 0.000) 1.446 1.844 ( 1.161 -0.862 0.000) 1.446 1.921 ( -1.305 1.098 0.000) 1.706 1.921 ( 1.305 1.098 0.000) 1.706 1.990 ( -0.244 0.172 0.000) 0.299 1.990 ( 0.244 0.172 0.000) 0.299 2.049 ( -1.202 2.061 0.000) 2.386 2.049 ( 1.202 2.061 0.000) 2.386 2.057 ( -0.864 -2.929 0.000) 3.053 2.057 ( 0.864 -2.929 0.000) 3.053 2.125 ( -2.575 -0.687 0.000) 2.665 2.125 ( 2.575 -0.687 0.000) 2.665 2.173 ( -0.088 0.312 0.000) 0.324 2.173 ( 0.088 0.312 0.000) 0.324 2.213 ( -0.063 1.622 0.000) 1.623 2.213 ( 0.063 1.622 0.000) 1.623 2.342 ( -1.054 -0.382 0.000) 1.121 2.342 ( 1.054 -0.382 0.000) 1.121 2.402 ( -0.192 -1.958 0.000) 1.967 2.402 ( 0.192 -1.958 0.000) 1.967 2.408 ( -0.602 0.122 0.000) 0.614 2.408 ( 0.602 0.122 0.000) 0.614 2.438 ( -2.357 0.870 0.000) 2.512 2.438 ( 2.357 0.870 0.000) 2.512 2.496 ( -0.211 -1.055 0.000) 1.076 2.496 ( 0.211 -1.055 0.000) 1.076 2.534 ( -0.380 2.194 0.000) 2.227 2.534 ( 0.380 2.194 0.000) 2.227 2.604 ( -2.724 -0.974 0.000) 2.893 2.604 ( 2.724 -0.974 0.000) 2.893 2.689 ( -1.379 -0.167 0.000) 1.389 2.689 ( 1.379 -0.167 0.000) 1.389 2.738 ( -1.848 -5.413 0.000) 5.720 2.738 ( 1.848 -5.413 0.000) 5.720 2.825 ( -0.085 2.649 0.000) 2.650 2.825 ( 0.085 2.649 0.000) 2.650 2.902 ( -0.569 -3.593 0.000) 3.638 2.902 ( 0.569 -3.593 0.000) 3.638 2.973 ( -0.893 -3.564 0.000) 3.675 2.973 ( 0.893 -3.564 0.000) 3.675 3.103 ( -2.283 -1.053 0.000) 2.514 3.103 ( 2.283 -1.053 0.000) 2.514 5.400 ( -0.436 0.762 0.000) 0.878 5.400 ( 0.436 0.762 0.000) 0.878 5.406 ( -0.402 0.681 0.000) 0.791 5.406 ( 0.402 0.681 0.000) 0.791 6.141 ( -0.185 1.000 0.000) 1.017 6.141 ( 0.185 1.000 0.000) 1.017 6.338 ( -1.725 -4.626 0.000) 4.937 6.338 ( 1.725 -4.626 0.000) 4.937 6.656 ( -0.005 0.255 0.000) 0.255 6.656 ( 0.005 0.255 0.000) 0.255 6.736 ( -1.333 -2.857 0.000) 3.152 6.736 ( 1.333 -2.857 0.000) 3.152 6.912 ( -0.172 5.194 0.000) 5.197 6.912 ( 0.172 5.194 0.000) 5.197 6.996 ( -0.312 1.519 0.000) 1.550 6.996 ( 0.312 1.519 0.000) 1.550 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.000 10.712 0.000) 10.712 0.465 ( 0.000 11.414 0.000) 11.414 0.599 ( 0.000 0.405 0.000) 0.405 0.603 ( 0.000 -0.201 0.000) 0.201 0.620 ( 0.000 -6.763 0.000) 6.763 0.662 ( 0.000 -8.664 0.000) 8.664 0.736 ( 0.000 0.466 0.000) 0.466 0.770 ( 0.000 -3.597 0.000) 3.597 0.809 ( 0.000 0.603 0.000) 0.603 0.809 ( 0.000 0.449 0.000) 0.449 0.902 ( 0.000 1.480 0.000) 1.480 0.909 ( 0.000 0.391 0.000) 0.391 0.957 ( 0.000 4.185 0.000) 4.185 0.964 ( 0.000 12.517 0.000) 12.517 1.010 ( 0.000 0.330 0.000) 0.330 1.022 ( 0.000 1.821 0.000) 1.821 1.061 ( 0.000 2.212 0.000) 2.212 1.064 ( 0.000 -3.814 0.000) 3.814 1.080 ( 0.000 -1.232 0.000) 1.232 1.094 ( 0.000 0.201 0.000) 0.201 1.169 ( 0.000 0.048 0.000) 0.048 1.188 ( 0.000 -1.794 0.000) 1.794 1.210 ( 0.000 2.694 0.000) 2.694 1.223 ( 0.000 -0.042 0.000) 0.042 1.231 ( 0.000 -1.150 0.000) 1.150 1.252 ( 0.000 7.797 0.000) 7.797 1.260 ( 0.000 -2.430 0.000) 2.430 1.307 ( 0.000 2.873 0.000) 2.873 1.318 ( 0.000 1.749 0.000) 1.749 1.360 ( 0.000 2.848 0.000) 2.848 1.378 ( 0.000 0.175 0.000) 0.175 1.385 ( 0.000 -1.372 0.000) 1.372 1.389 ( 0.000 0.668 0.000) 0.668 1.395 ( 0.000 -0.111 0.000) 0.111 1.413 ( 0.000 1.001 0.000) 1.001 1.468 ( 0.000 1.684 0.000) 1.684 1.494 ( 0.000 -4.760 0.000) 4.760 1.495 ( 0.000 0.019 0.000) 0.019 1.496 ( 0.000 -0.147 0.000) 0.147 1.534 ( 0.000 -8.632 0.000) 8.632 1.554 ( 0.000 10.468 0.000) 10.468 1.625 ( 0.000 -0.103 0.000) 0.103 1.630 ( 0.000 0.419 0.000) 0.419 1.646 ( 0.000 2.077 0.000) 2.077 1.665 ( 0.000 1.280 0.000) 1.280 1.711 ( 0.000 0.372 0.000) 0.372 1.714 ( 0.000 0.094 0.000) 0.094 1.730 ( 0.000 -5.849 0.000) 5.849 1.773 ( 0.000 -3.594 0.000) 3.594 1.776 ( 0.000 -1.756 0.000) 1.756 1.780 ( 0.000 -0.041 0.000) 0.041 1.808 ( 0.000 -2.276 0.000) 2.276 1.901 ( 0.000 1.162 0.000) 1.162 1.912 ( 0.000 -1.180 0.000) 1.180 1.919 ( 0.000 -1.733 0.000) 1.733 1.921 ( 0.000 -0.504 0.000) 0.504 2.009 ( 0.000 1.696 0.000) 1.696 2.015 ( 0.000 2.373 0.000) 2.373 2.047 ( 0.000 -1.861 0.000) 1.861 2.066 ( 0.000 -3.278 0.000) 3.278 2.149 ( 0.000 3.187 0.000) 3.187 2.206 ( 0.000 -2.108 0.000) 2.108 2.212 ( 0.000 1.793 0.000) 1.793 2.214 ( 0.000 4.720 0.000) 4.720 2.258 ( 0.000 -0.268 0.000) 0.268 2.265 ( 0.000 -4.405 0.000) 4.405 2.269 ( 0.000 0.441 0.000) 0.441 2.286 ( 0.000 -0.814 0.000) 0.814 2.337 ( 0.000 0.715 0.000) 0.715 2.389 ( 0.000 -2.629 0.000) 2.629 2.431 ( 0.000 -0.167 0.000) 0.167 2.434 ( 0.000 -0.574 0.000) 0.574 2.437 ( 0.000 -0.687 0.000) 0.687 2.437 ( 0.000 -0.855 0.000) 0.855 2.528 ( 0.000 3.129 0.000) 3.129 2.546 ( 0.000 4.641 0.000) 4.641 2.567 ( 0.000 -1.295 0.000) 1.295 2.576 ( 0.000 0.734 0.000) 0.734 2.602 ( 0.000 -0.733 0.000) 0.733 2.624 ( 0.000 -1.343 0.000) 1.343 2.689 ( 0.000 0.847 0.000) 0.847 2.717 ( 0.000 1.531 0.000) 1.531 2.733 ( 0.000 2.699 0.000) 2.699 2.739 ( 0.000 -2.286 0.000) 2.286 2.756 ( 0.000 -2.133 0.000) 2.133 2.791 ( 0.000 -2.642 0.000) 2.642 2.874 ( 0.000 3.203 0.000) 3.203 2.903 ( 0.000 0.134 0.000) 0.134 2.928 ( 0.000 0.564 0.000) 0.564 2.975 ( 0.000 -4.093 0.000) 4.093 3.062 ( 0.000 -0.525 0.000) 0.525 3.107 ( 0.000 -4.781 0.000) 4.781 5.407 ( 0.000 0.910 0.000) 0.910 5.407 ( 0.000 1.003 0.000) 1.003 5.416 ( 0.000 -0.068 0.000) 0.068 5.418 ( 0.000 -0.213 0.000) 0.213 6.189 ( 0.000 1.208 0.000) 1.208 6.196 ( 0.000 1.621 0.000) 1.621 6.217 ( 0.000 -1.712 0.000) 1.712 6.234 ( 0.000 -2.289 0.000) 2.289 6.640 ( 0.000 0.280 0.000) 0.280 6.647 ( 0.000 -0.452 0.000) 0.452 6.670 ( 0.000 1.411 0.000) 1.411 6.708 ( 0.000 -2.594 0.000) 2.594 6.994 ( 0.000 1.703 0.000) 1.703 7.006 ( 0.000 0.408 0.000) 0.408 7.065 ( 0.000 3.208 0.000) 3.208 7.121 ( 0.000 -2.461 0.000) 2.461 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 4.210 9.029 0.000) 9.962 0.517 ( 4.063 8.650 0.000) 9.557 0.600 ( 0.891 -0.340 0.000) 0.954 0.627 ( 2.821 0.972 0.000) 2.983 0.640 ( 1.718 -5.657 0.000) 5.912 0.722 ( -0.960 1.262 0.000) 1.586 0.723 ( 5.028 -7.784 0.000) 9.267 0.753 ( -1.327 -1.988 0.000) 2.390 0.818 ( 1.781 0.647 0.000) 1.895 0.836 ( 2.196 -1.632 0.000) 2.736 0.906 ( 1.244 3.662 0.000) 3.868 0.925 ( 2.284 1.888 0.000) 2.963 0.975 ( 1.228 2.597 0.000) 2.872 0.993 ( 2.127 3.357 0.000) 3.974 1.008 ( -0.258 2.208 0.000) 2.223 1.020 ( -3.900 -0.086 0.000) 3.901 1.029 ( 0.352 -0.183 0.000) 0.397 1.038 ( -1.842 -3.561 0.000) 4.009 1.076 ( -1.415 2.801 0.000) 3.138 1.082 ( -0.641 2.225 0.000) 2.315 1.151 ( -0.993 -0.618 0.000) 1.170 1.161 ( -2.490 -2.251 0.000) 3.357 1.217 ( -0.449 0.507 0.000) 0.677 1.227 ( 1.194 2.653 0.000) 2.909 1.237 ( 0.505 -1.500 0.000) 1.583 1.261 ( -1.655 -0.659 0.000) 1.782 1.282 ( -1.515 2.779 0.000) 3.165 1.283 ( 1.541 6.623 0.000) 6.800 1.323 ( 0.837 0.640 0.000) 1.054 1.356 ( 0.374 2.630 0.000) 2.656 1.369 ( -0.649 -0.362 0.000) 0.744 1.384 ( -0.016 -1.391 0.000) 1.391 1.384 ( 0.148 0.338 0.000) 0.369 1.403 ( 1.025 -0.515 0.000) 1.147 1.419 ( 0.336 1.282 0.000) 1.326 1.472 ( 0.484 1.094 0.000) 1.196 1.484 ( -0.643 0.221 0.000) 0.680 1.488 ( -1.074 0.207 0.000) 1.094 1.499 ( -0.006 -1.846 0.000) 1.846 1.562 ( 2.481 -9.545 0.000) 9.862 1.563 ( -1.653 7.050 0.000) 7.241 1.606 ( 1.420 3.049 0.000) 3.364 1.627 ( -0.690 1.406 0.000) 1.566 1.645 ( -4.602 -0.966 0.000) 4.702 1.669 ( 2.419 4.072 0.000) 4.736 1.693 ( -1.784 -2.143 0.000) 2.789 1.696 ( 2.656 2.148 0.000) 3.416 1.742 ( 0.851 -5.083 0.000) 5.154 1.781 ( 1.081 -1.783 0.000) 2.085 1.813 ( 2.872 -4.743 0.000) 5.545 1.820 ( 2.575 2.658 0.000) 3.701 1.845 ( 0.101 1.198 0.000) 1.202 1.878 ( -0.838 -2.374 0.000) 2.518 1.911 ( -0.146 -3.943 0.000) 3.946 1.913 ( 1.068 1.045 0.000) 1.494 1.923 ( 0.481 -0.134 0.000) 0.499 2.005 ( -0.921 2.419 0.000) 2.589 2.041 ( 3.086 1.989 0.000) 3.672 2.062 ( -0.417 -3.350 0.000) 3.376 2.074 ( 1.872 -0.064 0.000) 1.873 2.151 ( 0.163 1.661 0.000) 1.669 2.186 ( -1.483 -0.395 0.000) 1.534 2.195 ( -1.995 3.686 0.000) 4.191 2.234 ( 1.663 0.156 0.000) 1.671 2.240 ( -2.618 -0.383 0.000) 2.646 2.249 ( -0.618 0.807 0.000) 1.016 2.261 ( -0.441 -2.986 0.000) 3.019 2.288 ( 0.462 -1.238 0.000) 1.322 2.343 ( 0.584 1.227 0.000) 1.359 2.400 ( 0.670 -1.612 0.000) 1.746 2.419 ( -1.061 -0.699 0.000) 1.271 2.428 ( -0.420 0.642 0.000) 0.767 2.448 ( 0.756 -2.776 0.000) 2.878 2.449 ( 0.894 -1.238 0.000) 1.527 2.520 ( -0.270 2.156 0.000) 2.173 2.548 ( -0.131 2.353 0.000) 2.357 2.550 ( -0.780 1.560 0.000) 1.744 2.570 ( 0.138 0.832 0.000) 0.844 2.609 ( -0.016 -0.355 0.000) 0.355 2.610 ( -1.557 0.964 0.000) 1.832 2.677 ( -2.572 -0.307 0.000) 2.590 2.699 ( -0.053 -1.424 0.000) 1.425 2.705 ( -2.973 -1.236 0.000) 3.220 2.743 ( -0.613 -2.748 0.000) 2.816 2.789 ( 3.683 2.687 0.000) 4.559 2.833 ( 1.845 -1.617 0.000) 2.454 2.855 ( -1.374 2.355 0.000) 2.726 2.882 ( -1.737 -0.586 0.000) 1.833 2.931 ( 0.487 -0.017 0.000) 0.487 2.974 ( 0.195 -4.168 0.000) 4.172 3.025 ( -2.821 1.419 0.000) 3.158 3.101 ( -0.900 -5.394 0.000) 5.469 5.409 ( 0.157 0.899 0.000) 0.912 5.409 ( 0.193 0.905 0.000) 0.926 5.418 ( 0.103 -0.016 0.000) 0.104 5.418 ( -0.027 -0.090 0.000) 0.094 6.183 ( -0.446 1.704 0.000) 1.761 6.190 ( -0.478 2.002 0.000) 2.058 6.224 ( 0.551 -2.405 0.000) 2.467 6.243 ( 0.676 -3.620 0.000) 3.683 6.647 ( 0.658 0.316 0.000) 0.730 6.656 ( 0.852 -0.604 0.000) 1.045 6.670 ( 0.015 1.375 0.000) 1.375 6.707 ( -0.112 -2.526 0.000) 2.529 6.990 ( -0.345 1.976 0.000) 2.006 7.007 ( 0.031 0.258 0.000) 0.260 7.051 ( -1.365 2.656 0.000) 2.986 7.085 ( -3.050 -0.496 0.000) 3.090 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 3.442 5.153 0.000) 6.197 0.575 ( 2.221 4.070 0.000) 4.637 0.627 ( 1.458 -1.479 0.000) 2.077 0.657 ( 0.123 -2.446 0.000) 2.449 0.706 ( 4.861 3.233 0.000) 5.838 0.729 ( 1.065 0.947 0.000) 1.426 0.755 ( 2.943 -0.798 0.000) 3.049 0.797 ( 2.547 -5.365 0.000) 5.939 0.871 ( 2.591 0.377 0.000) 2.618 0.879 ( 2.633 -0.603 0.000) 2.701 0.932 ( -3.856 1.116 0.000) 4.014 0.942 ( -1.771 -0.725 0.000) 1.914 0.962 ( -3.162 -1.093 0.000) 3.345 0.967 ( -1.709 -1.135 0.000) 2.051 0.986 ( 2.396 1.367 0.000) 2.758 1.011 ( -0.628 2.792 0.000) 2.862 1.044 ( 2.410 1.228 0.000) 2.705 1.056 ( 3.527 1.461 0.000) 3.818 1.067 ( 2.743 -1.137 0.000) 2.969 1.096 ( 0.987 0.542 0.000) 1.126 1.116 ( -1.299 -0.592 0.000) 1.428 1.142 ( 0.294 -1.901 0.000) 1.924 1.201 ( -2.912 0.647 0.000) 2.983 1.209 ( 0.305 1.828 0.000) 1.853 1.213 ( -2.970 -0.333 0.000) 2.989 1.239 ( -0.526 -0.189 0.000) 0.559 1.284 ( 1.007 5.769 0.000) 5.857 1.294 ( 0.623 2.440 0.000) 2.519 1.331 ( -1.039 1.784 0.000) 2.064 1.356 ( -0.373 -1.464 0.000) 1.511 1.363 ( 0.391 -1.956 0.000) 1.995 1.380 ( -0.503 -3.598 0.000) 3.633 1.388 ( -1.471 0.667 0.000) 1.615 1.412 ( 0.694 -1.478 0.000) 1.633 1.417 ( -6.527 2.084 0.000) 6.851 1.451 ( -3.893 -0.847 0.000) 3.984 1.476 ( 4.741 5.775 0.000) 7.472 1.491 ( 2.264 0.927 0.000) 2.447 1.502 ( 0.880 -0.558 0.000) 1.042 1.555 ( -0.043 2.071 0.000) 2.071 1.570 ( -2.068 -0.083 0.000) 2.069 1.605 ( 2.070 -4.396 0.000) 4.859 1.615 ( 0.609 2.422 0.000) 2.497 1.658 ( 1.785 0.375 0.000) 1.824 1.669 ( -0.528 2.620 0.000) 2.672 1.713 ( 0.919 5.514 0.000) 5.590 1.735 ( -2.111 -2.046 0.000) 2.940 1.750 ( 3.506 2.456 0.000) 4.281 1.790 ( -0.748 -2.127 0.000) 2.255 1.815 ( 0.319 1.378 0.000) 1.414 1.830 ( -0.671 0.560 0.000) 0.874 1.850 ( 0.310 -4.182 0.000) 4.194 1.907 ( 1.262 -1.096 0.000) 1.671 1.928 ( 0.735 0.208 0.000) 0.764 1.934 ( 2.031 -2.950 0.000) 3.581 1.952 ( 1.642 -1.927 0.000) 2.532 1.997 ( 1.028 3.075 0.000) 3.242 2.057 ( 0.299 -2.437 0.000) 2.455 2.088 ( 0.376 2.562 0.000) 2.590 2.101 ( 1.090 3.583 0.000) 3.746 2.153 ( -0.635 0.824 0.000) 1.040 2.157 ( -1.118 0.951 0.000) 1.468 2.161 ( -0.230 0.452 0.000) 0.507 2.179 ( -3.542 -2.031 0.000) 4.083 2.246 ( -0.528 0.300 0.000) 0.608 2.246 ( -0.028 2.435 0.000) 2.435 2.274 ( 1.955 -2.720 0.000) 3.350 2.303 ( 0.719 -2.037 0.000) 2.160 2.371 ( 3.206 1.198 0.000) 3.422 2.396 ( -1.004 -1.109 0.000) 1.496 2.415 ( -0.952 1.982 0.000) 2.198 2.417 ( 1.227 0.702 0.000) 1.414 2.457 ( -0.077 -2.060 0.000) 2.062 2.469 ( 1.399 -3.179 0.000) 3.473 2.519 ( -0.979 3.599 0.000) 3.730 2.539 ( 0.011 1.851 0.000) 1.851 2.554 ( -0.376 1.532 0.000) 1.577 2.568 ( -1.680 4.327 0.000) 4.642 2.578 ( 0.421 -1.361 0.000) 1.425 2.601 ( -0.645 1.618 0.000) 1.742 2.624 ( -2.993 -1.825 0.000) 3.505 2.663 ( -3.338 -6.335 0.000) 7.161 2.664 ( -1.341 -2.717 0.000) 3.030 2.693 ( -3.661 -4.555 0.000) 5.843 2.843 ( -0.260 0.246 0.000) 0.358 2.846 ( -0.161 0.443 0.000) 0.472 2.848 ( 2.044 0.853 0.000) 2.215 2.862 ( -0.170 -1.121 0.000) 1.134 2.942 ( 0.690 0.494 0.000) 0.848 2.983 ( -1.570 3.326 0.000) 3.679 2.999 ( 2.414 -4.183 0.000) 4.829 3.078 ( -1.464 -5.276 0.000) 5.475 5.412 ( 0.163 0.830 0.000) 0.846 5.413 ( 0.244 0.652 0.000) 0.696 5.417 ( -0.087 0.210 0.000) 0.227 5.419 ( 0.003 0.093 0.000) 0.093 6.176 ( -0.248 2.391 0.000) 2.404 6.181 ( -0.450 2.527 0.000) 2.567 6.235 ( 0.613 -3.593 0.000) 3.645 6.250 ( 0.021 -4.765 0.000) 4.765 6.659 ( 0.568 0.527 0.000) 0.775 6.669 ( -0.057 1.221 0.000) 1.223 6.675 ( 1.076 -1.123 0.000) 1.555 6.703 ( -0.386 -2.280 0.000) 2.312 6.985 ( -0.093 2.492 0.000) 2.494 7.008 ( 0.192 0.069 0.000) 0.204 7.018 ( -1.969 2.564 0.000) 3.232 7.037 ( -1.726 0.613 0.000) 1.832 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.099 2.840 0.000) 2.842 0.598 ( 0.099 2.840 0.000) 2.842 0.649 ( -0.943 -2.171 0.000) 2.367 0.649 ( 0.943 -2.172 0.000) 2.367 0.771 ( -0.653 1.829 0.000) 1.942 0.771 ( 0.653 1.829 0.000) 1.942 0.802 ( -0.788 -0.969 0.000) 1.249 0.802 ( 0.788 -0.969 0.000) 1.249 0.876 ( -2.400 2.581 0.000) 3.525 0.876 ( 2.400 2.581 0.000) 3.525 0.907 ( -1.790 -0.347 0.000) 1.824 0.907 ( 1.790 -0.347 0.000) 1.824 0.955 ( -3.861 -0.665 0.000) 3.918 0.955 ( 3.861 -0.665 0.000) 3.918 0.984 ( -2.458 -2.838 0.000) 3.755 0.984 ( 2.458 -2.838 0.000) 3.755 1.087 ( -1.649 1.124 0.000) 1.995 1.087 ( 1.649 1.124 0.000) 1.995 1.101 ( -0.153 -0.153 0.000) 0.216 1.101 ( 0.153 -0.153 0.000) 0.216 1.163 ( -2.978 -0.455 0.000) 3.012 1.163 ( 2.978 -0.455 0.000) 3.012 1.166 ( -0.773 -0.699 0.000) 1.042 1.166 ( 0.773 -0.699 0.000) 1.042 1.254 ( -3.608 3.713 0.000) 5.177 1.254 ( 3.608 3.713 0.000) 5.177 1.271 ( -6.652 2.043 0.000) 6.959 1.271 ( 6.652 2.043 0.000) 6.959 1.325 ( -2.257 -0.243 0.000) 2.270 1.325 ( 2.257 -0.243 0.000) 2.270 1.355 ( -1.143 1.351 0.000) 1.769 1.355 ( 1.143 1.351 0.000) 1.769 1.361 ( -1.453 -2.220 0.000) 2.654 1.361 ( 1.453 -2.220 0.000) 2.654 1.411 ( -0.549 -3.901 0.000) 3.940 1.411 ( 0.549 -3.901 0.000) 3.940 1.524 ( -2.394 1.784 0.000) 2.985 1.524 ( 2.394 1.784 0.000) 2.985 1.535 ( -2.201 0.214 0.000) 2.212 1.535 ( 2.201 0.214 0.000) 2.212 1.588 ( -4.826 4.627 0.000) 6.686 1.588 ( 4.826 4.627 0.000) 6.685 1.642 ( -2.060 1.198 0.000) 2.383 1.642 ( 2.060 1.198 0.000) 2.383 1.694 ( -2.564 3.295 0.000) 4.175 1.694 ( 2.564 3.295 0.000) 4.175 1.750 ( -2.892 -2.195 0.000) 3.631 1.750 ( 2.892 -2.195 0.000) 3.631 1.809 ( -2.036 1.280 0.000) 2.405 1.809 ( 2.036 1.280 0.000) 2.405 1.836 ( -1.206 -0.721 0.000) 1.405 1.836 ( 1.206 -0.721 0.000) 1.405 1.921 ( -0.807 0.400 0.000) 0.901 1.921 ( 0.807 0.400 0.000) 0.901 1.962 ( -0.694 -3.785 0.000) 3.848 1.962 ( 0.694 -3.785 0.000) 3.848 2.048 ( -3.371 2.530 0.000) 4.214 2.048 ( 3.371 2.530 0.000) 4.214 2.091 ( -3.090 -0.921 0.000) 3.224 2.091 ( 3.090 -0.921 0.000) 3.224 2.133 ( -0.892 3.225 0.000) 3.346 2.133 ( 0.892 3.225 0.000) 3.346 2.167 ( -0.034 -0.543 0.000) 0.544 2.167 ( 0.034 -0.543 0.000) 0.544 2.242 ( -0.197 1.595 0.000) 1.607 2.242 ( 0.197 1.595 0.000) 1.607 2.304 ( -0.920 -3.900 0.000) 4.007 2.304 ( 0.920 -3.900 0.000) 4.007 2.394 ( -0.975 2.514 0.000) 2.696 2.394 ( 0.975 2.514 0.000) 2.696 2.444 ( -1.532 -1.498 0.000) 2.143 2.444 ( 1.532 -1.498 0.000) 2.143 2.456 ( -4.840 3.951 0.000) 6.248 2.456 ( 4.840 3.951 0.000) 6.248 2.500 ( -2.294 2.174 0.000) 3.160 2.500 ( 2.294 2.174 0.000) 3.160 2.569 ( -1.955 0.716 0.000) 2.082 2.569 ( 1.955 0.716 0.000) 2.082 2.583 ( -1.251 -1.029 0.000) 1.620 2.583 ( 1.251 -1.029 0.000) 1.620 2.605 ( -2.023 -5.288 0.000) 5.661 2.605 ( 2.023 -5.288 0.000) 5.661 2.655 ( -0.456 -4.643 0.000) 4.666 2.655 ( 0.456 -4.643 0.000) 4.666 2.840 ( -0.192 0.033 0.000) 0.195 2.840 ( 0.192 0.033 0.000) 0.195 2.864 ( -0.047 -1.088 0.000) 1.089 2.864 ( 0.047 -1.088 0.000) 1.089 2.961 ( -1.102 3.037 0.000) 3.231 2.961 ( 1.102 3.037 0.000) 3.231 3.045 ( -2.169 -4.509 0.000) 5.003 3.045 ( 2.169 -4.509 0.000) 5.003 5.415 ( -0.139 0.585 0.000) 0.601 5.415 ( 0.139 0.585 0.000) 0.601 5.417 ( -0.150 0.318 0.000) 0.352 5.417 ( 0.150 0.318 0.000) 0.352 6.175 ( -0.142 2.702 0.000) 2.706 6.175 ( 0.142 2.702 0.000) 2.706 6.245 ( -0.477 -4.535 0.000) 4.560 6.245 ( 0.477 -4.535 0.000) 4.560 6.667 ( -0.257 0.906 0.000) 0.941 6.667 ( 0.257 0.906 0.000) 0.941 6.692 ( -0.781 -1.792 0.000) 1.954 6.692 ( 0.781 -1.792 0.000) 1.954 6.991 ( -0.835 2.831 0.000) 2.952 6.991 ( 0.835 2.831 0.000) 2.952 7.016 ( -0.707 0.156 0.000) 0.724 7.016 ( 0.707 0.156 0.000) 0.724 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 0.000 11.122) 11.122 0.236 ( 0.000 0.000 12.501) 12.501 0.402 ( 0.000 0.000 20.306) 20.306 0.532 ( 0.000 0.000 -4.576) 4.576 0.617 ( 0.000 0.000 1.811) 1.811 0.670 ( 0.000 0.000 -9.019) 9.019 0.719 ( 0.000 0.000 -0.729) 0.729 0.728 ( 0.000 0.000 0.583) 0.583 0.757 ( 0.000 0.000 -0.155) 0.155 0.784 ( 0.000 0.000 -4.833) 4.833 0.822 ( 0.000 0.000 -1.473) 1.473 0.880 ( 0.000 0.000 3.427) 3.427 0.937 ( 0.000 0.000 0.156) 0.156 0.950 ( 0.000 0.000 0.753) 0.753 0.951 ( 0.000 0.000 0.617) 0.617 0.992 ( 0.000 0.000 0.798) 0.798 1.037 ( 0.000 0.000 5.798) 5.798 1.093 ( 0.000 0.000 -0.718) 0.718 1.117 ( 0.000 0.000 -6.418) 6.418 1.123 ( 0.000 0.000 1.237) 1.237 1.135 ( 0.000 0.000 -1.689) 1.689 1.136 ( 0.000 0.000 1.336) 1.336 1.190 ( 0.000 0.000 -0.968) 0.968 1.213 ( 0.000 0.000 2.968) 2.968 1.232 ( 0.000 0.000 0.143) 0.143 1.239 ( 0.000 0.000 2.095) 2.095 1.252 ( 0.000 0.000 -4.689) 4.689 1.263 ( 0.000 0.000 -0.735) 0.735 1.283 ( 0.000 0.000 -0.969) 0.969 1.285 ( 0.000 0.000 4.216) 4.216 1.285 ( 0.000 0.000 0.662) 0.662 1.318 ( 0.000 0.000 -2.310) 2.310 1.331 ( 0.000 0.000 -2.349) 2.349 1.367 ( 0.000 0.000 -1.808) 1.808 1.369 ( 0.000 0.000 -0.134) 0.134 1.407 ( 0.000 0.000 0.754) 0.754 1.458 ( 0.000 0.000 -0.053) 0.053 1.477 ( 0.000 0.000 -0.884) 0.884 1.547 ( 0.000 0.000 0.158) 0.158 1.578 ( 0.000 0.000 0.331) 0.331 1.580 ( 0.000 0.000 -0.755) 0.755 1.628 ( 0.000 0.000 -3.494) 3.494 1.636 ( 0.000 0.000 -2.278) 2.278 1.658 ( 0.000 0.000 -1.518) 1.518 1.733 ( 0.000 0.000 -0.367) 0.367 1.757 ( 0.000 0.000 0.911) 0.911 1.760 ( 0.000 0.000 0.321) 0.321 1.770 ( 0.000 0.000 2.136) 2.136 1.781 ( 0.000 0.000 1.126) 1.126 1.810 ( 0.000 0.000 -2.062) 2.062 1.864 ( 0.000 0.000 1.519) 1.519 1.898 ( 0.000 0.000 -0.033) 0.033 1.920 ( 0.000 0.000 0.869) 0.869 1.925 ( 0.000 0.000 -1.111) 1.111 1.944 ( 0.000 0.000 -0.973) 0.973 1.946 ( 0.000 0.000 0.424) 0.424 1.952 ( 0.000 0.000 -0.436) 0.436 1.980 ( 0.000 0.000 1.716) 1.716 2.050 ( 0.000 0.000 -0.511) 0.511 2.087 ( 0.000 0.000 -1.007) 1.007 2.193 ( 0.000 0.000 2.036) 2.036 2.233 ( 0.000 0.000 0.555) 0.555 2.251 ( 0.000 0.000 -0.222) 0.222 2.252 ( 0.000 0.000 -0.584) 0.584 2.260 ( 0.000 0.000 -0.059) 0.059 2.311 ( 0.000 0.000 -2.103) 2.103 2.313 ( 0.000 0.000 1.456) 1.456 2.345 ( 0.000 0.000 -0.115) 0.115 2.345 ( 0.000 0.000 -0.007) 0.007 2.368 ( 0.000 0.000 -0.185) 0.185 2.377 ( 0.000 0.000 -0.333) 0.333 2.420 ( 0.000 0.000 -2.204) 2.204 2.455 ( 0.000 0.000 0.884) 0.884 2.494 ( 0.000 0.000 1.196) 1.196 2.497 ( 0.000 0.000 1.260) 1.260 2.535 ( 0.000 0.000 3.008) 3.008 2.548 ( 0.000 0.000 -0.856) 0.856 2.569 ( 0.000 0.000 2.635) 2.635 2.606 ( 0.000 0.000 1.945) 1.945 2.609 ( 0.000 0.000 2.076) 2.076 2.677 ( 0.000 0.000 -1.030) 1.030 2.709 ( 0.000 0.000 -2.211) 2.211 2.740 ( 0.000 0.000 -1.069) 1.069 2.754 ( 0.000 0.000 -1.197) 1.197 2.797 ( 0.000 0.000 -0.090) 0.090 2.813 ( 0.000 0.000 -0.127) 0.127 2.862 ( 0.000 0.000 0.366) 0.366 2.902 ( 0.000 0.000 -1.360) 1.360 2.935 ( 0.000 0.000 0.342) 0.342 2.948 ( 0.000 0.000 -0.158) 0.158 3.099 ( 0.000 0.000 0.380) 0.380 3.126 ( 0.000 0.000 -0.748) 0.748 5.372 ( 0.000 0.000 -0.001) 0.001 5.375 ( 0.000 0.000 -0.082) 0.082 5.410 ( 0.000 0.000 0.213) 0.213 5.415 ( 0.000 0.000 -0.025) 0.025 6.166 ( 0.000 0.000 0.020) 0.020 6.167 ( 0.000 0.000 -0.004) 0.004 6.276 ( 0.000 0.000 0.433) 0.433 6.293 ( 0.000 0.000 -0.302) 0.302 6.639 ( 0.000 0.000 0.402) 0.402 6.657 ( 0.000 0.000 -0.336) 0.336 6.800 ( 0.000 0.000 0.047) 0.047 6.801 ( 0.000 0.000 -0.014) 0.014 6.920 ( 0.000 0.000 0.931) 0.931 6.965 ( 0.000 0.000 -0.963) 0.963 6.974 ( 0.000 0.000 0.049) 0.049 6.978 ( 0.000 0.000 -0.162) 0.162 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 7.379 0.000 7.591) 10.587 0.321 ( 8.616 0.000 7.980) 11.744 0.555 ( 2.250 0.000 -3.719) 4.346 0.572 ( 13.908 0.000 12.181) 18.488 0.639 ( 2.085 0.000 1.399) 2.511 0.666 ( 1.223 0.000 -4.640) 4.799 0.678 ( -2.573 0.000 1.280) 2.874 0.746 ( -0.192 0.000 -0.892) 0.912 0.793 ( 1.939 0.000 -5.414) 5.751 0.808 ( 4.304 0.000 -1.041) 4.428 0.836 ( 1.504 0.000 -0.558) 1.604 0.924 ( 4.667 0.000 2.217) 5.167 0.943 ( 0.870 0.000 1.609) 1.829 0.979 ( 1.841 0.000 1.230) 2.214 0.982 ( 2.259 0.000 -0.769) 2.387 1.025 ( -2.489 0.000 2.595) 3.596 1.033 ( 1.784 0.000 0.175) 1.792 1.081 ( 2.180 0.000 2.168) 3.075 1.094 ( -2.686 0.000 1.552) 3.102 1.115 ( -0.829 0.000 -4.543) 4.618 1.119 ( -2.984 0.000 0.746) 3.076 1.159 ( 1.289 0.000 -1.884) 2.283 1.175 ( -2.179 0.000 1.413) 2.597 1.197 ( 1.056 0.000 -0.263) 1.088 1.215 ( 0.251 0.000 2.744) 2.756 1.233 ( -2.411 0.000 -0.828) 2.550 1.238 ( -1.313 0.000 -3.326) 3.576 1.270 ( -0.497 0.000 1.816) 1.883 1.280 ( 1.600 0.000 0.284) 1.625 1.293 ( 1.020 0.000 0.472) 1.124 1.311 ( 1.529 0.000 -1.553) 2.179 1.320 ( 0.019 0.000 -2.533) 2.533 1.342 ( 1.406 0.000 -0.625) 1.538 1.356 ( -0.263 0.000 -3.576) 3.586 1.378 ( 1.195 0.000 -1.619) 2.012 1.406 ( -0.396 0.000 1.073) 1.143 1.441 ( -1.329 0.000 -0.631) 1.471 1.457 ( -0.854 0.000 -0.697) 1.102 1.545 ( -0.296 0.000 0.246) 0.385 1.571 ( -0.824 0.000 -1.319) 1.555 1.571 ( -0.722 0.000 0.665) 0.982 1.607 ( -1.625 0.000 -0.939) 1.877 1.625 ( -0.783 0.000 -2.066) 2.209 1.656 ( -0.316 0.000 -1.942) 1.968 1.662 ( -4.313 0.000 2.399) 4.936 1.712 ( -4.218 0.000 -1.414) 4.449 1.741 ( -2.731 0.000 1.741) 3.238 1.762 ( -1.902 0.000 1.246) 2.274 1.796 ( 0.540 0.000 3.202) 3.247 1.828 ( 2.810 0.000 -0.210) 2.818 1.885 ( -0.243 0.000 -0.262) 0.357 1.894 ( -0.416 0.000 -0.010) 0.416 1.908 ( -0.995 0.000 -0.532) 1.128 1.911 ( -2.310 0.000 1.254) 2.628 1.954 ( 2.483 0.000 -0.283) 2.499 1.956 ( 2.305 0.000 -0.032) 2.306 1.958 ( 1.258 0.000 -0.033) 1.259 2.014 ( 1.292 0.000 -0.455) 1.370 2.053 ( -1.580 0.000 -0.112) 1.584 2.086 ( 1.738 0.000 -0.726) 1.883 2.164 ( -2.544 0.000 1.054) 2.754 2.209 ( -2.489 0.000 0.704) 2.586 2.221 ( -2.342 0.000 0.165) 2.348 2.226 ( -1.101 0.000 2.999) 3.195 2.229 ( -2.704 0.000 0.149) 2.709 2.293 ( -1.951 0.000 2.705) 3.335 2.323 ( 2.018 0.000 0.228) 2.031 2.340 ( 0.372 0.000 -0.476) 0.604 2.367 ( -0.193 0.000 -2.111) 2.120 2.398 ( 2.918 0.000 0.833) 3.035 2.403 ( -0.631 0.000 -1.912) 2.014 2.433 ( 3.227 0.000 -0.733) 3.309 2.443 ( -0.828 0.000 -0.036) 0.828 2.465 ( -0.907 0.000 -1.248) 1.543 2.493 ( -0.257 0.000 1.158) 1.186 2.517 ( -2.568 0.000 2.809) 3.806 2.537 ( -1.035 0.000 -0.718) 1.259 2.549 ( -1.062 0.000 3.372) 3.535 2.570 ( -0.712 0.000 2.110) 2.227 2.634 ( 2.975 0.000 0.930) 3.117 2.680 ( -2.389 0.000 -2.497) 3.456 2.691 ( 1.204 0.000 -0.586) 1.339 2.732 ( -0.394 0.000 -0.291) 0.490 2.750 ( 0.453 0.000 0.269) 0.526 2.798 ( -0.204 0.000 0.033) 0.206 2.808 ( 0.919 0.000 0.512) 1.052 2.904 ( 3.317 0.000 -0.065) 3.318 2.934 ( -0.168 0.000 0.346) 0.385 2.947 ( -0.067 0.000 -0.219) 0.229 3.041 ( 4.455 0.000 -7.537) 8.755 3.097 ( -0.184 0.000 0.259) 0.318 3.117 ( -0.898 0.000 -0.560) 1.058 5.375 ( 0.226 0.000 -0.042) 0.230 5.378 ( 0.360 0.000 -0.048) 0.363 5.409 ( -0.138 0.000 0.149) 0.203 5.413 ( -0.206 0.000 0.052) 0.212 6.154 ( -1.084 0.000 0.098) 1.089 6.159 ( -0.727 0.000 -0.060) 0.730 6.291 ( 1.916 0.000 0.381) 1.953 6.357 ( 3.153 0.000 -5.158) 6.046 6.649 ( 0.837 0.000 0.487) 0.968 6.668 ( 1.114 0.000 -0.195) 1.131 6.799 ( -0.068 0.000 0.026) 0.073 6.800 ( -0.115 0.000 -0.007) 0.115 6.872 ( -5.759 0.000 4.869) 7.541 6.903 ( -1.679 0.000 0.482) 1.747 6.974 ( 0.062 0.000 0.048) 0.079 6.978 ( -0.004 0.000 -0.135) 0.135 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 7.523 0.000 3.518) 8.305 0.508 ( 10.638 0.000 3.857) 11.315 0.591 ( 0.347 0.000 -2.383) 2.408 0.639 ( -0.150 0.000 0.769) 0.783 0.696 ( 4.201 0.000 -3.713) 5.606 0.699 ( 2.258 0.000 0.228) 2.269 0.722 ( -0.092 0.000 -0.269) 0.284 0.822 ( 2.155 0.000 4.662) 5.136 0.853 ( 3.335 0.000 -3.400) 4.763 0.868 ( 2.837 0.000 -0.443) 2.871 0.877 ( 4.049 0.000 0.625) 4.097 0.947 ( -0.021 0.000 3.054) 3.054 0.951 ( -1.260 0.000 1.204) 1.743 0.961 ( -3.038 0.000 -0.830) 3.149 1.003 ( -1.177 0.000 -0.324) 1.221 1.031 ( -3.118 0.000 1.609) 3.508 1.047 ( 1.527 0.000 1.171) 1.924 1.054 ( -1.739 0.000 -0.241) 1.755 1.076 ( 6.443 0.000 1.859) 6.706 1.123 ( 2.957 0.000 3.140) 4.313 1.143 ( 1.462 0.000 -0.927) 1.731 1.159 ( -0.215 0.000 1.407) 1.423 1.164 ( 1.174 0.000 0.279) 1.207 1.192 ( -1.352 0.000 0.906) 1.628 1.209 ( -0.969 0.000 -0.315) 1.019 1.227 ( 0.913 0.000 -2.338) 2.510 1.228 ( 1.017 0.000 0.130) 1.025 1.283 ( 2.471 0.000 -0.636) 2.551 1.288 ( -0.963 0.000 -1.035) 1.414 1.311 ( 0.964 0.000 0.315) 1.014 1.325 ( 0.569 0.000 -0.851) 1.024 1.339 ( 1.423 0.000 -2.844) 3.180 1.345 ( -0.804 0.000 -0.839) 1.162 1.391 ( 2.904 0.000 0.064) 2.904 1.406 ( 1.609 0.000 -1.180) 1.995 1.406 ( -0.297 0.000 -1.277) 1.311 1.428 ( -0.225 0.000 -0.925) 0.952 1.459 ( -0.132 0.000 -2.110) 2.114 1.523 ( -3.839 0.000 -1.092) 3.992 1.537 ( -0.420 0.000 0.545) 0.688 1.551 ( -1.392 0.000 0.781) 1.596 1.558 ( -2.524 0.000 -3.884) 4.632 1.594 ( -4.573 0.000 3.940) 6.037 1.611 ( -0.840 0.000 -1.208) 1.472 1.642 ( -1.533 0.000 -1.645) 2.249 1.645 ( -1.949 0.000 0.334) 1.977 1.690 ( -1.531 0.000 1.537) 2.169 1.727 ( -1.658 0.000 -0.052) 1.659 1.800 ( -1.936 0.000 -0.013) 1.936 1.805 ( -1.027 0.000 -0.092) 1.031 1.854 ( -1.301 0.000 0.947) 1.609 1.882 ( -0.848 0.000 0.237) 0.880 1.887 ( -0.925 0.000 0.302) 0.973 1.925 ( -0.872 0.000 0.987) 1.317 1.982 ( 0.536 0.000 1.172) 1.289 1.994 ( 2.239 0.000 -0.272) 2.255 2.002 ( 2.174 0.000 -0.239) 2.187 2.023 ( 2.950 0.000 1.034) 3.126 2.073 ( 1.742 0.000 -1.882) 2.564 2.110 ( 1.175 0.000 -0.411) 1.245 2.133 ( -0.480 0.000 0.532) 0.717 2.176 ( -2.298 0.000 0.219) 2.308 2.176 ( -0.930 0.000 -0.652) 1.136 2.177 ( -2.378 0.000 0.219) 2.388 2.190 ( -2.694 0.000 3.469) 4.393 2.242 ( -3.652 0.000 1.390) 3.907 2.356 ( -0.230 0.000 0.049) 0.235 2.364 ( 2.092 0.000 0.035) 2.092 2.374 ( 2.812 0.000 -0.409) 2.841 2.394 ( -0.854 0.000 0.258) 0.892 2.420 ( -0.932 0.000 0.213) 0.956 2.430 ( 0.242 0.000 0.915) 0.947 2.454 ( -1.232 0.000 -1.750) 2.140 2.469 ( -0.138 0.000 -0.820) 0.832 2.490 ( 0.249 0.000 0.838) 0.874 2.500 ( 1.213 0.000 0.571) 1.341 2.518 ( -0.520 0.000 -0.180) 0.551 2.530 ( -1.189 0.000 1.823) 2.176 2.580 ( 1.577 0.000 1.594) 2.242 2.643 ( -1.288 0.000 -1.771) 2.189 2.671 ( 0.214 0.000 -0.439) 0.489 2.690 ( -0.970 0.000 -1.544) 1.823 2.748 ( 2.394 0.000 0.639) 2.477 2.779 ( 1.968 0.000 0.666) 2.078 2.802 ( 0.572 0.000 0.322) 0.657 2.819 ( 0.028 0.000 0.968) 0.968 2.931 ( 0.011 0.000 0.263) 0.263 2.943 ( -0.369 0.000 -0.237) 0.438 2.957 ( 2.576 0.000 -0.950) 2.745 3.056 ( -1.599 0.000 -4.680) 4.945 3.093 ( -0.208 0.000 0.050) 0.214 3.100 ( -0.779 0.000 -0.217) 0.808 5.381 ( 0.424 0.000 -0.014) 0.425 5.387 ( 0.541 0.000 -0.135) 0.557 5.403 ( -0.412 0.000 0.200) 0.458 5.409 ( -0.289 0.000 0.118) 0.312 6.137 ( -0.592 0.000 0.178) 0.618 6.144 ( -0.779 0.000 0.013) 0.779 6.330 ( 2.052 0.000 -0.471) 2.106 6.381 ( -0.183 0.000 -4.183) 4.187 6.665 ( 0.842 0.000 1.092) 1.379 6.686 ( 0.344 0.000 1.150) 1.200 6.798 ( -0.095 0.000 -0.002) 0.095 6.798 ( -0.104 0.000 -0.002) 0.104 6.810 ( -0.941 0.000 2.834) 2.986 6.864 ( -2.327 0.000 -0.169) 2.333 6.976 ( 0.103 0.000 0.033) 0.108 6.978 ( -0.019 0.000 -0.074) 0.076 ======================= Grid point 38 (16/36) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -3.972 0.000 0.861) 4.064 0.554 ( 3.972 0.000 0.861) 4.064 0.666 ( -2.254 0.000 -2.046) 3.044 0.666 ( 2.254 0.000 -2.046) 3.044 0.694 ( -8.568 0.000 1.854) 8.766 0.694 ( 8.568 0.000 1.854) 8.766 0.817 ( -6.080 0.000 -0.580) 6.108 0.817 ( 6.080 0.000 -0.580) 6.108 0.818 ( -6.483 0.000 2.205) 6.848 0.818 ( 6.483 0.000 2.205) 6.848 0.913 ( -1.485 0.000 -0.624) 1.611 0.913 ( 1.485 0.000 -0.624) 1.611 0.955 ( -3.144 0.000 -0.603) 3.202 0.955 ( 3.144 0.000 -0.603) 3.202 1.027 ( -1.499 0.000 -0.936) 1.768 1.027 ( 1.499 0.000 -0.936) 1.768 1.048 ( -3.248 0.000 0.356) 3.267 1.048 ( 3.248 0.000 0.356) 3.267 1.141 ( -3.168 0.000 1.817) 3.652 1.141 ( 3.168 0.000 1.817) 3.652 1.162 ( -3.040 0.000 0.554) 3.090 1.162 ( 3.040 0.000 0.554) 3.090 1.171 ( -1.203 0.000 2.173) 2.483 1.171 ( 1.203 0.000 2.173) 2.483 1.257 ( -1.955 0.000 -1.404) 2.407 1.257 ( 1.955 0.000 -1.404) 2.407 1.264 ( -3.732 0.000 0.580) 3.776 1.264 ( 3.732 0.000 0.580) 3.776 1.327 ( -0.490 0.000 -0.009) 0.490 1.327 ( 0.490 0.000 -0.009) 0.490 1.333 ( -3.334 0.000 -0.210) 3.341 1.333 ( 3.334 0.000 -0.210) 3.341 1.367 ( -2.755 0.000 -2.167) 3.505 1.367 ( 2.755 0.000 -2.167) 3.505 1.397 ( -3.065 0.000 0.190) 3.071 1.397 ( 3.065 0.000 0.190) 3.071 1.424 ( -0.347 0.000 -0.821) 0.891 1.424 ( 0.347 0.000 -0.821) 0.891 1.505 ( -3.037 0.000 1.094) 3.228 1.505 ( 3.037 0.000 1.094) 3.228 1.533 ( -0.182 0.000 0.560) 0.589 1.533 ( 0.182 0.000 0.560) 0.589 1.604 ( -3.934 0.000 -3.261) 5.110 1.604 ( 3.934 0.000 -3.261) 5.110 1.608 ( -1.042 0.000 0.241) 1.070 1.608 ( 1.042 0.000 0.241) 1.070 1.698 ( -1.480 0.000 -0.585) 1.591 1.698 ( 1.480 0.000 -0.585) 1.591 1.784 ( -0.307 0.000 1.062) 1.106 1.784 ( 0.307 0.000 1.062) 1.106 1.869 ( -2.799 0.000 -1.493) 3.173 1.869 ( 2.799 0.000 -1.493) 3.173 1.875 ( -0.248 0.000 0.695) 0.738 1.875 ( 0.248 0.000 0.695) 0.738 2.022 ( -0.328 0.000 -0.480) 0.581 2.022 ( 0.328 0.000 -0.480) 0.581 2.026 ( -2.105 0.000 2.285) 3.107 2.026 ( 2.105 0.000 2.285) 3.107 2.118 ( -2.117 0.000 0.822) 2.271 2.118 ( 2.117 0.000 0.822) 2.271 2.151 ( -0.091 0.000 0.174) 0.196 2.151 ( 0.091 0.000 0.174) 0.196 2.152 ( -0.620 0.000 1.207) 1.357 2.152 ( 0.620 0.000 1.207) 1.357 2.171 ( -2.349 0.000 -1.912) 3.029 2.171 ( 2.349 0.000 -1.912) 3.029 2.366 ( -1.348 0.000 1.700) 2.169 2.366 ( 1.348 0.000 1.700) 2.169 2.400 ( -1.197 0.000 -0.070) 1.199 2.400 ( 1.197 0.000 -0.070) 1.199 2.428 ( -1.262 0.000 -0.867) 1.531 2.428 ( 1.262 0.000 -0.867) 1.531 2.439 ( -2.085 0.000 0.062) 2.086 2.439 ( 2.085 0.000 0.062) 2.086 2.508 ( -1.220 0.000 1.125) 1.660 2.508 ( 1.220 0.000 1.125) 1.660 2.517 ( -0.281 0.000 0.084) 0.293 2.517 ( 0.281 0.000 0.084) 0.293 2.616 ( -1.939 0.000 -0.321) 1.966 2.616 ( 1.939 0.000 -0.321) 1.966 2.672 ( -0.601 0.000 -0.797) 0.998 2.672 ( 0.601 0.000 -0.797) 0.998 2.791 ( -1.333 0.000 0.418) 1.397 2.791 ( 1.333 0.000 0.418) 1.397 2.812 ( -0.485 0.000 0.920) 1.040 2.812 ( 0.485 0.000 0.920) 1.040 2.935 ( -0.400 0.000 -0.000) 0.400 2.935 ( 0.400 0.000 -0.000) 0.400 3.009 ( -2.989 0.000 -2.720) 4.041 3.009 ( 2.989 0.000 -2.720) 4.041 3.091 ( -0.115 0.000 -0.059) 0.130 3.091 ( 0.115 0.000 -0.059) 0.130 5.389 ( -0.397 0.000 -0.133) 0.419 5.389 ( 0.397 0.000 -0.133) 0.419 5.402 ( -0.384 0.000 0.236) 0.451 5.402 ( 0.384 0.000 0.236) 0.451 6.134 ( -0.229 0.000 0.134) 0.265 6.134 ( 0.229 0.000 0.134) 0.265 6.363 ( -1.474 0.000 -2.024) 2.504 6.363 ( 1.474 0.000 -2.024) 2.504 6.680 ( -0.728 0.000 1.904) 2.038 6.680 ( 0.728 0.000 1.904) 2.038 6.797 ( -0.012 0.000 -0.007) 0.014 6.797 ( 0.012 0.000 -0.007) 0.014 6.823 ( -1.835 0.000 0.109) 1.838 6.823 ( 1.835 0.000 0.109) 1.838 6.977 ( -0.072 0.000 -0.011) 0.073 6.977 ( 0.072 0.000 -0.011) 0.073 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 0.000 8.126 8.124) 11.491 0.389 ( 0.000 8.001 10.182) 12.949 0.556 ( 0.000 8.446 5.172) 9.904 0.568 ( 0.000 2.228 -1.672) 2.785 0.663 ( 0.000 8.406 0.302) 8.412 0.694 ( 0.000 4.764 -1.941) 5.145 0.711 ( 0.000 -1.242 0.461) 1.325 0.754 ( 0.000 1.857 -1.230) 2.228 0.765 ( 0.000 0.776 -1.559) 1.742 0.810 ( 0.000 -0.520 -1.677) 1.756 0.836 ( 0.000 -3.557 4.012) 5.362 0.848 ( 0.000 5.822 -4.736) 7.506 0.905 ( 0.000 -4.802 2.750) 5.533 0.934 ( 0.000 -1.268 -0.248) 1.292 0.966 ( 0.000 2.063 -0.580) 2.143 1.015 ( 0.000 1.965 -1.174) 2.288 1.026 ( 0.000 -0.274 5.366) 5.372 1.086 ( 0.000 -0.107 -0.603) 0.612 1.098 ( 0.000 -1.018 0.212) 1.040 1.128 ( 0.000 0.354 -2.736) 2.759 1.167 ( 0.000 0.407 0.200) 0.454 1.182 ( 0.000 1.571 -0.097) 1.574 1.182 ( 0.000 3.129 1.147) 3.333 1.218 ( 0.000 -0.644 -1.225) 1.384 1.236 ( 0.000 1.559 1.645) 2.266 1.241 ( 0.000 -1.657 -0.900) 1.886 1.268 ( 0.000 1.319 -0.173) 1.331 1.280 ( 0.000 0.747 1.874) 2.017 1.285 ( 0.000 1.646 -0.535) 1.731 1.297 ( 0.000 4.307 -1.401) 4.529 1.307 ( 0.000 -0.039 -0.384) 0.386 1.340 ( 0.000 1.905 -1.620) 2.501 1.361 ( 0.000 3.821 -2.064) 4.343 1.374 ( 0.000 1.442 -0.717) 1.611 1.389 ( 0.000 0.645 -2.094) 2.191 1.404 ( 0.000 -0.075 0.733) 0.737 1.459 ( 0.000 -1.147 -0.746) 1.368 1.466 ( 0.000 0.948 -0.581) 1.112 1.541 ( 0.000 -1.215 0.628) 1.368 1.556 ( 0.000 -3.843 1.545) 4.142 1.589 ( 0.000 1.489 -1.210) 1.918 1.599 ( 0.000 1.213 0.162) 1.224 1.628 ( 0.000 -0.732 -0.289) 0.787 1.656 ( 0.000 -0.666 -0.737) 0.993 1.688 ( 0.000 -3.997 -0.951) 4.108 1.704 ( 0.000 -2.301 0.525) 2.360 1.749 ( 0.000 -2.753 1.026) 2.938 1.770 ( 0.000 -0.273 -0.684) 0.736 1.787 ( 0.000 0.086 0.674) 0.679 1.811 ( 0.000 -1.385 -0.657) 1.533 1.842 ( 0.000 0.226 2.097) 2.109 1.890 ( 0.000 -0.398 -0.005) 0.398 1.911 ( 0.000 -0.915 -0.492) 1.038 1.922 ( 0.000 -2.189 0.421) 2.229 1.944 ( 0.000 -1.349 0.068) 1.351 1.944 ( 0.000 -0.254 0.933) 0.967 1.971 ( 0.000 2.225 -0.635) 2.314 1.971 ( 0.000 0.020 -0.601) 0.602 2.078 ( 0.000 -1.016 0.693) 1.230 2.092 ( 0.000 3.345 0.567) 3.393 2.157 ( 0.000 -4.193 -1.101) 4.335 2.184 ( 0.000 -3.034 1.070) 3.217 2.210 ( 0.000 -1.253 3.163) 3.402 2.230 ( 0.000 -0.316 0.593) 0.672 2.256 ( 0.000 -0.630 0.358) 0.725 2.259 ( 0.000 -0.104 -0.175) 0.204 2.303 ( 0.000 -0.051 0.758) 0.760 2.337 ( 0.000 -1.944 -1.139) 2.253 2.366 ( 0.000 0.670 -1.487) 1.631 2.368 ( 0.000 -2.116 -0.576) 2.193 2.399 ( 0.000 1.592 -0.421) 1.646 2.429 ( 0.000 0.093 -1.604) 1.606 2.453 ( 0.000 -0.311 0.720) 0.784 2.461 ( 0.000 -1.830 0.729) 1.970 2.496 ( 0.000 0.161 0.144) 0.216 2.520 ( 0.000 2.419 0.139) 2.423 2.560 ( 0.000 1.227 3.322) 3.541 2.592 ( 0.000 1.135 2.395) 2.650 2.618 ( 0.000 1.028 2.436) 2.643 2.635 ( 0.000 1.678 2.138) 2.718 2.686 ( 0.000 0.267 -1.558) 1.581 2.705 ( 0.000 -0.362 -1.599) 1.640 2.724 ( 0.000 -2.408 -0.499) 2.459 2.738 ( 0.000 -0.569 -1.572) 1.671 2.802 ( 0.000 -0.937 0.550) 1.087 2.813 ( 0.000 1.778 -0.090) 1.780 2.842 ( 0.000 -1.278 0.838) 1.528 2.884 ( 0.000 0.723 -0.461) 0.858 2.939 ( 0.000 -0.083 0.802) 0.807 3.059 ( 0.000 -3.640 0.109) 3.641 3.080 ( 0.000 2.267 -7.910) 8.229 3.091 ( 0.000 -3.198 -1.107) 3.384 5.384 ( 0.000 1.109 -0.003) 1.109 5.386 ( 0.000 1.044 -0.053) 1.045 5.414 ( 0.000 0.334 0.155) 0.368 5.418 ( 0.000 0.192 -0.012) 0.193 6.172 ( 0.000 0.572 0.028) 0.573 6.173 ( 0.000 0.712 -0.006) 0.712 6.256 ( 0.000 -1.675 0.563) 1.767 6.274 ( 0.000 -1.859 -0.272) 1.879 6.637 ( 0.000 -0.077 0.365) 0.373 6.653 ( 0.000 -0.337 -0.269) 0.431 6.704 ( 0.000 -3.194 3.131) 4.473 6.760 ( 0.000 -3.092 -0.414) 3.119 6.946 ( 0.000 2.017 -0.071) 2.018 6.970 ( 0.000 1.208 -1.429) 1.871 7.019 ( 0.000 3.451 1.214) 3.659 7.099 ( 0.000 3.885 -3.476) 5.212 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.17 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 5.620 6.932 6.368) 10.963 0.446 ( 4.806 7.972 6.788) 11.521 0.584 ( 1.576 1.762 -0.890) 2.526 0.617 ( 4.598 1.172 2.569) 5.396 0.662 ( -0.385 1.614 -4.556) 4.849 0.695 ( -0.811 2.457 1.641) 3.064 0.744 ( 5.254 8.738 4.889) 11.308 0.752 ( 0.665 1.573 -0.681) 1.838 0.802 ( 4.059 -0.659 -1.371) 4.335 0.828 ( 1.926 1.332 -2.134) 3.169 0.862 ( 1.917 3.919 -3.393) 5.527 0.889 ( 3.854 -2.431 1.519) 4.803 0.935 ( 2.422 -4.070 2.737) 5.470 0.950 ( 2.419 -0.372 0.935) 2.620 0.980 ( 0.331 0.273 -1.242) 1.314 1.029 ( -1.167 -0.707 -2.024) 2.442 1.035 ( -0.683 1.119 1.722) 2.164 1.053 ( 1.602 -0.425 4.361) 4.665 1.095 ( -3.235 -1.667 -0.797) 3.726 1.109 ( -0.950 -0.441 1.135) 1.544 1.151 ( -1.298 -0.853 -0.672) 1.692 1.167 ( -1.264 3.620 -0.716) 3.901 1.175 ( -0.248 2.918 0.828) 3.043 1.210 ( -1.362 -0.023 -0.839) 1.600 1.230 ( 0.091 1.579 -0.018) 1.582 1.232 ( -0.178 0.082 -0.447) 0.488 1.247 ( -1.187 -1.035 1.447) 2.139 1.269 ( -1.521 1.924 -0.721) 2.557 1.285 ( 0.796 -0.303 -0.106) 0.858 1.312 ( -0.060 1.311 -0.713) 1.494 1.349 ( 1.856 2.254 -4.424) 5.301 1.352 ( 1.914 1.789 -0.518) 2.671 1.357 ( 1.266 3.393 -1.398) 3.882 1.373 ( 0.329 1.933 -0.322) 1.987 1.382 ( 0.642 0.856 -1.840) 2.129 1.418 ( -0.064 1.172 0.997) 1.540 1.451 ( 0.101 0.886 -0.471) 1.009 1.461 ( -0.246 1.547 -0.933) 1.823 1.535 ( -0.609 -2.054 0.679) 2.248 1.560 ( -0.927 -0.904 -0.844) 1.545 1.573 ( -1.416 0.863 -0.970) 1.921 1.597 ( -1.490 -2.548 1.413) 3.273 1.613 ( -1.395 0.717 -0.048) 1.570 1.646 ( -0.015 -0.697 0.384) 0.796 1.650 ( -1.467 -0.702 -1.327) 2.099 1.710 ( -1.271 -1.207 -1.303) 2.184 1.727 ( -2.867 -1.456 0.516) 3.257 1.753 ( 0.490 0.616 -0.543) 0.956 1.813 ( 0.994 -0.525 1.076) 1.556 1.833 ( 1.109 0.136 2.739) 2.958 1.844 ( -0.841 -1.707 -0.473) 1.961 1.889 ( -1.149 -0.461 1.077) 1.641 1.901 ( 1.159 -1.948 -0.472) 2.315 1.929 ( 1.307 -1.340 -0.186) 1.881 1.935 ( -0.110 0.491 -1.050) 1.165 1.944 ( 0.833 0.008 1.562) 1.770 1.978 ( 0.769 1.373 0.005) 1.574 2.013 ( 3.183 -0.004 -1.067) 3.357 2.051 ( -1.684 0.380 1.025) 2.008 2.117 ( -0.035 1.733 -1.507) 2.297 2.151 ( -0.092 -1.253 0.768) 1.472 2.182 ( -1.001 -2.702 1.107) 3.087 2.189 ( -1.923 -1.114 2.451) 3.308 2.224 ( -2.095 0.041 -0.715) 2.214 2.241 ( 0.659 -0.309 0.884) 1.145 2.262 ( -0.061 -1.968 1.031) 2.223 2.311 ( 1.026 -0.887 0.423) 1.421 2.326 ( -0.276 -0.560 -0.025) 0.624 2.359 ( -0.133 -0.708 1.088) 1.305 2.374 ( 0.081 0.379 -1.145) 1.209 2.423 ( 1.193 -0.304 -0.989) 1.580 2.434 ( 1.479 -0.890 -1.592) 2.349 2.444 ( -0.687 0.074 0.119) 0.701 2.471 ( 0.266 -0.241 0.305) 0.471 2.493 ( -0.639 0.235 -0.884) 1.116 2.511 ( -0.971 1.661 -0.560) 2.004 2.538 ( -2.064 1.884 2.674) 3.868 2.578 ( -1.133 0.682 2.832) 3.126 2.600 ( -0.757 1.831 0.628) 2.078 2.628 ( 0.275 -0.911 1.683) 1.933 2.688 ( -1.916 0.806 -1.651) 2.654 2.704 ( -0.048 -1.348 -1.654) 2.134 2.729 ( 0.224 -0.126 -0.074) 0.267 2.748 ( 2.138 -0.049 -0.124) 2.142 2.788 ( 0.063 0.207 0.828) 0.856 2.808 ( -0.498 0.981 -0.340) 1.151 2.876 ( 1.758 -2.059 0.745) 2.808 2.899 ( 0.983 -2.474 0.107) 2.665 2.940 ( 0.302 -0.042 0.107) 0.324 3.026 ( -2.806 -2.249 -2.899) 4.619 3.059 ( 0.165 -3.629 0.356) 3.650 3.125 ( 0.705 -1.134 -4.229) 4.435 5.387 ( 0.198 1.091 -0.040) 1.110 5.388 ( 0.303 1.009 -0.041) 1.055 5.413 ( -0.087 0.361 0.120) 0.390 5.416 ( -0.106 0.290 0.057) 0.314 6.161 ( -0.978 0.768 0.097) 1.247 6.165 ( -0.715 0.713 -0.022) 1.010 6.270 ( 1.427 -2.004 0.301) 2.478 6.308 ( 2.191 -3.879 -2.078) 4.916 6.647 ( 0.818 -0.132 0.449) 0.942 6.664 ( 1.062 -0.392 -0.211) 1.152 6.703 ( -0.042 -3.055 2.904) 4.215 6.758 ( -0.205 -3.065 -0.421) 3.101 6.939 ( -0.747 2.567 0.072) 2.675 6.963 ( -0.978 2.250 -1.481) 2.865 7.010 ( -0.807 2.984 0.885) 3.216 7.043 ( -3.875 5.001 -0.352) 6.336 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 5.888 4.285 3.094) 7.912 0.542 ( 4.916 3.228 3.484) 6.836 0.609 ( 1.535 1.341 -1.503) 2.533 0.655 ( 0.187 0.948 -0.753) 1.225 0.705 ( 4.594 1.011 1.942) 5.089 0.720 ( 0.794 0.100 -0.118) 0.809 0.727 ( 2.004 2.553 -1.820) 3.721 0.860 ( 2.302 0.228 -1.098) 2.561 0.866 ( -1.121 2.372 -0.343) 2.646 0.884 ( 1.992 1.574 -1.919) 3.183 0.902 ( -1.904 -0.774 1.533) 2.564 0.916 ( 5.072 1.812 2.974) 6.153 0.955 ( -3.522 0.149 -0.244) 3.534 0.976 ( 2.543 0.773 0.655) 2.737 1.003 ( -1.207 -0.375 -0.740) 1.465 1.007 ( 0.314 -1.384 1.461) 2.036 1.039 ( -1.735 -1.940 0.249) 2.614 1.054 ( 7.411 -2.106 1.233) 7.803 1.067 ( -0.093 -0.557 1.636) 1.731 1.126 ( 2.454 0.305 1.953) 3.151 1.139 ( -1.512 2.472 -0.728) 2.988 1.151 ( 1.444 -0.285 -0.717) 1.637 1.168 ( -2.016 -1.493 -1.034) 2.713 1.174 ( -0.259 0.919 0.907) 1.317 1.202 ( -1.071 -0.227 1.254) 1.665 1.228 ( -0.173 1.332 0.738) 1.532 1.250 ( -0.721 1.017 0.397) 1.308 1.279 ( 1.685 1.248 0.069) 2.098 1.302 ( 2.419 0.177 -1.238) 2.724 1.313 ( 0.328 0.502 -1.725) 1.826 1.349 ( -1.171 -0.076 -2.393) 2.665 1.361 ( -0.534 2.034 0.120) 2.106 1.389 ( 0.722 2.368 -0.781) 2.596 1.398 ( 0.999 0.465 -0.574) 1.243 1.407 ( 0.328 0.710 -0.796) 1.116 1.428 ( 1.589 3.149 -0.358) 3.546 1.452 ( -0.225 1.354 -0.320) 1.409 1.472 ( 0.514 1.380 -0.918) 1.736 1.513 ( -2.123 -2.692 -0.784) 3.517 1.519 ( -1.305 1.067 -2.510) 3.023 1.542 ( -1.859 0.109 -1.111) 2.169 1.563 ( -0.731 -0.158 0.661) 0.998 1.591 ( -3.208 0.509 -0.768) 3.337 1.603 ( -0.874 1.209 0.285) 1.519 1.658 ( -0.026 1.048 -0.222) 1.071 1.674 ( -1.497 1.166 1.607) 2.487 1.715 ( 0.799 1.783 -0.275) 1.973 1.749 ( -1.402 2.289 -1.756) 3.207 1.788 ( -1.353 -1.231 0.635) 1.936 1.799 ( -1.178 -0.212 -0.683) 1.378 1.864 ( -0.261 0.672 1.043) 1.268 1.868 ( -0.596 -1.324 1.544) 2.120 1.916 ( -0.570 2.534 0.942) 2.763 1.952 ( 0.097 -0.549 -0.551) 0.784 1.968 ( 1.767 -1.253 1.758) 2.790 1.974 ( 2.510 -1.051 0.367) 2.746 2.002 ( 2.117 1.846 -0.123) 2.812 2.032 ( 2.278 1.111 1.377) 2.885 2.075 ( 1.613 -0.920 -0.984) 2.102 2.096 ( -0.871 0.235 -0.987) 1.337 2.129 ( -3.192 -1.080 1.158) 3.563 2.150 ( -0.937 -0.026 0.665) 1.150 2.166 ( -0.461 -0.813 -0.357) 1.000 2.180 ( -2.703 -0.217 -1.182) 2.959 2.233 ( -1.117 1.766 1.656) 2.666 2.249 ( -1.626 0.536 1.662) 2.386 2.336 ( 0.819 -1.801 0.189) 1.988 2.343 ( 2.420 -2.016 -0.082) 3.151 2.373 ( 0.738 -0.843 1.156) 1.610 2.387 ( 1.346 1.235 -0.371) 1.864 2.416 ( -0.423 -0.329 1.261) 1.370 2.426 ( -1.295 -1.250 -0.703) 1.933 2.454 ( -1.567 0.234 0.303) 1.613 2.473 ( -1.085 1.040 -0.669) 1.645 2.479 ( 1.240 -0.459 -1.157) 1.757 2.491 ( -0.745 -0.321 -0.516) 0.961 2.519 ( 0.448 1.583 0.296) 1.672 2.570 ( -1.806 2.224 0.925) 3.011 2.582 ( 1.129 0.014 2.207) 2.479 2.634 ( -0.894 -1.462 -0.947) 1.958 2.666 ( 0.376 -0.653 -0.329) 0.822 2.698 ( -0.663 -0.705 -1.727) 1.979 2.719 ( -0.317 -2.669 0.662) 2.768 2.772 ( -1.020 -3.696 -0.328) 3.849 2.808 ( 1.792 2.199 0.578) 2.895 2.814 ( 1.504 2.282 0.427) 2.766 2.891 ( 0.283 -4.096 0.365) 4.122 2.909 ( 0.009 -3.426 0.206) 3.432 2.949 ( 0.427 -0.687 -0.958) 1.254 2.982 ( -1.881 -3.715 -1.875) 4.567 3.070 ( 0.992 -2.511 0.255) 2.712 3.118 ( -1.077 -1.063 -2.397) 2.834 5.392 ( 0.337 0.999 -0.012) 1.054 5.396 ( 0.434 0.856 -0.126) 0.968 5.409 ( -0.279 0.533 0.184) 0.629 5.414 ( -0.196 0.450 0.104) 0.501 6.145 ( -0.563 0.948 0.129) 1.110 6.151 ( -0.706 0.818 0.012) 1.081 6.299 ( 1.470 -2.969 -0.317) 3.328 6.330 ( 0.201 -4.463 -2.332) 5.039 6.662 ( 0.767 -0.175 0.878) 1.179 6.680 ( 0.170 -0.441 1.143) 1.237 6.710 ( 1.085 -2.899 0.946) 3.237 6.751 ( -0.616 -3.010 -0.413) 3.101 6.922 ( -0.912 3.897 0.139) 4.005 6.931 ( -1.812 5.346 -0.333) 5.655 6.996 ( -0.379 1.844 0.408) 1.926 7.004 ( -0.803 2.349 0.023) 2.483 ======================= Grid point 45 (20/36) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -1.471 1.438 1.184) 2.374 0.567 ( 1.471 1.438 1.184) 2.374 0.658 ( -0.860 -0.460 -1.588) 1.864 0.658 ( 0.860 -0.460 -1.588) 1.864 0.742 ( -5.115 3.374 1.262) 6.256 0.742 ( 5.115 3.374 1.262) 6.256 0.815 ( -4.455 0.567 0.621) 4.534 0.815 ( 4.455 0.567 0.621) 4.534 0.842 ( -4.302 1.982 1.695) 5.031 0.842 ( 4.302 1.982 1.695) 5.031 0.908 ( -0.613 -0.784 -0.586) 1.155 0.908 ( 0.613 -0.784 -0.586) 1.155 0.977 ( -0.885 0.059 0.241) 0.919 0.977 ( 0.885 0.059 0.241) 0.919 1.012 ( -0.942 0.187 -1.873) 2.105 1.012 ( 0.942 0.187 -1.873) 2.105 1.057 ( -2.438 -0.722 -0.250) 2.555 1.057 ( 2.438 -0.722 -0.250) 2.555 1.116 ( -0.374 -2.193 -1.548) 2.711 1.116 ( 0.374 -2.193 -1.548) 2.711 1.148 ( -0.527 1.513 3.393) 3.752 1.148 ( 0.527 1.513 3.393) 3.752 1.185 ( -0.403 0.270 0.834) 0.965 1.185 ( 0.403 0.270 0.834) 0.965 1.238 ( -0.533 -0.690 -0.157) 0.886 1.238 ( 0.533 -0.690 -0.157) 0.886 1.262 ( -6.859 -0.942 1.108) 7.011 1.262 ( 6.859 -0.942 1.108) 7.011 1.315 ( -1.812 0.795 0.684) 2.093 1.315 ( 1.812 0.795 0.684) 2.093 1.348 ( -1.870 -0.681 -1.034) 2.243 1.348 ( 1.870 -0.681 -1.034) 2.243 1.378 ( -2.742 0.209 -1.086) 2.956 1.378 ( 2.742 0.209 -1.086) 2.956 1.431 ( -1.536 3.055 -0.038) 3.420 1.431 ( 1.536 3.055 -0.038) 3.420 1.455 ( -0.702 2.834 -1.049) 3.103 1.455 ( 0.702 2.834 -1.049) 3.103 1.505 ( -1.055 0.873 -1.254) 1.857 1.505 ( 1.055 0.873 -1.254) 1.857 1.530 ( -1.660 -1.912 -1.715) 3.058 1.530 ( 1.660 -1.912 -1.715) 3.058 1.590 ( -1.792 3.225 1.148) 3.864 1.590 ( 1.792 3.225 1.148) 3.864 1.656 ( -0.350 1.888 -0.000) 1.920 1.656 ( 0.350 1.888 -0.000) 1.920 1.730 ( -0.887 2.221 -1.492) 2.818 1.730 ( 0.887 2.221 -1.492) 2.818 1.790 ( -0.842 0.718 0.764) 1.345 1.790 ( 0.842 0.718 0.764) 1.345 1.854 ( -1.063 -0.604 0.302) 1.260 1.854 ( 1.063 -0.604 0.302) 1.260 1.916 ( -1.360 2.492 -0.183) 2.845 1.916 ( 1.360 2.492 -0.183) 2.845 2.005 ( -0.696 -0.679 1.610) 1.881 2.005 ( 0.696 -0.679 1.610) 1.881 2.058 ( -2.283 2.100 0.666) 3.172 2.058 ( 2.283 2.100 0.666) 3.172 2.074 ( -0.386 -2.760 1.271) 3.063 2.074 ( 0.386 -2.760 1.271) 3.063 2.121 ( -2.469 -0.746 -0.347) 2.602 2.121 ( 2.469 -0.746 -0.347) 2.602 2.155 ( -0.807 -0.493 -2.224) 2.417 2.155 ( 0.807 -0.493 -2.224) 2.417 2.224 ( -0.532 2.685 1.487) 3.115 2.224 ( 0.532 2.685 1.487) 3.115 2.355 ( -1.481 -1.016 1.103) 2.108 2.355 ( 1.481 -1.016 1.103) 2.108 2.390 ( -2.253 -1.134 -0.604) 2.593 2.390 ( 2.253 -1.134 -0.604) 2.593 2.419 ( -1.521 0.232 -0.086) 1.541 2.419 ( 1.521 0.232 -0.086) 1.541 2.442 ( -1.519 0.079 1.054) 1.850 2.442 ( 1.519 0.079 1.054) 1.850 2.489 ( -0.331 -0.986 -0.702) 1.255 2.489 ( 0.331 -0.986 -0.702) 1.255 2.540 ( -1.459 1.728 0.351) 2.288 2.540 ( 1.459 1.728 0.351) 2.288 2.610 ( -1.607 -0.653 0.311) 1.762 2.610 ( 1.607 -0.653 0.311) 1.762 2.678 ( -0.989 0.295 -0.759) 1.281 2.678 ( 0.989 0.295 -0.759) 1.281 2.739 ( -1.947 -5.807 0.232) 6.129 2.739 ( 1.947 -5.807 0.232) 6.129 2.830 ( -0.233 2.496 0.435) 2.545 2.830 ( 0.233 2.496 0.435) 2.545 2.900 ( -0.727 -4.420 -0.159) 4.482 2.900 ( 0.727 -4.420 -0.159) 4.482 2.958 ( -0.770 -2.397 -1.391) 2.877 2.958 ( 0.770 -2.397 -1.391) 2.877 3.093 ( -1.441 -1.208 -0.732) 2.017 3.093 ( 1.441 -1.208 -0.732) 2.017 5.398 ( -0.294 0.814 -0.104) 0.872 5.398 ( 0.294 0.814 -0.104) 0.872 5.409 ( -0.299 0.617 0.196) 0.713 5.409 ( 0.299 0.617 0.196) 0.713 6.142 ( -0.173 0.945 0.088) 0.964 6.142 ( 0.173 0.945 0.088) 0.964 6.322 ( -0.940 -3.864 -1.298) 4.183 6.322 ( 0.940 -3.864 -1.298) 4.183 6.674 ( -0.545 -0.349 1.487) 1.622 6.674 ( 0.545 -0.349 1.487) 1.622 6.734 ( -1.186 -2.890 -0.241) 3.133 6.734 ( 1.186 -2.890 -0.241) 3.133 6.912 ( -0.124 5.119 0.065) 5.121 6.912 ( 0.124 5.119 0.065) 5.121 6.996 ( -0.214 1.522 0.002) 1.537 6.996 ( 0.214 1.522 0.002) 1.537 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 8.970 3.546) 9.645 0.531 ( 0.000 6.364 5.783) 8.599 0.592 ( 0.000 0.353 -0.253) 0.434 0.598 ( 0.000 0.521 0.866) 1.010 0.671 ( 0.000 -3.030 3.637) 4.733 0.680 ( 0.000 -4.351 2.624) 5.081 0.740 ( 0.000 -0.604 -2.705) 2.772 0.769 ( 0.000 -1.184 -1.492) 1.905 0.786 ( 0.000 0.457 0.317) 0.556 0.808 ( 0.000 -3.467 2.403) 4.219 0.839 ( 0.000 2.724 -2.846) 3.940 0.898 ( 0.000 -2.740 -2.391) 3.636 0.940 ( 0.000 3.035 -5.261) 6.074 0.957 ( 0.000 3.932 -1.550) 4.226 1.024 ( 0.000 5.051 2.846) 5.798 1.034 ( 0.000 3.827 2.944) 4.828 1.039 ( 0.000 -0.046 -0.069) 0.083 1.093 ( 0.000 0.856 1.841) 2.031 1.096 ( 0.000 0.925 0.164) 0.939 1.120 ( 0.000 -1.402 1.903) 2.364 1.165 ( 0.000 0.235 0.066) 0.244 1.190 ( 0.000 -2.228 -0.016) 2.228 1.216 ( 0.000 0.488 -0.456) 0.668 1.220 ( 0.000 1.042 0.877) 1.362 1.250 ( 0.000 0.494 1.721) 1.790 1.270 ( 0.000 4.878 1.656) 5.151 1.282 ( 0.000 0.312 1.062) 1.106 1.311 ( 0.000 3.023 -2.181) 3.727 1.312 ( 0.000 2.008 -0.170) 2.015 1.341 ( 0.000 -0.603 -1.199) 1.342 1.352 ( 0.000 3.763 -1.604) 4.091 1.365 ( 0.000 -2.283 -2.074) 3.084 1.390 ( 0.000 1.491 0.005) 1.491 1.405 ( 0.000 0.196 0.121) 0.230 1.414 ( 0.000 3.195 0.133) 3.198 1.460 ( 0.000 1.618 -3.470) 3.828 1.471 ( 0.000 1.557 -1.307) 2.033 1.490 ( 0.000 -2.960 1.719) 3.423 1.490 ( 0.000 -0.483 -0.205) 0.525 1.518 ( 0.000 -3.542 -0.366) 3.560 1.564 ( 0.000 -0.083 0.632) 0.637 1.607 ( 0.000 -1.437 -1.877) 2.364 1.629 ( 0.000 0.904 0.799) 1.207 1.644 ( 0.000 3.067 -0.097) 3.068 1.654 ( 0.000 1.774 -1.466) 2.301 1.688 ( 0.000 -0.217 -1.885) 1.898 1.716 ( 0.000 -0.479 0.205) 0.521 1.728 ( 0.000 -2.972 -0.465) 3.008 1.742 ( 0.000 -4.770 -0.672) 4.817 1.756 ( 0.000 -4.810 -0.620) 4.850 1.835 ( 0.000 -0.065 3.017) 3.018 1.861 ( 0.000 -2.660 2.631) 3.741 1.889 ( 0.000 -1.027 -1.198) 1.578 1.892 ( 0.000 -0.752 -0.466) 0.885 1.919 ( 0.000 -0.138 0.090) 0.165 1.930 ( 0.000 -0.435 0.022) 0.436 1.998 ( 0.000 2.330 -0.028) 2.330 2.025 ( 0.000 2.670 0.331) 2.690 2.045 ( 0.000 -1.872 0.292) 1.894 2.084 ( 0.000 -2.982 0.436) 3.014 2.157 ( 0.000 3.158 -0.153) 3.161 2.188 ( 0.000 2.000 -2.009) 2.835 2.210 ( 0.000 0.663 1.358) 1.512 2.219 ( 0.000 -1.051 1.365) 1.723 2.254 ( 0.000 -0.137 -0.151) 0.204 2.257 ( 0.000 -0.121 -0.127) 0.175 2.295 ( 0.000 -1.330 1.189) 1.784 2.300 ( 0.000 -0.512 0.836) 0.980 2.331 ( 0.000 -0.510 -0.441) 0.675 2.355 ( 0.000 -1.954 -2.191) 2.935 2.411 ( 0.000 -0.059 -1.061) 1.063 2.418 ( 0.000 -0.802 -1.173) 1.421 2.446 ( 0.000 -0.254 0.331) 0.417 2.447 ( 0.000 -0.203 0.471) 0.513 2.545 ( 0.000 3.577 -0.412) 3.601 2.552 ( 0.000 0.317 -0.328) 0.456 2.581 ( 0.000 -1.361 1.340) 1.910 2.588 ( 0.000 1.918 2.171) 2.897 2.631 ( 0.000 -0.316 2.442) 2.462 2.635 ( 0.000 -1.442 1.387) 2.001 2.685 ( 0.000 0.030 -0.283) 0.285 2.712 ( 0.000 -1.244 -1.629) 2.050 2.725 ( 0.000 2.767 0.512) 2.814 2.734 ( 0.000 2.326 -0.182) 2.333 2.780 ( 0.000 -1.597 1.444) 2.153 2.794 ( 0.000 -2.272 0.308) 2.293 2.878 ( 0.000 2.591 0.391) 2.620 2.898 ( 0.000 0.368 -0.521) 0.638 2.935 ( 0.000 0.377 0.853) 0.932 2.977 ( 0.000 -3.979 0.261) 3.987 3.036 ( 0.000 -1.559 -2.440) 2.896 3.055 ( 0.000 -2.859 -4.622) 5.435 5.407 ( 0.000 0.991 -0.004) 0.991 5.407 ( 0.000 0.927 -0.001) 0.927 5.417 ( 0.000 -0.075 0.082) 0.111 5.419 ( 0.000 -0.192 0.020) 0.193 6.190 ( 0.000 1.289 0.131) 1.295 6.195 ( 0.000 1.575 -0.080) 1.577 6.221 ( 0.000 -1.861 0.323) 1.889 6.232 ( 0.000 -2.238 -0.183) 2.245 6.640 ( 0.000 0.285 0.111) 0.306 6.646 ( 0.000 -0.369 -0.087) 0.379 6.681 ( 0.000 0.254 0.922) 0.956 6.706 ( 0.000 -2.240 -0.283) 2.257 6.981 ( 0.000 1.333 -0.940) 1.632 6.989 ( 0.000 0.484 -1.336) 1.421 7.083 ( 0.000 2.872 1.464) 3.224 7.120 ( 0.000 -0.843 -0.224) 0.872 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.17 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 2.756 7.881 3.557) 9.076 0.570 ( 3.009 4.914 4.057) 7.047 0.602 ( 0.910 -0.021 0.176) 0.927 0.628 ( 3.260 0.596 1.346) 3.577 0.691 ( 2.243 -1.905 4.158) 5.094 0.701 ( -1.138 2.202 -2.567) 3.568 0.734 ( 2.089 -3.926 0.972) 4.552 0.747 ( 0.844 -3.237 -0.038) 3.345 0.833 ( 2.850 -0.584 1.379) 3.219 0.850 ( 3.596 -1.414 0.641) 3.917 0.862 ( 2.022 1.435 -2.418) 3.463 0.915 ( 2.237 -1.814 -1.761) 3.376 0.939 ( 0.142 2.881 -2.907) 4.095 0.960 ( 0.226 0.515 -2.611) 2.671 1.012 ( -1.203 1.609 0.390) 2.046 1.028 ( -0.012 1.681 2.555) 3.059 1.050 ( -1.002 1.913 1.159) 2.451 1.076 ( -1.981 0.673 2.247) 3.070 1.082 ( -1.083 2.526 0.544) 2.801 1.098 ( -0.688 -0.417 0.597) 1.001 1.142 ( -1.878 -0.002 -0.261) 1.896 1.171 ( -1.991 -2.611 0.735) 3.365 1.214 ( 0.053 0.900 0.448) 1.007 1.229 ( -0.012 -0.329 -0.379) 0.502 1.249 ( 0.072 1.942 0.901) 2.142 1.255 ( -2.822 1.036 -1.227) 3.247 1.265 ( -1.556 0.754 -2.167) 2.772 1.303 ( 2.089 4.776 0.152) 5.215 1.306 ( -1.634 -0.544 -1.920) 2.579 1.320 ( -0.141 2.161 0.375) 2.198 1.347 ( -0.315 -0.918 -1.755) 2.006 1.375 ( 0.620 -0.399 0.679) 1.002 1.408 ( 0.351 2.330 1.045) 2.577 1.423 ( 1.416 2.607 -0.043) 2.967 1.424 ( 0.733 1.593 -1.379) 2.231 1.460 ( 1.601 3.553 0.389) 3.917 1.482 ( -0.164 0.042 0.191) 0.256 1.488 ( -0.613 -0.794 0.402) 1.080 1.514 ( 1.538 -4.220 1.007) 4.603 1.547 ( 1.108 -1.674 -2.008) 2.839 1.569 ( -0.099 7.590 -1.352) 7.710 1.587 ( -0.408 -4.552 0.517) 4.599 1.600 ( -2.121 -0.695 -2.715) 3.515 1.627 ( -1.046 1.321 -0.224) 1.700 1.656 ( -0.805 1.045 -0.630) 1.462 1.686 ( 2.220 1.152 -0.757) 2.613 1.707 ( -0.444 -1.209 0.086) 1.291 1.736 ( 0.539 -4.349 -0.818) 4.458 1.782 ( 3.370 -1.030 0.318) 3.538 1.804 ( 2.716 -2.442 -0.084) 3.654 1.838 ( -0.040 0.171 0.694) 0.716 1.863 ( -2.016 0.727 0.716) 2.259 1.875 ( 1.012 -2.486 0.471) 2.725 1.909 ( 0.143 -2.763 0.171) 2.772 1.923 ( 1.916 0.823 1.011) 2.318 1.938 ( 1.559 -0.597 1.335) 2.138 2.010 ( -0.129 1.650 0.273) 1.678 2.027 ( 1.195 1.161 -0.237) 1.683 2.061 ( 1.431 -0.416 -0.986) 1.787 2.084 ( 0.220 -2.145 -0.062) 2.157 2.152 ( -0.863 1.157 -0.546) 1.543 2.170 ( -1.241 -0.356 -0.536) 1.398 2.202 ( -0.807 2.164 1.033) 2.530 2.224 ( -1.606 -0.119 0.048) 1.611 2.240 ( 0.358 0.864 0.244) 0.966 2.253 ( -0.128 0.784 0.171) 0.813 2.289 ( -0.366 -2.227 1.538) 2.731 2.299 ( 0.068 -1.170 0.803) 1.420 2.341 ( 1.127 0.332 0.129) 1.181 2.378 ( 1.534 -1.864 -1.499) 2.841 2.413 ( -0.181 0.064 -0.498) 0.533 2.424 ( 0.807 -0.118 -0.893) 1.210 2.442 ( -0.537 -0.234 0.272) 0.646 2.451 ( 0.564 -1.451 -0.023) 1.557 2.531 ( -0.984 2.744 0.239) 2.925 2.552 ( 0.196 0.626 -0.361) 0.749 2.566 ( -1.307 -0.193 0.548) 1.431 2.585 ( -0.816 1.066 1.202) 1.802 2.604 ( -1.497 2.241 1.889) 3.292 2.624 ( -0.686 -1.842 0.719) 2.093 2.666 ( -2.868 -0.596 -1.239) 3.181 2.688 ( -1.560 -1.624 -1.061) 2.489 2.727 ( -0.120 0.840 2.201) 2.359 2.759 ( -0.072 0.025 0.789) 0.793 2.795 ( 2.332 0.966 0.946) 2.696 2.828 ( 1.607 -1.521 -0.266) 2.229 2.851 ( -1.938 1.478 -0.493) 2.487 2.874 ( -1.724 -1.021 -0.874) 2.186 2.935 ( 0.104 0.274 0.503) 0.582 2.978 ( 0.477 -3.950 0.594) 4.023 3.000 ( -2.276 0.904 -2.382) 3.416 3.062 ( -0.044 -4.404 -3.373) 5.547 5.408 ( 0.170 0.869 -0.015) 0.885 5.408 ( 0.168 0.958 -0.016) 0.973 5.418 ( 0.022 -0.019 0.067) 0.073 5.419 ( 0.067 -0.104 0.053) 0.134 6.184 ( -0.493 1.712 0.114) 1.785 6.189 ( -0.482 1.911 -0.087) 1.973 6.225 ( 0.408 -2.438 0.179) 2.479 6.238 ( 0.438 -3.179 -0.422) 3.237 6.648 ( 0.766 0.273 0.192) 0.835 6.655 ( 0.895 -0.480 -0.054) 1.017 6.681 ( -0.007 0.284 0.921) 0.964 6.706 ( -0.064 -2.167 -0.242) 2.182 6.980 ( -0.022 1.517 -0.721) 1.680 6.990 ( 0.065 0.573 -1.248) 1.374 7.067 ( -1.594 2.427 1.204) 3.143 7.090 ( -2.719 0.240 0.208) 2.738 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.33 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 2.224 3.486 1.836) 4.524 0.601 ( 0.336 1.965 1.138) 2.295 0.629 ( 1.619 0.912 0.374) 1.895 0.657 ( -0.546 -0.864 -0.575) 1.173 0.724 ( 2.059 1.262 0.643) 2.499 0.745 ( 4.764 2.794 1.895) 5.839 0.760 ( 3.931 -0.192 1.560) 4.234 0.820 ( 2.743 -4.651 2.002) 5.759 0.878 ( 2.667 0.878 0.626) 2.877 0.894 ( 0.247 -0.464 1.039) 1.165 0.907 ( 1.116 2.324 -2.891) 3.874 0.931 ( -1.005 0.039 -0.312) 1.053 0.954 ( -0.237 -2.060 -0.530) 2.140 0.964 ( -3.569 -2.144 0.034) 4.164 0.980 ( -0.555 -0.731 -2.255) 2.434 0.994 ( 0.385 -1.796 1.111) 2.147 1.048 ( 1.909 3.976 1.041) 4.532 1.067 ( 0.405 2.375 -0.876) 2.563 1.082 ( 0.307 2.149 1.836) 2.843 1.110 ( 2.164 -0.494 0.548) 2.286 1.119 ( 0.796 -1.158 -1.525) 2.073 1.134 ( -0.645 -2.188 1.825) 2.922 1.193 ( -2.250 1.070 0.354) 2.516 1.214 ( -0.574 1.010 -0.226) 1.184 1.221 ( -0.584 0.707 -1.047) 1.392 1.226 ( -1.815 -0.764 0.339) 1.998 1.271 ( 1.398 0.823 -1.699) 2.349 1.300 ( 0.917 -1.092 -3.167) 3.473 1.304 ( -1.176 2.357 -0.076) 2.636 1.335 ( -0.874 -0.450 -1.408) 1.717 1.349 ( 1.384 0.561 0.316) 1.526 1.370 ( -0.586 -1.197 -0.181) 1.345 1.403 ( -3.786 2.128 -0.345) 4.356 1.409 ( -1.836 0.630 0.720) 2.070 1.438 ( -1.463 0.267 2.009) 2.499 1.457 ( -2.968 -1.194 0.616) 3.258 1.481 ( 1.248 1.310 -0.984) 2.060 1.490 ( -0.369 0.548 -0.051) 0.662 1.508 ( 2.597 4.620 1.570) 5.528 1.545 ( -0.446 0.651 -1.550) 1.739 1.553 ( -0.395 0.164 -1.324) 1.391 1.591 ( 0.099 1.868 -1.503) 2.399 1.620 ( 2.710 -0.451 -1.759) 3.262 1.630 ( 1.044 0.468 -0.682) 1.332 1.672 ( 2.116 2.777 1.252) 3.709 1.696 ( -0.425 1.709 0.025) 1.761 1.734 ( 2.394 0.145 -1.129) 2.651 1.755 ( 1.462 -2.441 -0.506) 2.890 1.790 ( -2.293 1.591 0.301) 2.807 1.813 ( -1.175 1.338 0.168) 1.789 1.839 ( 0.047 -0.586 0.630) 0.862 1.845 ( -0.622 -3.237 -0.334) 3.313 1.910 ( 2.464 -0.778 0.437) 2.621 1.933 ( 2.431 -2.206 0.848) 3.391 1.951 ( 0.253 0.628 1.457) 1.607 1.977 ( 1.945 -0.835 1.654) 2.687 2.017 ( 1.852 0.792 1.839) 2.728 2.048 ( 1.010 -1.230 -0.391) 1.639 2.092 ( 1.716 2.509 -0.968) 3.189 2.102 ( 1.417 0.299 -0.463) 1.521 2.123 ( -1.727 0.637 -1.236) 2.217 2.147 ( -1.824 -1.505 -0.660) 2.455 2.175 ( -1.843 1.594 0.331) 2.459 2.179 ( -2.484 1.182 0.604) 2.816 2.253 ( 0.444 1.038 0.766) 1.364 2.260 ( 0.241 1.291 0.728) 1.501 2.287 ( 0.564 -2.628 1.227) 2.955 2.308 ( 0.879 -1.971 0.286) 2.177 2.375 ( 2.707 0.777 0.559) 2.872 2.395 ( 0.070 -1.112 -0.309) 1.157 2.413 ( 1.002 1.251 0.188) 1.614 2.424 ( -0.685 1.304 0.819) 1.685 2.452 ( 0.713 -1.451 -0.713) 1.767 2.460 ( 0.798 -2.290 -0.728) 2.532 2.515 ( -1.456 3.532 -0.300) 3.832 2.535 ( -2.586 3.228 -1.640) 4.449 2.545 ( -0.379 0.648 0.414) 0.857 2.575 ( 0.355 -1.750 -0.504) 1.855 2.591 ( 0.022 2.340 2.502) 3.426 2.611 ( -1.920 0.136 -0.230) 1.938 2.618 ( -0.681 -3.399 0.170) 3.471 2.653 ( -2.386 -1.003 -0.348) 2.611 2.684 ( -3.171 -4.339 1.302) 5.529 2.702 ( -4.406 -3.094 0.641) 5.422 2.829 ( 0.488 -0.134 -0.979) 1.102 2.834 ( -0.117 -0.573 -0.864) 1.043 2.853 ( 0.807 0.579 0.028) 0.994 2.858 ( 0.006 -1.179 -0.356) 1.232 2.942 ( 0.621 1.018 0.024) 1.193 2.970 ( -0.917 3.016 -1.236) 3.386 3.003 ( 1.958 -4.061 0.443) 4.530 3.056 ( -0.613 -4.742 -1.967) 5.170 5.411 ( 0.172 0.864 -0.002) 0.881 5.413 ( 0.218 0.678 -0.049) 0.714 5.418 ( -0.020 0.194 0.106) 0.222 5.420 ( -0.019 0.036 0.061) 0.074 6.176 ( -0.304 2.330 0.026) 2.350 6.180 ( -0.452 2.365 -0.093) 2.410 6.233 ( 0.418 -3.470 -0.104) 3.497 6.243 ( 0.022 -4.141 -0.606) 4.185 6.663 ( 0.756 0.331 0.404) 0.918 6.674 ( 0.979 -0.685 -0.029) 1.195 6.680 ( -0.057 0.128 0.867) 0.878 6.702 ( -0.330 -1.935 -0.144) 1.969 6.982 ( 0.271 2.072 -0.239) 2.103 6.992 ( 0.218 1.175 -0.904) 1.498 7.032 ( -1.834 1.571 0.759) 2.531 7.041 ( -2.128 0.887 0.273) 2.321 ======================= Grid point 52 (24/36) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.412 2.261 0.713) 2.406 0.605 ( 0.412 2.261 0.713) 2.406 0.642 ( -0.469 -1.372 -0.608) 1.572 0.642 ( 0.469 -1.372 -0.608) 1.572 0.790 ( -2.930 2.046 1.812) 4.007 0.790 ( 2.930 2.046 1.812) 4.007 0.826 ( -1.875 -0.844 1.649) 2.635 0.826 ( 1.875 -0.844 1.649) 2.636 0.882 ( -1.852 1.864 -0.027) 2.628 0.882 ( 1.852 1.864 -0.027) 2.628 0.902 ( -1.243 0.962 0.319) 1.604 0.902 ( 1.243 0.962 0.319) 1.604 0.951 ( -2.776 -1.227 -0.265) 3.047 0.951 ( 2.776 -1.227 -0.265) 3.047 0.981 ( -2.007 -3.446 -0.189) 3.993 0.981 ( 2.007 -3.446 -0.189) 3.993 1.068 ( -0.205 1.838 -1.251) 2.233 1.068 ( 0.206 1.838 -1.251) 2.233 1.093 ( -2.080 -0.724 -1.283) 2.549 1.093 ( 2.080 -0.724 -1.283) 2.549 1.164 ( -0.357 1.040 1.186) 1.617 1.164 ( 0.357 1.040 1.186) 1.617 1.195 ( -1.441 -1.506 1.390) 2.505 1.195 ( 1.441 -1.506 1.390) 2.505 1.250 ( -3.554 2.226 -0.075) 4.195 1.250 ( 3.554 2.226 -0.075) 4.195 1.261 ( -6.987 0.975 -0.496) 7.072 1.261 ( 6.987 0.975 -0.496) 7.072 1.317 ( -2.439 -0.402 -0.922) 2.638 1.317 ( 2.439 -0.402 -0.922) 2.638 1.331 ( -2.355 -0.826 -1.657) 2.996 1.331 ( 2.355 -0.826 -1.657) 2.996 1.381 ( -1.713 0.263 0.858) 1.934 1.381 ( 1.713 0.263 0.858) 1.934 1.412 ( -1.069 -2.939 0.320) 3.144 1.412 ( 1.069 -2.939 0.320) 3.144 1.513 ( -0.324 1.377 -1.055) 1.765 1.513 ( 0.324 1.377 -1.055) 1.765 1.523 ( -0.662 0.353 -0.765) 1.072 1.523 ( 0.662 0.353 -0.765) 1.072 1.574 ( -2.799 6.027 -0.970) 6.715 1.574 ( 2.799 6.027 -0.970) 6.715 1.651 ( -1.089 -0.640 -0.202) 1.279 1.651 ( 1.089 -0.640 -0.202) 1.279 1.699 ( -3.119 4.589 0.987) 5.636 1.699 ( 3.119 4.589 0.987) 5.636 1.753 ( -2.402 0.123 0.437) 2.444 1.753 ( 2.402 0.123 0.437) 2.444 1.799 ( -1.972 -0.099 -0.718) 2.101 1.799 ( 1.972 -0.099 -0.718) 2.101 1.823 ( -0.972 -2.894 -0.863) 3.173 1.823 ( 0.972 -2.894 -0.863) 3.173 1.941 ( -0.965 1.091 1.174) 1.871 1.941 ( 0.965 1.091 1.174) 1.871 1.980 ( -1.758 -2.468 1.598) 3.426 1.980 ( 1.758 -2.468 1.598) 3.426 2.064 ( -2.839 1.694 1.348) 3.571 2.064 ( 2.839 1.694 1.348) 3.571 2.093 ( -3.003 -0.631 0.157) 3.072 2.093 ( 3.003 -0.631 0.157) 3.072 2.128 ( -1.574 2.412 -0.313) 2.897 2.128 ( 1.574 2.412 -0.313) 2.897 2.150 ( -1.493 0.031 -1.458) 2.088 2.150 ( 1.493 0.031 -1.458) 2.088 2.256 ( -0.141 1.507 1.243) 1.958 2.256 ( 0.141 1.507 1.243) 1.958 2.310 ( -1.130 -3.537 0.411) 3.735 2.310 ( 1.130 -3.537 0.411) 3.735 2.401 ( -0.973 2.581 0.595) 2.822 2.401 ( 0.973 2.581 0.595) 2.822 2.440 ( -1.119 0.621 -0.532) 1.386 2.440 ( 1.119 0.621 -0.532) 1.386 2.454 ( -3.872 1.510 0.125) 4.158 2.454 ( 3.872 1.510 0.125) 4.158 2.489 ( -2.078 0.921 -0.963) 2.468 2.489 ( 2.078 0.921 -0.963) 2.468 2.560 ( -1.493 0.115 -0.688) 1.648 2.560 ( 1.493 0.115 -0.688) 1.648 2.602 ( -0.919 -1.019 1.408) 1.966 2.602 ( 0.919 -1.019 1.408) 1.966 2.609 ( -1.411 -4.296 0.314) 4.533 2.609 ( 1.411 -4.296 0.314) 4.533 2.656 ( -0.323 -3.612 0.115) 3.628 2.656 ( 0.323 -3.612 0.115) 3.628 2.830 ( -0.162 -0.094 -0.854) 0.875 2.830 ( 0.162 -0.094 -0.854) 0.875 2.860 ( -0.137 -1.506 -0.398) 1.564 2.860 ( 0.137 -1.506 -0.398) 1.564 2.957 ( -0.759 3.077 -0.343) 3.188 2.957 ( 0.759 3.077 -0.343) 3.188 3.037 ( -1.496 -4.255 -0.621) 4.553 3.037 ( 1.496 -4.255 -0.621) 4.553 5.414 ( -0.081 0.665 -0.022) 0.670 5.414 ( 0.081 0.665 -0.022) 0.670 5.419 ( -0.124 0.230 0.094) 0.278 5.419 ( 0.124 0.230 0.094) 0.278 6.174 ( -0.115 2.566 -0.057) 2.570 6.174 ( 0.115 2.566 -0.057) 2.570 6.240 ( -0.290 -4.159 -0.430) 4.192 6.240 ( 0.290 -4.159 -0.430) 4.192 6.674 ( -0.433 0.430 0.638) 0.883 6.674 ( 0.433 0.430 0.638) 0.883 6.693 ( -0.740 -1.531 -0.027) 1.700 6.693 ( 0.740 -1.531 -0.027) 1.700 6.991 ( -0.565 2.817 -0.010) 2.873 6.991 ( 0.565 2.817 -0.010) 2.873 7.016 ( -0.485 0.146 -0.011) 0.507 7.016 ( 0.485 0.146 -0.011) 0.507 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 0.000 -8.759) 8.759 0.405 ( 0.000 0.000 8.759) 8.759 0.463 ( 0.000 0.000 -11.500) 11.500 0.463 ( 0.000 0.000 11.500) 11.500 0.667 ( 0.000 0.000 -3.500) 3.500 0.667 ( 0.000 0.000 3.500) 3.500 0.715 ( 0.000 0.000 -7.755) 7.755 0.715 ( 0.000 0.000 7.755) 7.755 0.741 ( 0.000 0.000 -0.777) 0.777 0.741 ( 0.000 0.000 0.777) 0.777 0.858 ( 0.000 0.000 -8.416) 8.416 0.858 ( 0.000 0.000 8.416) 8.416 0.945 ( 0.000 0.000 -3.139) 3.139 0.945 ( 0.000 0.000 3.139) 3.139 0.945 ( 0.000 0.000 -0.644) 0.644 0.945 ( 0.000 0.000 0.644) 0.644 1.069 ( 0.000 0.000 -1.465) 1.465 1.069 ( 0.000 0.000 1.465) 1.465 1.124 ( 0.000 0.000 -2.531) 2.531 1.124 ( 0.000 0.000 2.531) 2.531 1.152 ( 0.000 0.000 -0.454) 0.454 1.152 ( 0.000 0.000 0.454) 0.454 1.175 ( 0.000 0.000 -2.171) 2.171 1.175 ( 0.000 0.000 2.171) 2.171 1.230 ( 0.000 0.000 -0.378) 0.378 1.230 ( 0.000 0.000 0.378) 0.378 1.258 ( 0.000 0.000 -0.841) 0.841 1.258 ( 0.000 0.000 0.841) 0.841 1.300 ( 0.000 0.000 -0.973) 0.973 1.300 ( 0.000 0.000 0.973) 0.973 1.312 ( 0.000 0.000 -3.900) 3.900 1.312 ( 0.000 0.000 3.900) 3.900 1.321 ( 0.000 0.000 -1.471) 1.471 1.321 ( 0.000 0.000 1.471) 1.471 1.393 ( 0.000 0.000 -3.290) 3.290 1.393 ( 0.000 0.000 3.290) 3.290 1.456 ( 0.000 0.000 -0.897) 0.897 1.456 ( 0.000 0.000 0.897) 0.897 1.562 ( 0.000 0.000 -1.433) 1.433 1.562 ( 0.000 0.000 1.433) 1.433 1.578 ( 0.000 0.000 -1.362) 1.362 1.578 ( 0.000 0.000 1.362) 1.362 1.630 ( 0.000 0.000 -1.201) 1.201 1.630 ( 0.000 0.000 1.201) 1.201 1.737 ( 0.000 0.000 -0.939) 0.939 1.737 ( 0.000 0.000 0.939) 0.939 1.786 ( 0.000 0.000 -1.213) 1.213 1.786 ( 0.000 0.000 1.213) 1.213 1.793 ( 0.000 0.000 -0.142) 0.142 1.793 ( 0.000 0.000 0.142) 0.142 1.904 ( 0.000 0.000 -0.850) 0.850 1.904 ( 0.000 0.000 0.850) 0.850 1.916 ( 0.000 0.000 -2.031) 2.031 1.916 ( 0.000 0.000 2.031) 2.031 1.938 ( 0.000 0.000 -0.987) 0.987 1.938 ( 0.000 0.000 0.987) 0.987 1.962 ( 0.000 0.000 -2.236) 2.236 1.962 ( 0.000 0.000 2.236) 2.236 2.062 ( 0.000 0.000 -1.569) 1.569 2.062 ( 0.000 0.000 1.569) 1.569 2.239 ( 0.000 0.000 -0.924) 0.924 2.239 ( 0.000 0.000 0.924) 0.924 2.247 ( 0.000 0.000 -0.074) 0.074 2.247 ( 0.000 0.000 0.074) 0.074 2.265 ( 0.000 0.000 -1.775) 1.775 2.265 ( 0.000 0.000 1.775) 1.775 2.336 ( 0.000 0.000 -0.960) 0.960 2.336 ( 0.000 0.000 0.960) 0.960 2.369 ( 0.000 0.000 -0.358) 0.358 2.369 ( 0.000 0.000 0.358) 0.358 2.372 ( 0.000 0.000 -2.459) 2.459 2.372 ( 0.000 0.000 2.459) 2.459 2.476 ( 0.000 0.000 -1.216) 1.216 2.476 ( 0.000 0.000 1.216) 1.216 2.525 ( 0.000 0.000 -1.507) 1.507 2.525 ( 0.000 0.000 1.507) 1.507 2.613 ( 0.000 0.000 -1.951) 1.951 2.613 ( 0.000 0.000 1.951) 1.951 2.618 ( 0.000 0.000 -1.198) 1.198 2.618 ( 0.000 0.000 1.198) 1.198 2.670 ( 0.000 0.000 -0.981) 0.981 2.670 ( 0.000 0.000 0.981) 0.981 2.730 ( 0.000 0.000 -0.563) 0.563 2.730 ( 0.000 0.000 0.563) 0.563 2.805 ( 0.000 0.000 -0.689) 0.689 2.805 ( 0.000 0.000 0.689) 0.689 2.875 ( 0.000 0.000 -1.171) 1.171 2.875 ( 0.000 0.000 1.171) 1.171 2.943 ( 0.000 0.000 -0.367) 0.367 2.943 ( 0.000 0.000 0.367) 0.367 3.110 ( 0.000 0.000 -0.823) 0.823 3.110 ( 0.000 0.000 0.823) 0.823 5.373 ( 0.000 0.000 -0.069) 0.069 5.373 ( 0.000 0.000 0.069) 0.069 5.414 ( 0.000 0.000 -0.160) 0.160 5.414 ( 0.000 0.000 0.160) 0.160 6.167 ( 0.000 0.000 -0.022) 0.022 6.167 ( 0.000 0.000 0.022) 0.022 6.285 ( 0.000 0.000 -0.523) 0.523 6.285 ( 0.000 0.000 0.523) 0.523 6.648 ( 0.000 0.000 -0.523) 0.523 6.648 ( 0.000 0.000 0.523) 0.523 6.801 ( 0.000 0.000 -0.042) 0.042 6.801 ( 0.000 0.000 0.042) 0.042 6.942 ( 0.000 0.000 -1.345) 1.345 6.942 ( 0.000 0.000 1.345) 1.345 6.975 ( 0.000 0.000 -0.145) 0.145 6.975 ( 0.000 0.000 0.145) 0.145 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 3.835 0.000 -7.464) 8.391 0.446 ( 3.835 0.000 7.464) 8.391 0.495 ( 3.765 0.000 -9.637) 10.346 0.495 ( 3.765 0.000 9.637) 10.346 0.686 ( 1.274 0.000 -2.510) 2.815 0.686 ( 1.274 0.000 2.510) 2.815 0.725 ( -0.652 0.000 -0.304) 0.720 0.725 ( -0.652 0.000 0.304) 0.720 0.787 ( 5.705 0.000 -2.854) 6.379 0.787 ( 5.705 0.000 2.854) 6.379 0.898 ( 4.211 0.000 -10.229) 11.062 0.898 ( 4.211 0.000 10.229) 11.062 0.964 ( 1.686 0.000 -0.959) 1.940 0.964 ( 1.686 0.000 0.959) 1.940 0.978 ( 3.012 0.000 -2.874) 4.163 0.978 ( 3.012 0.000 2.874) 4.163 1.059 ( -0.103 0.000 -0.364) 0.379 1.059 ( -0.103 0.000 0.364) 0.379 1.121 ( -3.084 0.000 -0.839) 3.196 1.121 ( -3.084 0.000 0.839) 3.196 1.150 ( -0.147 0.000 -4.101) 4.103 1.150 ( -0.147 0.000 4.101) 4.103 1.175 ( 2.042 0.000 -2.865) 3.518 1.175 ( 2.042 0.000 2.865) 3.518 1.207 ( -1.922 0.000 -1.847) 2.665 1.207 ( -1.922 0.000 1.847) 2.665 1.267 ( 0.195 0.000 -2.574) 2.582 1.267 ( 0.195 0.000 2.574) 2.582 1.287 ( -2.575 0.000 -2.848) 3.839 1.287 ( -2.575 0.000 2.848) 3.839 1.294 ( 0.626 0.000 -0.653) 0.905 1.294 ( 0.626 0.000 0.653) 0.905 1.347 ( 2.408 0.000 -1.200) 2.690 1.347 ( 2.408 0.000 1.200) 2.690 1.380 ( -1.309 0.000 -4.576) 4.759 1.380 ( -1.309 0.000 4.576) 4.759 1.440 ( -0.930 0.000 -1.090) 1.433 1.440 ( -0.930 0.000 1.090) 1.433 1.561 ( -0.112 0.000 -1.394) 1.399 1.561 ( -0.112 0.000 1.394) 1.399 1.570 ( -1.472 0.000 -1.504) 2.104 1.570 ( -1.472 0.000 1.504) 2.104 1.621 ( -0.776 0.000 -1.435) 1.631 1.621 ( -0.776 0.000 1.435) 1.631 1.688 ( -2.676 0.000 -1.059) 2.877 1.688 ( -2.676 0.000 1.059) 2.877 1.767 ( -2.512 0.000 -0.723) 2.614 1.767 ( -2.512 0.000 0.723) 2.614 1.828 ( 0.125 0.000 -0.479) 0.495 1.828 ( 0.125 0.000 0.479) 0.495 1.898 ( -0.615 0.000 -0.440) 0.756 1.898 ( -0.615 0.000 0.440) 0.756 1.912 ( 1.148 0.000 -1.826) 2.157 1.912 ( 1.148 0.000 1.826) 2.157 1.956 ( 1.819 0.000 -0.094) 1.822 1.956 ( 1.819 0.000 0.094) 1.822 1.967 ( 1.059 0.000 -2.056) 2.312 1.967 ( 1.059 0.000 2.056) 2.312 2.072 ( -0.359 0.000 -1.468) 1.511 2.072 ( -0.359 0.000 1.468) 1.511 2.191 ( -2.283 0.000 -1.651) 2.818 2.191 ( -2.283 0.000 1.651) 2.818 2.227 ( -2.274 0.000 -0.299) 2.294 2.227 ( -2.274 0.000 0.299) 2.294 2.294 ( 0.084 0.000 -3.123) 3.124 2.294 ( 0.084 0.000 3.123) 3.124 2.330 ( 1.039 0.000 -0.494) 1.151 2.330 ( 1.039 0.000 0.494) 1.151 2.362 ( -0.402 0.000 -2.257) 2.293 2.362 ( -0.402 0.000 2.257) 2.293 2.416 ( 2.981 0.000 -1.016) 3.149 2.416 ( 2.981 0.000 1.016) 3.149 2.448 ( -1.708 0.000 -0.529) 1.788 2.448 ( -1.708 0.000 0.529) 1.788 2.518 ( -0.628 0.000 -1.293) 1.438 2.518 ( -0.628 0.000 1.293) 1.438 2.568 ( -3.414 0.000 -1.650) 3.792 2.568 ( -3.414 0.000 1.650) 3.792 2.627 ( -0.541 0.000 -3.051) 3.099 2.627 ( -0.541 0.000 3.051) 3.099 2.658 ( 0.641 0.000 -1.907) 2.012 2.658 ( 0.641 0.000 1.907) 2.012 2.742 ( 0.956 0.000 -1.057) 1.425 2.742 ( 0.956 0.000 1.057) 1.425 2.804 ( 0.518 0.000 -0.667) 0.844 2.804 ( 0.518 0.000 0.667) 0.844 2.937 ( 3.754 0.000 -3.711) 5.278 2.937 ( 3.754 0.000 3.711) 5.278 2.941 ( -0.151 0.000 -0.415) 0.442 2.941 ( -0.151 0.000 0.415) 0.442 3.105 ( -0.500 0.000 -0.596) 0.778 3.105 ( -0.500 0.000 0.596) 0.778 5.376 ( 0.283 0.000 -0.109) 0.304 5.376 ( 0.283 0.000 0.109) 0.304 5.412 ( -0.154 0.000 -0.136) 0.205 5.412 ( -0.154 0.000 0.136) 0.205 6.156 ( -0.879 0.000 -0.161) 0.893 6.156 ( -0.879 0.000 0.161) 0.893 6.306 ( 1.686 0.000 -1.326) 2.145 6.306 ( 1.686 0.000 1.326) 2.145 6.660 ( 1.133 0.000 -0.608) 1.286 6.660 ( 1.133 0.000 0.608) 1.286 6.800 ( -0.099 0.000 -0.028) 0.103 6.800 ( -0.099 0.000 0.028) 0.103 6.909 ( -3.031 0.000 -0.192) 3.038 6.909 ( -3.031 0.000 0.192) 3.038 6.976 ( 0.044 0.000 -0.127) 0.135 6.976 ( 0.044 0.000 0.127) 0.135 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 3.849 0.000 -4.395) 5.842 0.523 ( 3.849 0.000 4.395) 5.842 0.602 ( 7.312 0.000 -5.656) 9.244 0.602 ( 7.312 0.000 5.656) 9.244 0.667 ( -2.122 0.000 -2.089) 2.978 0.667 ( -2.122 0.000 2.089) 2.978 0.775 ( 4.840 0.000 -4.258) 6.447 0.775 ( 4.840 0.000 4.258) 6.447 0.858 ( 1.390 0.000 -0.632) 1.527 0.858 ( 1.390 0.000 0.632) 1.527 0.927 ( -3.425 0.000 -2.682) 4.350 0.927 ( -3.425 0.000 2.682) 4.350 0.984 ( -0.878 0.000 -1.793) 1.997 0.984 ( -0.878 0.000 1.793) 1.997 1.029 ( 2.980 0.000 -4.043) 5.023 1.029 ( 2.980 0.000 4.043) 5.023 1.049 ( -3.463 0.000 -0.205) 3.469 1.049 ( -3.463 0.000 0.205) 3.469 1.125 ( 4.582 0.000 -2.155) 5.064 1.125 ( 4.582 0.000 2.155) 5.064 1.152 ( 3.276 0.000 -4.290) 5.398 1.152 ( 3.276 0.000 4.290) 5.398 1.187 ( 0.157 0.000 -1.152) 1.162 1.187 ( 0.157 0.000 1.152) 1.162 1.211 ( 0.680 0.000 -1.678) 1.811 1.211 ( 0.680 0.000 1.678) 1.811 1.253 ( -1.248 0.000 -2.189) 2.519 1.253 ( -1.248 0.000 2.189) 2.519 1.277 ( 2.254 0.000 -3.797) 4.415 1.277 ( 2.254 0.000 3.797) 4.415 1.317 ( 1.176 0.000 -0.283) 1.210 1.317 ( 1.176 0.000 0.283) 1.210 1.363 ( 0.122 0.000 -4.514) 4.515 1.363 ( 0.122 0.000 4.514) 4.515 1.391 ( 2.083 0.000 -0.199) 2.092 1.391 ( 2.083 0.000 0.199) 2.092 1.426 ( -1.135 0.000 -1.777) 2.108 1.426 ( -1.135 0.000 1.777) 2.108 1.518 ( -2.974 0.000 -0.886) 3.103 1.518 ( -2.974 0.000 0.886) 3.103 1.553 ( -0.910 0.000 -0.797) 1.210 1.553 ( -0.910 0.000 0.797) 1.210 1.610 ( -0.133 0.000 -1.310) 1.317 1.610 ( -0.133 0.000 1.310) 1.317 1.640 ( -3.985 0.000 -1.268) 4.181 1.640 ( -3.985 0.000 1.268) 4.181 1.716 ( -2.497 0.000 -1.114) 2.734 1.716 ( -2.497 0.000 1.114) 2.734 1.793 ( -1.113 0.000 -0.536) 1.236 1.793 ( -1.113 0.000 0.536) 1.236 1.888 ( -0.413 0.000 -0.251) 0.483 1.888 ( -0.413 0.000 0.251) 0.483 1.909 ( -3.292 0.000 -2.916) 4.398 1.909 ( -3.292 0.000 2.916) 4.398 1.995 ( 1.964 0.000 -0.352) 1.996 1.995 ( 1.964 0.000 0.352) 1.996 2.021 ( 4.282 0.000 -2.464) 4.940 2.021 ( 4.282 0.000 2.464) 4.940 2.067 ( 1.364 0.000 -2.928) 3.230 2.067 ( 1.364 0.000 2.928) 3.230 2.155 ( -2.106 0.000 -1.352) 2.503 2.155 ( -2.106 0.000 1.352) 2.503 2.179 ( -2.390 0.000 -0.044) 2.390 2.179 ( -2.390 0.000 0.044) 2.390 2.251 ( -3.835 0.000 -1.578) 4.147 2.251 ( -3.835 0.000 1.578) 4.147 2.367 ( 2.413 0.000 -0.264) 2.427 2.367 ( 2.413 0.000 0.264) 2.427 2.374 ( 1.196 0.000 -1.674) 2.057 2.374 ( 1.196 0.000 1.674) 2.057 2.429 ( -0.972 0.000 -0.747) 1.226 2.429 ( -0.972 0.000 0.747) 1.226 2.450 ( 0.213 0.000 -1.124) 1.144 2.450 ( 0.213 0.000 1.124) 1.144 2.511 ( 0.239 0.000 -0.552) 0.602 2.511 ( 0.239 0.000 0.552) 0.602 2.524 ( -0.792 0.000 -2.158) 2.299 2.524 ( -0.792 0.000 2.158) 2.299 2.612 ( -0.766 0.000 -1.643) 1.813 2.612 ( -0.766 0.000 1.643) 1.813 2.669 ( 0.090 0.000 -0.482) 0.490 2.669 ( 0.090 0.000 0.482) 0.490 2.771 ( 2.042 0.000 -1.364) 2.456 2.771 ( 2.042 0.000 1.364) 2.456 2.818 ( 0.757 0.000 -1.024) 1.273 2.818 ( 0.757 0.000 1.024) 1.273 2.938 ( -0.201 0.000 -0.359) 0.412 2.938 ( -0.201 0.000 0.359) 0.412 2.974 ( 0.437 0.000 -3.201) 3.231 2.974 ( 0.437 0.000 3.201) 3.231 3.095 ( -0.460 0.000 -0.201) 0.502 3.095 ( -0.460 0.000 0.201) 0.502 5.383 ( 0.432 0.000 -0.207) 0.480 5.383 ( 0.432 0.000 0.207) 0.480 5.408 ( -0.280 0.000 -0.200) 0.344 5.408 ( -0.280 0.000 0.200) 0.344 6.141 ( -0.627 0.000 -0.245) 0.673 6.141 ( -0.627 0.000 0.245) 0.673 6.332 ( 0.986 0.000 -1.066) 1.452 6.332 ( 0.986 0.000 1.066) 1.452 6.685 ( 1.373 0.000 -0.831) 1.605 6.685 ( 1.373 0.000 0.831) 1.605 6.798 ( -0.105 0.000 -0.013) 0.106 6.798 ( -0.105 0.000 0.013) 0.106 6.852 ( -2.632 0.000 -1.344) 2.955 6.852 ( -2.632 0.000 1.344) 2.955 6.977 ( 0.054 0.000 -0.075) 0.093 6.977 ( 0.054 0.000 0.075) 0.093 ======================= Grid point 76 (28/36) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 0.000 -0.000) 0.000 0.567 ( 0.000 0.000 0.000) 0.000 0.639 ( 0.000 0.000 -0.000) 0.000 0.639 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.807 ( -0.000 0.000 0.000) 0.000 0.807 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 -0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.928 ( -0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.191 ( -0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 -0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.235 ( -0.000 0.000 -0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 -0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 -0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 -0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 -0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.396 ( -0.000 0.000 -0.000) 0.000 1.396 ( -0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.525 ( -0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 -0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.542 ( -0.000 0.000 -0.000) 0.000 1.542 ( 0.000 0.000 -0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.843 ( -0.000 0.000 -0.000) 0.000 1.843 ( -0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.075 ( -0.000 0.000 -0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.100 ( -0.000 0.000 0.000) 0.000 2.129 ( -0.000 0.000 -0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.393 ( -0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.399 ( -0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 -0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 -0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 -0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 -0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 -0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 -0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 5.388 ( 0.000 0.000 0.000) 0.000 5.388 ( -0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 6.825 ( -0.000 0.000 0.000) 0.000 6.825 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 -0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 84 (29/36) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.000 4.442 -3.494) 5.652 0.475 ( 0.000 4.442 3.494) 5.652 0.548 ( 0.000 6.360 -2.868) 6.976 0.548 ( 0.000 6.360 2.868) 6.976 0.667 ( 0.000 0.372 -5.263) 5.276 0.667 ( 0.000 0.372 5.263) 5.276 0.744 ( 0.000 1.190 -1.111) 1.628 0.744 ( 0.000 1.190 1.111) 1.628 0.782 ( 0.000 3.319 -1.328) 3.575 0.782 ( 0.000 3.319 1.328) 3.575 0.887 ( 0.000 3.799 -8.619) 9.419 0.887 ( 0.000 3.799 8.619) 9.419 0.918 ( 0.000 -1.020 -5.760) 5.849 0.918 ( 0.000 -1.020 5.760) 5.849 0.949 ( 0.000 -0.100 -0.861) 0.867 0.949 ( 0.000 -0.100 0.861) 0.867 1.060 ( 0.000 0.115 -0.344) 0.363 1.060 ( 0.000 0.115 0.344) 0.363 1.108 ( 0.000 -0.491 -1.681) 1.751 1.108 ( 0.000 -0.491 1.681) 1.751 1.170 ( 0.000 -0.141 -1.605) 1.611 1.170 ( 0.000 -0.141 1.605) 1.611 1.198 ( 0.000 2.464 -0.956) 2.643 1.198 ( 0.000 2.464 0.956) 2.643 1.251 ( 0.000 1.896 -1.832) 2.636 1.251 ( 0.000 1.896 1.832) 2.636 1.266 ( 0.000 0.738 -1.795) 1.941 1.266 ( 0.000 0.738 1.795) 1.941 1.290 ( 0.000 -0.772 -1.134) 1.371 1.290 ( 0.000 -0.772 1.134) 1.371 1.315 ( 0.000 1.374 -3.218) 3.499 1.315 ( 0.000 1.374 3.218) 3.499 1.352 ( 0.000 2.360 -0.107) 2.363 1.352 ( 0.000 2.360 0.107) 2.363 1.402 ( 0.000 0.858 -2.316) 2.470 1.402 ( 0.000 0.858 2.316) 2.470 1.445 ( 0.000 -0.534 -0.057) 0.537 1.445 ( 0.000 -0.534 0.057) 0.537 1.556 ( 0.000 -1.476 -0.440) 1.540 1.556 ( 0.000 -1.476 0.440) 1.540 1.582 ( 0.000 1.621 -1.156) 1.991 1.582 ( 0.000 1.621 1.156) 1.991 1.638 ( 0.000 0.211 -0.926) 0.950 1.638 ( 0.000 0.211 0.926) 0.950 1.693 ( 0.000 -3.741 -1.298) 3.960 1.693 ( 0.000 -3.741 1.298) 3.960 1.758 ( 0.000 -2.420 -0.093) 2.421 1.758 ( 0.000 -2.420 0.093) 2.421 1.803 ( 0.000 -0.445 -0.670) 0.804 1.803 ( 0.000 -0.445 0.670) 0.804 1.894 ( 0.000 -1.160 -1.839) 2.174 1.894 ( 0.000 -1.160 1.839) 2.174 1.899 ( 0.000 0.206 -1.563) 1.577 1.899 ( 0.000 0.206 1.563) 1.577 1.950 ( 0.000 1.029 -1.001) 1.436 1.950 ( 0.000 1.029 1.001) 1.436 1.964 ( 0.000 -1.012 -0.831) 1.309 1.964 ( 0.000 -1.012 0.831) 1.309 2.090 ( 0.000 1.736 -0.542) 1.819 2.090 ( 0.000 1.736 0.542) 1.819 2.167 ( 0.000 -4.249 -1.650) 4.558 2.167 ( 0.000 -4.249 1.650) 4.558 2.245 ( 0.000 0.026 -0.405) 0.406 2.245 ( 0.000 0.026 0.405) 0.406 2.262 ( 0.000 -1.547 -0.679) 1.689 2.262 ( 0.000 -1.547 0.679) 1.689 2.318 ( 0.000 -0.589 -0.886) 1.064 2.318 ( 0.000 -0.589 0.886) 1.064 2.357 ( 0.000 -0.732 -0.156) 0.748 2.357 ( 0.000 -0.732 0.156) 0.748 2.401 ( 0.000 0.946 -0.997) 1.375 2.401 ( 0.000 0.946 0.997) 1.375 2.471 ( 0.000 -2.484 -0.287) 2.500 2.471 ( 0.000 -2.484 0.287) 2.500 2.494 ( 0.000 1.542 -0.694) 1.691 2.494 ( 0.000 1.542 0.694) 1.691 2.633 ( 0.000 0.574 -0.502) 0.763 2.633 ( 0.000 0.574 0.502) 0.763 2.649 ( 0.000 1.749 -1.234) 2.141 2.649 ( 0.000 1.749 1.234) 2.141 2.665 ( 0.000 0.999 -1.643) 1.923 2.665 ( 0.000 0.999 1.643) 1.923 2.716 ( 0.000 -1.963 -0.263) 1.981 2.716 ( 0.000 -1.963 0.263) 1.981 2.810 ( 0.000 0.193 -0.292) 0.350 2.810 ( 0.000 0.193 0.292) 0.350 2.866 ( 0.000 0.366 -1.400) 1.447 2.866 ( 0.000 0.366 1.400) 1.447 2.973 ( 0.000 1.251 -3.370) 3.594 2.973 ( 0.000 1.251 3.370) 3.594 3.070 ( 0.000 -3.806 -0.930) 3.918 3.070 ( 0.000 -3.806 0.930) 3.918 5.385 ( 0.000 1.092 -0.047) 1.093 5.385 ( 0.000 1.092 0.047) 1.093 5.416 ( 0.000 0.241 -0.123) 0.270 5.416 ( 0.000 0.241 0.123) 0.270 6.173 ( 0.000 0.646 -0.017) 0.646 6.173 ( 0.000 0.646 0.017) 0.646 6.266 ( 0.000 -1.774 -0.490) 1.840 6.266 ( 0.000 -1.774 0.490) 1.840 6.646 ( 0.000 -0.193 -0.473) 0.511 6.646 ( 0.000 -0.193 0.473) 0.511 6.745 ( 0.000 -3.605 -1.333) 3.844 6.745 ( 0.000 -3.605 1.333) 3.844 6.950 ( 0.000 1.219 -0.587) 1.353 6.950 ( 0.000 1.219 0.587) 1.353 7.050 ( 0.000 4.516 -2.066) 4.966 7.050 ( 0.000 4.516 2.066) 4.966 ======================= Grid point 86 (30/36) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 3.659 4.462 -4.953) 7.605 0.516 ( 3.659 4.462 4.953) 7.605 0.550 ( 1.136 4.900 -2.538) 5.634 0.550 ( 1.136 4.900 2.538) 5.634 0.700 ( 1.985 0.443 -4.111) 4.587 0.700 ( 1.985 0.443 4.111) 4.587 0.740 ( -0.560 1.991 -2.394) 3.164 0.740 ( -0.560 1.991 2.394) 3.164 0.805 ( 3.577 1.425 -1.513) 4.137 0.805 ( 3.577 1.425 1.513) 4.137 0.926 ( 3.138 2.177 -6.240) 7.316 0.926 ( 3.138 2.177 6.240) 7.316 0.940 ( 2.413 -2.263 -2.474) 4.131 0.940 ( 2.413 -2.263 2.474) 4.131 0.984 ( 2.843 1.205 -2.800) 4.169 0.984 ( 2.843 1.205 2.800) 4.169 1.052 ( -0.763 0.048 -0.962) 1.229 1.052 ( -0.763 0.048 0.962) 1.229 1.112 ( -0.726 -1.579 -0.753) 1.894 1.112 ( -0.726 -1.579 0.753) 1.894 1.148 ( -1.429 0.296 -2.887) 3.235 1.148 ( -1.429 0.296 2.887) 3.235 1.187 ( -0.516 2.368 -1.481) 2.841 1.187 ( -0.516 2.368 1.481) 2.841 1.241 ( -0.798 1.115 -1.315) 1.899 1.241 ( -0.798 1.115 1.315) 1.899 1.257 ( -1.542 0.185 -1.914) 2.465 1.257 ( -1.542 0.185 1.914) 2.465 1.286 ( 0.964 0.886 -1.826) 2.247 1.286 ( 0.964 0.886 1.826) 2.247 1.313 ( -0.491 0.975 -1.877) 2.171 1.313 ( -0.491 0.975 1.877) 2.171 1.365 ( 1.312 2.278 -0.772) 2.740 1.365 ( 1.312 2.278 0.772) 2.740 1.407 ( 0.548 2.325 -3.433) 4.182 1.407 ( 0.548 2.325 3.433) 4.182 1.441 ( -0.119 0.522 -0.918) 1.063 1.441 ( -0.119 0.522 0.918) 1.063 1.545 ( -1.654 -1.229 -0.644) 2.159 1.545 ( -1.654 -1.229 0.644) 2.159 1.580 ( -0.379 0.231 -1.987) 2.036 1.580 ( -0.379 0.231 1.987) 2.036 1.625 ( -1.410 0.285 -1.226) 1.890 1.625 ( -1.410 0.285 1.226) 1.890 1.673 ( -0.804 -1.454 -1.800) 2.449 1.673 ( -0.804 -1.454 1.800) 2.449 1.742 ( -1.516 -1.500 -0.710) 2.248 1.742 ( -1.516 -1.500 0.710) 2.248 1.834 ( -0.214 -0.495 -0.917) 1.064 1.834 ( -0.214 -0.495 0.917) 1.064 1.882 ( 0.949 -2.132 -2.021) 3.087 1.882 ( 0.949 -2.132 2.021) 3.087 1.909 ( 0.919 -0.082 -1.186) 1.503 1.909 ( 0.919 -0.082 1.186) 1.503 1.955 ( 0.900 1.413 -2.374) 2.905 1.955 ( 0.900 1.413 2.374) 2.905 1.978 ( 1.295 0.069 -1.318) 1.849 1.978 ( 1.295 0.069 1.318) 1.849 2.084 ( -0.732 0.330 -2.122) 2.269 2.084 ( -0.732 0.330 2.122) 2.269 2.175 ( -0.024 -1.538 -1.328) 2.032 2.175 ( -0.024 -1.538 1.328) 2.032 2.214 ( -2.710 -0.569 -0.579) 2.829 2.214 ( -2.710 -0.569 0.579) 2.829 2.270 ( 0.625 -2.077 -1.052) 2.411 2.270 ( 0.625 -2.077 1.052) 2.411 2.321 ( 0.439 -0.499 -0.589) 0.888 2.321 ( 0.439 -0.499 0.589) 0.888 2.370 ( 0.847 0.008 -0.175) 0.865 2.370 ( 0.847 0.008 0.175) 0.865 2.408 ( 1.237 -0.142 -0.130) 1.252 2.408 ( 1.237 -0.142 0.130) 1.252 2.464 ( -1.138 -0.438 -1.406) 1.861 2.464 ( -1.138 -0.438 1.406) 1.861 2.488 ( -0.453 0.652 -1.128) 1.379 2.488 ( -0.453 0.652 1.128) 1.379 2.586 ( -2.888 1.071 -1.863) 3.599 2.586 ( -2.888 1.071 1.863) 3.599 2.645 ( -1.108 1.145 -3.131) 3.513 2.645 ( -1.108 1.145 3.131) 3.513 2.664 ( -0.069 -0.569 -2.115) 2.192 2.664 ( -0.069 -0.569 2.115) 2.192 2.738 ( 1.595 -0.525 -0.963) 1.936 2.738 ( 1.595 -0.525 0.963) 1.936 2.800 ( -0.219 1.042 -0.461) 1.160 2.800 ( -0.219 1.042 0.461) 1.160 2.896 ( 1.715 -2.434 -0.690) 3.056 2.896 ( 1.715 -2.434 0.690) 3.056 2.962 ( -1.011 -0.077 -2.784) 2.963 2.962 ( -1.011 -0.077 2.784) 2.963 3.074 ( 0.432 -3.013 -1.433) 3.364 3.074 ( 0.432 -3.013 1.433) 3.364 5.387 ( 0.237 1.059 -0.075) 1.088 5.387 ( 0.237 1.059 0.075) 1.088 5.416 ( -0.075 0.309 -0.114) 0.338 5.416 ( -0.075 0.309 0.114) 0.338 6.163 ( -0.829 0.750 -0.128) 1.125 6.163 ( -0.829 0.750 0.128) 1.125 6.281 ( 1.207 -2.326 -0.904) 2.772 6.281 ( 1.207 -2.326 0.904) 2.772 6.657 ( 1.033 -0.265 -0.538) 1.195 6.657 ( 1.033 -0.265 0.538) 1.195 6.743 ( -0.220 -3.483 -1.348) 3.741 6.743 ( -0.220 -3.483 1.348) 3.741 6.944 ( -0.682 2.033 -0.560) 2.217 6.944 ( -0.682 2.033 0.560) 2.217 7.029 ( -1.767 4.050 -1.005) 4.532 7.029 ( -1.767 4.050 1.005) 4.532 ======================= Grid point 88 (31/36) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 1.867 3.564 -2.975) 5.003 0.570 ( 1.867 3.564 2.975) 5.003 0.606 ( 3.495 0.908 -3.440) 4.987 0.606 ( 3.495 0.908 3.440) 4.987 0.702 ( 1.036 2.211 -0.394) 2.474 0.702 ( 1.036 2.211 0.394) 2.474 0.793 ( 4.383 1.917 -4.859) 6.819 0.793 ( 4.383 1.917 4.859) 6.819 0.864 ( 1.721 0.752 -0.288) 1.900 0.864 ( 1.721 0.752 0.288) 1.900 0.936 ( -3.303 0.430 -1.591) 3.692 0.936 ( -3.303 0.430 1.591) 3.692 0.973 ( 0.576 -1.040 -2.053) 2.372 0.973 ( 0.576 -1.040 2.053) 2.372 1.011 ( 0.115 -0.663 -1.694) 1.822 1.011 ( 0.115 -0.663 1.694) 1.822 1.064 ( -0.636 -1.788 -1.617) 2.493 1.064 ( -0.636 -1.788 1.617) 2.493 1.093 ( 1.031 -0.606 -2.626) 2.886 1.093 ( 1.031 -0.606 2.626) 2.886 1.144 ( 1.949 -0.962 -1.639) 2.722 1.144 ( 1.949 -0.962 1.639) 2.722 1.197 ( 1.572 2.323 -1.963) 3.424 1.197 ( 1.572 2.323 1.963) 3.424 1.224 ( -0.598 0.058 -0.423) 0.735 1.224 ( -0.598 0.058 0.423) 0.735 1.249 ( 0.730 -0.529 -3.267) 3.389 1.249 ( 0.730 -0.529 3.267) 3.389 1.300 ( -0.173 1.034 -1.534) 1.858 1.300 ( -0.173 1.034 1.534) 1.858 1.328 ( 2.668 2.924 -2.774) 4.834 1.328 ( 2.668 2.924 2.774) 4.834 1.384 ( 0.348 0.281 -1.214) 1.293 1.384 ( 0.348 0.281 1.214) 1.293 1.418 ( 0.344 3.076 -2.207) 3.801 1.418 ( 0.344 3.076 2.207) 3.801 1.447 ( 0.359 2.800 -1.358) 3.133 1.447 ( 0.359 2.800 1.358) 3.133 1.498 ( -2.360 -1.407 -0.689) 2.833 1.498 ( -2.360 -1.407 0.689) 2.833 1.553 ( -2.895 -1.819 -1.798) 3.862 1.553 ( -2.895 -1.819 1.798) 3.862 1.596 ( -0.988 1.131 -0.999) 1.803 1.596 ( -0.988 1.131 0.999) 1.803 1.675 ( 0.204 2.433 -1.878) 3.080 1.675 ( 0.204 2.433 1.878) 3.080 1.720 ( -0.699 0.298 -1.197) 1.418 1.720 ( -0.699 0.298 1.197) 1.418 1.794 ( -1.576 0.016 -0.205) 1.590 1.794 ( -1.576 0.016 0.205) 1.590 1.883 ( -1.201 -0.272 -0.355) 1.282 1.883 ( -1.201 -0.272 0.355) 1.282 1.937 ( -0.788 0.272 -1.117) 1.394 1.937 ( -0.788 0.272 1.117) 1.394 1.987 ( 3.188 0.456 -1.329) 3.484 1.987 ( 3.188 0.456 1.329) 3.484 2.018 ( 3.255 0.052 -2.851) 4.327 2.018 ( 3.255 0.052 2.851) 4.327 2.073 ( 0.258 0.689 -1.823) 1.966 2.073 ( 0.258 0.689 1.823) 1.966 2.151 ( -2.673 -0.378 -1.097) 2.914 2.151 ( -2.673 -0.378 1.097) 2.914 2.163 ( -2.344 -0.888 -0.780) 2.625 2.163 ( -2.344 -0.888 0.780) 2.625 2.264 ( -1.379 0.395 -0.764) 1.625 2.264 ( -1.379 0.395 0.764) 1.625 2.340 ( 1.739 -1.769 -0.247) 2.493 2.340 ( 1.739 -1.769 0.247) 2.493 2.386 ( 0.764 0.265 -0.274) 0.853 2.386 ( 0.764 0.265 0.274) 0.853 2.427 ( -1.276 0.938 -0.683) 1.724 2.427 ( -1.276 0.938 0.683) 1.724 2.454 ( 1.737 -2.509 -1.009) 3.214 2.454 ( 1.737 -2.509 1.009) 3.214 2.476 ( -0.777 0.948 -0.850) 1.492 2.476 ( -0.777 0.948 0.850) 1.492 2.548 ( -1.110 1.223 -2.282) 2.816 2.548 ( -1.110 1.223 2.282) 2.816 2.622 ( -1.113 0.459 -1.188) 1.691 2.622 ( -1.113 0.459 1.188) 1.691 2.668 ( 0.362 -0.765 -1.020) 1.326 2.668 ( 0.362 -0.765 1.020) 1.326 2.747 ( -0.308 -3.355 -1.993) 3.915 2.747 ( -0.308 -3.355 1.993) 3.915 2.817 ( 1.622 2.028 -0.202) 2.604 2.817 ( 1.622 2.028 0.202) 2.604 2.907 ( -0.419 -4.992 -0.788) 5.071 2.907 ( -0.419 -4.992 0.788) 5.071 2.945 ( -0.645 -0.605 -1.255) 1.536 2.945 ( -0.645 -0.605 1.255) 1.536 3.083 ( 0.333 -1.919 -1.239) 2.308 3.083 ( 0.333 -1.919 1.239) 2.308 5.393 ( 0.349 0.944 -0.153) 1.018 5.393 ( 0.349 0.944 0.153) 1.018 5.413 ( -0.182 0.464 -0.169) 0.526 5.413 ( -0.182 0.464 0.169) 0.526 6.149 ( -0.606 0.852 -0.188) 1.062 6.149 ( -0.606 0.852 0.188) 1.062 6.300 ( 0.734 -3.022 -0.719) 3.192 6.300 ( 0.734 -3.022 0.719) 3.192 6.679 ( 1.188 -0.509 -0.741) 1.490 6.679 ( 1.188 -0.509 0.741) 1.490 6.736 ( -0.456 -3.200 -1.216) 3.453 6.736 ( -0.456 -3.200 1.216) 3.453 6.925 ( -1.098 4.152 -0.240) 4.302 6.925 ( -1.098 4.152 0.240) 4.302 7.003 ( -0.840 2.311 -0.221) 2.469 7.003 ( -0.840 2.311 0.221) 2.469 ======================= Grid point 90 (32/36) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -0.000 1.591 -0.000) 1.591 0.585 ( -0.000 1.591 0.000) 1.591 0.636 ( 0.000 -0.185 -0.000) 0.185 0.636 ( 0.000 -0.185 0.000) 0.185 0.757 ( 0.000 3.646 0.000) 3.646 0.757 ( 0.000 3.646 0.000) 3.646 0.813 ( -0.000 0.126 -0.000) 0.126 0.813 ( 0.000 0.126 0.000) 0.126 0.880 ( 0.000 2.578 -0.000) 2.578 0.880 ( 0.000 2.578 0.000) 2.578 0.901 ( -0.000 -0.647 0.000) 0.647 0.901 ( 0.000 -0.647 0.000) 0.647 0.956 ( -0.000 1.388 -0.000) 1.388 0.956 ( -0.000 1.388 0.000) 1.388 1.010 ( -0.000 -0.623 0.000) 0.623 1.010 ( 0.000 -0.623 0.000) 0.623 1.052 ( 0.000 -0.164 0.000) 0.164 1.052 ( 0.000 -0.164 0.000) 0.164 1.096 ( 0.000 -4.870 -0.000) 4.870 1.096 ( 0.000 -4.870 0.000) 4.870 1.188 ( -0.000 1.213 -0.000) 1.213 1.188 ( -0.000 1.213 0.000) 1.213 1.211 ( 0.000 -1.188 0.000) 1.188 1.211 ( 0.000 -1.188 0.000) 1.188 1.221 ( 0.000 0.979 -0.000) 0.979 1.221 ( 0.000 0.979 0.000) 0.979 1.274 ( 0.000 0.168 0.000) 0.168 1.274 ( 0.000 0.168 0.000) 0.168 1.306 ( 0.000 -0.282 -0.000) 0.282 1.306 ( -0.000 -0.282 0.000) 0.282 1.357 ( 0.000 -1.023 0.000) 1.023 1.357 ( 0.000 -1.023 0.000) 1.023 1.369 ( 0.000 1.219 0.000) 1.219 1.369 ( -0.000 1.219 -0.000) 1.219 1.430 ( 0.000 3.330 -0.000) 3.330 1.430 ( 0.000 3.330 0.000) 3.330 1.438 ( -0.000 2.587 -0.000) 2.587 1.438 ( -0.000 2.587 0.000) 2.587 1.489 ( 0.000 -1.915 -0.000) 1.915 1.489 ( 0.000 -1.915 0.000) 1.915 1.507 ( 0.000 -0.010 0.000) 0.010 1.507 ( 0.000 -0.010 0.000) 0.010 1.593 ( 0.000 2.768 0.000) 2.768 1.593 ( 0.000 2.768 0.000) 2.768 1.668 ( 0.000 3.607 0.000) 3.607 1.668 ( 0.000 3.607 0.000) 3.607 1.709 ( 0.000 1.887 -0.000) 1.887 1.709 ( 0.000 1.887 0.000) 1.887 1.806 ( 0.000 -0.476 0.000) 0.476 1.806 ( 0.000 -0.476 0.000) 0.476 1.851 ( -0.000 0.064 0.000) 0.064 1.851 ( -0.000 0.064 0.000) 0.064 1.915 ( 0.000 2.763 0.000) 2.763 1.915 ( 0.000 2.763 0.000) 2.763 2.032 ( 0.000 0.505 -0.000) 0.505 2.032 ( 0.000 0.505 0.000) 0.505 2.074 ( 0.000 -2.450 -0.000) 2.450 2.074 ( 0.000 -2.450 0.000) 2.450 2.079 ( 0.000 1.128 -0.000) 1.128 2.079 ( -0.000 1.128 0.000) 1.128 2.118 ( -0.000 -0.459 -0.000) 0.459 2.118 ( -0.000 -0.459 0.000) 0.459 2.121 ( 0.000 -0.694 -0.000) 0.694 2.121 ( 0.000 -0.694 0.000) 0.694 2.244 ( 0.000 2.455 0.000) 2.455 2.244 ( 0.000 2.455 0.000) 2.455 2.372 ( -0.000 -1.933 -0.000) 1.933 2.372 ( -0.000 -1.933 0.000) 1.933 2.380 ( 0.000 -0.880 -0.000) 0.880 2.380 ( 0.000 -0.880 0.000) 0.880 2.414 ( 0.000 0.716 -0.000) 0.716 2.414 ( 0.000 0.716 0.000) 0.716 2.462 ( 0.000 1.200 -0.000) 1.200 2.462 ( 0.000 1.200 0.000) 1.200 2.476 ( 0.000 -2.386 -0.000) 2.386 2.476 ( -0.000 -2.386 0.000) 2.386 2.541 ( 0.000 1.104 -0.000) 1.104 2.541 ( 0.000 1.104 0.000) 1.104 2.611 ( 0.000 0.266 -0.000) 0.266 2.611 ( 0.000 0.266 0.000) 0.266 2.671 ( 0.000 0.339 0.000) 0.339 2.671 ( 0.000 0.339 0.000) 0.339 2.744 ( 0.000 -6.284 -0.000) 6.284 2.744 ( 0.000 -6.284 0.000) 6.284 2.836 ( 0.000 2.586 0.000) 2.586 2.836 ( 0.000 2.586 0.000) 2.586 2.898 ( -0.000 -6.091 -0.000) 6.091 2.898 ( -0.000 -6.091 0.000) 6.091 2.939 ( 0.000 -0.371 -0.000) 0.371 2.939 ( 0.000 -0.371 0.000) 0.371 3.086 ( 0.000 -1.430 -0.000) 1.430 3.086 ( 0.000 -1.430 0.000) 1.430 5.397 ( 0.000 0.843 0.000) 0.843 5.397 ( 0.000 0.843 0.000) 0.843 5.411 ( -0.000 0.575 0.000) 0.575 5.411 ( 0.000 0.575 0.000) 0.575 6.143 ( -0.000 0.887 0.000) 0.887 6.143 ( 0.000 0.887 0.000) 0.887 6.307 ( 0.000 -3.257 0.000) 3.257 6.307 ( 0.000 -3.257 0.000) 3.257 6.692 ( 0.000 -0.666 -0.000) 0.666 6.692 ( 0.000 -0.666 0.000) 0.666 6.730 ( 0.000 -3.048 -0.000) 3.048 6.730 ( -0.000 -3.048 0.000) 3.048 6.913 ( 0.000 5.043 0.000) 5.043 6.913 ( 0.000 5.043 0.000) 5.043 6.996 ( 0.000 1.523 -0.000) 1.523 6.996 ( 0.000 1.523 0.000) 1.523 ======================= Grid point 98 (33/36) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 3.017 -1.037) 3.190 0.557 ( 0.000 3.017 1.037) 3.190 0.620 ( 0.000 2.053 -3.372) 3.948 0.620 ( 0.000 2.053 3.372) 3.948 0.680 ( 0.000 0.394 -1.296) 1.354 0.680 ( 0.000 0.394 1.296) 1.354 0.765 ( 0.000 1.141 -1.390) 1.799 0.765 ( 0.000 1.141 1.390) 1.799 0.808 ( 0.000 -0.342 -3.921) 3.936 0.808 ( 0.000 -0.342 3.921) 3.936 0.844 ( 0.000 -1.667 -2.560) 3.055 0.844 ( 0.000 -1.667 2.560) 3.055 0.898 ( 0.000 -2.945 -3.527) 4.595 0.898 ( 0.000 -2.945 3.527) 4.595 1.054 ( 0.000 2.306 -0.840) 2.455 1.054 ( 0.000 2.306 0.840) 2.455 1.096 ( 0.000 1.499 -2.632) 3.028 1.096 ( 0.000 1.499 2.632) 3.028 1.120 ( 0.000 4.121 -2.483) 4.811 1.120 ( 0.000 4.121 2.483) 4.811 1.174 ( 0.000 0.329 -1.037) 1.088 1.174 ( 0.000 0.329 1.037) 1.088 1.222 ( 0.000 0.800 -0.457) 0.921 1.222 ( 0.000 0.800 0.457) 0.921 1.267 ( 0.000 -0.993 -1.235) 1.585 1.267 ( 0.000 -0.993 1.235) 1.585 1.282 ( 0.000 1.057 -1.323) 1.693 1.282 ( 0.000 1.057 1.323) 1.693 1.318 ( 0.000 4.333 -2.245) 4.880 1.318 ( 0.000 4.333 2.245) 4.880 1.342 ( 0.000 0.512 -0.466) 0.692 1.342 ( 0.000 0.512 0.466) 0.692 1.399 ( 0.000 1.616 -0.995) 1.898 1.399 ( 0.000 1.616 0.995) 1.898 1.418 ( 0.000 1.132 -0.187) 1.148 1.418 ( 0.000 1.132 0.187) 1.148 1.466 ( 0.000 1.992 -1.410) 2.440 1.466 ( 0.000 1.992 1.410) 2.440 1.520 ( 0.000 -3.444 -0.675) 3.510 1.520 ( 0.000 -3.444 0.675) 3.510 1.581 ( 0.000 -1.712 -0.856) 1.914 1.581 ( 0.000 -1.712 0.856) 1.914 1.641 ( 0.000 2.936 -0.324) 2.954 1.641 ( 0.000 2.936 0.324) 2.954 1.649 ( 0.000 -1.055 -1.708) 2.008 1.649 ( 0.000 -1.055 1.708) 2.008 1.718 ( 0.000 -1.147 -0.220) 1.167 1.718 ( 0.000 -1.147 0.220) 1.167 1.745 ( 0.000 -5.899 -0.624) 5.932 1.745 ( 0.000 -5.899 0.624) 5.932 1.871 ( 0.000 -0.636 -0.826) 1.042 1.871 ( 0.000 -0.636 0.826) 1.042 1.890 ( 0.000 -2.086 -0.199) 2.095 1.890 ( 0.000 -2.086 0.199) 2.095 1.924 ( 0.000 0.171 -0.392) 0.427 1.924 ( 0.000 0.171 0.392) 0.427 2.010 ( 0.000 3.471 -1.106) 3.643 2.010 ( 0.000 3.471 1.106) 3.643 2.070 ( 0.000 -2.714 -1.561) 3.131 2.070 ( 0.000 -2.714 1.561) 3.131 2.158 ( 0.000 1.904 -0.871) 2.093 2.158 ( 0.000 1.904 0.871) 2.093 2.245 ( 0.000 -0.450 -0.435) 0.626 2.245 ( 0.000 -0.450 0.435) 0.626 2.247 ( 0.000 0.202 -0.262) 0.331 2.247 ( 0.000 0.202 0.262) 0.331 2.307 ( 0.000 -0.718 -0.098) 0.725 2.307 ( 0.000 -0.718 0.098) 0.725 2.331 ( 0.000 -1.399 -0.558) 1.506 2.331 ( 0.000 -1.399 0.558) 1.506 2.401 ( 0.000 -0.472 -0.283) 0.550 2.401 ( 0.000 -0.472 0.283) 0.550 2.451 ( 0.000 -0.171 -0.051) 0.179 2.451 ( 0.000 -0.171 0.051) 0.179 2.541 ( 0.000 2.790 -0.245) 2.801 2.541 ( 0.000 2.790 0.245) 2.801 2.600 ( 0.000 -2.421 -0.537) 2.480 2.600 ( 0.000 -2.421 0.537) 2.480 2.667 ( 0.000 0.475 -0.342) 0.585 2.667 ( 0.000 0.475 0.342) 0.585 2.681 ( 0.000 -0.945 -1.152) 1.490 2.681 ( 0.000 -0.945 1.152) 1.490 2.731 ( 0.000 3.335 -0.187) 3.340 2.731 ( 0.000 3.335 0.187) 3.340 2.798 ( 0.000 -1.201 -0.226) 1.222 2.798 ( 0.000 -1.201 0.226) 1.222 2.887 ( 0.000 1.076 -0.564) 1.215 2.887 ( 0.000 1.076 0.564) 1.215 2.972 ( 0.000 -0.584 -3.415) 3.465 2.972 ( 0.000 -0.584 3.415) 3.465 2.993 ( 0.000 -3.270 -1.641) 3.658 2.993 ( 0.000 -3.270 1.641) 3.658 5.407 ( 0.000 0.967 -0.009) 0.967 5.407 ( 0.000 0.967 0.009) 0.967 5.419 ( 0.000 -0.137 -0.041) 0.143 5.419 ( 0.000 -0.137 0.041) 0.143 6.193 ( 0.000 1.447 -0.137) 1.454 6.193 ( 0.000 1.447 0.137) 1.454 6.227 ( 0.000 -2.085 -0.324) 2.110 6.227 ( 0.000 -2.085 0.324) 2.110 6.643 ( 0.000 -0.053 -0.208) 0.215 6.643 ( 0.000 -0.053 0.208) 0.215 6.697 ( 0.000 -1.281 -0.700) 1.460 6.697 ( 0.000 -1.281 0.700) 1.460 6.973 ( 0.000 0.817 -0.226) 0.848 6.973 ( 0.000 0.817 0.226) 0.848 7.108 ( 0.000 1.493 -1.074) 1.839 7.108 ( 0.000 1.493 1.074) 1.839 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 2.503 1.915 -0.983) 3.301 0.592 ( 2.503 1.915 0.983) 3.301 0.626 ( 0.730 4.282 -4.330) 6.133 0.626 ( 0.730 4.282 4.330) 6.133 0.692 ( 0.916 -1.676 -3.269) 3.786 0.692 ( 0.916 -1.676 3.269) 3.786 0.778 ( 1.364 1.761 -3.743) 4.355 0.778 ( 1.364 1.761 3.743) 4.355 0.821 ( 3.267 -0.796 -5.862) 6.758 0.821 ( 3.267 -0.796 5.862) 6.758 0.880 ( 2.179 -0.950 -2.679) 3.582 0.880 ( 2.179 -0.950 2.679) 3.582 0.919 ( 1.873 -2.682 -2.994) 4.435 0.919 ( 1.873 -2.682 2.994) 4.435 1.044 ( -0.860 1.264 -1.874) 2.419 1.044 ( -0.860 1.264 1.874) 2.419 1.083 ( -1.772 1.934 -1.419) 2.982 1.083 ( -1.772 1.934 1.419) 2.982 1.095 ( -1.664 1.251 -0.819) 2.237 1.095 ( -1.664 1.251 0.819) 2.237 1.162 ( -1.356 0.485 -1.437) 2.035 1.162 ( -1.356 0.485 1.437) 2.035 1.212 ( -1.492 0.731 -0.952) 1.914 1.212 ( -1.492 0.731 0.952) 1.914 1.237 ( -0.491 -0.720 -0.838) 1.209 1.237 ( -0.491 -0.720 0.838) 1.209 1.263 ( -1.862 -0.122 -1.031) 2.131 1.263 ( -1.862 -0.122 1.031) 2.131 1.327 ( -0.992 0.739 -0.363) 1.289 1.327 ( -0.992 0.739 0.363) 1.289 1.353 ( 1.980 3.460 -2.719) 4.825 1.353 ( 1.980 3.460 2.719) 4.825 1.407 ( 0.591 2.295 -0.296) 2.388 1.407 ( 0.591 2.295 0.296) 2.388 1.451 ( 2.183 1.504 -2.602) 3.715 1.451 ( 2.183 1.504 2.602) 3.715 1.484 ( 2.030 2.949 -1.908) 4.056 1.484 ( 2.030 2.949 1.908) 4.056 1.525 ( -0.205 -0.824 -0.815) 1.177 1.525 ( -0.205 -0.824 0.815) 1.177 1.561 ( -2.569 -0.727 -1.094) 2.886 1.561 ( -2.569 -0.727 1.094) 2.886 1.611 ( -0.789 -2.556 -1.334) 2.989 1.611 ( -0.789 -2.556 1.334) 2.989 1.664 ( 1.379 1.547 -1.378) 2.488 1.664 ( 1.379 1.547 1.378) 2.488 1.716 ( -0.316 -2.174 -1.018) 2.421 1.716 ( -0.316 -2.174 1.018) 2.421 1.796 ( 3.953 -2.534 -0.816) 4.766 1.796 ( 3.953 -2.534 0.816) 4.766 1.851 ( -1.797 0.026 -0.824) 1.977 1.851 ( -1.797 0.026 0.824) 1.977 1.902 ( 0.959 -1.778 -1.047) 2.276 1.902 ( 0.959 -1.778 1.047) 2.276 1.949 ( 2.378 -0.386 -0.800) 2.538 1.949 ( 2.378 -0.386 0.800) 2.538 2.014 ( 0.599 2.786 -0.754) 2.948 2.014 ( 0.599 2.786 0.754) 2.948 2.064 ( -0.285 -2.105 -1.400) 2.543 2.064 ( -0.285 -2.105 1.400) 2.543 2.154 ( -0.647 -0.262 -0.740) 1.017 2.154 ( -0.647 -0.262 0.740) 1.017 2.226 ( -1.819 1.175 -0.652) 2.262 2.226 ( -1.819 1.175 0.652) 2.262 2.249 ( 0.404 0.609 -0.601) 0.946 2.249 ( 0.404 0.609 0.601) 0.946 2.306 ( 0.016 -1.553 -0.236) 1.570 2.306 ( 0.016 -1.553 0.236) 1.570 2.354 ( 1.932 -1.172 -1.148) 2.535 2.354 ( 1.932 -1.172 1.148) 2.535 2.409 ( 0.767 0.209 -0.383) 0.882 2.409 ( 0.767 0.209 0.383) 0.882 2.448 ( -0.251 -0.506 -0.325) 0.651 2.448 ( -0.251 -0.506 0.325) 0.651 2.537 ( -0.517 2.906 -0.697) 3.033 2.537 ( -0.517 2.906 0.697) 3.033 2.582 ( -1.557 -1.570 -0.802) 2.352 2.582 ( -1.557 -1.570 0.802) 2.352 2.640 ( -2.361 -0.523 -1.331) 2.760 2.640 ( -2.361 -0.523 1.331) 2.760 2.659 ( -1.113 0.027 -2.259) 2.518 2.659 ( -1.113 0.027 2.259) 2.518 2.758 ( 0.761 2.029 -0.849) 2.327 2.758 ( 0.761 2.029 0.849) 2.327 2.822 ( 1.392 0.319 -1.266) 1.908 2.822 ( 1.392 0.319 1.266) 1.908 2.850 ( -2.698 -1.866 -1.244) 3.509 2.850 ( -2.698 -1.866 1.244) 3.509 2.956 ( -0.898 0.623 -1.826) 2.128 2.956 ( -0.898 0.623 1.826) 2.128 3.004 ( 0.759 -3.757 -2.337) 4.490 3.004 ( 0.759 -3.757 2.337) 4.490 5.408 ( 0.158 0.930 -0.003) 0.943 5.408 ( 0.158 0.930 0.003) 0.943 5.419 ( 0.056 -0.078 -0.064) 0.115 5.419 ( 0.056 -0.078 0.064) 0.115 6.187 ( -0.509 1.782 -0.149) 1.859 6.187 ( -0.509 1.782 0.149) 1.859 6.230 ( 0.247 -2.653 -0.373) 2.691 6.230 ( 0.247 -2.653 0.373) 2.691 6.653 ( 0.888 -0.095 -0.240) 0.925 6.653 ( 0.888 -0.095 0.240) 0.925 6.697 ( -0.007 -1.219 -0.693) 1.402 6.697 ( -0.007 -1.219 0.693) 1.402 6.974 ( 0.203 0.967 -0.236) 1.016 6.974 ( 0.203 0.967 0.236) 1.016 7.086 ( -2.135 1.566 -0.710) 2.741 7.086 ( -2.135 1.566 0.710) 2.741 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.471 1.374 -0.792) 1.655 0.618 ( 0.471 1.374 0.792) 1.655 0.629 ( -0.233 0.742 -1.975) 2.122 0.629 ( -0.233 0.742 1.975) 2.122 0.743 ( 4.460 2.335 -1.058) 5.144 0.743 ( 4.460 2.335 1.058) 5.144 0.820 ( 2.596 0.514 -2.895) 3.922 0.820 ( 2.596 0.514 2.895) 3.922 0.893 ( 0.566 1.968 -0.761) 2.185 0.893 ( 0.566 1.968 0.761) 2.185 0.900 ( 2.356 -2.893 -2.766) 4.644 0.900 ( 2.356 -2.893 2.766) 4.644 0.947 ( 0.458 -2.561 -0.852) 2.738 0.947 ( 0.458 -2.561 0.852) 2.738 1.002 ( -3.129 -0.064 -1.897) 3.660 1.002 ( -3.129 -0.064 1.897) 3.660 1.050 ( -0.822 1.237 -1.209) 1.915 1.050 ( -0.822 1.237 1.209) 1.915 1.107 ( 0.706 1.488 -0.892) 1.873 1.107 ( 0.706 1.488 0.892) 1.873 1.136 ( 0.976 -0.435 -1.023) 1.479 1.136 ( 0.976 -0.435 1.023) 1.479 1.207 ( -0.108 -1.070 -1.542) 1.880 1.207 ( -0.108 -1.070 1.542) 1.880 1.226 ( 0.017 -0.263 -1.933) 1.951 1.226 ( 0.017 -0.263 1.933) 1.951 1.238 ( 0.287 0.105 -2.070) 2.092 1.238 ( 0.287 0.105 2.070) 2.092 1.310 ( -0.836 0.374 -0.669) 1.134 1.310 ( -0.836 0.374 0.669) 1.134 1.366 ( -0.869 -0.583 -0.492) 1.156 1.366 ( -0.869 -0.583 0.492) 1.156 1.409 ( -1.811 2.528 -0.687) 3.184 1.409 ( -1.811 2.528 0.687) 3.184 1.465 ( -2.890 -1.246 -0.153) 3.151 1.465 ( -2.890 -1.246 0.153) 3.151 1.480 ( -0.205 2.070 -1.000) 2.308 1.480 ( -0.205 2.070 1.000) 2.308 1.523 ( 1.039 0.983 -1.036) 1.766 1.523 ( 1.039 0.983 1.036) 1.766 1.545 ( 1.146 4.746 -2.060) 5.299 1.545 ( 1.146 4.746 2.060) 5.299 1.615 ( 1.112 -0.159 -0.673) 1.310 1.615 ( 1.112 -0.159 0.673) 1.310 1.707 ( 2.992 0.355 -1.959) 3.594 1.707 ( 2.992 0.355 1.959) 3.594 1.720 ( 0.826 -0.479 -2.002) 2.218 1.720 ( 0.826 -0.479 2.002) 2.218 1.805 ( -2.302 1.411 -0.945) 2.861 1.805 ( -2.302 1.411 0.945) 2.861 1.847 ( -0.123 -2.791 -0.280) 2.808 1.847 ( -0.123 -2.791 0.280) 2.808 1.926 ( 1.891 -0.015 -1.020) 2.149 1.926 ( 1.891 -0.015 1.020) 2.149 1.990 ( 1.389 -1.287 -1.019) 2.151 1.990 ( 1.389 -1.287 1.019) 2.151 2.041 ( 2.380 1.546 -0.897) 2.977 2.041 ( 2.380 1.546 0.897) 2.977 2.077 ( 1.857 -0.292 -0.744) 2.022 2.077 ( 1.857 -0.292 0.744) 2.022 2.129 ( -1.926 -1.090 -0.895) 2.388 2.129 ( -1.926 -1.090 0.895) 2.388 2.184 ( -2.632 2.085 -0.296) 3.371 2.184 ( -2.632 2.085 0.296) 3.371 2.265 ( 0.955 0.800 -0.240) 1.269 2.265 ( 0.955 0.800 0.240) 1.269 2.306 ( 0.244 -1.949 -0.630) 2.063 2.306 ( 0.244 -1.949 0.630) 2.063 2.387 ( 1.524 -0.121 -0.483) 1.603 2.387 ( 1.524 -0.121 0.483) 1.603 2.428 ( 0.942 0.245 -1.019) 1.410 2.428 ( 0.942 0.245 1.019) 1.410 2.445 ( 0.220 -0.457 -0.700) 0.865 2.445 ( 0.220 -0.457 0.700) 0.865 2.514 ( -2.197 2.969 -0.381) 3.713 2.514 ( -2.197 2.969 0.381) 3.713 2.558 ( -0.760 -0.451 -0.963) 1.307 2.558 ( -0.760 -0.451 0.963) 1.307 2.612 ( -0.373 -2.395 -0.349) 2.448 2.612 ( -0.373 -2.395 0.349) 2.448 2.638 ( -1.334 0.678 -1.595) 2.187 2.638 ( -1.334 0.678 1.595) 2.187 2.704 ( -4.682 -2.402 -0.584) 5.294 2.704 ( -4.682 -2.402 0.584) 5.294 2.820 ( 0.014 -1.061 -0.268) 1.095 2.820 ( 0.014 -1.061 0.268) 1.095 2.853 ( 0.476 -0.670 -0.125) 0.831 2.853 ( 0.476 -0.670 0.125) 0.831 2.949 ( 0.147 2.210 -0.793) 2.353 2.949 ( 0.147 2.210 0.793) 2.353 3.020 ( 0.880 -4.104 -1.523) 4.465 3.020 ( 0.880 -4.104 1.523) 4.465 5.412 ( 0.192 0.813 -0.031) 0.836 5.412 ( 0.192 0.813 0.031) 0.836 5.420 ( -0.003 0.067 -0.087) 0.110 5.420 ( -0.003 0.067 0.087) 0.110 6.178 ( -0.405 2.245 -0.127) 2.284 6.178 ( -0.405 2.245 0.127) 2.284 6.234 ( 0.117 -3.480 -0.255) 3.491 6.234 ( 0.117 -3.480 0.255) 3.491 6.671 ( 0.949 -0.219 -0.357) 1.037 6.671 ( 0.949 -0.219 0.357) 1.037 6.695 ( -0.199 -1.075 -0.636) 1.265 6.695 ( -0.199 -1.075 0.636) 1.265 6.981 ( 0.554 1.551 -0.241) 1.664 6.981 ( 0.554 1.551 0.241) 1.664 7.042 ( -2.227 1.287 -0.248) 2.584 7.042 ( -2.227 1.287 0.248) 2.584 ======================= Grid point 104 (36/36) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -0.000 1.411 -0.000) 1.411 0.616 ( -0.000 1.411 0.000) 1.411 0.633 ( 0.000 -0.308 -0.000) 0.308 0.633 ( 0.000 -0.308 0.000) 0.308 0.820 ( -0.000 1.020 0.000) 1.020 0.820 ( 0.000 1.020 0.000) 1.020 0.832 ( -0.000 2.779 0.000) 2.779 0.832 ( 0.000 2.779 -0.000) 2.779 0.877 ( 0.000 -0.601 0.000) 0.601 0.877 ( 0.000 -0.601 0.000) 0.601 0.917 ( 0.000 -0.079 -0.000) 0.079 0.917 ( 0.000 -0.079 0.000) 0.079 0.950 ( -0.000 -0.076 -0.000) 0.076 0.950 ( -0.000 -0.076 0.000) 0.076 0.979 ( 0.000 -4.485 -0.000) 4.485 0.979 ( 0.000 -4.485 0.000) 4.485 1.054 ( 0.000 2.893 -0.000) 2.893 1.054 ( 0.000 2.893 0.000) 2.893 1.074 ( -0.000 0.493 -0.000) 0.493 1.074 ( 0.000 0.493 0.000) 0.493 1.191 ( 0.000 -0.684 -0.000) 0.684 1.191 ( 0.000 -0.684 0.000) 0.684 1.193 ( 0.000 -0.581 -0.000) 0.581 1.193 ( -0.000 -0.581 0.000) 0.581 1.253 ( -0.000 1.543 0.000) 1.543 1.253 ( -0.000 1.543 0.000) 1.543 1.272 ( 0.000 -0.577 -0.000) 0.577 1.272 ( 0.000 -0.577 0.000) 0.577 1.300 ( -0.000 -0.330 0.000) 0.330 1.300 ( 0.000 -0.330 0.000) 0.330 1.302 ( 0.000 -1.435 -0.000) 1.435 1.302 ( 0.000 -1.435 0.000) 1.435 1.389 ( -0.000 0.514 0.000) 0.514 1.389 ( 0.000 0.514 0.000) 0.514 1.418 ( 0.000 -2.604 0.000) 2.604 1.418 ( 0.000 -2.604 0.000) 2.604 1.501 ( -0.000 1.573 0.000) 1.573 1.501 ( -0.000 1.573 0.000) 1.573 1.515 ( -0.000 0.207 0.000) 0.207 1.515 ( 0.000 0.207 0.000) 0.207 1.564 ( 0.000 7.730 -0.000) 7.730 1.564 ( 0.000 7.730 0.000) 7.730 1.640 ( 0.000 0.528 -0.000) 0.528 1.640 ( 0.000 0.528 0.000) 0.528 1.725 ( 0.000 2.574 0.000) 2.574 1.725 ( 0.000 2.575 0.000) 2.575 1.746 ( -0.000 1.553 -0.000) 1.553 1.746 ( 0.000 1.553 0.000) 1.553 1.795 ( 0.000 -0.768 -0.000) 0.768 1.795 ( 0.000 -0.768 0.000) 0.768 1.816 ( -0.000 -3.684 -0.000) 3.684 1.816 ( -0.000 -3.684 0.000) 3.684 1.950 ( 0.000 1.685 0.000) 1.685 1.950 ( 0.000 1.685 0.000) 1.685 2.002 ( 0.000 -3.024 -0.000) 3.024 2.002 ( 0.000 -3.024 0.000) 3.024 2.077 ( 0.000 1.810 -0.000) 1.810 2.077 ( 0.000 1.810 0.000) 1.810 2.098 ( 0.000 -0.599 -0.000) 0.599 2.098 ( -0.000 -0.599 0.000) 0.599 2.126 ( -0.000 1.252 -0.000) 1.252 2.126 ( -0.000 1.252 0.000) 1.252 2.129 ( 0.000 1.651 -0.000) 1.651 2.129 ( 0.000 1.651 0.000) 1.651 2.272 ( 0.000 1.165 -0.000) 1.165 2.272 ( 0.000 1.165 0.000) 1.165 2.314 ( 0.000 -3.276 -0.000) 3.276 2.314 ( 0.000 -3.276 0.000) 3.276 2.409 ( -0.000 3.263 -0.000) 3.263 2.409 ( -0.000 3.263 0.000) 3.263 2.431 ( 0.000 1.337 -0.000) 1.337 2.431 ( 0.000 1.337 0.000) 1.337 2.463 ( -0.000 0.041 -0.000) 0.041 2.463 ( -0.000 0.041 0.000) 0.041 2.473 ( 0.000 -0.368 -0.000) 0.368 2.473 ( 0.000 -0.368 0.000) 0.368 2.552 ( 0.000 0.434 0.000) 0.434 2.552 ( 0.000 0.434 0.000) 0.434 2.612 ( 0.000 -5.696 -0.000) 5.696 2.612 ( 0.000 -5.696 0.000) 5.696 2.619 ( 0.000 0.339 0.000) 0.339 2.619 ( 0.000 0.339 0.000) 0.339 2.657 ( 0.000 -2.481 -0.000) 2.481 2.657 ( 0.000 -2.481 0.000) 2.481 2.820 ( 0.000 -0.310 0.000) 0.310 2.820 ( 0.000 -0.310 0.000) 0.310 2.855 ( -0.000 -1.900 0.000) 1.900 2.855 ( 0.000 -1.900 0.000) 1.900 2.953 ( 0.000 3.173 -0.000) 3.173 2.953 ( 0.000 3.173 0.000) 3.173 3.030 ( 0.000 -4.030 -0.000) 4.030 3.030 ( 0.000 -4.030 0.000) 4.030 5.414 ( 0.000 0.722 0.000) 0.722 5.414 ( 0.000 0.722 0.000) 0.722 5.420 ( -0.000 0.164 0.000) 0.164 5.420 ( 0.000 0.164 0.000) 0.164 6.174 ( 0.000 2.430 0.000) 2.430 6.174 ( 0.000 2.430 0.000) 2.430 6.235 ( 0.000 -3.806 0.000) 3.806 6.235 ( 0.000 -3.806 0.000) 3.806 6.683 ( 0.000 -0.168 -0.000) 0.168 6.683 ( 0.000 -0.168 0.000) 0.168 6.691 ( -0.000 -1.124 -0.000) 1.124 6.691 ( -0.000 -1.124 0.000) 1.124 6.991 ( -0.000 2.801 0.000) 2.801 6.991 ( -0.000 2.801 0.000) 2.801 7.016 ( 0.000 0.137 -0.000) 0.137 7.016 ( 0.000 0.137 0.000) 0.137 =================== 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 3/12960 10.0 3.086 2.009 2.299 0.000 0.000 0.000 3/12960 20.0 0.868 0.591 0.609 0.000 0.000 -0.000 3/12960 30.0 0.501 0.366 0.346 0.000 0.000 -0.000 3/12960 40.0 0.358 0.275 0.245 0.000 0.000 -0.000 3/12960 50.0 0.281 0.224 0.192 0.000 0.000 -0.000 3/12960 60.0 0.233 0.190 0.158 0.000 0.000 -0.000 3/12960 70.0 0.199 0.166 0.135 0.000 0.000 -0.000 3/12960 80.0 0.174 0.148 0.118 0.000 0.000 -0.000 3/12960 90.0 0.155 0.133 0.105 0.000 0.000 -0.000 3/12960 100.0 0.139 0.122 0.095 0.000 0.000 -0.000 3/12960 110.0 0.127 0.112 0.086 0.000 0.000 -0.000 3/12960 120.0 0.117 0.104 0.079 0.000 0.000 -0.000 3/12960 130.0 0.108 0.097 0.073 0.000 0.000 -0.000 3/12960 140.0 0.100 0.091 0.068 0.000 0.000 -0.000 3/12960 150.0 0.094 0.086 0.063 0.000 0.000 -0.000 3/12960 160.0 0.088 0.081 0.060 0.000 0.000 -0.000 3/12960 170.0 0.083 0.077 0.056 0.000 0.000 -0.000 3/12960 180.0 0.078 0.073 0.053 0.000 0.000 -0.000 3/12960 190.0 0.074 0.069 0.050 0.000 0.000 -0.000 3/12960 200.0 0.071 0.066 0.048 0.000 0.000 -0.000 3/12960 210.0 0.067 0.063 0.046 0.000 0.000 -0.000 3/12960 220.0 0.064 0.061 0.044 0.000 0.000 -0.000 3/12960 230.0 0.062 0.058 0.042 0.000 0.000 -0.000 3/12960 240.0 0.059 0.056 0.040 0.000 0.000 -0.000 3/12960 250.0 0.057 0.054 0.038 0.000 0.000 -0.000 3/12960 260.0 0.055 0.052 0.037 0.000 0.000 -0.000 3/12960 270.0 0.053 0.050 0.036 0.000 0.000 -0.000 3/12960 280.0 0.051 0.049 0.034 0.000 0.000 -0.000 3/12960 290.0 0.049 0.047 0.033 0.000 0.000 -0.000 3/12960 300.0 0.047 0.046 0.032 0.000 0.000 -0.000 3/12960 310.0 0.046 0.044 0.031 0.000 0.000 -0.000 3/12960 320.0 0.045 0.043 0.030 0.000 0.000 -0.000 3/12960 330.0 0.043 0.042 0.029 0.000 0.000 -0.000 3/12960 340.0 0.042 0.041 0.028 0.000 0.000 -0.000 3/12960 350.0 0.041 0.040 0.028 0.000 0.000 -0.000 3/12960 360.0 0.040 0.039 0.027 0.000 0.000 -0.000 3/12960 370.0 0.039 0.038 0.026 0.000 0.000 -0.000 3/12960 380.0 0.038 0.037 0.025 0.000 0.000 -0.000 3/12960 390.0 0.037 0.036 0.025 0.000 0.000 -0.000 3/12960 400.0 0.036 0.035 0.024 0.000 0.000 -0.000 3/12960 410.0 0.035 0.034 0.024 0.000 0.000 -0.000 3/12960 420.0 0.034 0.033 0.023 0.000 0.000 -0.000 3/12960 430.0 0.033 0.033 0.022 0.000 0.000 -0.000 3/12960 440.0 0.033 0.032 0.022 0.000 0.000 -0.000 3/12960 450.0 0.032 0.031 0.021 0.000 0.000 -0.000 3/12960 460.0 0.031 0.031 0.021 0.000 0.000 -0.000 3/12960 470.0 0.030 0.030 0.021 0.000 0.000 -0.000 3/12960 480.0 0.030 0.029 0.020 0.000 0.000 -0.000 3/12960 490.0 0.029 0.029 0.020 0.000 0.000 -0.000 3/12960 500.0 0.029 0.028 0.019 0.000 0.000 -0.000 3/12960 510.0 0.028 0.028 0.019 0.000 0.000 -0.000 3/12960 520.0 0.028 0.027 0.019 0.000 0.000 -0.000 3/12960 530.0 0.027 0.027 0.018 0.000 0.000 -0.000 3/12960 540.0 0.027 0.026 0.018 0.000 0.000 -0.000 3/12960 550.0 0.026 0.026 0.018 0.000 0.000 -0.000 3/12960 560.0 0.026 0.025 0.017 0.000 0.000 -0.000 3/12960 570.0 0.025 0.025 0.017 0.000 0.000 -0.000 3/12960 580.0 0.025 0.025 0.017 0.000 0.000 -0.000 3/12960 590.0 0.024 0.024 0.016 0.000 0.000 -0.000 3/12960 600.0 0.024 0.024 0.016 0.000 0.000 -0.000 3/12960 610.0 0.024 0.023 0.016 0.000 0.000 -0.000 3/12960 620.0 0.023 0.023 0.016 0.000 0.000 -0.000 3/12960 630.0 0.023 0.023 0.015 0.000 0.000 -0.000 3/12960 640.0 0.022 0.022 0.015 0.000 0.000 -0.000 3/12960 650.0 0.022 0.022 0.015 0.000 0.000 -0.000 3/12960 660.0 0.022 0.022 0.015 0.000 0.000 -0.000 3/12960 670.0 0.021 0.021 0.014 0.000 0.000 -0.000 3/12960 680.0 0.021 0.021 0.014 0.000 0.000 -0.000 3/12960 690.0 0.021 0.021 0.014 0.000 0.000 -0.000 3/12960 700.0 0.021 0.020 0.014 0.000 0.000 -0.000 3/12960 710.0 0.020 0.020 0.014 0.000 0.000 -0.000 3/12960 720.0 0.020 0.020 0.014 0.000 0.000 -0.000 3/12960 730.0 0.020 0.020 0.013 0.000 0.000 -0.000 3/12960 740.0 0.019 0.019 0.013 0.000 0.000 -0.000 3/12960 750.0 0.019 0.019 0.013 0.000 0.000 -0.000 3/12960 760.0 0.019 0.019 0.013 0.000 0.000 -0.000 3/12960 770.0 0.019 0.019 0.013 0.000 0.000 -0.000 3/12960 780.0 0.018 0.018 0.012 0.000 0.000 -0.000 3/12960 790.0 0.018 0.018 0.012 0.000 0.000 -0.000 3/12960 800.0 0.018 0.018 0.012 0.000 0.000 -0.000 3/12960 810.0 0.018 0.018 0.012 0.000 0.000 -0.000 3/12960 820.0 0.018 0.018 0.012 0.000 0.000 -0.000 3/12960 830.0 0.017 0.017 0.012 0.000 0.000 -0.000 3/12960 840.0 0.017 0.017 0.012 0.000 0.000 -0.000 3/12960 850.0 0.017 0.017 0.011 0.000 0.000 -0.000 3/12960 860.0 0.017 0.017 0.011 0.000 0.000 -0.000 3/12960 870.0 0.017 0.017 0.011 0.000 0.000 -0.000 3/12960 880.0 0.016 0.016 0.011 0.000 0.000 -0.000 3/12960 890.0 0.016 0.016 0.011 0.000 0.000 -0.000 3/12960 900.0 0.016 0.016 0.011 0.000 0.000 -0.000 3/12960 910.0 0.016 0.016 0.011 0.000 0.000 -0.000 3/12960 920.0 0.016 0.016 0.011 0.000 0.000 -0.000 3/12960 930.0 0.015 0.016 0.010 0.000 0.000 -0.000 3/12960 940.0 0.015 0.015 0.010 0.000 0.000 -0.000 3/12960 950.0 0.015 0.015 0.010 0.000 0.000 -0.000 3/12960 960.0 0.015 0.015 0.010 0.000 0.000 -0.000 3/12960 970.0 0.015 0.015 0.010 0.000 0.000 -0.000 3/12960 980.0 0.015 0.015 0.010 0.000 0.000 -0.000 3/12960 990.0 0.015 0.015 0.010 0.000 0.000 -0.000 3/12960 1000.0 0.014 0.014 0.010 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m654.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:45:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|