----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:52:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.602964871146562 0.000000000000000 0.000000000000000 b 0.000000000000000 9.119985820000000 0.000000000000000 c -7.363341700615933 0.000000000000000 11.058991160153919 Atomic positions (fractional): *1 Ba 0.21058990558708 0.11544428632476 0.75359125335756 137.327 2 Ba 0.78941009441292 0.88455571367524 0.24640874664244 137.327 3 Ba 0.21058990558708 0.38455571367524 0.25359125335756 137.327 4 Ba 0.78941009441292 0.61544428632476 0.74640874664244 137.327 *5 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 *7 I 0.35473027015198 0.03745029533072 0.22677257297720 126.904 *8 I 0.71800305646404 0.31810765202357 0.55896696526525 126.904 *9 I 0.08393357278291 0.32558252581935 0.93521708156299 126.904 10 I 0.91606642721709 0.82558252581935 0.56478291843701 126.904 11 I 0.28199694353596 0.81810765202357 0.94103303473475 126.904 12 I 0.64526972984802 0.53745029533072 0.27322742702280 126.904 13 I 0.35473027015198 0.46254970466928 0.72677257297720 126.904 14 I 0.71800305646404 0.18189234797643 0.05896696526525 126.904 15 I 0.08393357278291 0.17441747418065 0.43521708156299 126.904 16 I 0.91606642721709 0.67441747418065 0.06478291843701 126.904 17 I 0.28199694353596 0.68189234797643 0.44103303473475 126.904 18 I 0.64526972984802 0.96254970466928 0.77322742702280 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.602964871146562 0.000000000000000 0.000000000000000 b 0.000000000000000 9.119985820000000 0.000000000000000 c -7.363341700615933 0.000000000000000 11.058991160153919 Atomic positions (fractional): *1 Ba 0.21058990558708 0.11544428632476 0.75359125335756 137.327 > 1 2 Ba 0.78941009441292 0.88455571367524 0.24640874664244 137.327 > 2 3 Ba 0.21058990558708 0.38455571367524 0.25359125335756 137.327 > 3 4 Ba 0.78941009441292 0.61544428632476 0.74640874664244 137.327 > 4 *5 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 5 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 6 *7 I 0.35473027015198 0.03745029533072 0.22677257297720 126.904 > 7 *8 I 0.71800305646404 0.31810765202357 0.55896696526525 126.904 > 8 *9 I 0.08393357278291 0.32558252581935 0.93521708156299 126.904 > 9 10 I 0.91606642721709 0.82558252581935 0.56478291843701 126.904 > 10 11 I 0.28199694353596 0.81810765202357 0.94103303473475 126.904 > 11 12 I 0.64526972984802 0.53745029533072 0.27322742702280 126.904 > 12 13 I 0.35473027015198 0.46254970466928 0.72677257297720 126.904 > 13 14 I 0.71800305646404 0.18189234797643 0.05896696526525 126.904 > 14 15 I 0.08393357278291 0.17441747418065 0.43521708156299 126.904 > 15 16 I 0.91606642721709 0.67441747418065 0.06478291843701 126.904 > 16 17 I 0.28199694353596 0.68189234797643 0.44103303473475 126.904 > 17 18 I 0.64526972984802 0.96254970466928 0.77322742702280 126.904 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.205929742293124 0.000000000000000 0.000000000000000 b 0.000000000000000 18.239971640000000 0.000000000000000 c -14.726683401231867 0.000000000000000 22.117982320307839 Atomic positions (fractional): *1 Ba 0.10529495279354 0.05772214316238 0.37679562667878 137.327 > 1 2 Ba 0.60529495279354 0.05772214316238 0.37679562667878 137.327 > 1 3 Ba 0.10529495279354 0.55772214316238 0.37679562667878 137.327 > 1 4 Ba 0.60529495279354 0.55772214316238 0.37679562667878 137.327 > 1 5 Ba 0.10529495279354 0.05772214316238 0.87679562667878 137.327 > 1 6 Ba 0.60529495279354 0.05772214316238 0.87679562667878 137.327 > 1 7 Ba 0.10529495279354 0.55772214316238 0.87679562667878 137.327 > 1 8 Ba 0.60529495279354 0.55772214316238 0.87679562667878 137.327 > 1 9 Ba 0.39470504720646 0.44227785683762 0.12320437332122 137.327 > 2 10 Ba 0.89470504720646 0.44227785683762 0.12320437332122 137.327 > 2 11 Ba 0.39470504720646 0.94227785683762 0.12320437332122 137.327 > 2 12 Ba 0.89470504720646 0.94227785683762 0.12320437332122 137.327 > 2 13 Ba 0.39470504720646 0.44227785683762 0.62320437332122 137.327 > 2 14 Ba 0.89470504720646 0.44227785683762 0.62320437332122 137.327 > 2 15 Ba 0.39470504720646 0.94227785683762 0.62320437332122 137.327 > 2 16 Ba 0.89470504720646 0.94227785683762 0.62320437332122 137.327 > 2 17 Ba 0.10529495279354 0.19227785683762 0.12679562667878 137.327 > 3 18 Ba 0.60529495279354 0.19227785683762 0.12679562667878 137.327 > 3 19 Ba 0.10529495279354 0.69227785683762 0.12679562667878 137.327 > 3 20 Ba 0.60529495279354 0.69227785683762 0.12679562667878 137.327 > 3 21 Ba 0.10529495279354 0.19227785683762 0.62679562667878 137.327 > 3 22 Ba 0.60529495279354 0.19227785683762 0.62679562667878 137.327 > 3 23 Ba 0.10529495279354 0.69227785683762 0.62679562667878 137.327 > 3 24 Ba 0.60529495279354 0.69227785683762 0.62679562667878 137.327 > 3 25 Ba 0.39470504720646 0.30772214316238 0.37320437332122 137.327 > 4 26 Ba 0.89470504720646 0.30772214316238 0.37320437332122 137.327 > 4 27 Ba 0.39470504720646 0.80772214316238 0.37320437332122 137.327 > 4 28 Ba 0.89470504720646 0.80772214316238 0.37320437332122 137.327 > 4 29 Ba 0.39470504720646 0.30772214316238 0.87320437332122 137.327 > 4 30 Ba 0.89470504720646 0.30772214316238 0.87320437332122 137.327 > 4 31 Ba 0.39470504720646 0.80772214316238 0.87320437332122 137.327 > 4 32 Ba 0.89470504720646 0.80772214316238 0.87320437332122 137.327 > 4 *33 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 5 34 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 5 35 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 5 36 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 5 37 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 5 38 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 5 39 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 5 40 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 5 41 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 6 42 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 6 43 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 6 44 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 6 45 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 6 46 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 6 47 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 6 48 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 6 *49 I 0.17736513507599 0.01872514766536 0.11338628648860 126.904 > 7 50 I 0.67736513507599 0.01872514766536 0.11338628648860 126.904 > 7 51 I 0.17736513507599 0.51872514766536 0.11338628648860 126.904 > 7 52 I 0.67736513507599 0.51872514766536 0.11338628648860 126.904 > 7 53 I 0.17736513507599 0.01872514766536 0.61338628648860 126.904 > 7 54 I 0.67736513507599 0.01872514766536 0.61338628648860 126.904 > 7 55 I 0.17736513507599 0.51872514766536 0.61338628648860 126.904 > 7 56 I 0.67736513507599 0.51872514766536 0.61338628648860 126.904 > 7 *57 I 0.35900152823202 0.15905382601179 0.27948348263263 126.904 > 8 58 I 0.85900152823202 0.15905382601179 0.27948348263263 126.904 > 8 59 I 0.35900152823202 0.65905382601179 0.27948348263263 126.904 > 8 60 I 0.85900152823202 0.65905382601179 0.27948348263263 126.904 > 8 61 I 0.35900152823202 0.15905382601179 0.77948348263263 126.904 > 8 62 I 0.85900152823202 0.15905382601179 0.77948348263263 126.904 > 8 63 I 0.35900152823202 0.65905382601179 0.77948348263263 126.904 > 8 64 I 0.85900152823202 0.65905382601179 0.77948348263263 126.904 > 8 *65 I 0.04196678639145 0.16279126290968 0.46760854078150 126.904 > 9 66 I 0.54196678639145 0.16279126290968 0.46760854078150 126.904 > 9 67 I 0.04196678639145 0.66279126290968 0.46760854078150 126.904 > 9 68 I 0.54196678639145 0.66279126290968 0.46760854078150 126.904 > 9 69 I 0.04196678639145 0.16279126290968 0.96760854078150 126.904 > 9 70 I 0.54196678639145 0.16279126290968 0.96760854078150 126.904 > 9 71 I 0.04196678639145 0.66279126290968 0.96760854078150 126.904 > 9 72 I 0.54196678639145 0.66279126290968 0.96760854078150 126.904 > 9 73 I 0.45803321360855 0.41279126290968 0.28239145921850 126.904 > 10 74 I 0.95803321360855 0.41279126290968 0.28239145921850 126.904 > 10 75 I 0.45803321360855 0.91279126290968 0.28239145921850 126.904 > 10 76 I 0.95803321360855 0.91279126290968 0.28239145921850 126.904 > 10 77 I 0.45803321360855 0.41279126290968 0.78239145921850 126.904 > 10 78 I 0.95803321360855 0.41279126290968 0.78239145921850 126.904 > 10 79 I 0.45803321360855 0.91279126290968 0.78239145921850 126.904 > 10 80 I 0.95803321360855 0.91279126290968 0.78239145921850 126.904 > 10 81 I 0.14099847176798 0.40905382601179 0.47051651736737 126.904 > 11 82 I 0.64099847176798 0.40905382601179 0.47051651736737 126.904 > 11 83 I 0.14099847176798 0.90905382601179 0.47051651736737 126.904 > 11 84 I 0.64099847176798 0.90905382601179 0.47051651736737 126.904 > 11 85 I 0.14099847176798 0.40905382601179 0.97051651736737 126.904 > 11 86 I 0.64099847176798 0.40905382601179 0.97051651736737 126.904 > 11 87 I 0.14099847176798 0.90905382601179 0.97051651736737 126.904 > 11 88 I 0.64099847176798 0.90905382601179 0.97051651736737 126.904 > 11 89 I 0.32263486492401 0.26872514766536 0.13661371351140 126.904 > 12 90 I 0.82263486492401 0.26872514766536 0.13661371351140 126.904 > 12 91 I 0.32263486492401 0.76872514766536 0.13661371351140 126.904 > 12 92 I 0.82263486492401 0.76872514766536 0.13661371351140 126.904 > 12 93 I 0.32263486492401 0.26872514766536 0.63661371351140 126.904 > 12 94 I 0.82263486492401 0.26872514766536 0.63661371351140 126.904 > 12 95 I 0.32263486492401 0.76872514766536 0.63661371351140 126.904 > 12 96 I 0.82263486492401 0.76872514766536 0.63661371351140 126.904 > 12 97 I 0.17736513507599 0.23127485233464 0.36338628648860 126.904 > 13 98 I 0.67736513507599 0.23127485233464 0.36338628648860 126.904 > 13 99 I 0.17736513507599 0.73127485233464 0.36338628648860 126.904 > 13 100 I 0.67736513507599 0.73127485233464 0.36338628648860 126.904 > 13 101 I 0.17736513507599 0.23127485233464 0.86338628648860 126.904 > 13 102 I 0.67736513507599 0.23127485233464 0.86338628648860 126.904 > 13 103 I 0.17736513507599 0.73127485233464 0.86338628648860 126.904 > 13 104 I 0.67736513507599 0.73127485233464 0.86338628648860 126.904 > 13 105 I 0.35900152823202 0.09094617398821 0.02948348263263 126.904 > 14 106 I 0.85900152823202 0.09094617398821 0.02948348263263 126.904 > 14 107 I 0.35900152823202 0.59094617398821 0.02948348263263 126.904 > 14 108 I 0.85900152823202 0.59094617398821 0.02948348263263 126.904 > 14 109 I 0.35900152823202 0.09094617398821 0.52948348263263 126.904 > 14 110 I 0.85900152823202 0.09094617398821 0.52948348263263 126.904 > 14 111 I 0.35900152823202 0.59094617398821 0.52948348263263 126.904 > 14 112 I 0.85900152823202 0.59094617398821 0.52948348263263 126.904 > 14 113 I 0.04196678639145 0.08720873709032 0.21760854078150 126.904 > 15 114 I 0.54196678639145 0.08720873709032 0.21760854078150 126.904 > 15 115 I 0.04196678639145 0.58720873709032 0.21760854078150 126.904 > 15 116 I 0.54196678639145 0.58720873709032 0.21760854078150 126.904 > 15 117 I 0.04196678639145 0.08720873709032 0.71760854078150 126.904 > 15 118 I 0.54196678639145 0.08720873709032 0.71760854078150 126.904 > 15 119 I 0.04196678639145 0.58720873709032 0.71760854078150 126.904 > 15 120 I 0.54196678639145 0.58720873709032 0.71760854078150 126.904 > 15 121 I 0.45803321360855 0.33720873709032 0.03239145921850 126.904 > 16 122 I 0.95803321360855 0.33720873709032 0.03239145921850 126.904 > 16 123 I 0.45803321360855 0.83720873709032 0.03239145921850 126.904 > 16 124 I 0.95803321360855 0.83720873709032 0.03239145921850 126.904 > 16 125 I 0.45803321360855 0.33720873709032 0.53239145921850 126.904 > 16 126 I 0.95803321360855 0.33720873709032 0.53239145921850 126.904 > 16 127 I 0.45803321360855 0.83720873709032 0.53239145921850 126.904 > 16 128 I 0.95803321360855 0.83720873709032 0.53239145921850 126.904 > 16 129 I 0.14099847176798 0.34094617398821 0.22051651736737 126.904 > 17 130 I 0.64099847176798 0.34094617398821 0.22051651736737 126.904 > 17 131 I 0.14099847176798 0.84094617398821 0.22051651736737 126.904 > 17 132 I 0.64099847176798 0.84094617398821 0.22051651736737 126.904 > 17 133 I 0.14099847176798 0.34094617398821 0.72051651736737 126.904 > 17 134 I 0.64099847176798 0.34094617398821 0.72051651736737 126.904 > 17 135 I 0.14099847176798 0.84094617398821 0.72051651736737 126.904 > 17 136 I 0.64099847176798 0.84094617398821 0.72051651736737 126.904 > 17 137 I 0.32263486492401 0.48127485233464 0.38661371351140 126.904 > 18 138 I 0.82263486492401 0.48127485233464 0.38661371351140 126.904 > 18 139 I 0.32263486492401 0.98127485233464 0.38661371351140 126.904 > 18 140 I 0.82263486492401 0.98127485233464 0.38661371351140 126.904 > 18 141 I 0.32263486492401 0.48127485233464 0.88661371351140 126.904 > 18 142 I 0.82263486492401 0.48127485233464 0.88661371351140 126.904 > 18 143 I 0.32263486492401 0.98127485233464 0.88661371351140 126.904 > 18 144 I 0.82263486492401 0.98127485233464 0.88661371351140 126.904 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1608113 0.0000000 -0.0110201 0.0000000 4.2804220 0.0000000 -0.0110192 0.0000000 4.2336324 -------------------------- Born effective charges -------------------------- 1 Ba 2.6197082 0.0104981 0.0871715 -0.1459737 2.9148646 0.0146958 0.0180542 0.1026815 2.6732929 2 Ba 2.6197082 0.0104981 0.0871715 -0.1459737 2.9148646 0.0146958 0.0180542 0.1026815 2.6732929 3 Ba 2.6197082 -0.0104981 0.0871715 0.1459737 2.9148646 -0.0146958 0.0180542 -0.1026815 2.6732929 4 Ba 2.6197082 -0.0104981 0.0871715 0.1459737 2.9148646 -0.0146958 0.0180542 -0.1026815 2.6732929 5 Sr 2.1369736 -0.0135999 -0.0835948 -0.1480384 2.3716701 0.0915831 0.0685361 -0.0230705 2.1630079 6 Sr 2.1369736 0.0135999 -0.0835948 0.1480384 2.3716701 -0.0915831 0.0685361 0.0230705 2.1630079 7 I -1.4157131 0.4027818 0.1685447 0.4337166 -1.2700734 0.0850968 0.1965354 0.0827176 -1.0908838 8 I -1.0003864 0.1381339 -0.3616043 0.0962933 -1.6672078 -0.1783669 -0.3753839 -0.1887646 -1.3531927 9 I -1.2720954 0.1813684 0.1476855 0.1472258 -1.1634185 -0.0426619 0.1265263 -0.0534047 -1.3107203 10 I -1.2720954 -0.1813684 0.1476855 -0.1472258 -1.1634185 0.0426619 0.1265263 0.0534047 -1.3107203 11 I -1.0003864 -0.1381339 -0.3616043 -0.0962933 -1.6672078 0.1783669 -0.3753839 0.1887646 -1.3531927 12 I -1.4157131 -0.4027818 0.1685447 -0.4337166 -1.2700734 -0.0850968 0.1965354 -0.0827176 -1.0908838 13 I -1.4157131 -0.4027818 0.1685447 -0.4337166 -1.2700734 -0.0850968 0.1965354 -0.0827176 -1.0908838 14 I -1.0003864 -0.1381339 -0.3616043 -0.0962933 -1.6672078 0.1783669 -0.3753839 0.1887646 -1.3531927 15 I -1.2720954 -0.1813684 0.1476855 -0.1472258 -1.1634185 0.0426619 0.1265263 0.0534047 -1.3107203 16 I -1.2720954 0.1813684 0.1476855 0.1472258 -1.1634185 -0.0426619 0.1265263 -0.0534047 -1.3107203 17 I -1.0003864 0.1381339 -0.3616043 0.0962933 -1.6672078 -0.1783669 -0.3753839 -0.1887646 -1.3531927 18 I -1.4157131 0.4027818 0.1685447 0.4337166 -1.2700734 0.0850968 0.1965354 0.0827176 -1.0908838 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3042 Number of blocks in projector: 3042 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: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 652 / 652 (1) 146 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3042, 2998), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (652, 643), data: False |-- (652, 6), data: (652, 15) @ (15, 6) |-- (152, 146), data: True |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 560 - Time: 1.169 Solver_block: 200 / 560 - Time: 1.170 Solver_block: 300 / 560 - Time: 1.165 Solver_block: 400 / 560 - Time: 1.179 Solver_block: 500 / 560 - Time: 1.184 Solver_block: 560 / 560 - Time: 0.737 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.729 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3042 Number of blocks in projector: 3042 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: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 652 / 652 (1) 146 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3042, 2998), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (652, 643), data: False |-- (652, 6), data: (652, 15) @ (15, 6) |-- (152, 146), data: True |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:52:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:52:42]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.602964871146562 0.000000000000000 0.000000000000000 b 0.000000000000000 9.119985820000000 0.000000000000000 c -7.363341700615933 0.000000000000000 11.058991160153919 Atomic positions (fractional): 1 Ba 0.21058990558708 0.11544428632476 0.75359125335756 137.327 2 Ba 0.78941009441292 0.88455571367524 0.24640874664244 137.327 3 Ba 0.21058990558708 0.38455571367524 0.25359125335756 137.327 4 Ba 0.78941009441292 0.61544428632476 0.74640874664244 137.327 5 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 7 I 0.35473027015198 0.03745029533072 0.22677257297720 126.904 8 I 0.71800305646404 0.31810765202357 0.55896696526525 126.904 9 I 0.08393357278291 0.32558252581935 0.93521708156299 126.904 10 I 0.91606642721709 0.82558252581935 0.56478291843701 126.904 11 I 0.28199694353596 0.81810765202357 0.94103303473475 126.904 12 I 0.64526972984802 0.53745029533072 0.27322742702280 126.904 13 I 0.35473027015198 0.46254970466928 0.72677257297720 126.904 14 I 0.71800305646404 0.18189234797643 0.05896696526525 126.904 15 I 0.08393357278291 0.17441747418065 0.43521708156299 126.904 16 I 0.91606642721709 0.67441747418065 0.06478291843701 126.904 17 I 0.28199694353596 0.68189234797643 0.44103303473475 126.904 18 I 0.64526972984802 0.96254970466928 0.77322742702280 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.205929742293124 0.000000000000000 0.000000000000000 b 0.000000000000000 18.239971640000000 0.000000000000000 c -14.726683401231867 0.000000000000000 22.117982320307839 Atomic positions (fractional): 1 Ba 0.10529495279354 0.05772214316238 0.37679562667878 137.327 > 1 2 Ba 0.60529495279354 0.05772214316238 0.37679562667878 137.327 > 1 3 Ba 0.10529495279354 0.55772214316238 0.37679562667878 137.327 > 1 4 Ba 0.60529495279354 0.55772214316238 0.37679562667878 137.327 > 1 5 Ba 0.10529495279354 0.05772214316238 0.87679562667878 137.327 > 1 6 Ba 0.60529495279354 0.05772214316238 0.87679562667878 137.327 > 1 7 Ba 0.10529495279354 0.55772214316238 0.87679562667878 137.327 > 1 8 Ba 0.60529495279354 0.55772214316238 0.87679562667878 137.327 > 1 9 Ba 0.39470504720646 0.44227785683762 0.12320437332122 137.327 > 9 10 Ba 0.89470504720646 0.44227785683762 0.12320437332122 137.327 > 9 11 Ba 0.39470504720646 0.94227785683762 0.12320437332122 137.327 > 9 12 Ba 0.89470504720646 0.94227785683762 0.12320437332122 137.327 > 9 13 Ba 0.39470504720646 0.44227785683762 0.62320437332122 137.327 > 9 14 Ba 0.89470504720646 0.44227785683762 0.62320437332122 137.327 > 9 15 Ba 0.39470504720646 0.94227785683762 0.62320437332122 137.327 > 9 16 Ba 0.89470504720646 0.94227785683762 0.62320437332122 137.327 > 9 17 Ba 0.10529495279354 0.19227785683762 0.12679562667878 137.327 > 17 18 Ba 0.60529495279354 0.19227785683762 0.12679562667878 137.327 > 17 19 Ba 0.10529495279354 0.69227785683762 0.12679562667878 137.327 > 17 20 Ba 0.60529495279354 0.69227785683762 0.12679562667878 137.327 > 17 21 Ba 0.10529495279354 0.19227785683762 0.62679562667878 137.327 > 17 22 Ba 0.60529495279354 0.19227785683762 0.62679562667878 137.327 > 17 23 Ba 0.10529495279354 0.69227785683762 0.62679562667878 137.327 > 17 24 Ba 0.60529495279354 0.69227785683762 0.62679562667878 137.327 > 17 25 Ba 0.39470504720646 0.30772214316238 0.37320437332122 137.327 > 25 26 Ba 0.89470504720646 0.30772214316238 0.37320437332122 137.327 > 25 27 Ba 0.39470504720646 0.80772214316238 0.37320437332122 137.327 > 25 28 Ba 0.89470504720646 0.80772214316238 0.37320437332122 137.327 > 25 29 Ba 0.39470504720646 0.30772214316238 0.87320437332122 137.327 > 25 30 Ba 0.89470504720646 0.30772214316238 0.87320437332122 137.327 > 25 31 Ba 0.39470504720646 0.80772214316238 0.87320437332122 137.327 > 25 32 Ba 0.89470504720646 0.80772214316238 0.87320437332122 137.327 > 25 33 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 33 34 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 33 35 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 33 36 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 33 37 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 33 38 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 33 39 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 33 40 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 33 41 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 41 42 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 41 43 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 41 44 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 41 45 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 41 46 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 41 47 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 41 48 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 41 49 I 0.17736513507599 0.01872514766536 0.11338628648860 126.904 > 49 50 I 0.67736513507599 0.01872514766536 0.11338628648860 126.904 > 49 51 I 0.17736513507599 0.51872514766536 0.11338628648860 126.904 > 49 52 I 0.67736513507599 0.51872514766536 0.11338628648860 126.904 > 49 53 I 0.17736513507599 0.01872514766536 0.61338628648860 126.904 > 49 54 I 0.67736513507599 0.01872514766536 0.61338628648860 126.904 > 49 55 I 0.17736513507599 0.51872514766536 0.61338628648860 126.904 > 49 56 I 0.67736513507599 0.51872514766536 0.61338628648860 126.904 > 49 57 I 0.35900152823202 0.15905382601179 0.27948348263263 126.904 > 57 58 I 0.85900152823202 0.15905382601179 0.27948348263263 126.904 > 57 59 I 0.35900152823202 0.65905382601179 0.27948348263263 126.904 > 57 60 I 0.85900152823202 0.65905382601179 0.27948348263263 126.904 > 57 61 I 0.35900152823202 0.15905382601179 0.77948348263263 126.904 > 57 62 I 0.85900152823202 0.15905382601179 0.77948348263263 126.904 > 57 63 I 0.35900152823202 0.65905382601179 0.77948348263263 126.904 > 57 64 I 0.85900152823202 0.65905382601179 0.77948348263263 126.904 > 57 65 I 0.04196678639145 0.16279126290968 0.46760854078150 126.904 > 65 66 I 0.54196678639145 0.16279126290968 0.46760854078150 126.904 > 65 67 I 0.04196678639145 0.66279126290968 0.46760854078150 126.904 > 65 68 I 0.54196678639145 0.66279126290968 0.46760854078150 126.904 > 65 69 I 0.04196678639145 0.16279126290968 0.96760854078150 126.904 > 65 70 I 0.54196678639145 0.16279126290968 0.96760854078150 126.904 > 65 71 I 0.04196678639145 0.66279126290968 0.96760854078150 126.904 > 65 72 I 0.54196678639145 0.66279126290968 0.96760854078150 126.904 > 65 73 I 0.45803321360855 0.41279126290968 0.28239145921850 126.904 > 73 74 I 0.95803321360855 0.41279126290968 0.28239145921850 126.904 > 73 75 I 0.45803321360855 0.91279126290968 0.28239145921850 126.904 > 73 76 I 0.95803321360855 0.91279126290968 0.28239145921850 126.904 > 73 77 I 0.45803321360855 0.41279126290968 0.78239145921850 126.904 > 73 78 I 0.95803321360855 0.41279126290968 0.78239145921850 126.904 > 73 79 I 0.45803321360855 0.91279126290968 0.78239145921850 126.904 > 73 80 I 0.95803321360855 0.91279126290968 0.78239145921850 126.904 > 73 81 I 0.14099847176798 0.40905382601179 0.47051651736737 126.904 > 81 82 I 0.64099847176798 0.40905382601179 0.47051651736737 126.904 > 81 83 I 0.14099847176798 0.90905382601179 0.47051651736737 126.904 > 81 84 I 0.64099847176798 0.90905382601179 0.47051651736737 126.904 > 81 85 I 0.14099847176798 0.40905382601179 0.97051651736737 126.904 > 81 86 I 0.64099847176798 0.40905382601179 0.97051651736737 126.904 > 81 87 I 0.14099847176798 0.90905382601179 0.97051651736737 126.904 > 81 88 I 0.64099847176798 0.90905382601179 0.97051651736737 126.904 > 81 89 I 0.32263486492401 0.26872514766536 0.13661371351140 126.904 > 89 90 I 0.82263486492401 0.26872514766536 0.13661371351140 126.904 > 89 91 I 0.32263486492401 0.76872514766536 0.13661371351140 126.904 > 89 92 I 0.82263486492401 0.76872514766536 0.13661371351140 126.904 > 89 93 I 0.32263486492401 0.26872514766536 0.63661371351140 126.904 > 89 94 I 0.82263486492401 0.26872514766536 0.63661371351140 126.904 > 89 95 I 0.32263486492401 0.76872514766536 0.63661371351140 126.904 > 89 96 I 0.82263486492401 0.76872514766536 0.63661371351140 126.904 > 89 97 I 0.17736513507599 0.23127485233464 0.36338628648860 126.904 > 97 98 I 0.67736513507599 0.23127485233464 0.36338628648860 126.904 > 97 99 I 0.17736513507599 0.73127485233464 0.36338628648860 126.904 > 97 100 I 0.67736513507599 0.73127485233464 0.36338628648860 126.904 > 97 101 I 0.17736513507599 0.23127485233464 0.86338628648860 126.904 > 97 102 I 0.67736513507599 0.23127485233464 0.86338628648860 126.904 > 97 103 I 0.17736513507599 0.73127485233464 0.86338628648860 126.904 > 97 104 I 0.67736513507599 0.73127485233464 0.86338628648860 126.904 > 97 105 I 0.35900152823202 0.09094617398821 0.02948348263263 126.904 > 105 106 I 0.85900152823202 0.09094617398821 0.02948348263263 126.904 > 105 107 I 0.35900152823202 0.59094617398821 0.02948348263263 126.904 > 105 108 I 0.85900152823202 0.59094617398821 0.02948348263263 126.904 > 105 109 I 0.35900152823202 0.09094617398821 0.52948348263263 126.904 > 105 110 I 0.85900152823202 0.09094617398821 0.52948348263263 126.904 > 105 111 I 0.35900152823202 0.59094617398821 0.52948348263263 126.904 > 105 112 I 0.85900152823202 0.59094617398821 0.52948348263263 126.904 > 105 113 I 0.04196678639145 0.08720873709032 0.21760854078150 126.904 > 113 114 I 0.54196678639145 0.08720873709032 0.21760854078150 126.904 > 113 115 I 0.04196678639145 0.58720873709032 0.21760854078150 126.904 > 113 116 I 0.54196678639145 0.58720873709032 0.21760854078150 126.904 > 113 117 I 0.04196678639145 0.08720873709032 0.71760854078150 126.904 > 113 118 I 0.54196678639145 0.08720873709032 0.71760854078150 126.904 > 113 119 I 0.04196678639145 0.58720873709032 0.71760854078150 126.904 > 113 120 I 0.54196678639145 0.58720873709032 0.71760854078150 126.904 > 113 121 I 0.45803321360855 0.33720873709032 0.03239145921850 126.904 > 121 122 I 0.95803321360855 0.33720873709032 0.03239145921850 126.904 > 121 123 I 0.45803321360855 0.83720873709032 0.03239145921850 126.904 > 121 124 I 0.95803321360855 0.83720873709032 0.03239145921850 126.904 > 121 125 I 0.45803321360855 0.33720873709032 0.53239145921850 126.904 > 121 126 I 0.95803321360855 0.33720873709032 0.53239145921850 126.904 > 121 127 I 0.45803321360855 0.83720873709032 0.53239145921850 126.904 > 121 128 I 0.95803321360855 0.83720873709032 0.53239145921850 126.904 > 121 129 I 0.14099847176798 0.34094617398821 0.22051651736737 126.904 > 129 130 I 0.64099847176798 0.34094617398821 0.22051651736737 126.904 > 129 131 I 0.14099847176798 0.84094617398821 0.22051651736737 126.904 > 129 132 I 0.64099847176798 0.84094617398821 0.22051651736737 126.904 > 129 133 I 0.14099847176798 0.34094617398821 0.72051651736737 126.904 > 129 134 I 0.64099847176798 0.34094617398821 0.72051651736737 126.904 > 129 135 I 0.14099847176798 0.84094617398821 0.72051651736737 126.904 > 129 136 I 0.64099847176798 0.84094617398821 0.72051651736737 126.904 > 129 137 I 0.32263486492401 0.48127485233464 0.38661371351140 126.904 > 137 138 I 0.82263486492401 0.48127485233464 0.38661371351140 126.904 > 137 139 I 0.32263486492401 0.98127485233464 0.38661371351140 126.904 > 137 140 I 0.82263486492401 0.98127485233464 0.38661371351140 126.904 > 137 141 I 0.32263486492401 0.48127485233464 0.88661371351140 126.904 > 137 142 I 0.82263486492401 0.48127485233464 0.88661371351140 126.904 > 137 143 I 0.32263486492401 0.98127485233464 0.88661371351140 126.904 > 137 144 I 0.82263486492401 0.98127485233464 0.88661371351140 126.904 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1608113 0.0000000 -0.0110201 0.0000000 4.2804220 0.0000000 -0.0110192 0.0000000 4.2336324 -------------------------- Born effective charges -------------------------- 1 Ba 2.6197082 0.0104981 0.0871715 -0.1459737 2.9148646 0.0146958 0.0180542 0.1026815 2.6732929 2 Ba 2.6197082 0.0104981 0.0871715 -0.1459737 2.9148646 0.0146958 0.0180542 0.1026815 2.6732929 3 Ba 2.6197082 -0.0104981 0.0871715 0.1459737 2.9148646 -0.0146958 0.0180542 -0.1026815 2.6732929 4 Ba 2.6197082 -0.0104981 0.0871715 0.1459737 2.9148646 -0.0146958 0.0180542 -0.1026815 2.6732929 5 Sr 2.1369736 -0.0135999 -0.0835948 -0.1480384 2.3716701 0.0915831 0.0685361 -0.0230705 2.1630079 6 Sr 2.1369736 0.0135999 -0.0835948 0.1480384 2.3716701 -0.0915831 0.0685361 0.0230705 2.1630079 7 I -1.4157131 0.4027818 0.1685447 0.4337166 -1.2700734 0.0850968 0.1965354 0.0827176 -1.0908838 8 I -1.0003864 0.1381339 -0.3616043 0.0962933 -1.6672078 -0.1783669 -0.3753839 -0.1887646 -1.3531927 9 I -1.2720954 0.1813684 0.1476855 0.1472258 -1.1634185 -0.0426619 0.1265263 -0.0534047 -1.3107203 10 I -1.2720954 -0.1813684 0.1476855 -0.1472258 -1.1634185 0.0426619 0.1265263 0.0534047 -1.3107203 11 I -1.0003864 -0.1381339 -0.3616043 -0.0962933 -1.6672078 0.1783669 -0.3753839 0.1887646 -1.3531927 12 I -1.4157131 -0.4027818 0.1685447 -0.4337166 -1.2700734 -0.0850968 0.1965354 -0.0827176 -1.0908838 13 I -1.4157131 -0.4027818 0.1685447 -0.4337166 -1.2700734 -0.0850968 0.1965354 -0.0827176 -1.0908838 14 I -1.0003864 -0.1381339 -0.3616043 -0.0962933 -1.6672078 0.1783669 -0.3753839 0.1887646 -1.3531927 15 I -1.2720954 -0.1813684 0.1476855 -0.1472258 -1.1634185 0.0426619 0.1265263 0.0534047 -1.3107203 16 I -1.2720954 0.1813684 0.1476855 0.1472258 -1.1634185 -0.0426619 0.1265263 -0.0534047 -1.3107203 17 I -1.0003864 0.1381339 -0.3616043 0.0962933 -1.6672078 -0.1783669 -0.3753839 -0.1887646 -1.3531927 18 I -1.4157131 0.4027818 0.1685447 0.4337166 -1.2700734 0.0850968 0.1965354 0.0827176 -1.0908838 ---------------------------------------------------------------------------- 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] [-0.0055 0.0000 0.0083] [ 0.0055 0.0000 -0.0083] Computing fc3[ 33, 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] [-0.0055 0.0000 0.0083] [ 0.0055 0.0000 -0.0083] 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] [-0.0055 0.0000 0.0083] [ 0.0055 0.0000 -0.0083] Computing fc3[ 57, 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] [-0.0055 0.0000 0.0083] [ 0.0055 0.0000 -0.0083] 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] [-0.0055 0.0000 0.0083] [ 0.0055 0.0000 -0.0083] 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: -0.00000007 (yx) -0.00000007 (yx) 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 23:53:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:53:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.602964871146562 0.000000000000000 0.000000000000000 b 0.000000000000000 9.119985820000000 0.000000000000000 c -7.363341700615933 0.000000000000000 11.058991160153919 Atomic positions (fractional): 1 Ba 0.21058990558708 0.11544428632476 0.75359125335756 137.327 2 Ba 0.78941009441292 0.88455571367524 0.24640874664244 137.327 3 Ba 0.21058990558708 0.38455571367524 0.25359125335756 137.327 4 Ba 0.78941009441292 0.61544428632476 0.74640874664244 137.327 5 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 7 I 0.35473027015198 0.03745029533072 0.22677257297720 126.904 8 I 0.71800305646404 0.31810765202357 0.55896696526525 126.904 9 I 0.08393357278291 0.32558252581935 0.93521708156299 126.904 10 I 0.91606642721709 0.82558252581935 0.56478291843701 126.904 11 I 0.28199694353596 0.81810765202357 0.94103303473475 126.904 12 I 0.64526972984802 0.53745029533072 0.27322742702280 126.904 13 I 0.35473027015198 0.46254970466928 0.72677257297720 126.904 14 I 0.71800305646404 0.18189234797643 0.05896696526525 126.904 15 I 0.08393357278291 0.17441747418065 0.43521708156299 126.904 16 I 0.91606642721709 0.67441747418065 0.06478291843701 126.904 17 I 0.28199694353596 0.68189234797643 0.44103303473475 126.904 18 I 0.64526972984802 0.96254970466928 0.77322742702280 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.205929742293124 0.000000000000000 0.000000000000000 b 0.000000000000000 18.239971640000000 0.000000000000000 c -14.726683401231867 0.000000000000000 22.117982320307839 Atomic positions (fractional): 1 Ba 0.10529495279354 0.05772214316238 0.37679562667878 137.327 > 1 2 Ba 0.60529495279354 0.05772214316238 0.37679562667878 137.327 > 1 3 Ba 0.10529495279354 0.55772214316238 0.37679562667878 137.327 > 1 4 Ba 0.60529495279354 0.55772214316238 0.37679562667878 137.327 > 1 5 Ba 0.10529495279354 0.05772214316238 0.87679562667878 137.327 > 1 6 Ba 0.60529495279354 0.05772214316238 0.87679562667878 137.327 > 1 7 Ba 0.10529495279354 0.55772214316238 0.87679562667878 137.327 > 1 8 Ba 0.60529495279354 0.55772214316238 0.87679562667878 137.327 > 1 9 Ba 0.39470504720646 0.44227785683762 0.12320437332122 137.327 > 9 10 Ba 0.89470504720646 0.44227785683762 0.12320437332122 137.327 > 9 11 Ba 0.39470504720646 0.94227785683762 0.12320437332122 137.327 > 9 12 Ba 0.89470504720646 0.94227785683762 0.12320437332122 137.327 > 9 13 Ba 0.39470504720646 0.44227785683762 0.62320437332122 137.327 > 9 14 Ba 0.89470504720646 0.44227785683762 0.62320437332122 137.327 > 9 15 Ba 0.39470504720646 0.94227785683762 0.62320437332122 137.327 > 9 16 Ba 0.89470504720646 0.94227785683762 0.62320437332122 137.327 > 9 17 Ba 0.10529495279354 0.19227785683762 0.12679562667878 137.327 > 17 18 Ba 0.60529495279354 0.19227785683762 0.12679562667878 137.327 > 17 19 Ba 0.10529495279354 0.69227785683762 0.12679562667878 137.327 > 17 20 Ba 0.60529495279354 0.69227785683762 0.12679562667878 137.327 > 17 21 Ba 0.10529495279354 0.19227785683762 0.62679562667878 137.327 > 17 22 Ba 0.60529495279354 0.19227785683762 0.62679562667878 137.327 > 17 23 Ba 0.10529495279354 0.69227785683762 0.62679562667878 137.327 > 17 24 Ba 0.60529495279354 0.69227785683762 0.62679562667878 137.327 > 17 25 Ba 0.39470504720646 0.30772214316238 0.37320437332122 137.327 > 25 26 Ba 0.89470504720646 0.30772214316238 0.37320437332122 137.327 > 25 27 Ba 0.39470504720646 0.80772214316238 0.37320437332122 137.327 > 25 28 Ba 0.89470504720646 0.80772214316238 0.37320437332122 137.327 > 25 29 Ba 0.39470504720646 0.30772214316238 0.87320437332122 137.327 > 25 30 Ba 0.89470504720646 0.30772214316238 0.87320437332122 137.327 > 25 31 Ba 0.39470504720646 0.80772214316238 0.87320437332122 137.327 > 25 32 Ba 0.89470504720646 0.80772214316238 0.87320437332122 137.327 > 25 33 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 33 34 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 33 35 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 33 36 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 33 37 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 33 38 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 33 39 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 33 40 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 33 41 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 41 42 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 41 43 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 41 44 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 41 45 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 41 46 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 41 47 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 41 48 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 41 49 I 0.17736513507599 0.01872514766536 0.11338628648860 126.904 > 49 50 I 0.67736513507599 0.01872514766536 0.11338628648860 126.904 > 49 51 I 0.17736513507599 0.51872514766536 0.11338628648860 126.904 > 49 52 I 0.67736513507599 0.51872514766536 0.11338628648860 126.904 > 49 53 I 0.17736513507599 0.01872514766536 0.61338628648860 126.904 > 49 54 I 0.67736513507599 0.01872514766536 0.61338628648860 126.904 > 49 55 I 0.17736513507599 0.51872514766536 0.61338628648860 126.904 > 49 56 I 0.67736513507599 0.51872514766536 0.61338628648860 126.904 > 49 57 I 0.35900152823202 0.15905382601179 0.27948348263263 126.904 > 57 58 I 0.85900152823202 0.15905382601179 0.27948348263263 126.904 > 57 59 I 0.35900152823202 0.65905382601179 0.27948348263263 126.904 > 57 60 I 0.85900152823202 0.65905382601179 0.27948348263263 126.904 > 57 61 I 0.35900152823202 0.15905382601179 0.77948348263263 126.904 > 57 62 I 0.85900152823202 0.15905382601179 0.77948348263263 126.904 > 57 63 I 0.35900152823202 0.65905382601179 0.77948348263263 126.904 > 57 64 I 0.85900152823202 0.65905382601179 0.77948348263263 126.904 > 57 65 I 0.04196678639145 0.16279126290968 0.46760854078150 126.904 > 65 66 I 0.54196678639145 0.16279126290968 0.46760854078150 126.904 > 65 67 I 0.04196678639145 0.66279126290968 0.46760854078150 126.904 > 65 68 I 0.54196678639145 0.66279126290968 0.46760854078150 126.904 > 65 69 I 0.04196678639145 0.16279126290968 0.96760854078150 126.904 > 65 70 I 0.54196678639145 0.16279126290968 0.96760854078150 126.904 > 65 71 I 0.04196678639145 0.66279126290968 0.96760854078150 126.904 > 65 72 I 0.54196678639145 0.66279126290968 0.96760854078150 126.904 > 65 73 I 0.45803321360855 0.41279126290968 0.28239145921850 126.904 > 73 74 I 0.95803321360855 0.41279126290968 0.28239145921850 126.904 > 73 75 I 0.45803321360855 0.91279126290968 0.28239145921850 126.904 > 73 76 I 0.95803321360855 0.91279126290968 0.28239145921850 126.904 > 73 77 I 0.45803321360855 0.41279126290968 0.78239145921850 126.904 > 73 78 I 0.95803321360855 0.41279126290968 0.78239145921850 126.904 > 73 79 I 0.45803321360855 0.91279126290968 0.78239145921850 126.904 > 73 80 I 0.95803321360855 0.91279126290968 0.78239145921850 126.904 > 73 81 I 0.14099847176798 0.40905382601179 0.47051651736737 126.904 > 81 82 I 0.64099847176798 0.40905382601179 0.47051651736737 126.904 > 81 83 I 0.14099847176798 0.90905382601179 0.47051651736737 126.904 > 81 84 I 0.64099847176798 0.90905382601179 0.47051651736737 126.904 > 81 85 I 0.14099847176798 0.40905382601179 0.97051651736737 126.904 > 81 86 I 0.64099847176798 0.40905382601179 0.97051651736737 126.904 > 81 87 I 0.14099847176798 0.90905382601179 0.97051651736737 126.904 > 81 88 I 0.64099847176798 0.90905382601179 0.97051651736737 126.904 > 81 89 I 0.32263486492401 0.26872514766536 0.13661371351140 126.904 > 89 90 I 0.82263486492401 0.26872514766536 0.13661371351140 126.904 > 89 91 I 0.32263486492401 0.76872514766536 0.13661371351140 126.904 > 89 92 I 0.82263486492401 0.76872514766536 0.13661371351140 126.904 > 89 93 I 0.32263486492401 0.26872514766536 0.63661371351140 126.904 > 89 94 I 0.82263486492401 0.26872514766536 0.63661371351140 126.904 > 89 95 I 0.32263486492401 0.76872514766536 0.63661371351140 126.904 > 89 96 I 0.82263486492401 0.76872514766536 0.63661371351140 126.904 > 89 97 I 0.17736513507599 0.23127485233464 0.36338628648860 126.904 > 97 98 I 0.67736513507599 0.23127485233464 0.36338628648860 126.904 > 97 99 I 0.17736513507599 0.73127485233464 0.36338628648860 126.904 > 97 100 I 0.67736513507599 0.73127485233464 0.36338628648860 126.904 > 97 101 I 0.17736513507599 0.23127485233464 0.86338628648860 126.904 > 97 102 I 0.67736513507599 0.23127485233464 0.86338628648860 126.904 > 97 103 I 0.17736513507599 0.73127485233464 0.86338628648860 126.904 > 97 104 I 0.67736513507599 0.73127485233464 0.86338628648860 126.904 > 97 105 I 0.35900152823202 0.09094617398821 0.02948348263263 126.904 > 105 106 I 0.85900152823202 0.09094617398821 0.02948348263263 126.904 > 105 107 I 0.35900152823202 0.59094617398821 0.02948348263263 126.904 > 105 108 I 0.85900152823202 0.59094617398821 0.02948348263263 126.904 > 105 109 I 0.35900152823202 0.09094617398821 0.52948348263263 126.904 > 105 110 I 0.85900152823202 0.09094617398821 0.52948348263263 126.904 > 105 111 I 0.35900152823202 0.59094617398821 0.52948348263263 126.904 > 105 112 I 0.85900152823202 0.59094617398821 0.52948348263263 126.904 > 105 113 I 0.04196678639145 0.08720873709032 0.21760854078150 126.904 > 113 114 I 0.54196678639145 0.08720873709032 0.21760854078150 126.904 > 113 115 I 0.04196678639145 0.58720873709032 0.21760854078150 126.904 > 113 116 I 0.54196678639145 0.58720873709032 0.21760854078150 126.904 > 113 117 I 0.04196678639145 0.08720873709032 0.71760854078150 126.904 > 113 118 I 0.54196678639145 0.08720873709032 0.71760854078150 126.904 > 113 119 I 0.04196678639145 0.58720873709032 0.71760854078150 126.904 > 113 120 I 0.54196678639145 0.58720873709032 0.71760854078150 126.904 > 113 121 I 0.45803321360855 0.33720873709032 0.03239145921850 126.904 > 121 122 I 0.95803321360855 0.33720873709032 0.03239145921850 126.904 > 121 123 I 0.45803321360855 0.83720873709032 0.03239145921850 126.904 > 121 124 I 0.95803321360855 0.83720873709032 0.03239145921850 126.904 > 121 125 I 0.45803321360855 0.33720873709032 0.53239145921850 126.904 > 121 126 I 0.95803321360855 0.33720873709032 0.53239145921850 126.904 > 121 127 I 0.45803321360855 0.83720873709032 0.53239145921850 126.904 > 121 128 I 0.95803321360855 0.83720873709032 0.53239145921850 126.904 > 121 129 I 0.14099847176798 0.34094617398821 0.22051651736737 126.904 > 129 130 I 0.64099847176798 0.34094617398821 0.22051651736737 126.904 > 129 131 I 0.14099847176798 0.84094617398821 0.22051651736737 126.904 > 129 132 I 0.64099847176798 0.84094617398821 0.22051651736737 126.904 > 129 133 I 0.14099847176798 0.34094617398821 0.72051651736737 126.904 > 129 134 I 0.64099847176798 0.34094617398821 0.72051651736737 126.904 > 129 135 I 0.14099847176798 0.84094617398821 0.72051651736737 126.904 > 129 136 I 0.64099847176798 0.84094617398821 0.72051651736737 126.904 > 129 137 I 0.32263486492401 0.48127485233464 0.38661371351140 126.904 > 137 138 I 0.82263486492401 0.48127485233464 0.38661371351140 126.904 > 137 139 I 0.32263486492401 0.98127485233464 0.38661371351140 126.904 > 137 140 I 0.82263486492401 0.98127485233464 0.38661371351140 126.904 > 137 141 I 0.32263486492401 0.48127485233464 0.88661371351140 126.904 > 137 142 I 0.82263486492401 0.48127485233464 0.88661371351140 126.904 > 137 143 I 0.32263486492401 0.98127485233464 0.88661371351140 126.904 > 137 144 I 0.82263486492401 0.98127485233464 0.88661371351140 126.904 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1608113 0.0000000 -0.0110201 0.0000000 4.2804220 0.0000000 -0.0110192 0.0000000 4.2336324 -------------------------- Born effective charges -------------------------- 1 Ba 2.6197082 0.0104981 0.0871715 -0.1459737 2.9148646 0.0146958 0.0180542 0.1026815 2.6732929 2 Ba 2.6197082 0.0104981 0.0871715 -0.1459737 2.9148646 0.0146958 0.0180542 0.1026815 2.6732929 3 Ba 2.6197082 -0.0104981 0.0871715 0.1459737 2.9148646 -0.0146958 0.0180542 -0.1026815 2.6732929 4 Ba 2.6197082 -0.0104981 0.0871715 0.1459737 2.9148646 -0.0146958 0.0180542 -0.1026815 2.6732929 5 Sr 2.1369736 -0.0135999 -0.0835948 -0.1480384 2.3716701 0.0915831 0.0685361 -0.0230705 2.1630079 6 Sr 2.1369736 0.0135999 -0.0835948 0.1480384 2.3716701 -0.0915831 0.0685361 0.0230705 2.1630079 7 I -1.4157131 0.4027818 0.1685447 0.4337166 -1.2700734 0.0850968 0.1965354 0.0827176 -1.0908838 8 I -1.0003864 0.1381339 -0.3616043 0.0962933 -1.6672078 -0.1783669 -0.3753839 -0.1887646 -1.3531927 9 I -1.2720954 0.1813684 0.1476855 0.1472258 -1.1634185 -0.0426619 0.1265263 -0.0534047 -1.3107203 10 I -1.2720954 -0.1813684 0.1476855 -0.1472258 -1.1634185 0.0426619 0.1265263 0.0534047 -1.3107203 11 I -1.0003864 -0.1381339 -0.3616043 -0.0962933 -1.6672078 0.1783669 -0.3753839 0.1887646 -1.3531927 12 I -1.4157131 -0.4027818 0.1685447 -0.4337166 -1.2700734 -0.0850968 0.1965354 -0.0827176 -1.0908838 13 I -1.4157131 -0.4027818 0.1685447 -0.4337166 -1.2700734 -0.0850968 0.1965354 -0.0827176 -1.0908838 14 I -1.0003864 -0.1381339 -0.3616043 -0.0962933 -1.6672078 0.1783669 -0.3753839 0.1887646 -1.3531927 15 I -1.2720954 -0.1813684 0.1476855 -0.1472258 -1.1634185 0.0426619 0.1265263 0.0534047 -1.3107203 16 I -1.2720954 0.1813684 0.1476855 0.1472258 -1.1634185 -0.0426619 0.1265263 -0.0534047 -1.3107203 17 I -1.0003864 0.1381339 -0.3616043 0.0962933 -1.6672078 -0.1783669 -0.3753839 -0.1887646 -1.3531927 18 I -1.4157131 0.4027818 0.1685447 0.4337166 -1.2700734 0.0850968 0.1965354 0.0827176 -1.0908838 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 0.842 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.953 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 10.004 0.000 5.059) 11.210 0.281 ( 10.481 0.000 8.395) 13.429 0.409 ( 13.813 0.000 14.259) 19.853 0.793 ( -4.540 0.000 -1.222) 4.701 0.827 ( -2.772 0.000 -5.851) 6.475 0.892 ( -8.124 0.000 -2.882) 8.620 0.903 ( -1.246 0.000 2.293) 2.610 0.958 ( 0.386 0.000 -2.275) 2.307 1.065 ( -0.278 0.000 0.278) 0.394 1.197 ( -1.854 0.000 2.514) 3.124 1.202 ( -0.541 0.000 -1.049) 1.180 1.223 ( 6.468 0.000 -6.313) 9.039 1.259 ( 0.402 0.000 -0.463) 0.613 1.278 ( -3.146 0.000 -0.293) 3.159 1.347 ( -3.347 0.000 3.713) 4.999 1.399 ( 3.549 0.000 1.245) 3.761 1.530 ( -0.470 0.000 1.286) 1.369 1.548 ( 2.520 0.000 -1.842) 3.122 1.571 ( -0.752 0.000 -4.259) 4.325 1.578 ( -3.369 0.000 -2.788) 4.374 1.652 ( -1.096 0.000 -0.773) 1.341 1.660 ( 0.724 0.000 2.810) 2.902 1.712 ( -2.098 0.000 2.546) 3.299 1.724 ( -1.599 0.000 -1.598) 2.261 1.749 ( -1.917 0.000 3.876) 4.324 1.879 ( 3.347 0.000 1.683) 3.747 1.927 ( -0.513 0.000 -0.203) 0.551 1.933 ( 1.704 0.000 -1.782) 2.465 1.992 ( 11.662 0.000 -9.901) 15.298 2.141 ( -4.679 0.000 0.192) 4.683 2.160 ( 1.535 0.000 2.037) 2.551 2.230 ( 0.861 0.000 -0.262) 0.900 2.324 ( -3.809 0.000 1.701) 4.171 2.345 ( -2.511 0.000 1.153) 2.763 2.457 ( -2.564 0.000 4.716) 5.368 2.506 ( -1.471 0.000 0.584) 1.582 2.524 ( 0.151 0.000 6.045) 6.047 2.554 ( 1.990 0.000 -0.173) 1.997 2.571 ( -2.860 0.000 -0.333) 2.880 2.618 ( 0.499 0.000 0.110) 0.511 2.664 ( 1.593 0.000 0.070) 1.595 2.784 ( 0.476 0.000 -0.166) 0.504 2.864 ( 0.711 0.000 -2.417) 2.519 2.932 ( -1.628 0.000 -2.330) 2.843 3.023 ( -1.180 0.000 1.495) 1.905 3.040 ( 1.248 0.000 -0.332) 1.291 3.059 ( -0.003 0.000 -0.359) 0.359 3.210 ( -1.296 0.000 -1.106) 1.704 3.946 ( -0.183 0.000 -1.314) 1.327 4.020 ( -2.512 0.000 2.970) 3.890 4.202 ( 2.591 0.000 1.298) 2.897 4.208 ( 8.338 0.000 -12.642) 15.144 4.530 ( -0.397 0.000 0.995) 1.072 4.649 ( -5.968 0.000 5.776) 8.305 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 6.676 0.000 3.230) 7.416 0.508 ( 6.198 0.000 6.079) 8.681 0.677 ( -4.712 0.000 -5.188) 7.008 0.708 ( -1.389 0.000 3.546) 3.808 0.728 ( -5.808 0.000 -2.816) 6.455 0.732 ( 4.038 0.000 6.877) 7.975 0.930 ( -0.647 0.000 -1.857) 1.967 0.947 ( 1.473 0.000 -0.310) 1.506 1.074 ( -0.512 0.000 3.355) 3.393 1.086 ( -5.269 0.000 -3.600) 6.381 1.176 ( -0.446 0.000 -0.696) 0.826 1.245 ( 0.636 0.000 -3.945) 3.996 1.254 ( 2.394 0.000 -3.846) 4.530 1.301 ( 1.627 0.000 0.684) 1.765 1.340 ( 1.003 0.000 0.742) 1.248 1.420 ( -1.481 0.000 -1.710) 2.262 1.494 ( -0.833 0.000 -3.230) 3.336 1.523 ( -2.545 0.000 -0.094) 2.547 1.534 ( 0.937 0.000 -2.243) 2.430 1.565 ( 0.851 0.000 2.264) 2.418 1.630 ( -1.485 0.000 -0.656) 1.623 1.660 ( -1.852 0.000 0.135) 1.857 1.688 ( -0.859 0.000 -0.821) 1.188 1.740 ( -1.133 0.000 1.762) 2.095 1.772 ( 2.223 0.000 2.384) 3.259 1.915 ( 1.832 0.000 -2.482) 3.085 1.920 ( 0.788 0.000 0.697) 1.052 1.974 ( 2.572 0.000 -0.097) 2.574 2.054 ( -4.747 0.000 0.504) 4.773 2.077 ( 5.429 0.000 -2.968) 6.188 2.199 ( 0.239 0.000 2.207) 2.219 2.241 ( -0.403 0.000 -0.496) 0.639 2.280 ( -3.212 0.000 1.180) 3.422 2.300 ( -2.418 0.000 1.421) 2.805 2.473 ( 0.412 0.000 1.523) 1.578 2.499 ( 0.102 0.000 0.184) 0.211 2.518 ( -2.560 0.000 -0.038) 2.561 2.568 ( 0.144 0.000 -0.315) 0.346 2.593 ( 2.226 0.000 2.109) 3.066 2.628 ( 0.063 0.000 -0.002) 0.063 2.717 ( 2.958 0.000 1.937) 3.535 2.791 ( 0.575 0.000 -0.693) 0.901 2.841 ( -1.087 0.000 -0.358) 1.144 2.844 ( -4.663 0.000 -3.335) 5.733 3.010 ( -0.075 0.000 -0.223) 0.236 3.057 ( 1.380 0.000 -0.995) 1.701 3.088 ( 1.714 0.000 1.391) 2.208 3.162 ( -2.684 0.000 -1.370) 3.014 3.922 ( -0.405 0.000 -2.004) 2.044 4.010 ( -1.106 0.000 0.694) 1.305 4.206 ( 3.477 0.000 -5.513) 6.517 4.274 ( 3.402 0.000 2.161) 4.030 4.537 ( -0.535 0.000 1.576) 1.665 4.608 ( -3.700 0.000 1.833) 4.129 ======================= Grid point 3 (4/63) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( -0.185 0.000 0.669) 0.694 0.523 ( -3.458 0.000 -2.003) 3.996 0.606 ( -0.747 0.000 0.331) 0.817 0.692 ( -1.289 0.000 2.989) 3.255 0.751 ( 6.264 0.000 1.544) 6.451 0.790 ( -0.742 0.000 -2.586) 2.690 0.884 ( -2.431 0.000 0.153) 2.436 0.908 ( -3.780 0.000 -0.995) 3.909 1.043 ( -1.594 0.000 1.550) 2.223 1.086 ( -3.996 0.000 -3.141) 5.083 1.161 ( 3.173 0.000 0.593) 3.227 1.245 ( 0.267 0.000 -1.430) 1.454 1.263 ( 2.671 0.000 2.831) 3.892 1.308 ( 4.185 0.000 -2.494) 4.872 1.378 ( 0.279 0.000 -2.134) 2.152 1.406 ( 3.732 0.000 -1.458) 4.007 1.469 ( 1.397 0.000 -3.376) 3.653 1.483 ( -3.273 0.000 -2.686) 4.234 1.507 ( -2.577 0.000 6.475) 6.969 1.565 ( -3.314 0.000 -2.976) 4.454 1.618 ( -2.772 0.000 -1.311) 3.066 1.618 ( 1.458 0.000 2.037) 2.504 1.686 ( 0.418 0.000 0.019) 0.418 1.736 ( 1.644 0.000 0.107) 1.648 1.839 ( -0.131 0.000 3.492) 3.494 1.882 ( -2.121 0.000 -1.534) 2.618 1.950 ( 2.969 0.000 -1.527) 3.339 1.972 ( -0.648 0.000 -1.315) 1.466 2.037 ( 0.276 0.000 0.395) 0.481 2.088 ( -1.091 0.000 -0.850) 1.383 2.204 ( -2.644 0.000 2.366) 3.549 2.209 ( -0.535 0.000 -0.322) 0.625 2.270 ( 1.415 0.000 -0.026) 1.415 2.340 ( 2.789 0.000 2.968) 4.073 2.495 ( -0.798 0.000 1.443) 1.649 2.500 ( 1.096 0.000 0.232) 1.120 2.504 ( -0.858 0.000 1.177) 1.457 2.561 ( -0.514 0.000 -1.450) 1.539 2.589 ( -2.791 0.000 -2.178) 3.540 2.636 ( 1.925 0.000 -0.259) 1.942 2.753 ( -1.272 0.000 -2.184) 2.528 2.754 ( -2.748 0.000 -1.776) 3.272 2.782 ( 1.388 0.000 2.116) 2.531 2.863 ( 2.075 0.000 2.093) 2.948 3.014 ( 0.519 0.000 -0.154) 0.541 3.049 ( -0.859 0.000 -2.273) 2.430 3.108 ( -1.716 0.000 -0.473) 1.780 3.131 ( 1.509 0.000 1.122) 1.880 3.894 ( -0.401 0.000 -1.536) 1.587 4.001 ( -0.467 0.000 0.083) 0.474 4.202 ( 1.430 0.000 -2.413) 2.805 4.346 ( 2.219 0.000 1.751) 2.827 4.545 ( -0.386 0.000 1.202) 1.262 4.576 ( -1.813 0.000 0.724) 1.953 ======================= Grid point 4 (5/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 0.000 0.000) 0.000 0.482 ( 0.000 0.000 0.000) 0.000 0.626 ( 0.000 0.000 0.000) 0.000 0.727 ( -0.000 0.000 -0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.910 ( -0.000 0.000 -0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 -0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 -0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 -0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 -0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.786 ( -0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.979 ( -0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.428 ( -0.000 0.000 -0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 -0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.656 ( -0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 -0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/63) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 0.000 13.539 0.000) 13.539 0.310 ( 0.000 13.645 0.000) 13.645 0.499 ( 0.000 21.280 0.000) 21.280 0.807 ( 0.000 -0.877 0.000) 0.877 0.855 ( 0.000 -0.215 0.000) 0.215 0.929 ( 0.000 -1.775 0.000) 1.775 0.968 ( 0.000 -3.621 0.000) 3.621 1.021 ( 0.000 -0.565 0.000) 0.565 1.035 ( 0.000 -0.096 0.000) 0.096 1.066 ( 0.000 -1.972 0.000) 1.972 1.207 ( 0.000 -2.397 0.000) 2.397 1.246 ( 0.000 1.613 0.000) 1.613 1.256 ( 0.000 -3.467 0.000) 3.467 1.313 ( 0.000 -2.897 0.000) 2.897 1.345 ( 0.000 0.335 0.000) 0.335 1.349 ( 0.000 1.656 0.000) 1.656 1.477 ( 0.000 -1.811 0.000) 1.811 1.507 ( 0.000 -3.883 0.000) 3.883 1.523 ( 0.000 -0.507 0.000) 0.507 1.553 ( 0.000 -1.376 0.000) 1.376 1.581 ( 0.000 -2.850 0.000) 2.850 1.612 ( 0.000 -2.986 0.000) 2.986 1.745 ( 0.000 -0.784 0.000) 0.784 1.762 ( 0.000 4.022 0.000) 4.022 1.789 ( 0.000 1.453 0.000) 1.453 1.817 ( 0.000 -4.101 0.000) 4.101 1.919 ( 0.000 2.623 0.000) 2.623 1.930 ( 0.000 -1.965 0.000) 1.965 1.958 ( 0.000 5.272 0.000) 5.272 2.131 ( 0.000 1.757 0.000) 1.757 2.138 ( 0.000 -6.689 0.000) 6.689 2.224 ( 0.000 -1.065 0.000) 1.065 2.242 ( 0.000 1.371 0.000) 1.371 2.351 ( 0.000 -2.160 0.000) 2.160 2.403 ( 0.000 3.836 0.000) 3.836 2.464 ( 0.000 -0.249 0.000) 0.249 2.496 ( 0.000 -1.711 0.000) 1.711 2.524 ( 0.000 -1.772 0.000) 1.772 2.571 ( 0.000 -4.524 0.000) 4.524 2.604 ( 0.000 0.500 0.000) 0.500 2.609 ( 0.000 -0.904 0.000) 0.904 2.715 ( 0.000 -1.229 0.000) 1.229 2.797 ( 0.000 1.399 0.000) 1.399 2.953 ( 0.000 -1.047 0.000) 1.047 2.957 ( 0.000 -3.537 0.000) 3.537 3.023 ( 0.000 -0.719 0.000) 0.719 3.200 ( 0.000 7.278 0.000) 7.278 3.445 ( 0.000 -0.881 0.000) 0.881 3.890 ( 0.000 2.275 0.000) 2.275 4.056 ( 0.000 -1.327 0.000) 1.327 4.173 ( 0.000 1.821 0.000) 1.821 4.405 ( 0.000 -3.098 0.000) 3.098 4.587 ( 0.000 0.135 0.000) 0.135 4.621 ( 0.000 -0.604 0.000) 0.604 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.12 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 3.902 8.043 2.969) 9.420 0.367 ( 5.533 9.648 1.556) 11.230 0.671 ( 7.201 13.124 7.626) 16.800 0.755 ( -3.240 -0.119 -1.320) 3.500 0.824 ( -5.580 -2.484 -2.494) 6.597 0.888 ( -3.245 0.950 -4.125) 5.334 0.918 ( -2.202 -1.224 1.027) 2.720 0.951 ( -1.602 2.050 -0.703) 2.695 1.059 ( 0.595 -3.140 -1.597) 3.572 1.098 ( 1.146 -3.368 -0.519) 3.596 1.178 ( -2.551 -2.195 -1.096) 3.539 1.197 ( 1.991 -2.529 -2.038) 3.810 1.279 ( -2.007 0.276 1.345) 2.432 1.298 ( -1.062 -0.954 0.821) 1.646 1.337 ( -2.907 -2.184 3.218) 4.855 1.414 ( 3.457 0.710 0.468) 3.559 1.455 ( 0.594 -4.121 -1.077) 4.301 1.501 ( -0.494 -1.733 3.151) 3.630 1.543 ( 0.507 0.289 -1.036) 1.189 1.547 ( -2.893 -1.618 -1.642) 3.700 1.602 ( 2.200 -2.005 -0.744) 3.068 1.622 ( 0.173 -3.722 0.254) 3.734 1.739 ( -0.767 3.247 -1.159) 3.532 1.753 ( -0.627 -1.708 2.067) 2.754 1.785 ( -0.489 2.220 -0.769) 2.400 1.817 ( -0.301 -4.613 -0.353) 4.636 1.899 ( -2.103 2.158 1.209) 3.247 1.974 ( 6.095 -3.316 -1.719) 7.149 2.004 ( 4.921 5.949 -0.013) 7.720 2.158 ( 1.016 0.871 1.444) 1.969 2.194 ( -1.121 -6.242 3.957) 7.475 2.204 ( -0.317 0.184 1.195) 1.250 2.231 ( 0.042 -1.672 -0.779) 1.845 2.330 ( -0.849 -0.204 -1.398) 1.648 2.409 ( -0.105 1.041 0.453) 1.141 2.469 ( 1.062 -0.842 1.174) 1.793 2.515 ( -1.021 -2.314 -0.005) 2.529 2.549 ( -0.296 -0.942 0.426) 1.075 2.571 ( -1.505 0.536 0.175) 1.607 2.613 ( 4.502 -3.396 2.466) 6.155 2.641 ( 1.280 0.071 0.685) 1.453 2.728 ( 2.761 -4.772 -1.442) 5.699 2.803 ( 0.582 1.422 0.136) 1.543 2.916 ( -1.645 -1.030 -2.896) 3.486 2.964 ( 0.919 -2.793 0.626) 3.006 3.043 ( 0.023 -0.301 2.224) 2.244 3.173 ( -2.006 6.969 -1.515) 7.409 3.373 ( -5.385 3.771 -2.306) 6.967 3.922 ( 1.733 0.722 1.087) 2.169 4.051 ( -0.704 -0.441 -0.319) 0.890 4.178 ( 1.923 1.116 -1.456) 2.657 4.311 ( -0.692 1.556 -8.361) 8.533 4.549 ( -1.312 1.452 0.507) 2.022 4.632 ( -4.230 -1.224 4.808) 6.520 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 4.161 1.187 5.826) 7.257 0.493 ( 7.400 2.620 3.168) 8.465 0.674 ( -1.595 -1.322 -5.286) 5.678 0.686 ( -5.773 -1.200 0.459) 5.914 0.738 ( -6.302 2.031 -0.577) 6.647 0.827 ( 1.601 3.684 -0.268) 4.026 0.930 ( -1.108 1.359 0.952) 1.995 0.960 ( 0.454 0.615 1.021) 1.276 1.042 ( -1.745 -2.005 -1.179) 2.908 1.060 ( 1.649 -2.346 -2.204) 3.617 1.117 ( -1.206 -3.453 -0.479) 3.689 1.217 ( -1.300 -1.927 -2.231) 3.222 1.279 ( 0.578 -0.602 -0.413) 0.931 1.313 ( 0.457 -0.222 1.948) 2.013 1.330 ( -0.411 -2.035 2.581) 3.313 1.413 ( -1.340 -0.613 -0.037) 1.474 1.450 ( -1.334 -2.499 -4.485) 5.305 1.482 ( -0.774 -1.849 0.287) 2.025 1.513 ( -0.901 -2.882 1.444) 3.348 1.553 ( 1.130 1.206 -1.620) 2.314 1.616 ( 0.395 -1.129 -0.549) 1.316 1.637 ( 0.831 -1.805 2.399) 3.115 1.700 ( -2.309 2.711 -0.861) 3.664 1.754 ( -1.593 0.424 0.283) 1.672 1.779 ( 0.688 -1.396 1.045) 1.875 1.815 ( 1.084 -1.932 -0.772) 2.346 1.897 ( 0.284 0.665 0.892) 1.149 2.038 ( 1.578 -2.136 -0.495) 2.701 2.089 ( 4.791 4.747 -0.956) 6.812 2.142 ( -3.647 0.003 1.305) 3.873 2.184 ( 0.400 2.206 -1.118) 2.506 2.214 ( -0.749 -2.356 1.367) 2.825 2.263 ( 2.034 -1.451 0.151) 2.503 2.324 ( 0.710 0.440 0.931) 1.251 2.416 ( 0.373 -0.825 1.091) 1.418 2.487 ( -1.383 -2.213 0.617) 2.681 2.528 ( 1.675 -1.959 2.819) 3.820 2.538 ( -0.620 -0.645 0.963) 1.314 2.568 ( 0.629 0.830 -0.124) 1.049 2.631 ( -0.903 -1.086 -2.627) 2.983 2.673 ( 1.303 -2.161 -0.158) 2.528 2.785 ( 2.813 -4.141 1.671) 5.278 2.811 ( 0.081 2.230 -0.248) 2.245 2.874 ( 0.051 0.788 -1.719) 1.892 2.994 ( 1.646 -4.106 0.579) 4.461 3.053 ( -1.662 2.184 1.220) 3.004 3.118 ( -1.360 3.541 -2.164) 4.367 3.253 ( -5.426 4.272 -2.811) 7.456 3.941 ( 0.180 1.535 -0.685) 1.690 4.029 ( -1.070 0.757 -0.151) 1.320 4.200 ( 2.999 0.060 -3.148) 4.348 4.277 ( 2.133 -0.163 -0.601) 2.222 4.545 ( -1.151 0.721 1.818) 2.270 4.601 ( -3.582 -0.584 2.081) 4.184 ======================= Grid point 12 (9/63) ======================= q-point: ( 0.38 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -1.669 0.025 0.820) 1.860 0.533 ( -3.125 0.325 -0.776) 3.236 0.619 ( -0.952 1.727 -0.666) 2.081 0.687 ( -0.236 -0.272 3.817) 3.834 0.748 ( 6.461 0.628 3.161) 7.220 0.776 ( -0.765 -1.142 -6.347) 6.495 0.898 ( -1.062 1.383 0.759) 1.902 0.934 ( -3.605 2.032 0.405) 4.158 1.054 ( -1.128 0.464 2.284) 2.590 1.085 ( -3.259 0.391 -2.946) 4.411 1.110 ( 3.110 -3.964 0.337) 5.049 1.164 ( 3.758 -5.800 -3.724) 7.851 1.239 ( -3.702 -3.155 1.794) 5.184 1.318 ( -0.036 -3.654 -3.635) 5.155 1.350 ( -0.889 -0.836 0.919) 1.528 1.416 ( 0.507 1.879 0.352) 1.977 1.428 ( -0.074 -4.391 2.346) 4.979 1.457 ( -0.968 -1.296 -0.661) 1.747 1.514 ( -0.436 -2.807 1.052) 3.029 1.546 ( 0.910 3.601 -1.886) 4.166 1.599 ( -1.145 1.399 -1.891) 2.616 1.661 ( -0.412 -0.271 -0.605) 0.781 1.674 ( 0.043 -1.673 2.312) 2.854 1.762 ( 0.952 2.138 1.141) 2.604 1.794 ( -0.288 -2.512 0.226) 2.539 1.835 ( 2.300 0.385 -0.040) 2.332 1.913 ( 1.179 0.150 -0.360) 1.242 2.020 ( -2.785 1.164 0.244) 3.028 2.089 ( -1.792 2.843 -1.924) 3.872 2.124 ( -0.055 1.270 0.115) 1.276 2.157 ( -1.050 -1.632 -0.533) 2.013 2.264 ( 3.567 0.569 1.585) 3.945 2.305 ( 2.284 -2.122 1.494) 3.457 2.344 ( 0.087 5.483 0.820) 5.544 2.440 ( 0.694 -3.373 0.031) 3.444 2.471 ( -1.749 -2.259 0.924) 3.002 2.530 ( -0.957 1.463 1.564) 2.346 2.548 ( -0.212 -1.323 -3.147) 3.420 2.602 ( 0.915 1.822 -0.760) 2.176 2.614 ( 2.530 -2.467 2.636) 4.409 2.677 ( -0.724 -2.166 0.002) 2.284 2.796 ( -0.751 2.499 0.065) 2.610 2.833 ( 1.285 -0.453 0.126) 1.368 2.863 ( -0.339 1.439 -0.661) 1.619 3.011 ( -0.132 0.259 -0.442) 0.529 3.042 ( 1.475 -1.829 -0.402) 2.384 3.093 ( -0.905 -0.606 -0.080) 1.092 3.144 ( -3.960 1.453 -2.203) 4.758 3.925 ( -0.410 2.370 -1.124) 2.655 4.018 ( -0.372 0.966 0.134) 1.044 4.206 ( 1.424 0.581 -1.883) 2.431 4.326 ( 2.139 -1.664 1.257) 2.988 4.546 ( -0.761 0.148 1.249) 1.471 4.569 ( -2.008 -0.493 0.787) 2.212 ======================= Grid point 13 (10/63) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -0.000 -0.543 0.000) 0.543 0.498 ( 0.000 1.122 -0.000) 1.122 0.627 ( 0.000 0.755 -0.000) 0.755 0.698 ( -0.000 -2.054 -0.000) 2.054 0.732 ( -0.000 0.759 0.000) 0.759 0.853 ( 0.000 4.421 0.000) 4.421 0.903 ( -0.000 1.700 -0.000) 1.700 0.934 ( -0.000 1.685 -0.000) 1.685 0.954 ( 0.000 -1.332 0.000) 1.332 1.048 ( 0.000 2.082 -0.000) 2.082 1.160 ( -0.000 -4.102 0.000) 4.102 1.206 ( -0.000 -2.772 0.000) 2.772 1.222 ( 0.000 -9.325 -0.000) 9.325 1.282 ( -0.000 -5.078 -0.000) 5.078 1.326 ( 0.000 -1.066 0.000) 1.066 1.424 ( 0.000 -3.734 -0.000) 3.734 1.438 ( -0.000 1.258 0.000) 1.258 1.454 ( -0.000 -2.156 0.000) 2.156 1.511 ( 0.000 -1.978 -0.000) 1.978 1.559 ( 0.000 6.829 0.000) 6.829 1.566 ( 0.000 2.311 0.000) 2.311 1.662 ( -0.000 -2.681 0.000) 2.681 1.684 ( 0.000 -1.223 -0.000) 1.223 1.782 ( -0.018 -3.390 0.005) 3.390 1.782 ( 0.018 2.419 -0.005) 2.419 1.867 ( -0.000 1.411 -0.000) 1.411 1.929 ( 0.000 -0.700 0.000) 0.700 1.983 ( 0.000 4.826 -0.000) 4.826 2.054 ( 0.000 1.121 0.000) 1.121 2.115 ( 0.000 3.354 0.000) 3.354 2.154 ( 0.000 -4.551 0.000) 4.551 2.326 ( -0.000 2.665 -0.000) 2.665 2.331 ( 0.000 5.170 0.000) 5.170 2.362 ( 0.000 -5.833 0.000) 5.833 2.403 ( 0.000 -1.589 -0.000) 1.589 2.468 ( 0.000 -2.329 0.000) 2.329 2.535 ( -0.000 0.920 0.000) 0.920 2.540 ( 0.000 2.010 -0.000) 2.010 2.609 ( 0.000 2.788 -0.000) 2.788 2.655 ( -0.000 -1.203 0.000) 1.203 2.657 ( 0.000 -1.951 -0.000) 1.951 2.790 ( 0.000 1.607 0.000) 1.607 2.848 ( -0.000 3.253 -0.000) 3.253 2.851 ( 0.000 -2.141 0.000) 2.141 3.010 ( 0.000 0.624 0.000) 0.624 3.056 ( 0.000 -1.716 -0.000) 1.716 3.075 ( 0.000 1.408 0.000) 1.408 3.102 ( 0.000 -4.041 0.000) 4.041 3.914 ( 0.000 2.567 0.000) 2.567 4.016 ( 0.000 1.087 0.000) 1.087 4.208 ( 0.000 0.848 0.000) 0.848 4.353 ( 0.000 -1.896 0.000) 1.896 4.547 ( 0.000 -0.122 0.000) 0.122 4.556 ( 0.000 -0.623 0.000) 0.623 ======================= Grid point 18 (11/63) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 10.668 0.000) 10.668 0.598 ( 0.000 12.204 0.000) 12.204 0.759 ( 0.000 -5.394 0.000) 5.394 0.807 ( 0.000 -4.895 0.000) 4.895 0.846 ( 0.000 4.649 0.000) 4.649 0.872 ( 0.000 1.114 0.000) 1.114 0.922 ( 0.000 -3.591 0.000) 3.591 0.994 ( 0.000 1.389 0.000) 1.389 1.024 ( 0.000 0.544 0.000) 0.544 1.100 ( 0.000 1.561 0.000) 1.561 1.111 ( 0.000 2.115 0.000) 2.115 1.204 ( 0.000 -5.712 0.000) 5.712 1.219 ( 0.000 -0.217 0.000) 0.217 1.278 ( 0.000 -2.000 0.000) 2.000 1.351 ( 0.000 -0.295 0.000) 0.295 1.375 ( 0.000 0.398 0.000) 0.398 1.421 ( 0.000 -0.923 0.000) 0.923 1.462 ( 0.000 -4.013 0.000) 4.013 1.498 ( 0.000 0.118 0.000) 0.118 1.522 ( 0.000 -1.332 0.000) 1.332 1.556 ( 0.000 1.517 0.000) 1.517 1.578 ( 0.000 0.059 0.000) 0.059 1.745 ( 0.000 -0.676 0.000) 0.676 1.746 ( 0.000 1.216 0.000) 1.216 1.802 ( 0.000 -1.122 0.000) 1.122 1.811 ( 0.000 -3.340 0.000) 3.340 1.851 ( 0.000 1.430 0.000) 1.430 1.950 ( 0.000 -7.136 0.000) 7.136 2.043 ( 0.000 5.627 0.000) 5.627 2.089 ( 0.000 5.709 0.000) 5.709 2.151 ( 0.000 -2.634 0.000) 2.634 2.214 ( 0.000 -4.726 0.000) 4.726 2.231 ( 0.000 2.650 0.000) 2.650 2.284 ( 0.000 -2.206 0.000) 2.206 2.441 ( 0.000 -1.828 0.000) 1.828 2.451 ( 0.000 -1.941 0.000) 1.941 2.495 ( 0.000 2.852 0.000) 2.852 2.524 ( 0.000 5.269 0.000) 5.269 2.556 ( 0.000 1.546 0.000) 1.546 2.569 ( 0.000 -2.634 0.000) 2.634 2.598 ( 0.000 -1.253 0.000) 1.253 2.649 ( 0.000 -4.930 0.000) 4.930 2.831 ( 0.000 1.468 0.000) 1.468 2.868 ( 0.000 -2.620 0.000) 2.620 2.972 ( 0.000 1.260 0.000) 1.260 3.000 ( 0.000 -1.258 0.000) 1.258 3.337 ( 0.000 4.880 0.000) 4.880 3.413 ( 0.000 -2.198 0.000) 2.198 3.950 ( 0.000 3.002 0.000) 3.002 4.013 ( 0.000 -2.526 0.000) 2.526 4.230 ( 0.000 3.396 0.000) 3.396 4.318 ( 0.000 -4.392 0.000) 4.392 4.594 ( 0.000 0.444 0.000) 0.444 4.606 ( 0.000 -0.651 0.000) 0.651 ======================= Grid point 19 (12/63) ======================= q-point: ( 0.12 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -2.884 10.103 -1.948) 10.685 0.594 ( 1.632 10.041 -2.572) 10.493 0.692 ( -3.768 -5.406 -3.878) 7.646 0.758 ( -3.763 -1.794 -2.112) 4.673 0.830 ( 1.948 -1.176 -1.213) 2.578 0.882 ( -2.277 -3.471 -2.590) 4.893 0.944 ( 1.390 0.873 -0.560) 1.734 0.980 ( -2.210 1.306 1.603) 3.027 1.023 ( -0.252 1.017 -0.074) 1.050 1.074 ( -3.003 -1.215 -1.700) 3.659 1.113 ( -0.139 1.061 1.464) 1.813 1.163 ( -0.965 1.271 0.808) 1.789 1.200 ( -2.763 -4.129 1.003) 5.069 1.260 ( -2.564 -3.038 1.875) 4.395 1.348 ( -2.858 2.773 4.245) 5.820 1.403 ( -1.702 -0.936 1.945) 2.749 1.440 ( 2.822 0.447 1.123) 3.070 1.497 ( -1.563 0.313 1.593) 2.253 1.512 ( 2.950 -3.394 -0.376) 4.512 1.518 ( -1.841 -0.529 -1.633) 2.517 1.569 ( 2.251 -0.791 1.982) 3.102 1.576 ( 1.672 -0.747 -1.895) 2.635 1.706 ( -0.881 1.126 1.516) 2.084 1.765 ( -2.381 -1.877 0.778) 3.130 1.804 ( 2.452 2.003 -1.099) 3.351 1.836 ( 0.341 2.968 -0.201) 2.994 1.876 ( 5.218 -4.086 -1.247) 6.744 1.959 ( -0.148 -8.190 1.940) 8.418 2.011 ( -4.097 5.155 2.139) 6.923 2.122 ( 0.680 0.248 0.411) 0.832 2.155 ( 2.713 0.395 -0.476) 2.782 2.207 ( 1.209 0.200 -0.233) 1.247 2.264 ( 1.576 1.587 -0.576) 2.310 2.305 ( 2.840 -2.196 -1.289) 3.814 2.436 ( -0.856 -0.550 0.404) 1.095 2.442 ( -0.533 -2.003 0.324) 2.098 2.497 ( 0.029 3.170 -2.879) 4.282 2.546 ( 2.414 0.924 2.904) 3.887 2.564 ( 0.051 -0.100 0.416) 0.431 2.581 ( 1.478 0.087 -0.510) 1.566 2.612 ( 2.273 -3.156 -0.295) 3.900 2.637 ( -1.236 -3.251 0.302) 3.491 2.838 ( 0.566 1.510 0.325) 1.644 2.872 ( 0.916 -1.922 -0.315) 2.152 2.966 ( -0.837 1.813 0.286) 2.017 3.013 ( -0.142 -2.112 1.953) 2.881 3.311 ( -2.553 5.124 -1.080) 5.826 3.387 ( -2.921 -1.677 -0.842) 3.472 3.961 ( 1.015 2.436 0.291) 2.655 4.016 ( 0.606 -2.327 -0.471) 2.450 4.223 ( 0.614 2.694 -1.835) 3.317 4.286 ( -0.180 -2.693 -4.130) 4.934 4.580 ( -1.967 1.224 1.429) 2.723 4.605 ( -2.712 -1.154 3.100) 4.277 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -0.224 3.834 3.764) 5.378 0.583 ( -1.394 -0.376 -2.230) 2.657 0.623 ( 1.288 2.374 -0.198) 2.709 0.690 ( -0.432 -0.288 -2.936) 2.982 0.793 ( -4.034 1.827 -0.717) 4.486 0.856 ( 1.757 -2.038 -0.600) 2.757 0.883 ( -1.826 -0.036 -6.012) 6.283 0.978 ( 0.680 -4.400 -3.496) 5.661 1.014 ( -1.494 3.819 3.675) 5.507 1.053 ( 0.788 0.188 -0.850) 1.175 1.072 ( -3.402 -0.769 -0.133) 3.490 1.138 ( -4.532 -6.192 1.688) 7.857 1.207 ( 0.876 -1.412 2.277) 2.819 1.245 ( -3.492 -2.783 2.587) 5.161 1.342 ( -2.922 1.712 3.016) 4.535 1.383 ( -4.117 -1.932 0.928) 4.642 1.451 ( -1.969 0.963 -1.222) 2.510 1.465 ( -1.859 -0.378 1.180) 2.234 1.479 ( 0.995 1.142 -0.885) 1.755 1.541 ( -0.330 -3.412 0.564) 3.474 1.606 ( 2.271 0.983 -1.062) 2.693 1.625 ( 1.758 -0.548 1.357) 2.287 1.738 ( 1.745 1.063 2.577) 3.289 1.757 ( 0.587 1.020 0.808) 1.428 1.817 ( 2.222 4.931 -2.427) 5.928 1.841 ( 0.926 3.345 0.361) 3.489 1.953 ( 3.198 -4.073 -0.126) 5.180 1.969 ( -2.008 2.882 2.842) 4.518 1.988 ( -0.432 -6.788 1.638) 6.996 2.111 ( -1.412 -6.278 1.417) 6.589 2.221 ( 3.955 3.276 -3.001) 5.948 2.235 ( 1.495 1.634 0.586) 2.291 2.278 ( 1.611 1.838 -0.221) 2.454 2.315 ( 1.784 -0.892 -2.080) 2.882 2.431 ( -0.843 -0.527 1.364) 1.688 2.438 ( -0.904 -1.041 0.730) 1.560 2.489 ( 1.927 0.688 -1.051) 2.300 2.542 ( 0.487 -2.997 -4.075) 5.082 2.575 ( -0.865 2.739 2.520) 3.821 2.625 ( 0.678 0.548 0.150) 0.885 2.640 ( 1.578 -1.228 2.352) 3.087 2.687 ( 4.791 -3.534 2.068) 6.302 2.854 ( 0.668 1.615 0.474) 1.810 2.892 ( 1.743 -1.291 -0.441) 2.213 2.950 ( -1.497 2.176 0.460) 2.681 3.026 ( -0.929 -3.309 1.732) 3.849 3.229 ( -4.384 4.888 -3.117) 7.268 3.294 ( -5.268 -0.670 -3.217) 6.209 3.979 ( 0.552 1.851 0.072) 1.933 4.018 ( 0.146 -1.503 -0.275) 1.534 4.221 ( 1.745 1.657 -1.852) 3.037 4.258 ( 1.398 -1.461 -1.921) 2.789 4.565 ( -2.277 0.997 2.174) 3.302 4.585 ( -3.124 -0.833 2.326) 3.983 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.38 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -3.283 0.646 1.658) 3.735 0.526 ( -2.976 -0.884 0.030) 3.104 0.665 ( -1.010 1.691 -0.798) 2.126 0.685 ( 0.352 -0.161 1.277) 1.335 0.785 ( 2.739 3.249 -3.241) 5.345 0.808 ( 2.896 4.180 0.009) 5.085 0.896 ( 3.562 -2.267 0.905) 4.318 0.956 ( 0.046 -3.960 -1.008) 4.086 1.016 ( -2.705 -3.027 -0.283) 4.070 1.035 ( -1.956 -2.202 1.643) 3.372 1.056 ( 0.593 1.853 1.539) 2.480 1.111 ( 0.195 0.073 -0.201) 0.290 1.191 ( -3.048 -1.455 -0.783) 3.467 1.217 ( -3.195 -3.481 0.658) 4.771 1.317 ( -1.410 -2.434 -1.004) 2.987 1.324 ( -1.691 -2.500 0.182) 3.023 1.433 ( -2.009 0.269 2.866) 3.510 1.445 ( -2.318 -0.623 1.227) 2.696 1.475 ( 0.038 0.414 -0.841) 0.939 1.524 ( -1.210 -3.537 -0.415) 3.761 1.617 ( 1.344 0.963 -1.262) 2.080 1.647 ( 0.093 -1.409 -0.094) 1.415 1.785 ( 0.918 4.653 1.764) 5.060 1.807 ( 2.563 2.134 1.428) 3.628 1.820 ( 0.823 7.802 -1.421) 7.973 1.890 ( 3.068 2.732 1.211) 4.282 1.949 ( -1.718 2.762 1.662) 3.653 1.991 ( 0.101 -3.175 -0.634) 3.239 2.007 ( 1.047 -5.311 1.701) 5.674 2.109 ( -0.335 -8.740 -0.266) 8.751 2.200 ( -1.556 3.987 -2.272) 4.845 2.225 ( 0.200 0.931 -2.803) 2.961 2.322 ( 2.189 1.409 1.246) 2.887 2.361 ( 2.554 -1.899 1.168) 3.390 2.422 ( -1.187 -0.172 0.106) 1.204 2.448 ( 0.506 -0.457 0.925) 1.149 2.518 ( 2.416 -0.886 -1.064) 2.784 2.529 ( 1.138 -1.739 0.367) 2.111 2.589 ( -0.136 2.323 1.677) 2.868 2.633 ( -0.023 -0.859 0.220) 0.887 2.687 ( 1.020 3.429 1.454) 3.862 2.775 ( 3.055 -3.652 1.182) 4.906 2.868 ( 0.407 1.970 0.471) 2.066 2.901 ( -0.158 2.854 -1.100) 3.063 2.945 ( 0.650 -2.208 1.122) 2.561 3.020 ( -1.584 -4.380 0.945) 4.752 3.118 ( -3.679 3.854 -3.771) 6.527 3.168 ( -4.578 -0.374 -3.654) 5.869 3.979 ( -0.184 2.275 -0.340) 2.307 4.018 ( -0.074 -1.107 0.082) 1.112 4.235 ( 1.483 1.918 -0.827) 2.562 4.281 ( 1.824 -2.194 0.169) 2.859 4.552 ( -1.546 0.299 1.216) 1.990 4.559 ( -2.096 -0.398 1.014) 2.362 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -0.000 0.985 0.000) 0.985 0.500 ( 0.000 -0.759 -0.000) 0.759 0.656 ( 0.000 0.875 0.000) 0.875 0.666 ( -0.000 -0.743 -0.000) 0.743 0.779 ( 0.000 4.568 -0.000) 4.568 0.921 ( -0.000 1.738 -0.000) 1.738 0.923 ( 0.000 -5.672 0.000) 5.672 0.949 ( -0.000 2.494 0.000) 2.494 0.991 ( 0.000 3.089 0.000) 3.089 1.026 ( 0.000 -1.617 -0.000) 1.617 1.069 ( 0.000 -2.861 -0.000) 2.861 1.121 ( 0.000 -4.538 -0.000) 4.538 1.140 ( 0.000 2.244 -0.000) 2.244 1.177 ( 0.000 -3.178 0.000) 3.178 1.300 ( 0.000 -1.723 0.000) 1.723 1.312 ( 0.000 -4.647 -0.000) 4.647 1.419 ( -0.000 0.345 0.000) 0.345 1.456 ( -0.000 -2.449 0.000) 2.449 1.457 ( 0.000 1.087 -0.000) 1.087 1.512 ( 0.000 -4.402 0.000) 4.402 1.627 ( 0.000 0.311 0.000) 0.311 1.639 ( -0.000 -0.975 -0.000) 0.975 1.808 ( 0.000 12.014 0.000) 12.014 1.812 ( 0.000 3.423 -0.000) 3.423 1.841 ( -0.000 1.862 0.000) 1.862 1.928 ( 0.000 2.287 -0.000) 2.287 1.945 ( 0.000 2.087 0.000) 2.087 1.985 ( 0.000 -1.663 0.000) 1.663 2.033 ( 0.000 -4.997 0.000) 4.997 2.094 ( 0.000 -9.155 0.000) 9.155 2.167 ( 0.000 4.716 -0.000) 4.716 2.211 ( 0.000 -1.330 0.000) 1.330 2.348 ( -0.000 0.054 -0.000) 0.054 2.393 ( 0.000 -2.564 0.000) 2.564 2.418 ( 0.000 2.737 0.000) 2.737 2.448 ( 0.000 0.942 0.000) 0.942 2.542 ( -0.000 -0.482 0.000) 0.482 2.546 ( 0.000 -1.702 -0.000) 1.702 2.615 ( 0.000 -0.641 0.000) 0.641 2.620 ( -0.000 -1.101 -0.000) 1.101 2.701 ( 0.000 5.383 0.000) 5.383 2.805 ( -0.000 -2.531 -0.000) 2.531 2.878 ( -0.000 3.773 -0.000) 3.773 2.884 ( 0.000 2.340 0.000) 2.340 2.979 ( 0.000 -3.950 0.000) 3.950 2.995 ( -0.000 -4.842 -0.000) 4.842 3.061 ( 0.000 2.941 -0.000) 2.941 3.101 ( -0.000 -0.242 0.000) 0.242 3.974 ( 0.000 2.592 0.000) 2.592 4.017 ( 0.000 -1.133 -0.000) 1.133 4.244 ( 0.000 2.333 0.000) 2.333 4.300 ( 0.000 -2.648 0.000) 2.648 4.545 ( 0.000 -0.065 -0.000) 0.065 4.546 ( -0.000 -0.249 0.000) 0.249 ======================= Grid point 45 (16/63) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 2.704 0.000 12.602) 12.889 0.267 ( 0.619 0.000 14.398) 14.411 0.380 ( 0.689 0.000 20.063) 20.075 0.789 ( 0.673 0.000 -6.012) 6.049 0.811 ( 0.495 0.000 -2.940) 2.982 0.939 ( -3.227 0.000 -2.068) 3.833 0.954 ( 1.232 0.000 -2.211) 2.531 0.959 ( -0.758 0.000 -2.369) 2.487 1.070 ( 4.312 0.000 -5.114) 6.689 1.091 ( -3.040 0.000 -0.082) 3.041 1.176 ( 4.029 0.000 1.420) 4.272 1.243 ( -2.271 0.000 -0.531) 2.332 1.277 ( -3.924 0.000 -1.722) 4.285 1.323 ( -2.411 0.000 -1.186) 2.687 1.339 ( 2.974 0.000 -1.193) 3.205 1.404 ( 0.695 0.000 2.552) 2.645 1.481 ( 3.669 0.000 -1.795) 4.085 1.496 ( 3.955 0.000 -6.657) 7.743 1.540 ( 0.020 0.000 -6.367) 6.367 1.549 ( -0.964 0.000 0.025) 0.965 1.647 ( 1.402 0.000 0.255) 1.425 1.648 ( 0.320 0.000 -1.998) 2.023 1.707 ( 4.146 0.000 2.957) 5.093 1.748 ( -2.872 0.000 -0.681) 2.951 1.818 ( -1.447 0.000 3.200) 3.513 1.830 ( 3.244 0.000 0.571) 3.294 1.865 ( 0.116 0.000 0.302) 0.324 1.912 ( -0.306 0.000 -1.601) 1.630 1.994 ( -6.921 0.000 2.737) 7.443 2.144 ( 1.880 0.000 1.693) 2.530 2.165 ( 1.491 0.000 -1.344) 2.007 2.228 ( -0.942 0.000 -0.177) 0.959 2.381 ( -1.455 0.000 2.459) 2.857 2.382 ( -0.261 0.000 2.088) 2.104 2.481 ( 0.738 0.000 -0.142) 0.752 2.517 ( 1.910 0.000 0.576) 1.995 2.563 ( -3.687 0.000 2.200) 4.294 2.594 ( 0.811 0.000 -0.529) 0.968 2.608 ( 0.409 0.000 -0.060) 0.413 2.641 ( 0.778 0.000 -1.360) 1.567 2.705 ( -5.388 0.000 -1.653) 5.636 2.737 ( 4.901 0.000 -3.073) 5.785 2.826 ( -4.884 0.000 1.230) 5.036 2.924 ( 0.322 0.000 -2.923) 2.941 3.021 ( 1.837 0.000 0.376) 1.875 3.028 ( -0.295 0.000 -0.206) 0.360 3.069 ( -0.027 0.000 -0.660) 0.661 3.069 ( 11.786 0.000 -0.641) 11.804 3.895 ( 6.919 0.000 0.583) 6.943 3.948 ( -1.085 0.000 -0.707) 1.295 4.172 ( 1.573 0.000 0.023) 1.573 4.219 ( -9.085 0.000 -1.132) 9.155 4.546 ( -0.212 0.000 1.995) 2.007 4.743 ( -0.062 0.000 -3.000) 3.001 ======================= Grid point 46 (17/63) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 2.194 0.000 9.853) 10.095 0.465 ( 4.847 0.000 10.767) 11.808 0.678 ( 7.743 0.000 11.150) 13.575 0.684 ( -3.036 0.000 -9.283) 9.767 0.761 ( -1.500 0.000 0.184) 1.511 0.812 ( -5.116 0.000 -5.196) 7.292 0.924 ( -0.167 0.000 -1.775) 1.783 0.947 ( -1.410 0.000 1.823) 2.305 1.096 ( 0.352 0.000 2.985) 3.005 1.100 ( 4.118 0.000 -5.013) 6.487 1.165 ( -3.103 0.000 -3.700) 4.829 1.173 ( -1.479 0.000 -1.240) 1.930 1.215 ( 0.541 0.000 -5.374) 5.401 1.311 ( 0.373 0.000 1.616) 1.658 1.398 ( -5.349 0.000 0.611) 5.384 1.399 ( 3.989 0.000 -0.563) 4.029 1.442 ( 0.371 0.000 -7.981) 7.990 1.499 ( -0.523 0.000 -3.283) 3.325 1.513 ( 4.470 0.000 -2.264) 5.011 1.548 ( 1.868 0.000 0.022) 1.868 1.641 ( -0.042 0.000 0.036) 0.056 1.670 ( 1.069 0.000 -1.033) 1.486 1.699 ( -1.517 0.000 -0.720) 1.679 1.764 ( 0.252 0.000 2.434) 2.447 1.785 ( -2.765 0.000 0.394) 2.793 1.873 ( 0.670 0.000 -1.938) 2.051 1.922 ( 3.821 0.000 0.661) 3.878 1.946 ( 1.566 0.000 1.026) 1.872 1.959 ( 1.620 0.000 3.319) 3.693 2.135 ( -3.875 0.000 -0.702) 3.938 2.199 ( 1.511 0.000 2.098) 2.586 2.218 ( 1.321 0.000 -1.382) 1.912 2.364 ( -3.778 0.000 2.405) 4.478 2.373 ( -3.697 0.000 1.394) 3.951 2.486 ( -0.602 0.000 0.898) 1.081 2.513 ( -2.424 0.000 0.024) 2.424 2.549 ( 1.340 0.000 -1.046) 1.700 2.566 ( -2.594 0.000 0.101) 2.596 2.594 ( -2.453 0.000 0.848) 2.595 2.625 ( 0.569 0.000 0.787) 0.971 2.676 ( 3.396 0.000 1.620) 3.763 2.768 ( 1.807 0.000 -1.850) 2.586 2.830 ( 1.268 0.000 -0.934) 1.575 2.887 ( -2.246 0.000 -2.412) 3.296 3.019 ( -1.825 0.000 -1.177) 2.172 3.029 ( 0.831 0.000 -0.827) 1.172 3.061 ( 2.182 0.000 0.090) 2.184 3.153 ( 2.273 0.000 -3.450) 4.132 3.917 ( -0.836 0.000 -1.801) 1.985 3.992 ( 4.123 0.000 -2.087) 4.622 4.140 ( -0.722 0.000 -0.222) 0.756 4.228 ( 3.800 0.000 1.625) 4.133 4.564 ( -0.857 0.000 2.626) 2.762 4.674 ( -3.312 0.000 -1.720) 3.732 ======================= Grid point 47 (18/63) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.841 0.000 5.160) 5.228 0.515 ( -1.653 0.000 -7.382) 7.565 0.658 ( 0.395 0.000 3.099) 3.124 0.693 ( -0.177 0.000 1.358) 1.370 0.700 ( 1.447 0.000 -4.240) 4.480 0.812 ( -3.321 0.000 1.589) 3.681 0.941 ( -1.532 0.000 -0.249) 1.552 0.942 ( -2.249 0.000 0.438) 2.291 1.067 ( -0.472 0.000 0.817) 0.944 1.089 ( 0.032 0.000 -3.353) 3.354 1.157 ( -0.031 0.000 -1.741) 1.742 1.178 ( 5.782 0.000 1.142) 5.894 1.236 ( 3.290 0.000 4.945) 5.940 1.266 ( -2.691 0.000 -5.714) 6.316 1.357 ( 1.930 0.000 2.224) 2.945 1.370 ( -3.314 0.000 -2.869) 4.384 1.408 ( 2.177 0.000 -4.401) 4.910 1.463 ( 1.293 0.000 -4.841) 5.010 1.582 ( 1.325 0.000 4.084) 4.293 1.595 ( 1.135 0.000 0.435) 1.215 1.619 ( -1.845 0.000 -0.477) 1.905 1.645 ( -1.772 0.000 -1.657) 2.426 1.676 ( -0.359 0.000 -0.574) 0.677 1.730 ( -2.018 0.000 -1.211) 2.353 1.819 ( 2.885 0.000 1.971) 3.494 1.865 ( 1.733 0.000 -2.731) 3.234 1.947 ( -2.074 0.000 1.809) 2.752 1.975 ( 0.891 0.000 0.015) 0.891 2.044 ( 4.389 0.000 -1.378) 4.601 2.065 ( -3.196 0.000 0.811) 3.297 2.214 ( -0.272 0.000 -2.494) 2.509 2.236 ( 1.085 0.000 1.281) 1.678 2.314 ( -5.088 0.000 2.065) 5.491 2.332 ( -0.696 0.000 1.843) 1.970 2.493 ( 0.027 0.000 1.336) 1.336 2.501 ( 0.585 0.000 -0.129) 0.599 2.532 ( -2.245 0.000 1.519) 2.711 2.545 ( 0.704 0.000 -2.249) 2.356 2.596 ( 1.842 0.000 -1.227) 2.214 2.624 ( -1.928 0.000 -0.495) 1.991 2.743 ( 1.379 0.000 -0.397) 1.435 2.764 ( -0.034 0.000 -2.103) 2.104 2.806 ( -2.970 0.000 0.508) 3.013 2.844 ( 1.398 0.000 0.559) 1.505 3.003 ( 0.570 0.000 -0.305) 0.646 3.030 ( 0.775 0.000 -1.858) 2.013 3.104 ( 2.502 0.000 0.401) 2.534 3.124 ( -0.988 0.000 -2.431) 2.624 3.888 ( -0.261 0.000 -1.612) 1.633 4.003 ( 0.193 0.000 -0.839) 0.861 4.156 ( 2.285 0.000 -0.621) 2.368 4.314 ( 3.414 0.000 2.206) 4.065 4.571 ( -1.423 0.000 2.073) 2.515 4.610 ( -2.318 0.000 -1.407) 2.711 ======================= Grid point 48 (19/63) ======================= q-point: ( 0.38 0.00 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.916 0.000 -3.865) 3.972 0.510 ( -3.167 0.000 0.487) 3.204 0.628 ( 0.958 0.000 0.754) 1.219 0.684 ( 1.945 0.000 -4.921) 5.292 0.764 ( -2.057 0.000 1.469) 2.527 0.793 ( -0.220 0.000 1.143) 1.164 0.906 ( 0.329 0.000 2.311) 2.334 0.913 ( -1.391 0.000 3.136) 3.431 1.020 ( -2.406 0.000 -3.930) 4.608 1.031 ( -4.161 0.000 -1.507) 4.425 1.185 ( 2.654 0.000 2.471) 3.626 1.201 ( 2.148 0.000 -3.060) 3.738 1.304 ( 4.559 0.000 -5.027) 6.787 1.337 ( 3.932 0.000 4.394) 5.896 1.362 ( -0.737 0.000 3.096) 3.182 1.393 ( 1.549 0.000 -0.133) 1.555 1.407 ( -0.497 0.000 -2.379) 2.430 1.439 ( 3.351 0.000 0.953) 3.483 1.528 ( -3.528 0.000 -0.857) 3.631 1.573 ( -3.276 0.000 -1.495) 3.601 1.615 ( -3.252 0.000 2.851) 4.325 1.634 ( 0.887 0.000 -0.273) 0.928 1.672 ( 0.761 0.000 -1.431) 1.621 1.735 ( 3.419 0.000 0.261) 3.429 1.857 ( 0.467 0.000 -1.954) 2.009 1.886 ( -4.528 0.000 0.240) 4.535 1.899 ( 4.594 0.000 -2.272) 5.125 1.963 ( -1.187 0.000 0.341) 1.235 2.052 ( -0.809 0.000 1.392) 1.610 2.072 ( 0.907 0.000 -0.577) 1.075 2.197 ( 1.219 0.000 -0.578) 1.349 2.247 ( -4.463 0.000 0.399) 4.481 2.272 ( 1.251 0.000 1.209) 1.739 2.384 ( 3.374 0.000 1.400) 3.653 2.488 ( -2.721 0.000 -4.932) 5.633 2.504 ( -0.398 0.000 0.556) 0.684 2.525 ( -0.916 0.000 1.405) 1.677 2.525 ( -0.098 0.000 0.484) 0.493 2.563 ( -0.658 0.000 -1.161) 1.335 2.619 ( 2.695 0.000 -1.110) 2.915 2.725 ( -1.577 0.000 -1.452) 2.144 2.734 ( 0.225 0.000 0.022) 0.226 2.815 ( -0.460 0.000 1.362) 1.438 2.889 ( 2.251 0.000 0.741) 2.370 3.006 ( -0.489 0.000 -2.141) 2.196 3.015 ( 0.532 0.000 0.330) 0.626 3.093 ( -0.098 0.000 -1.064) 1.069 3.141 ( 1.301 0.000 0.099) 1.304 3.878 ( 0.334 0.000 -0.127) 0.357 3.996 ( -0.038 0.000 -0.466) 0.467 4.189 ( 1.625 0.000 0.797) 1.810 4.370 ( 0.997 0.000 0.914) 1.352 4.561 ( -1.388 0.000 0.452) 1.460 4.568 ( -0.925 0.000 -1.421) 1.695 ======================= Grid point 49 (20/63) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 2.953 0.000 -2.424) 3.820 0.470 ( 0.758 0.000 -2.181) 2.309 0.652 ( -3.038 0.000 2.114) 3.701 0.668 ( 0.833 0.000 -0.638) 1.049 0.784 ( 0.711 0.000 0.432) 0.832 0.787 ( 4.342 0.000 -0.819) 4.418 0.891 ( -5.470 0.000 -0.517) 5.495 0.894 ( -2.930 0.000 0.520) 2.976 1.001 ( 2.729 0.000 0.148) 2.733 1.050 ( 3.302 0.000 5.735) 6.618 1.216 ( 2.429 0.000 -2.126) 3.227 1.233 ( -5.247 0.000 -1.811) 5.551 1.260 ( 2.239 0.000 -0.808) 2.380 1.384 ( 0.278 0.000 0.528) 0.597 1.391 ( 7.234 0.000 -1.513) 7.391 1.405 ( -2.346 0.000 1.120) 2.599 1.416 ( -0.832 0.000 1.196) 1.457 1.498 ( 0.644 0.000 2.846) 2.918 1.513 ( -3.496 0.000 -0.742) 3.574 1.545 ( 2.230 0.000 3.705) 4.325 1.595 ( -0.095 0.000 1.302) 1.306 1.623 ( -0.784 0.000 -2.256) 2.388 1.670 ( 1.243 0.000 -1.618) 2.040 1.763 ( -2.172 0.000 -5.455) 5.872 1.796 ( 0.810 0.000 0.007) 0.810 1.855 ( 1.514 0.000 -0.516) 1.600 1.971 ( 0.944 0.000 1.794) 2.027 1.971 ( 2.908 0.000 -0.249) 2.919 2.054 ( -1.126 0.000 1.535) 1.904 2.073 ( -0.696 0.000 1.550) 1.699 2.187 ( -1.555 0.000 -1.044) 1.873 2.208 ( -0.257 0.000 -0.535) 0.593 2.292 ( -0.365 0.000 0.681) 0.773 2.367 ( -3.288 0.000 -4.357) 5.459 2.451 ( 3.508 0.000 -0.479) 3.541 2.487 ( -0.970 0.000 -1.195) 1.539 2.520 ( -1.144 0.000 0.559) 1.273 2.550 ( 1.523 0.000 0.511) 1.606 2.571 ( 1.410 0.000 0.733) 1.590 2.645 ( 0.837 0.000 -1.386) 1.619 2.718 ( 1.995 0.000 1.186) 2.321 2.750 ( 0.694 0.000 1.479) 1.634 2.799 ( -1.716 0.000 -0.753) 1.874 2.880 ( -1.857 0.000 -2.569) 3.170 3.022 ( -0.236 0.000 0.468) 0.524 3.026 ( 3.155 0.000 1.597) 3.536 3.089 ( 0.534 0.000 -0.746) 0.917 3.140 ( -0.683 0.000 -1.228) 1.405 3.896 ( 0.737 0.000 1.516) 1.686 3.992 ( 0.219 0.000 -0.636) 0.672 4.227 ( 0.688 0.000 2.720) 2.805 4.364 ( -1.390 0.000 -1.133) 1.793 4.541 ( -0.718 0.000 -0.848) 1.111 4.548 ( 0.478 0.000 -1.649) 1.717 ======================= Grid point 50 (21/63) ======================= q-point: (-0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.992 0.000 -0.652) 1.187 0.486 ( 4.741 0.000 -3.554) 5.925 0.640 ( -0.180 0.000 1.979) 1.987 0.669 ( -1.865 0.000 -0.921) 2.080 0.736 ( -1.162 0.000 -5.656) 5.774 0.759 ( -5.175 0.000 1.915) 5.518 0.916 ( 5.869 0.000 -0.100) 5.869 0.931 ( 2.185 0.000 4.421) 4.932 1.044 ( 1.763 0.000 1.822) 2.535 1.074 ( -3.818 0.000 -3.496) 5.176 1.168 ( 0.815 0.000 1.745) 1.926 1.223 ( 1.867 0.000 -2.807) 3.371 1.312 ( -2.601 0.000 5.550) 6.130 1.353 ( -3.156 0.000 -4.701) 5.662 1.388 ( 2.797 0.000 -0.703) 2.884 1.398 ( -2.487 0.000 0.826) 2.621 1.460 ( 0.029 0.000 2.850) 2.850 1.509 ( 5.173 0.000 1.742) 5.459 1.539 ( -0.156 0.000 3.896) 3.900 1.565 ( -1.418 0.000 -3.380) 3.666 1.612 ( 1.061 0.000 1.888) 2.166 1.624 ( 1.841 0.000 -1.230) 2.214 1.672 ( 1.331 0.000 -1.369) 1.910 1.705 ( 1.008 0.000 -2.868) 3.040 1.779 ( -0.866 0.000 -3.481) 3.587 1.904 ( 4.344 0.000 -0.437) 4.366 1.949 ( -3.089 0.000 -0.504) 3.130 1.997 ( -0.920 0.000 0.758) 1.192 2.047 ( -2.277 0.000 1.990) 3.024 2.121 ( 2.166 0.000 3.414) 4.043 2.177 ( 0.966 0.000 -1.359) 1.668 2.200 ( 2.499 0.000 -1.138) 2.746 2.280 ( -1.977 0.000 1.455) 2.455 2.297 ( -1.851 0.000 -1.181) 2.196 2.462 ( 0.158 0.000 -1.939) 1.945 2.488 ( 1.727 0.000 -0.410) 1.775 2.506 ( -0.810 0.000 0.476) 0.939 2.561 ( 0.527 0.000 -0.697) 0.874 2.611 ( -1.883 0.000 -3.106) 3.633 2.618 ( 1.772 0.000 0.566) 1.860 2.743 ( -2.200 0.000 -1.959) 2.946 2.787 ( 2.894 0.000 1.716) 3.365 2.805 ( 2.635 0.000 3.129) 4.090 2.823 ( -0.902 0.000 -2.056) 2.246 3.016 ( -0.756 0.000 -0.059) 0.759 3.079 ( -0.468 0.000 0.597) 0.758 3.101 ( -1.472 0.000 -2.017) 2.497 3.109 ( 3.828 0.000 -0.015) 3.828 3.928 ( 0.621 0.000 2.062) 2.153 3.986 ( 0.476 0.000 -1.697) 1.763 4.274 ( -0.027 0.000 5.074) 5.074 4.309 ( -2.759 0.000 -2.233) 3.550 4.524 ( -0.027 0.000 -1.013) 1.014 4.548 ( 1.807 0.000 -1.865) 2.597 ======================= Grid point 51 (22/63) ======================= q-point: (-0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -10.640 0.000 0.994) 10.687 0.419 ( -8.715 0.000 -2.662) 9.112 0.559 ( -9.819 0.000 -5.964) 11.488 0.686 ( 4.955 0.000 -1.957) 5.328 0.724 ( 9.410 0.000 0.448) 9.421 0.790 ( 3.971 0.000 2.687) 4.795 0.944 ( -3.639 0.000 -0.650) 3.696 0.994 ( -0.491 0.000 4.054) 4.084 1.027 ( 3.653 0.000 -1.070) 3.807 1.134 ( 3.795 0.000 -0.912) 3.903 1.196 ( 0.755 0.000 0.859) 1.144 1.211 ( 3.343 0.000 -2.296) 4.055 1.270 ( 0.804 0.000 -4.014) 4.094 1.290 ( -2.793 0.000 0.572) 2.851 1.372 ( -3.735 0.000 3.009) 4.796 1.419 ( -0.539 0.000 -1.930) 2.004 1.512 ( 2.654 0.000 0.621) 2.725 1.523 ( -0.283 0.000 -0.509) 0.583 1.575 ( 0.813 0.000 1.141) 1.401 1.580 ( 0.663 0.000 2.442) 2.531 1.633 ( 1.416 0.000 -2.418) 2.802 1.635 ( 0.888 0.000 -0.370) 0.962 1.695 ( 0.557 0.000 -0.299) 0.632 1.698 ( 2.389 0.000 0.273) 2.405 1.713 ( -1.058 0.000 -4.797) 4.912 1.907 ( -1.586 0.000 -2.689) 3.121 1.928 ( -0.137 0.000 1.520) 1.526 1.995 ( -4.499 0.000 0.443) 4.521 2.042 ( 5.906 0.000 -0.500) 5.927 2.160 ( -0.365 0.000 -1.923) 1.958 2.184 ( -2.311 0.000 7.692) 8.032 2.241 ( 0.326 0.000 -0.248) 0.410 2.273 ( 0.274 0.000 -0.533) 0.599 2.294 ( 2.678 0.000 1.083) 2.888 2.435 ( -1.787 0.000 -2.059) 2.726 2.500 ( -0.181 0.000 0.453) 0.488 2.511 ( 0.151 0.000 -2.848) 2.852 2.535 ( -0.239 0.000 -1.046) 1.072 2.567 ( 0.771 0.000 0.034) 0.771 2.621 ( -0.558 0.000 -0.785) 0.963 2.692 ( -1.906 0.000 -0.887) 2.103 2.788 ( -0.435 0.000 -0.937) 1.033 2.856 ( 2.460 0.000 0.916) 2.625 2.900 ( 4.165 0.000 2.567) 4.892 2.995 ( -0.314 0.000 -2.272) 2.293 3.062 ( -1.160 0.000 -0.527) 1.274 3.064 ( -0.662 0.000 -0.695) 0.959 3.159 ( 2.543 0.000 -1.709) 3.064 3.955 ( 0.103 0.000 1.532) 1.536 3.964 ( 0.389 0.000 -4.094) 4.113 4.236 ( -2.908 0.000 -2.087) 3.579 4.345 ( 0.368 0.000 7.692) 7.701 4.520 ( 0.366 0.000 -0.218) 0.426 4.560 ( 1.938 0.000 -1.969) 2.763 ======================= Grid point 52 (23/63) ======================= q-point: (-0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( -12.334 0.000 -2.611) 12.607 0.239 ( -11.617 0.000 5.319) 12.777 0.351 ( -15.581 0.000 11.499) 19.365 0.777 ( 7.498 0.000 -3.365) 8.219 0.829 ( 1.973 0.000 -4.368) 4.793 0.896 ( 5.058 0.000 -0.050) 5.058 0.935 ( 4.930 0.000 2.023) 5.329 0.998 ( -1.558 0.000 -0.294) 1.585 1.081 ( 1.991 0.000 2.297) 3.040 1.092 ( 0.861 0.000 -6.029) 6.090 1.178 ( -2.484 0.000 -3.499) 4.291 1.249 ( -0.141 0.000 0.564) 0.582 1.283 ( 1.750 0.000 2.073) 2.713 1.325 ( 4.195 0.000 1.726) 4.536 1.358 ( -2.556 0.000 -2.593) 3.641 1.369 ( -1.931 0.000 5.026) 5.384 1.497 ( -1.249 0.000 -2.500) 2.794 1.515 ( 1.539 0.000 -6.777) 6.949 1.580 ( -3.087 0.000 1.161) 3.298 1.591 ( 1.611 0.000 0.324) 1.643 1.627 ( 0.278 0.000 -3.171) 3.183 1.648 ( 2.132 0.000 -1.443) 2.575 1.657 ( -0.426 0.000 -1.304) 1.372 1.741 ( 3.344 0.000 2.574) 4.219 1.745 ( 2.300 0.000 0.828) 2.444 1.843 ( -2.934 0.000 -1.749) 3.415 1.925 ( -2.753 0.000 0.082) 2.754 1.936 ( -1.240 0.000 -1.298) 1.795 2.126 ( -0.813 0.000 -2.118) 2.269 2.129 ( 4.646 0.000 -1.027) 4.758 2.182 ( -5.861 0.000 -10.270) 11.825 2.234 ( -0.349 0.000 0.251) 0.430 2.316 ( 6.493 0.000 13.844) 15.291 2.350 ( 1.629 0.000 1.519) 2.228 2.388 ( -1.080 0.000 5.604) 5.707 2.480 ( 0.171 0.000 -0.541) 0.567 2.499 ( -0.023 0.000 0.124) 0.126 2.573 ( -1.354 0.000 1.908) 2.339 2.582 ( 2.593 0.000 1.388) 2.941 2.615 ( 0.306 0.000 -0.419) 0.518 2.657 ( -1.204 0.000 -0.795) 1.443 2.774 ( 0.145 0.000 -1.395) 1.402 2.901 ( 2.444 0.000 1.169) 2.709 2.954 ( -0.355 0.000 -1.993) 2.025 2.981 ( 3.090 0.000 -0.634) 3.155 3.034 ( -1.022 0.000 -1.760) 2.036 3.068 ( 0.741 0.000 0.438) 0.861 3.110 ( -4.404 0.000 -8.479) 9.555 3.897 ( -2.138 0.000 -5.369) 5.779 3.963 ( -0.578 0.000 0.585) 0.822 4.179 ( -1.394 0.000 -1.317) 1.918 4.403 ( -1.503 0.000 -4.801) 5.031 4.529 ( 0.272 0.000 0.921) 0.960 4.617 ( 5.404 0.000 8.911) 10.421 ======================= Grid point 53 (24/63) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 0.427 10.076 2.981) 10.517 0.374 ( 0.273 9.795 6.759) 11.904 0.670 ( 0.177 11.602 8.888) 14.616 0.782 ( -1.757 1.916 -2.751) 3.785 0.837 ( 1.159 2.433 -0.434) 2.730 0.910 ( -3.814 -3.166 -4.309) 6.568 0.935 ( -0.229 -0.885 -1.635) 1.873 0.991 ( 5.171 -2.174 -2.592) 6.180 1.016 ( -2.119 1.519 -0.776) 2.720 1.071 ( -1.022 -1.645 0.000) 1.936 1.181 ( 0.372 -4.254 -1.499) 4.526 1.189 ( 1.352 -1.164 -0.722) 1.925 1.270 ( -0.853 -0.871 -2.390) 2.683 1.333 ( 4.296 0.366 1.449) 4.548 1.358 ( -1.587 2.665 1.899) 3.637 1.409 ( -0.593 -1.025 1.487) 1.901 1.447 ( -0.963 -2.381 -2.264) 3.423 1.501 ( 1.117 1.513 -1.226) 2.245 1.519 ( 0.214 -1.619 -0.196) 1.645 1.543 ( 3.384 -0.789 -0.498) 3.510 1.561 ( -0.901 -2.042 -2.370) 3.256 1.643 ( -0.842 -3.501 3.465) 4.997 1.732 ( 0.370 4.237 -1.296) 4.446 1.779 ( -0.326 -1.116 2.240) 2.524 1.798 ( -1.029 1.274 1.235) 2.052 1.864 ( -0.624 -3.751 2.499) 4.550 1.899 ( -0.205 -0.518 -0.988) 1.134 1.932 ( 0.171 3.912 -1.032) 4.050 1.964 ( -2.558 2.118 1.820) 3.787 2.095 ( 3.966 -0.411 -1.210) 4.167 2.205 ( 1.115 -1.287 1.112) 2.033 2.229 ( -0.361 0.158 0.204) 0.443 2.283 ( -1.519 -9.404 4.154) 10.393 2.345 ( -1.329 -1.858 0.012) 2.285 2.419 ( 0.344 -1.867 1.749) 2.581 2.475 ( -1.482 -0.476 1.111) 1.913 2.515 ( 0.822 -2.835 0.314) 2.969 2.540 ( 0.887 0.573 1.849) 2.129 2.592 ( -0.655 -0.793 0.474) 1.133 2.594 ( 2.350 -2.308 0.677) 3.363 2.616 ( 0.136 -1.857 1.249) 2.242 2.712 ( -2.250 -0.692 -0.311) 2.375 2.793 ( 0.368 2.016 -0.378) 2.084 2.904 ( -0.051 -2.789 -4.415) 5.222 2.969 ( -0.407 -0.417 1.718) 1.814 3.050 ( 0.972 0.207 1.638) 1.916 3.187 ( -0.658 7.190 -1.075) 7.300 3.360 ( 3.143 5.081 -7.174) 9.336 3.900 ( 1.580 1.654 0.985) 2.490 4.014 ( 1.300 1.009 -3.591) 3.950 4.166 ( -0.226 0.882 -0.318) 0.965 4.282 ( -2.912 1.235 -6.650) 7.364 4.575 ( -0.481 2.089 2.110) 3.008 4.706 ( -0.234 -2.248 1.602) 2.770 ======================= Grid point 54 (25/63) ======================= q-point: ( 0.12 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 6.931 0.388 10.534) 12.616 0.464 ( 0.785 5.472 7.664) 9.450 0.652 ( -1.840 -1.951 -7.136) 7.623 0.765 ( 1.117 2.435 -5.450) 6.073 0.783 ( -5.209 -1.627 -2.149) 5.865 0.852 ( -3.787 5.077 3.377) 7.178 0.906 ( 2.998 -0.750 -2.254) 3.825 0.974 ( -1.463 2.008 1.701) 3.011 1.020 ( 0.933 -2.224 0.330) 2.435 1.085 ( -3.521 -2.971 -0.569) 4.642 1.165 ( -4.151 -0.437 -0.376) 4.191 1.190 ( 4.640 0.953 3.067) 5.643 1.231 ( 1.478 0.975 -3.363) 3.801 1.342 ( -0.809 3.387 -0.441) 3.510 1.394 ( -3.101 -2.928 0.943) 4.368 1.408 ( 0.413 -2.342 -2.732) 3.622 1.421 ( 0.947 1.313 -0.670) 1.752 1.475 ( 0.373 -0.355 -2.489) 2.542 1.512 ( 0.762 0.700 -2.105) 2.346 1.541 ( 0.615 -2.285 1.079) 2.601 1.593 ( 1.311 -0.933 -0.690) 1.751 1.661 ( -0.259 -0.255 1.514) 1.557 1.723 ( -0.956 2.428 0.570) 2.671 1.783 ( -0.888 1.579 0.221) 1.825 1.791 ( -1.512 -1.497 1.378) 2.535 1.825 ( -3.541 -5.633 1.523) 6.825 1.911 ( -1.642 3.660 -0.293) 4.023 1.964 ( 6.036 -1.115 0.354) 6.148 2.003 ( 4.245 3.990 0.352) 5.836 2.161 ( 3.989 0.208 -0.547) 4.031 2.201 ( -1.844 1.582 -0.604) 2.504 2.209 ( -0.578 -0.972 -0.754) 1.359 2.282 ( -2.938 -7.086 2.650) 8.116 2.334 ( -0.780 -4.343 1.793) 4.763 2.433 ( -1.124 -1.466 1.994) 2.718 2.495 ( 2.353 -1.579 1.711) 3.310 2.515 ( -0.657 -2.731 0.137) 2.812 2.553 ( 0.592 0.144 -1.578) 1.691 2.567 ( -1.812 0.725 -0.066) 1.953 2.633 ( -0.990 -2.967 -0.319) 3.144 2.652 ( 1.238 0.277 0.770) 1.484 2.730 ( 4.887 -5.634 1.860) 7.686 2.802 ( 0.883 2.442 -0.107) 2.599 2.857 ( -0.055 -0.048 -3.273) 3.274 2.985 ( 0.130 -2.055 1.715) 2.680 3.080 ( 0.750 0.726 1.157) 1.559 3.135 ( -3.533 7.413 -1.912) 8.432 3.292 ( -2.282 5.579 -5.407) 8.097 3.932 ( 0.378 1.293 -0.147) 1.355 4.008 ( 2.615 0.380 -2.940) 3.953 4.156 ( -0.233 1.265 -0.447) 1.362 4.233 ( 2.343 0.073 -1.000) 2.549 4.586 ( -1.610 1.809 2.950) 3.817 4.673 ( -3.367 -0.280 -0.160) 3.382 ======================= Grid point 55 (26/63) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -0.545 2.085 0.423) 2.196 0.555 ( 0.200 2.235 0.780) 2.376 0.652 ( 0.107 0.396 2.650) 2.682 0.685 ( 1.713 -0.313 3.145) 3.595 0.703 ( -0.004 0.433 -6.074) 6.090 0.789 ( -4.628 -1.291 0.871) 4.883 0.921 ( -0.681 -1.261 -1.354) 1.972 0.985 ( -1.735 2.099 0.396) 2.752 1.030 ( 1.974 -3.921 -1.301) 4.578 1.087 ( 1.375 -0.709 5.313) 5.534 1.101 ( -1.670 -1.374 -0.895) 2.341 1.172 ( -3.611 0.229 -2.286) 4.280 1.264 ( 0.701 -0.270 -3.696) 3.771 1.306 ( -2.924 -0.204 -1.515) 3.300 1.366 ( 0.583 1.349 1.328) 1.981 1.399 ( 2.020 3.354 0.784) 3.993 1.419 ( -0.237 -0.425 -0.417) 0.641 1.485 ( 0.214 -1.148 -0.203) 1.185 1.491 ( 1.531 -0.977 -2.654) 3.215 1.542 ( -1.378 -2.852 0.912) 3.296 1.603 ( -0.118 -0.276 -0.312) 0.433 1.673 ( 0.056 0.903 -0.443) 1.007 1.714 ( -2.874 0.441 3.091) 4.244 1.753 ( -0.166 0.747 -0.314) 0.827 1.790 ( 0.768 0.007 0.202) 0.794 1.820 ( -0.241 -3.246 0.862) 3.367 1.891 ( 0.308 2.198 -1.072) 2.465 2.033 ( 1.294 -1.760 -0.235) 2.197 2.066 ( 2.781 3.856 -1.476) 4.978 2.154 ( -2.429 1.320 -0.042) 2.765 2.168 ( -0.446 1.086 -0.461) 1.261 2.242 ( 1.642 -1.784 1.141) 2.680 2.272 ( 1.119 -3.280 0.922) 3.586 2.347 ( 0.017 0.885 1.381) 1.641 2.441 ( -0.423 -1.504 1.194) 1.967 2.505 ( -1.028 -2.235 1.173) 2.725 2.513 ( 0.493 -2.790 -4.245) 5.103 2.539 ( 0.237 1.510 -1.212) 1.951 2.587 ( 2.590 -2.336 1.780) 3.916 2.603 ( -1.381 -0.389 0.644) 1.573 2.681 ( 0.662 -0.902 0.895) 1.433 2.808 ( -0.327 2.586 0.009) 2.607 2.810 ( 2.094 -2.207 1.030) 3.212 2.844 ( 1.629 0.705 -1.444) 2.288 3.009 ( 0.811 -2.962 1.129) 3.272 3.048 ( -3.313 5.530 -2.224) 6.819 3.098 ( 0.111 0.189 0.805) 0.834 3.189 ( -3.691 3.242 -3.522) 6.045 3.919 ( -0.102 2.398 -1.437) 2.797 4.016 ( 0.623 0.562 -0.785) 1.149 4.167 ( 1.873 1.123 -0.366) 2.215 4.292 ( 3.216 -1.760 1.680) 4.033 4.583 ( -2.177 0.949 2.120) 3.183 4.614 ( -2.961 0.247 -0.667) 3.045 ======================= Grid point 56 (27/63) ======================= q-point: ( 0.38 0.20 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -2.648 2.256 -1.811) 3.922 0.552 ( -3.133 2.582 1.733) 4.414 0.616 ( 0.409 -0.529 -2.329) 2.423 0.661 ( 2.610 -0.128 -2.906) 3.908 0.753 ( -1.436 -0.174 2.467) 2.860 0.830 ( 2.206 1.846 4.307) 5.179 0.924 ( 2.035 0.549 2.781) 3.489 0.940 ( -2.668 2.360 0.826) 3.657 1.021 ( -5.284 -0.297 -2.616) 5.903 1.048 ( -2.300 1.375 -3.132) 4.122 1.121 ( 3.442 -5.538 -1.645) 6.725 1.151 ( 1.118 -2.166 3.818) 4.530 1.265 ( -0.127 -3.382 -0.467) 3.417 1.266 ( 1.774 -5.005 -0.951) 5.394 1.365 ( -2.881 -1.536 1.127) 3.454 1.393 ( 0.544 0.310 -3.215) 3.275 1.422 ( 2.269 -0.020 -2.029) 3.044 1.472 ( -2.553 -2.426 0.106) 3.523 1.518 ( -0.790 0.577 0.375) 1.048 1.544 ( 2.762 3.064 2.027) 4.596 1.592 ( -1.614 0.250 1.648) 2.320 1.648 ( -0.561 0.386 -1.134) 1.323 1.707 ( -1.118 -1.141 1.310) 2.066 1.768 ( 0.650 -0.604 -0.311) 0.940 1.799 ( -1.344 -0.797 0.032) 1.563 1.842 ( 3.292 2.938 0.872) 4.498 1.899 ( 1.963 -0.203 -0.894) 2.166 2.026 ( -2.316 0.549 0.251) 2.393 2.034 ( -0.961 2.879 -3.241) 4.440 2.140 ( -0.418 1.559 1.043) 1.922 2.154 ( -0.923 -1.847 0.167) 2.072 2.287 ( 3.021 3.220 0.426) 4.436 2.327 ( 3.159 -5.766 0.088) 6.575 2.355 ( -0.803 3.873 0.243) 3.963 2.424 ( -2.013 -2.167 -1.090) 3.152 2.469 ( -0.474 -1.930 -0.779) 2.135 2.517 ( 0.805 0.165 -0.345) 0.891 2.540 ( 0.767 0.372 -0.053) 0.854 2.607 ( 0.379 2.154 1.072) 2.436 2.631 ( 1.575 -0.106 -0.863) 1.800 2.680 ( -1.483 -1.878 0.166) 2.399 2.796 ( -0.637 1.592 -0.176) 1.724 2.844 ( 0.243 0.264 -1.471) 1.514 2.848 ( 0.841 0.970 1.707) 2.135 3.003 ( 0.038 1.949 -0.288) 1.970 3.039 ( 1.538 -2.500 0.109) 2.937 3.095 ( -1.655 1.763 0.132) 2.422 3.116 ( -1.654 -1.751 -0.387) 2.440 3.910 ( 0.301 2.528 -0.370) 2.572 4.014 ( 0.073 0.959 -0.512) 1.090 4.198 ( 1.444 0.989 0.854) 1.947 4.347 ( 1.145 -1.975 0.976) 2.483 4.563 ( -1.797 0.125 0.263) 1.821 4.567 ( -1.520 -0.048 -0.856) 1.745 ======================= Grid point 57 (28/63) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 1.356 0.693 -1.317) 2.013 0.519 ( 0.106 2.882 -2.126) 3.583 0.616 ( 0.466 -0.882 2.402) 2.601 0.694 ( -0.776 0.797 1.031) 1.517 0.778 ( 1.786 0.059 1.712) 2.475 0.838 ( -2.691 2.711 -1.731) 4.194 0.891 ( -2.276 0.827 -0.863) 2.571 0.910 ( -3.256 2.035 -0.353) 3.856 1.008 ( 1.900 0.290 -0.678) 2.038 1.054 ( 4.064 -0.072 5.462) 6.809 1.152 ( 2.511 -5.439 -2.624) 6.540 1.188 ( -2.746 -4.388 2.777) 5.874 1.234 ( -1.603 -1.669 -2.214) 3.202 1.303 ( 3.019 -6.721 2.267) 7.709 1.349 ( 0.359 -2.219 0.029) 2.248 1.384 ( 0.957 -1.836 -2.349) 3.131 1.424 ( 0.056 -3.248 0.293) 3.262 1.455 ( -0.195 -1.991 0.205) 2.011 1.499 ( 0.218 0.894 -1.202) 1.514 1.573 ( -1.409 3.980 0.986) 4.335 1.607 ( 0.048 2.088 2.672) 3.391 1.646 ( 1.238 -2.117 -1.252) 2.754 1.685 ( -1.973 0.884 -0.634) 2.253 1.756 ( -0.003 1.458 -2.504) 2.898 1.790 ( 0.103 -2.210 1.189) 2.511 1.878 ( -1.539 1.351 0.882) 2.230 1.928 ( 0.046 -1.521 -0.233) 1.539 1.973 ( 1.428 5.782 -1.696) 6.192 2.040 ( 2.578 -0.746 0.144) 2.688 2.140 ( -0.809 -2.578 -0.127) 2.705 2.161 ( 0.076 2.522 2.936) 3.871 2.311 ( -1.363 -0.030 -2.128) 2.527 2.318 ( -0.904 -0.787 -1.622) 2.017 2.335 ( -0.533 5.497 -0.140) 5.525 2.430 ( 2.029 -2.208 1.234) 3.243 2.459 ( -0.551 -2.175 -0.690) 2.347 2.511 ( -0.448 1.673 -1.934) 2.597 2.549 ( 1.047 0.063 0.642) 1.230 2.613 ( -0.224 0.575 -1.538) 1.658 2.626 ( -0.625 -0.988 -1.840) 2.180 2.673 ( 0.085 -2.089 1.987) 2.884 2.789 ( -0.067 1.271 -0.125) 1.279 2.839 ( 0.968 2.377 -0.079) 2.568 2.863 ( -0.667 0.242 0.295) 0.769 3.020 ( 0.159 -0.033 1.111) 1.123 3.063 ( 1.053 -0.163 0.679) 1.264 3.081 ( -0.829 -0.342 0.350) 0.963 3.105 ( 1.196 -0.535 0.362) 1.359 3.922 ( 0.729 2.129 0.966) 2.449 4.009 ( 0.227 0.953 -0.864) 1.306 4.231 ( 0.378 0.534 2.369) 2.457 4.346 ( -1.231 -1.568 -0.775) 2.139 4.539 ( -0.554 -0.090 -0.850) 1.018 4.544 ( 0.041 -0.249 -1.113) 1.141 ======================= Grid point 58 (29/63) ======================= q-point: (-0.38 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 1.242 -0.151 -2.594) 2.880 0.540 ( 3.442 3.733 0.334) 5.088 0.645 ( -3.330 -1.478 -0.913) 3.756 0.661 ( -0.444 1.432 2.505) 2.919 0.721 ( -3.326 0.705 -0.339) 3.417 0.824 ( 1.080 3.607 -1.580) 4.083 0.903 ( 2.770 -1.168 2.826) 4.126 0.932 ( 3.161 0.616 0.425) 3.249 1.036 ( 0.528 -0.260 0.715) 0.927 1.100 ( -2.774 -1.119 -1.304) 3.263 1.121 ( -0.832 -1.320 1.901) 2.459 1.196 ( 2.036 -1.814 -2.712) 3.846 1.256 ( 1.741 -6.180 4.694) 7.954 1.328 ( -2.183 -3.805 -4.002) 5.937 1.345 ( -1.037 -3.409 -0.304) 3.576 1.371 ( 2.508 -3.286 0.051) 4.134 1.452 ( 1.800 -1.652 2.412) 3.433 1.459 ( 1.210 -1.809 -1.463) 2.623 1.499 ( -0.512 -2.483 0.597) 2.605 1.572 ( -0.606 2.658 0.581) 2.788 1.618 ( 1.044 1.449 -0.213) 1.798 1.634 ( -0.665 0.821 -1.389) 1.746 1.678 ( 1.158 0.826 1.198) 1.860 1.734 ( 0.629 1.078 -1.626) 2.050 1.794 ( -1.462 0.015 0.533) 1.556 1.840 ( -2.213 -0.429 0.378) 2.286 1.905 ( -1.145 -2.394 -1.276) 2.944 2.015 ( 3.254 2.663 -0.553) 4.241 2.078 ( 1.784 -3.951 -1.095) 4.471 2.153 ( 1.923 0.740 1.374) 2.477 2.186 ( -1.705 5.191 2.277) 5.920 2.244 ( -3.884 -0.993 -0.268) 4.018 2.291 ( -1.268 0.691 -0.193) 1.457 2.328 ( -0.077 4.618 -0.556) 4.652 2.428 ( -1.546 -1.891 -0.903) 2.604 2.465 ( 0.939 -3.008 0.527) 3.195 2.494 ( 1.467 0.804 -1.834) 2.482 2.547 ( -1.575 -2.923 -3.681) 4.957 2.581 ( -0.471 0.587 0.138) 0.765 2.622 ( 1.397 -0.030 0.205) 1.412 2.697 ( -0.473 -2.908 2.539) 3.889 2.789 ( 0.377 0.731 -1.203) 1.457 2.828 ( -1.860 0.605 -0.390) 1.994 2.874 ( 1.207 1.506 0.663) 2.040 3.020 ( -1.327 -2.656 0.567) 3.023 3.045 ( -1.640 0.399 -0.200) 1.699 3.102 ( 1.848 1.510 0.779) 2.510 3.174 ( 5.166 3.946 0.602) 6.529 3.946 ( 0.290 1.429 1.141) 1.852 4.004 ( 0.933 1.031 -1.485) 2.035 4.261 ( -1.225 -0.690 3.199) 3.494 4.307 ( -1.388 -0.411 -0.350) 1.489 4.525 ( 0.114 0.184 -0.907) 0.932 4.545 ( 1.581 -0.264 -1.494) 2.191 ======================= Grid point 59 (30/63) ======================= q-point: (-0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( -7.684 1.192 -2.569) 8.190 0.501 ( -8.593 7.166 1.852) 11.341 0.673 ( 5.326 -0.565 -0.727) 5.405 0.707 ( 5.456 5.408 -2.772) 8.166 0.767 ( 5.151 -0.140 3.759) 6.378 0.798 ( -2.051 5.739 -0.218) 6.098 0.950 ( -2.081 -0.465 -0.283) 2.151 0.968 ( -0.310 -1.163 3.499) 3.700 1.040 ( 2.136 0.717 -0.226) 2.264 1.113 ( -0.200 -2.749 1.465) 3.121 1.126 ( 2.506 -2.402 -0.375) 3.492 1.205 ( 2.901 -0.282 -2.142) 3.616 1.241 ( -0.448 -3.926 -4.888) 6.286 1.290 ( -0.376 -3.811 -0.591) 3.875 1.315 ( -1.498 -2.946 0.447) 3.335 1.433 ( 1.482 -3.550 3.285) 5.059 1.450 ( 1.289 -1.950 -3.594) 4.288 1.474 ( -0.734 -1.055 -1.177) 1.743 1.527 ( 0.786 -1.081 2.379) 2.729 1.552 ( -0.525 -0.537 -0.462) 0.881 1.613 ( 0.570 -1.651 -1.278) 2.164 1.645 ( -0.434 1.418 2.190) 2.645 1.729 ( 1.606 1.806 1.250) 2.721 1.738 ( 0.681 0.836 -0.562) 1.216 1.771 ( 0.117 3.481 0.757) 3.565 1.839 ( -0.554 -4.524 1.496) 4.797 1.860 ( -0.106 -1.422 -2.430) 2.818 2.052 ( 0.300 0.855 -0.014) 0.907 2.077 ( -0.841 -4.373 -1.547) 4.714 2.119 ( -4.148 3.398 -1.876) 5.681 2.189 ( 0.751 -0.869 -0.972) 1.505 2.209 ( -1.551 -0.574 1.485) 2.223 2.261 ( -2.127 0.322 0.429) 2.194 2.335 ( 0.202 2.297 1.867) 2.967 2.411 ( -0.249 0.639 0.525) 0.863 2.478 ( -0.859 -1.146 -2.238) 2.657 2.489 ( 1.209 -2.211 1.044) 2.728 2.529 ( 1.732 -1.899 0.377) 2.597 2.563 ( -0.627 1.677 -0.528) 1.866 2.639 ( 0.596 -0.386 -0.971) 1.203 2.682 ( -4.141 -1.199 -0.418) 4.331 2.774 ( -0.937 -5.411 0.873) 5.561 2.808 ( -0.426 1.624 -0.498) 1.752 2.902 ( 1.477 0.650 1.085) 1.945 2.985 ( -2.047 -2.971 -0.486) 3.641 3.031 ( -0.163 -0.072 -0.798) 0.817 3.146 ( 2.262 5.455 0.738) 5.951 3.266 ( 6.479 5.225 -1.802) 8.516 3.939 ( -1.247 0.608 -1.042) 1.735 4.016 ( 1.968 1.628 -1.152) 2.802 4.227 ( -2.935 -0.102 -0.407) 2.965 4.345 ( 1.424 -0.755 4.888) 5.147 4.528 ( 1.038 0.720 0.134) 1.271 4.558 ( 1.798 -0.132 -1.322) 2.236 ======================= Grid point 60 (31/63) ======================= q-point: (-0.12 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( -1.321 10.627 2.072) 10.907 0.366 ( -6.733 12.048 -1.141) 13.849 0.641 ( -8.864 15.228 6.714) 18.856 0.765 ( 5.234 0.691 0.292) 5.288 0.831 ( 2.928 -0.905 -2.503) 3.957 0.897 ( 4.081 -0.775 -1.087) 4.294 0.925 ( 1.165 -0.207 0.799) 1.428 1.007 ( 1.180 -0.248 3.459) 3.664 1.069 ( -2.400 -2.222 -5.648) 6.527 1.083 ( 0.229 -1.260 1.813) 2.220 1.128 ( 4.177 1.147 -3.042) 5.293 1.189 ( 0.813 -6.234 -4.212) 7.567 1.264 ( 0.808 -1.941 2.265) 3.091 1.304 ( 0.935 -2.569 1.114) 2.952 1.335 ( 2.407 -0.475 0.464) 2.497 1.428 ( -2.223 -0.927 0.006) 2.409 1.437 ( 1.203 1.995 -0.870) 2.486 1.475 ( 0.984 -4.702 0.611) 4.843 1.528 ( -0.176 0.485 0.009) 0.516 1.547 ( -1.359 -2.169 -1.354) 2.896 1.604 ( -0.212 -1.962 -2.550) 3.225 1.647 ( -2.724 -0.943 2.793) 4.014 1.727 ( 2.004 1.803 -1.354) 3.017 1.766 ( -0.614 2.724 1.904) 3.380 1.798 ( -1.360 0.191 -0.020) 1.373 1.825 ( 2.649 0.015 0.883) 2.792 1.894 ( 2.083 -2.963 0.296) 3.634 1.982 ( -3.797 5.213 -2.147) 6.797 2.021 ( -6.210 -6.814 2.931) 9.674 2.080 ( 1.011 -2.237 -3.318) 4.128 2.176 ( -0.248 0.890 0.589) 1.095 2.216 ( 0.175 0.287 1.345) 1.386 2.257 ( -0.071 -1.535 1.834) 2.393 2.355 ( -0.085 -0.584 0.805) 0.998 2.413 ( -0.907 2.808 0.719) 3.037 2.453 ( 0.350 -0.816 0.009) 0.888 2.519 ( 0.434 -2.318 0.732) 2.469 2.558 ( 0.189 -1.800 -0.683) 1.934 2.567 ( 1.169 -0.942 0.536) 1.594 2.587 ( -5.027 -2.311 1.285) 5.680 2.626 ( -0.686 -0.857 -0.770) 1.341 2.754 ( -3.007 -2.508 1.100) 4.067 2.797 ( -0.239 1.868 -0.403) 1.926 2.933 ( 1.553 -2.791 -2.074) 3.808 2.962 ( -0.645 -0.500 0.815) 1.153 3.024 ( 0.119 -0.603 0.569) 0.838 3.184 ( 1.741 6.781 -0.279) 7.006 3.339 ( 7.236 4.865 -5.688) 10.411 3.900 ( -1.325 1.731 -1.076) 2.431 4.027 ( 1.272 1.270 -2.114) 2.775 4.183 ( -1.421 1.053 -0.686) 1.896 4.386 ( -0.005 -2.351 -3.566) 4.271 4.560 ( 1.334 1.575 -0.474) 2.117 4.613 ( 3.863 -0.371 6.314) 7.411 ======================= Grid point 61 (32/63) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -2.727 12.587 -5.054) 13.835 0.588 ( -0.063 8.925 1.345) 9.026 0.716 ( -3.171 -3.003 -3.937) 5.880 0.790 ( 0.099 -5.293 -1.501) 5.502 0.813 ( -1.583 -1.978 -1.675) 3.037 0.852 ( -0.736 -3.660 -6.615) 7.596 0.948 ( 0.802 0.383 2.773) 2.912 0.984 ( 3.158 -4.141 0.801) 5.269 1.061 ( -1.457 6.026 2.242) 6.593 1.087 ( -1.563 3.075 -2.191) 4.086 1.130 ( -0.412 1.164 2.523) 2.809 1.192 ( 0.955 -1.653 0.532) 1.982 1.239 ( -4.326 3.196 4.185) 6.815 1.347 ( 6.786 -0.018 2.737) 7.317 1.373 ( -4.668 -2.113 2.020) 5.507 1.389 ( 1.586 -2.291 -1.402) 3.119 1.420 ( 1.596 2.031 1.876) 3.192 1.487 ( 1.287 -2.246 2.821) 3.828 1.514 ( 0.289 1.120 0.744) 1.375 1.538 ( -0.599 -0.667 1.042) 1.375 1.550 ( -0.097 -0.163 0.252) 0.316 1.588 ( -2.648 -0.680 2.424) 3.654 1.748 ( -0.411 -1.141 0.827) 1.468 1.766 ( -0.397 -0.047 1.301) 1.361 1.792 ( 3.071 -3.709 -0.766) 4.876 1.815 ( -2.344 -0.774 0.259) 2.482 1.870 ( -3.247 3.206 2.112) 5.029 1.987 ( 0.084 -6.657 2.734) 7.197 2.038 ( 2.347 6.068 0.032) 6.506 2.091 ( -1.262 3.978 0.234) 4.180 2.143 ( 0.783 -1.450 -0.997) 1.926 2.200 ( -0.284 -4.823 -1.515) 5.063 2.237 ( -0.255 1.925 0.356) 1.974 2.287 ( -0.574 -2.044 0.090) 2.125 2.437 ( 0.015 1.622 -1.610) 2.286 2.453 ( -0.398 -1.352 0.564) 1.518 2.480 ( 0.138 0.041 -0.491) 0.512 2.510 ( 2.477 0.012 0.569) 2.542 2.551 ( -0.018 -2.536 -2.012) 3.237 2.573 ( 0.976 -2.642 0.081) 2.818 2.616 ( -1.613 2.423 3.102) 4.254 2.670 ( -2.200 -2.457 0.893) 3.417 2.839 ( -0.186 1.828 0.748) 1.983 2.866 ( -0.329 -0.914 -0.094) 0.976 2.988 ( -0.790 1.682 1.809) 2.594 3.029 ( 0.303 -1.782 2.364) 2.976 3.325 ( 0.141 4.873 -1.103) 4.998 3.391 ( 1.375 -1.054 -2.255) 2.843 3.948 ( 0.448 2.466 -0.126) 2.510 3.998 ( 0.292 -1.836 -1.506) 2.393 4.204 ( -0.139 2.372 -2.080) 3.158 4.260 ( -0.780 -2.366 -4.500) 5.143 4.620 ( -0.604 1.947 3.113) 3.721 4.661 ( -0.512 -1.867 3.475) 3.978 ======================= Grid point 62 (33/63) ======================= q-point: ( 0.12 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 2.869 5.643 2.036) 6.650 0.580 ( -0.613 0.841 -1.660) 1.960 0.627 ( -1.570 2.836 -0.186) 3.247 0.732 ( -4.275 -3.115 -0.551) 5.318 0.797 ( 1.382 -0.180 -4.326) 4.545 0.824 ( 2.549 -4.100 -1.704) 5.120 0.909 ( -6.081 2.921 -1.635) 6.942 0.987 ( -4.557 -2.825 -0.799) 5.421 1.038 ( 0.586 0.174 0.576) 0.840 1.044 ( 0.059 0.970 -0.106) 0.978 1.161 ( -4.572 0.167 2.809) 5.368 1.199 ( 1.836 -1.442 1.678) 2.875 1.257 ( -4.578 0.699 4.154) 6.221 1.298 ( -3.429 -1.943 1.875) 4.365 1.389 ( 0.868 1.484 -1.209) 2.102 1.427 ( -1.286 -0.547 -1.947) 2.397 1.455 ( 0.317 2.976 0.780) 3.093 1.478 ( -1.659 3.895 2.358) 4.847 1.527 ( -1.673 -0.282 2.314) 2.869 1.535 ( 0.524 0.456 -0.229) 0.731 1.575 ( 0.982 -2.070 2.160) 3.149 1.614 ( 1.001 -3.134 2.210) 3.963 1.741 ( 0.134 1.193 1.946) 2.287 1.769 ( -1.696 -0.045 -0.190) 1.708 1.797 ( -0.464 0.386 0.281) 0.665 1.839 ( 0.853 1.554 0.052) 1.773 1.872 ( 3.497 -1.545 1.616) 4.150 2.018 ( -0.339 -8.248 2.224) 8.550 2.037 ( -2.904 5.632 1.427) 6.495 2.113 ( 3.351 2.501 -0.787) 4.254 2.152 ( 0.858 -2.725 -0.005) 2.857 2.197 ( 2.529 -1.632 -1.157) 3.224 2.250 ( 1.340 1.794 -0.704) 2.348 2.281 ( 0.646 -1.649 -0.885) 1.980 2.435 ( 1.139 0.998 -0.316) 1.547 2.456 ( -0.633 -1.495 0.553) 1.715 2.473 ( -0.379 -0.684 0.325) 0.847 2.505 ( 0.512 -3.044 -3.686) 4.808 2.589 ( 1.060 0.231 0.226) 1.108 2.614 ( 1.945 0.044 4.133) 4.568 2.624 ( 1.732 -1.309 0.551) 2.240 2.652 ( -0.363 -1.185 0.920) 1.543 2.850 ( 0.385 1.696 0.837) 1.930 2.870 ( 0.743 0.099 -0.006) 0.749 2.987 ( -1.769 2.201 1.921) 3.416 3.052 ( -0.409 -2.816 1.657) 3.293 3.281 ( -3.759 5.215 -1.716) 6.653 3.346 ( -3.331 -0.417 -3.250) 4.673 3.964 ( 1.102 1.499 -0.034) 1.861 3.995 ( 1.552 -1.227 -1.459) 2.458 4.189 ( 0.656 1.613 -1.280) 2.161 4.221 ( 1.173 -1.149 -2.204) 2.748 4.628 ( -2.600 1.758 3.095) 4.408 4.659 ( -3.144 -1.010 2.107) 3.917 ======================= Grid point 63 (34/63) ======================= q-point: ( 0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.721 2.622 1.594) 3.152 0.598 ( -2.511 1.302 5.470) 6.158 0.668 ( -0.154 0.014 0.856) 0.870 0.671 ( 2.172 -0.762 4.225) 4.811 0.743 ( -0.607 3.194 -5.570) 6.449 0.796 ( -3.583 0.851 -0.945) 3.802 0.862 ( 1.761 -1.885 1.066) 2.791 0.925 ( 0.470 -4.955 -1.703) 5.261 1.049 ( 0.466 3.021 0.822) 3.165 1.066 ( -0.459 -0.732 1.194) 1.474 1.087 ( -5.001 0.390 1.748) 5.312 1.174 ( -6.213 -2.437 1.681) 6.883 1.231 ( -1.042 -1.166 -0.633) 1.687 1.264 ( -3.175 -2.198 -2.241) 4.465 1.342 ( -2.214 -1.548 -0.277) 2.715 1.360 ( -2.608 -2.029 -1.190) 3.512 1.470 ( -0.085 3.069 -0.568) 3.122 1.485 ( -1.501 2.052 2.291) 3.422 1.512 ( -2.836 -0.586 2.603) 3.894 1.557 ( -1.128 -1.653 1.158) 2.312 1.589 ( 0.355 1.450 0.087) 1.495 1.642 ( 0.501 -2.480 0.299) 2.548 1.754 ( 1.309 4.186 -1.060) 4.512 1.782 ( 1.522 1.141 1.504) 2.424 1.802 ( 1.264 2.997 0.722) 3.332 1.869 ( 1.602 4.174 2.273) 5.015 1.943 ( 3.151 -4.805 -0.504) 5.768 1.990 ( -2.161 4.880 -0.296) 5.345 2.038 ( -1.488 -6.228 2.730) 6.961 2.119 ( -0.117 -2.911 -1.231) 3.163 2.178 ( 1.005 -0.179 -0.674) 1.223 2.208 ( 0.706 -0.644 -2.343) 2.531 2.284 ( 3.101 2.426 0.818) 4.021 2.324 ( 3.318 -1.674 1.946) 4.195 2.439 ( -0.805 -0.559 -0.685) 1.196 2.453 ( 0.082 -1.742 0.925) 1.974 2.471 ( 1.329 0.572 -0.919) 1.714 2.506 ( 1.761 -2.627 0.105) 3.164 2.590 ( 0.579 2.237 -1.496) 2.753 2.625 ( 0.323 0.400 -0.100) 0.524 2.684 ( 1.154 0.657 1.982) 2.386 2.724 ( 4.023 -3.495 2.300) 5.804 2.867 ( 0.466 1.427 0.799) 1.701 2.884 ( 1.043 1.306 -0.366) 1.711 2.975 ( -2.092 1.339 2.144) 3.281 3.051 ( -1.116 -3.656 0.404) 3.844 3.176 ( -5.801 4.608 -1.770) 7.617 3.229 ( -5.535 -0.125 -3.141) 6.365 3.972 ( 0.502 2.133 -0.813) 2.338 4.009 ( 0.968 -1.182 -0.528) 1.616 4.203 ( 1.819 1.963 -0.008) 2.676 4.248 ( 2.514 -2.103 0.645) 3.340 4.605 ( -3.310 0.855 1.804) 3.865 4.616 ( -3.630 -0.145 0.765) 3.712 ======================= Grid point 64 (35/63) ======================= q-point: ( 0.38 0.40 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -6.078 2.905 1.858) 6.988 0.574 ( -4.731 -0.183 3.505) 5.891 0.655 ( -0.615 2.629 -3.617) 4.513 0.676 ( -0.398 0.488 1.973) 2.071 0.760 ( 1.153 1.757 1.489) 2.575 0.850 ( 5.177 -3.444 2.801) 6.820 0.909 ( 2.519 1.301 0.706) 2.921 0.962 ( 2.253 -1.465 2.159) 3.447 1.018 ( -4.279 0.428 -0.313) 4.311 1.045 ( -0.797 2.709 -0.543) 2.875 1.079 ( -0.690 -2.070 1.757) 2.802 1.137 ( -1.463 -2.398 0.952) 2.966 1.161 ( -1.528 -1.393 -3.760) 4.291 1.171 ( -3.390 -2.272 -1.966) 4.530 1.317 ( -1.377 -1.988 0.920) 2.587 1.331 ( -1.384 -3.532 0.543) 3.832 1.442 ( -1.053 1.914 -2.303) 3.174 1.461 ( -3.620 0.565 0.364) 3.682 1.495 ( -1.637 -0.883 1.661) 2.493 1.534 ( -1.656 -4.445 1.356) 4.933 1.609 ( 1.083 1.329 0.962) 1.966 1.644 ( -0.040 -2.113 0.075) 2.115 1.772 ( 2.459 9.150 -2.281) 9.745 1.808 ( 0.748 2.984 -0.388) 3.101 1.836 ( 0.806 1.896 1.151) 2.360 1.924 ( 1.638 2.584 0.270) 3.071 1.951 ( -0.671 -0.439 -1.045) 1.318 1.979 ( 1.012 1.679 1.624) 2.545 2.032 ( -1.039 -4.901 -0.944) 5.098 2.104 ( -0.121 -3.476 0.846) 3.580 2.166 ( -0.918 0.071 -0.281) 0.963 2.207 ( 0.990 -1.788 0.001) 2.044 2.343 ( 1.240 1.284 1.067) 2.080 2.385 ( 1.737 -0.730 1.270) 2.272 2.421 ( -0.608 1.042 -0.029) 1.206 2.451 ( -0.471 0.372 -0.350) 0.695 2.508 ( 2.538 -0.390 -0.199) 2.576 2.540 ( 1.638 -2.041 -0.381) 2.645 2.592 ( 1.638 0.119 -0.574) 1.740 2.623 ( -0.065 -1.240 -1.364) 1.845 2.704 ( -0.198 3.809 0.041) 3.814 2.785 ( 1.760 -2.635 0.093) 3.170 2.879 ( 0.411 2.152 0.044) 2.191 2.894 ( -0.149 2.767 0.925) 2.921 2.975 ( -0.411 -1.914 1.349) 2.377 3.021 ( -1.838 -3.289 -1.130) 3.934 3.095 ( -3.319 2.642 2.144) 4.753 3.131 ( -3.399 -0.010 0.264) 3.409 3.969 ( 0.297 2.571 -0.546) 2.645 4.013 ( 0.292 -1.179 -0.533) 1.326 4.236 ( 1.291 2.335 0.867) 2.805 4.293 ( 1.315 -2.698 0.955) 3.149 4.566 ( -2.444 0.150 -0.078) 2.450 4.568 ( -2.380 0.032 0.132) 2.384 ======================= Grid point 65 (36/63) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -1.721 3.313 1.688) 4.097 0.551 ( -2.673 -1.465 3.185) 4.409 0.639 ( 1.357 3.161 0.061) 3.441 0.690 ( -0.328 -1.203 1.686) 2.097 0.800 ( 1.728 2.970 1.690) 3.829 0.897 ( -7.125 3.891 -2.283) 8.434 0.926 ( 2.455 -4.768 -0.570) 5.393 0.963 ( 2.347 0.821 0.666) 2.574 0.969 ( -2.850 0.121 -0.861) 2.980 1.015 ( -0.925 -0.357 -2.162) 2.379 1.066 ( -0.991 -2.788 1.910) 3.522 1.119 ( -0.267 -0.827 -0.280) 0.913 1.164 ( 2.945 -3.571 0.735) 4.687 1.177 ( 1.193 -3.491 2.468) 4.439 1.309 ( -1.327 -1.957 -1.308) 2.702 1.317 ( -0.276 -1.809 0.478) 1.891 1.395 ( -0.009 0.496 -2.706) 2.751 1.422 ( -0.267 -1.390 -0.741) 1.598 1.485 ( -0.745 0.276 1.013) 1.287 1.539 ( -0.942 -4.046 2.755) 4.985 1.632 ( 0.324 0.253 0.820) 0.917 1.651 ( -0.079 -1.678 0.940) 1.926 1.774 ( 0.611 8.033 -2.218) 8.356 1.810 ( 1.088 5.161 -1.755) 5.559 1.838 ( -1.456 2.317 0.361) 2.760 1.914 ( 0.566 1.127 -2.566) 2.859 1.939 ( -1.035 -0.416 -0.089) 1.120 1.983 ( -0.952 -4.385 -2.326) 5.054 2.022 ( -0.724 1.039 1.999) 2.366 2.139 ( -0.767 -5.850 4.125) 7.199 2.163 ( 1.951 4.064 -0.365) 4.523 2.238 ( 1.516 -1.034 1.739) 2.528 2.344 ( -1.265 0.906 -0.080) 1.558 2.389 ( -1.385 -2.601 -0.277) 2.960 2.412 ( -0.328 1.634 -0.321) 1.697 2.450 ( -0.127 -0.264 -0.291) 0.413 2.525 ( 0.935 0.407 -1.393) 1.727 2.547 ( -0.101 -1.231 -0.259) 1.262 2.581 ( -0.794 1.221 -2.217) 2.653 2.623 ( 0.476 -2.225 0.406) 2.311 2.692 ( -0.391 4.458 -1.106) 4.609 2.788 ( -0.081 -3.090 -1.943) 3.651 2.884 ( -0.763 3.049 0.603) 3.200 2.898 ( 0.030 3.237 0.971) 3.379 2.970 ( -1.487 -3.598 -0.198) 3.898 2.997 ( 0.376 -4.506 -0.144) 4.524 3.111 ( 0.477 3.020 4.452) 5.400 3.141 ( 1.542 0.594 3.654) 4.010 3.973 ( 0.519 2.194 -0.061) 2.255 4.010 ( 0.305 -0.989 -0.798) 1.307 4.258 ( -0.190 1.823 1.338) 2.269 4.303 ( -0.744 -2.162 0.172) 2.293 4.538 ( -0.405 0.038 -0.627) 0.747 4.540 ( -0.608 -0.117 -0.534) 0.817 ======================= Grid point 66 (37/63) ======================= q-point: (-0.38 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -0.334 2.523 -0.351) 2.569 0.557 ( -0.089 -3.077 2.344) 3.869 0.675 ( 0.877 4.277 1.089) 4.500 0.706 ( 0.239 1.414 3.321) 3.618 0.779 ( -3.523 4.682 -0.527) 5.883 0.877 ( 2.760 2.416 2.792) 4.610 0.884 ( -1.047 -3.255 0.033) 3.420 0.960 ( 0.986 3.038 -2.402) 3.997 0.992 ( 1.906 -4.974 0.436) 5.344 1.030 ( 1.760 -0.953 0.977) 2.227 1.093 ( -0.116 -4.303 4.741) 6.403 1.109 ( -0.446 -4.933 -1.211) 5.099 1.182 ( -0.257 0.427 -1.046) 1.159 1.214 ( -1.042 -3.213 0.936) 3.505 1.282 ( 2.188 -0.788 -2.623) 3.506 1.311 ( 1.991 -2.504 -2.713) 4.194 1.409 ( 2.769 -0.213 -0.019) 2.778 1.431 ( 2.902 -1.655 -1.591) 3.700 1.500 ( -0.735 1.474 2.768) 3.221 1.550 ( -0.945 -2.608 1.706) 3.257 1.639 ( -1.767 0.254 -0.516) 1.858 1.645 ( -0.403 -0.747 1.510) 1.732 1.747 ( -1.029 2.901 -2.131) 3.744 1.778 ( -2.177 2.044 -1.341) 3.274 1.844 ( 1.022 5.821 1.069) 6.006 1.887 ( -0.830 2.490 -1.505) 3.025 1.913 ( -1.845 2.534 0.077) 3.136 1.957 ( 0.493 -5.100 -2.261) 5.600 2.011 ( -1.231 -1.391 0.400) 1.900 2.127 ( -3.685 -8.107 2.019) 9.131 2.216 ( 2.544 4.097 -0.896) 4.905 2.274 ( 0.005 -0.395 0.323) 0.510 2.323 ( -2.256 2.675 2.657) 4.394 2.359 ( -1.779 -0.969 1.701) 2.645 2.414 ( 0.604 -0.858 -0.662) 1.240 2.421 ( -0.476 -0.697 -1.654) 1.857 2.519 ( -0.705 1.528 0.039) 1.684 2.541 ( 1.172 2.093 -2.204) 3.257 2.577 ( -0.298 -0.476 2.955) 3.008 2.616 ( -0.500 -1.460 -1.392) 2.078 2.666 ( -1.559 1.250 -0.211) 2.009 2.736 ( -2.936 -4.008 -2.938) 5.772 2.868 ( -1.285 2.493 0.316) 2.823 2.921 ( 0.531 2.645 0.846) 2.827 2.940 ( -1.613 -3.069 0.386) 3.489 3.005 ( 0.626 -3.539 -0.558) 3.637 3.188 ( 3.097 4.129 3.243) 6.095 3.232 ( 4.452 0.531 2.537) 5.152 3.980 ( 0.203 1.534 -0.108) 1.551 4.008 ( 0.764 -0.754 -0.908) 1.406 4.262 ( -1.385 0.862 1.712) 2.365 4.288 ( -0.915 -1.222 0.842) 1.744 4.532 ( 0.543 0.348 -0.743) 0.984 4.538 ( 1.099 -0.283 -0.899) 1.448 ======================= Grid point 67 (38/63) ======================= q-point: (-0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 1.010 7.476 0.398) 7.554 0.622 ( 5.240 -4.991 1.791) 7.455 0.678 ( -4.381 7.639 4.086) 9.708 0.753 ( 0.253 0.997 3.322) 3.478 0.804 ( 5.958 2.583 0.088) 6.494 0.873 ( -0.390 -3.482 1.367) 3.760 0.951 ( 1.261 3.809 -2.142) 4.548 0.960 ( 0.554 1.194 2.910) 3.193 1.033 ( 0.980 -2.350 2.005) 3.241 1.049 ( -0.247 -5.288 -3.259) 6.217 1.098 ( 0.842 -0.692 2.607) 2.826 1.125 ( -0.115 -0.625 1.329) 1.473 1.194 ( 3.866 -2.670 -2.702) 5.420 1.195 ( 0.189 -2.643 0.247) 2.662 1.292 ( 1.419 1.498 -1.106) 2.341 1.345 ( 3.596 -2.948 -0.715) 4.705 1.436 ( 0.725 0.805 -1.277) 1.674 1.469 ( 2.348 -1.161 -1.546) 3.041 1.518 ( -0.432 0.474 2.919) 2.989 1.549 ( -0.546 -1.684 0.960) 2.014 1.594 ( -2.480 1.434 -0.941) 3.015 1.633 ( -2.780 -2.130 1.337) 3.749 1.702 ( -1.369 0.088 -1.140) 1.784 1.740 ( -0.633 -1.560 -0.848) 1.885 1.852 ( -1.097 2.405 1.224) 2.913 1.876 ( -3.659 5.378 3.301) 7.295 1.914 ( 4.613 6.391 -2.045) 8.143 1.932 ( -1.053 -5.333 -1.559) 5.655 1.993 ( -2.595 -4.650 1.280) 5.477 2.096 ( -0.309 -7.290 0.131) 7.298 2.203 ( -0.977 3.047 -2.188) 3.876 2.246 ( -2.674 -0.441 -0.252) 2.722 2.305 ( -3.193 4.806 2.288) 6.207 2.371 ( -2.402 -0.399 2.818) 3.725 2.412 ( 1.307 -0.676 -0.621) 1.597 2.428 ( 1.026 -2.167 -0.002) 2.398 2.505 ( -0.142 3.218 -1.160) 3.424 2.537 ( 0.087 2.828 -0.303) 2.846 2.591 ( 0.532 -2.540 -2.965) 3.940 2.596 ( -1.736 -0.310 1.952) 2.631 2.642 ( -3.838 -1.999 -2.212) 4.860 2.662 ( -1.154 -3.786 3.948) 5.590 2.852 ( -1.045 2.099 0.239) 2.357 2.900 ( -2.093 -2.137 0.431) 3.022 2.954 ( 0.957 1.614 0.709) 2.006 3.003 ( -0.021 -2.165 -0.527) 2.228 3.265 ( 3.468 4.528 0.505) 5.726 3.321 ( 4.720 -0.206 -0.722) 4.779 3.972 ( -0.583 2.054 -0.664) 2.236 4.014 ( 0.690 -1.460 -0.590) 1.720 4.249 ( -1.428 2.059 0.713) 2.605 4.304 ( 0.318 -2.589 2.043) 3.313 4.545 ( 1.650 0.667 0.322) 1.808 4.554 ( 1.661 -0.241 -0.238) 1.695 ======================= Grid point 68 (39/63) ======================= q-point: (-0.12 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 3.597 11.223 1.180) 11.844 0.628 ( -4.051 11.004 -0.570) 11.740 0.729 ( 4.333 -5.168 0.175) 6.746 0.798 ( 0.727 -2.018 1.025) 2.378 0.848 ( 0.709 -0.406 -0.612) 1.021 0.895 ( -2.320 1.259 0.470) 2.681 0.922 ( 1.940 -1.275 0.287) 2.339 0.965 ( -1.646 -3.311 -2.978) 4.748 1.034 ( 0.085 1.206 1.271) 1.754 1.079 ( 2.086 2.028 1.111) 3.114 1.124 ( 0.679 1.573 0.359) 1.751 1.171 ( 5.702 2.743 1.137) 6.428 1.216 ( 0.644 -5.021 0.640) 5.102 1.239 ( 1.140 -1.452 2.198) 2.871 1.321 ( 2.667 1.337 0.963) 3.135 1.392 ( 2.421 -2.937 -0.038) 3.806 1.421 ( -0.573 0.834 -1.197) 1.568 1.472 ( -1.503 -1.720 1.553) 2.762 1.517 ( -1.044 -1.416 0.617) 1.864 1.526 ( -1.737 -0.629 -1.633) 2.466 1.570 ( -1.299 1.873 1.996) 3.029 1.612 ( -2.520 -1.496 1.738) 3.407 1.699 ( 1.720 -1.586 0.902) 2.507 1.748 ( 2.571 -4.032 -0.794) 4.847 1.829 ( -5.122 2.676 1.399) 5.946 1.844 ( -1.264 0.931 0.002) 1.570 1.896 ( -2.546 -0.902 1.530) 3.104 1.968 ( -0.117 -2.839 0.777) 2.945 1.985 ( 2.739 3.838 1.303) 4.892 2.111 ( 0.573 0.002 -0.565) 0.804 2.156 ( -2.053 -0.493 -0.434) 2.156 2.207 ( -0.832 -0.265 -0.382) 0.953 2.273 ( -2.608 1.857 0.386) 3.225 2.319 ( -4.204 -2.139 0.287) 4.726 2.433 ( 1.116 -0.874 0.340) 1.457 2.452 ( 0.551 -2.353 1.095) 2.653 2.487 ( 0.597 2.706 -2.646) 3.832 2.513 ( -2.084 0.990 -1.465) 2.733 2.566 ( 0.362 -0.762 -0.764) 1.138 2.580 ( -0.197 -2.653 -2.202) 3.453 2.605 ( -2.007 2.396 3.697) 4.841 2.685 ( -1.849 -4.003 3.148) 5.418 2.840 ( -0.794 1.832 0.519) 2.063 2.878 ( -1.053 -1.883 0.195) 2.166 2.975 ( 0.246 1.240 1.238) 1.770 3.004 ( 0.109 -1.227 1.062) 1.626 3.312 ( 2.562 4.441 -0.959) 5.216 3.370 ( 3.762 -0.880 -2.498) 4.601 3.954 ( -0.591 2.842 -0.468) 2.940 4.011 ( -0.090 -2.056 -0.871) 2.235 4.231 ( -0.723 3.101 -1.071) 3.360 4.311 ( -0.248 -3.961 -1.954) 4.424 4.586 ( 1.405 0.920 1.497) 2.250 4.602 ( 2.120 -0.614 3.570) 4.197 ======================= Grid point 85 (40/63) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 1.600 0.000 11.435) 11.547 0.513 ( -0.023 0.000 12.441) 12.441 0.643 ( -0.239 0.000 -9.578) 9.581 0.656 ( 1.465 0.000 3.615) 3.901 0.773 ( 0.137 0.000 1.267) 1.274 0.853 ( -5.446 0.000 -5.512) 7.749 0.900 ( 2.214 0.000 1.275) 2.555 0.944 ( 2.852 0.000 -0.094) 2.853 1.026 ( 1.593 0.000 -0.052) 1.594 1.128 ( -1.713 0.000 -6.053) 6.290 1.147 ( 2.254 0.000 2.799) 3.594 1.226 ( -4.973 0.000 -2.035) 5.374 1.236 ( -5.889 0.000 -0.846) 5.950 1.265 ( 3.529 0.000 -3.655) 5.081 1.310 ( 4.474 0.000 0.126) 4.476 1.361 ( 2.172 0.000 -6.395) 6.754 1.462 ( -1.186 0.000 3.065) 3.287 1.469 ( 3.658 0.000 -0.004) 3.658 1.480 ( -2.106 0.000 -0.845) 2.269 1.522 ( 0.381 0.000 -2.677) 2.704 1.634 ( 0.203 0.000 0.448) 0.492 1.646 ( 0.341 0.000 -0.505) 0.610 1.743 ( 3.404 0.000 1.121) 3.584 1.748 ( -4.143 0.000 0.318) 4.156 1.834 ( 3.846 0.000 0.098) 3.847 1.843 ( -3.887 0.000 -0.836) 3.976 1.873 ( 3.036 0.000 1.688) 3.474 1.894 ( -1.177 0.000 -0.643) 1.341 2.067 ( -4.753 0.000 4.290) 6.402 2.130 ( 2.746 0.000 -2.617) 3.794 2.180 ( 2.668 0.000 2.113) 3.404 2.214 ( -1.762 0.000 -1.429) 2.268 2.409 ( 0.451 0.000 1.036) 1.130 2.416 ( -1.215 0.000 0.719) 1.411 2.488 ( 0.701 0.000 1.417) 1.581 2.522 ( 0.285 0.000 -1.208) 1.241 2.581 ( -2.825 0.000 0.115) 2.828 2.586 ( 1.644 0.000 -0.339) 1.678 2.628 ( -0.937 0.000 2.495) 2.665 2.635 ( 2.105 0.000 1.035) 2.345 2.666 ( -4.772 0.000 -2.297) 5.296 2.682 ( 4.245 0.000 -2.994) 5.195 2.844 ( -2.666 0.000 1.000) 2.848 2.873 ( 1.567 0.000 -2.346) 2.821 3.023 ( 1.536 0.000 0.009) 1.536 3.025 ( -0.793 0.000 -0.165) 0.810 3.058 ( -2.845 0.000 -0.372) 2.869 3.058 ( 5.892 0.000 -0.386) 5.905 3.910 ( 3.707 0.000 1.058) 3.855 3.931 ( -2.292 0.000 -1.126) 2.554 4.177 ( 3.202 0.000 0.627) 3.263 4.195 ( -5.011 0.000 -1.331) 5.184 4.599 ( -0.445 0.000 3.698) 3.725 4.673 ( 0.507 0.000 -4.315) 4.345 ======================= Grid point 86 (41/63) ======================= q-point: ( 0.12 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -3.038 0.000 -10.990) 11.402 0.563 ( -1.202 0.000 9.176) 9.255 0.616 ( 2.175 0.000 -9.430) 9.678 0.653 ( 2.406 0.000 6.084) 6.543 0.744 ( -3.266 0.000 0.710) 3.343 0.882 ( -3.229 0.000 1.578) 3.594 0.918 ( 4.957 0.000 2.295) 5.462 0.950 ( 1.063 0.000 -6.184) 6.275 1.015 ( -0.082 0.000 -6.148) 6.149 1.099 ( 0.215 0.000 2.674) 2.683 1.125 ( -0.316 0.000 2.696) 2.715 1.176 ( -2.691 0.000 2.547) 3.705 1.244 ( 1.599 0.000 7.922) 8.082 1.280 ( -1.478 0.000 -5.183) 5.389 1.337 ( 2.905 0.000 -1.559) 3.297 1.378 ( 3.933 0.000 -2.288) 4.550 1.391 ( -4.391 0.000 -0.327) 4.403 1.451 ( -4.787 0.000 -1.327) 4.968 1.529 ( 4.701 0.000 2.699) 5.421 1.533 ( 4.417 0.000 -1.473) 4.656 1.645 ( 0.185 0.000 -1.531) 1.542 1.648 ( -0.426 0.000 0.202) 0.471 1.695 ( -2.263 0.000 -0.118) 2.267 1.774 ( -3.466 0.000 -0.696) 3.536 1.803 ( 2.014 0.000 1.346) 2.422 1.834 ( -1.162 0.000 -2.409) 2.675 1.930 ( 4.407 0.000 0.115) 4.409 1.938 ( 3.997 0.000 -0.992) 4.118 2.042 ( -3.969 0.000 4.254) 5.818 2.124 ( -2.444 0.000 -0.322) 2.466 2.170 ( 1.585 0.000 -3.826) 4.141 2.228 ( 0.948 0.000 0.983) 1.365 2.386 ( -2.621 0.000 -0.079) 2.622 2.394 ( -3.938 0.000 1.009) 4.065 2.500 ( -0.336 0.000 -1.873) 1.903 2.516 ( -0.021 0.000 2.248) 2.248 2.523 ( -1.625 0.000 -0.888) 1.852 2.569 ( -1.178 0.000 -0.275) 1.210 2.593 ( -2.830 0.000 0.222) 2.839 2.644 ( -0.471 0.000 1.018) 1.122 2.711 ( 2.907 0.000 1.675) 3.355 2.718 ( 3.592 0.000 -3.328) 4.897 2.835 ( -0.237 0.000 1.474) 1.493 2.860 ( -2.280 0.000 -0.098) 2.282 2.998 ( -1.187 0.000 -0.971) 1.534 3.012 ( -0.123 0.000 -0.943) 0.951 3.058 ( 2.783 0.000 -0.299) 2.799 3.103 ( 1.431 0.000 -2.065) 2.512 3.885 ( -1.030 0.000 -1.610) 1.911 3.973 ( 2.679 0.000 -0.375) 2.705 4.141 ( -0.813 0.000 0.382) 0.898 4.264 ( 4.690 0.000 2.362) 5.251 4.620 ( -1.983 0.000 3.402) 3.938 4.622 ( -1.062 0.000 -3.509) 3.666 ======================= Grid point 87 (42/63) ======================= q-point: ( 0.25 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 3.391 0.000 -5.507) 6.468 0.564 ( 1.518 0.000 -6.259) 6.440 0.615 ( -1.123 0.000 3.726) 3.892 0.638 ( -3.234 0.000 -1.315) 3.491 0.800 ( 1.336 0.000 1.724) 2.181 0.821 ( -4.033 0.000 -0.529) 4.068 0.903 ( 3.615 0.000 -2.271) 4.270 0.932 ( -0.660 0.000 -0.804) 1.040 1.016 ( 2.327 0.000 -0.208) 2.336 1.072 ( -3.931 0.000 1.297) 4.139 1.161 ( -0.548 0.000 -4.177) 4.213 1.181 ( -0.871 0.000 3.261) 3.375 1.289 ( -5.156 0.000 0.132) 5.158 1.289 ( 4.652 0.000 4.656) 6.582 1.351 ( 2.155 0.000 -1.302) 2.518 1.379 ( 0.577 0.000 -4.428) 4.466 1.403 ( 0.180 0.000 6.816) 6.818 1.415 ( 2.161 0.000 5.416) 5.831 1.583 ( -1.397 0.000 -1.505) 2.053 1.606 ( 0.447 0.000 -0.870) 0.978 1.607 ( -2.239 0.000 -1.994) 2.998 1.644 ( 4.464 0.000 2.088) 4.929 1.664 ( -1.048 0.000 -0.685) 1.252 1.712 ( -2.652 0.000 -0.787) 2.767 1.805 ( 1.968 0.000 -4.004) 4.462 1.842 ( 1.485 0.000 0.836) 1.704 1.956 ( -1.875 0.000 -0.686) 1.997 1.974 ( 0.779 0.000 -0.330) 0.846 2.038 ( 0.681 0.000 0.770) 1.028 2.084 ( -1.688 0.000 1.298) 2.129 2.171 ( 1.573 0.000 -1.138) 1.942 2.242 ( 0.734 0.000 -0.324) 0.803 2.335 ( -3.520 0.000 0.185) 3.525 2.358 ( -0.129 0.000 0.532) 0.548 2.480 ( -0.001 0.000 -2.338) 2.338 2.505 ( 0.920 0.000 -1.599) 1.844 2.528 ( -1.237 0.000 1.515) 1.956 2.562 ( -1.886 0.000 1.004) 2.137 2.573 ( 1.546 0.000 0.092) 1.549 2.598 ( -3.886 0.000 -2.674) 4.717 2.719 ( 0.780 0.000 -2.712) 2.822 2.732 ( 0.097 0.000 0.568) 0.576 2.841 ( -1.339 0.000 2.116) 2.504 2.865 ( 1.345 0.000 1.959) 2.376 2.994 ( -0.255 0.000 -2.016) 2.032 3.006 ( 1.043 0.000 0.792) 1.309 3.086 ( -0.200 0.000 -1.648) 1.660 3.109 ( 2.844 0.000 0.400) 2.872 3.870 ( 0.442 0.000 -0.083) 0.450 3.989 ( 0.487 0.000 -0.684) 0.840 4.166 ( 1.921 0.000 1.411) 2.384 4.354 ( 2.409 0.000 2.213) 3.272 4.571 ( -0.982 0.000 -2.526) 2.710 4.602 ( -2.975 0.000 0.891) 3.105 ======================= Grid point 88 (43/63) ======================= q-point: ( 0.38 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( -0.086 0.000 1.935) 1.937 0.484 ( -4.056 0.000 -3.275) 5.213 0.618 ( 5.512 0.000 -1.966) 5.852 0.644 ( 1.717 0.000 0.594) 1.817 0.767 ( -2.034 0.000 -2.821) 3.478 0.775 ( 0.159 0.000 0.228) 0.278 0.958 ( 0.282 0.000 -0.744) 0.796 0.971 ( -3.453 0.000 0.692) 3.522 0.982 ( -2.807 0.000 3.523) 4.504 1.059 ( 2.016 0.000 5.154) 5.534 1.168 ( 2.972 0.000 -5.095) 5.899 1.172 ( 1.518 0.000 0.702) 1.673 1.292 ( 2.605 0.000 4.698) 5.371 1.297 ( -2.886 0.000 -4.460) 5.312 1.338 ( 2.247 0.000 -1.626) 2.774 1.427 ( 3.808 0.000 1.151) 3.978 1.464 ( -2.268 0.000 3.376) 4.067 1.517 ( -0.219 0.000 5.877) 5.881 1.537 ( -1.549 0.000 -1.422) 2.102 1.542 ( 0.365 0.000 1.119) 1.177 1.622 ( -0.399 0.000 0.020) 0.399 1.643 ( -3.530 0.000 0.156) 3.534 1.646 ( 0.317 0.000 -1.064) 1.110 1.712 ( 1.887 0.000 -4.134) 4.545 1.800 ( 3.094 0.000 -4.168) 5.191 1.841 ( -3.492 0.000 -0.870) 3.598 1.931 ( 1.198 0.000 3.227) 3.442 1.970 ( 0.181 0.000 -0.024) 0.183 2.071 ( 2.254 0.000 0.226) 2.265 2.089 ( -1.040 0.000 2.591) 2.791 2.206 ( 0.914 0.000 1.651) 1.887 2.223 ( -2.845 0.000 -1.919) 3.432 2.299 ( -0.503 0.000 0.781) 0.929 2.353 ( 0.537 0.000 -4.594) 4.625 2.439 ( -1.925 0.000 -0.125) 1.929 2.506 ( -1.918 0.000 -0.571) 2.001 2.518 ( 2.322 0.000 -1.134) 2.584 2.548 ( 0.024 0.000 0.119) 0.122 2.548 ( -0.349 0.000 0.332) 0.482 2.606 ( 2.000 0.000 -0.249) 2.015 2.705 ( 0.519 0.000 -0.430) 0.674 2.751 ( 0.470 0.000 1.726) 1.789 2.827 ( -2.031 0.000 -0.059) 2.032 2.887 ( -0.922 0.000 -0.975) 1.342 2.986 ( 2.159 0.000 0.222) 2.171 3.029 ( 0.161 0.000 1.336) 1.346 3.075 ( 0.496 0.000 -0.771) 0.917 3.137 ( 0.272 0.000 -0.548) 0.612 3.894 ( 0.919 0.000 1.878) 2.091 3.985 ( 0.062 0.000 -0.852) 0.855 4.221 ( 2.118 0.000 2.385) 3.190 4.378 ( -0.848 0.000 -0.140) 0.859 4.536 ( -0.390 0.000 -1.801) 1.843 4.556 ( -1.956 0.000 -1.125) 2.257 ======================= Grid point 89 (44/63) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 0.099 0.000 -0.742) 0.748 0.424 ( 1.396 0.000 -1.880) 2.342 0.681 ( -2.416 0.000 0.878) 2.570 0.683 ( 2.506 0.000 0.810) 2.634 0.761 ( -5.640 0.000 -1.302) 5.788 0.764 ( 7.403 0.000 -1.221) 7.503 0.901 ( -6.367 0.000 1.127) 6.466 0.908 ( 2.722 0.000 0.747) 2.823 1.036 ( 2.067 0.000 3.100) 3.726 1.107 ( -2.119 0.000 -3.089) 3.746 1.171 ( 0.660 0.000 1.483) 1.623 1.192 ( 0.280 0.000 -0.419) 0.504 1.309 ( 5.761 0.000 0.511) 5.784 1.341 ( -0.259 0.000 -3.289) 3.300 1.379 ( 0.635 0.000 3.473) 3.530 1.433 ( -1.946 0.000 -1.044) 2.208 1.464 ( 0.426 0.000 4.879) 4.897 1.511 ( -1.299 0.000 1.139) 1.728 1.553 ( -0.103 0.000 -2.361) 2.363 1.563 ( -1.509 0.000 1.156) 1.901 1.586 ( 0.432 0.000 -2.454) 2.492 1.617 ( 1.383 0.000 -0.254) 1.406 1.641 ( -0.800 0.000 0.160) 0.815 1.673 ( 0.960 0.000 -2.503) 2.680 1.785 ( -2.872 0.000 0.060) 2.873 1.821 ( 4.081 0.000 -2.860) 4.984 1.989 ( -0.362 0.000 1.562) 1.604 2.000 ( 1.846 0.000 0.671) 1.964 2.096 ( -1.433 0.000 2.964) 3.292 2.115 ( 1.237 0.000 3.131) 3.367 2.151 ( -0.423 0.000 -2.730) 2.762 2.179 ( -1.905 0.000 -3.047) 3.594 2.310 ( 0.046 0.000 0.928) 0.929 2.319 ( -0.957 0.000 -0.702) 1.187 2.446 ( 2.313 0.000 0.168) 2.319 2.462 ( -1.802 0.000 -1.419) 2.293 2.532 ( -1.567 0.000 0.620) 1.685 2.541 ( 1.474 0.000 -0.589) 1.587 2.586 ( 2.270 0.000 0.589) 2.345 2.608 ( -0.398 0.000 -2.137) 2.174 2.744 ( 3.026 0.000 1.565) 3.407 2.769 ( -2.159 0.000 -0.743) 2.283 2.795 ( 0.856 0.000 1.626) 1.837 2.834 ( -2.036 0.000 -2.358) 3.115 3.035 ( -1.132 0.000 0.919) 1.458 3.048 ( 3.389 0.000 0.131) 3.392 3.081 ( 0.616 0.000 0.656) 0.900 3.110 ( -1.383 0.000 -1.917) 2.364 3.932 ( 0.724 0.000 2.335) 2.445 3.971 ( -0.098 0.000 -1.737) 1.740 4.286 ( 1.946 0.000 3.276) 3.810 4.335 ( -2.345 0.000 -2.126) 3.166 4.521 ( 0.455 0.000 -0.873) 0.985 4.523 ( -0.672 0.000 -0.876) 1.104 ======================= Grid point 90 (45/63) ======================= q-point: (-0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 3.468 0.000 -0.109) 3.470 0.483 ( 6.728 0.000 -1.287) 6.850 0.594 ( -10.631 0.000 -2.308) 10.879 0.656 ( -0.681 0.000 -0.078) 0.685 0.722 ( -1.207 0.000 1.798) 2.166 0.782 ( -1.885 0.000 -0.014) 1.885 0.924 ( 5.506 0.000 1.575) 5.727 1.000 ( 4.220 0.000 1.888) 4.623 1.012 ( -3.471 0.000 -3.083) 4.642 1.088 ( 0.414 0.000 3.144) 3.171 1.170 ( -1.181 0.000 -4.235) 4.397 1.192 ( 0.151 0.000 0.067) 0.165 1.248 ( -1.804 0.000 -2.489) 3.074 1.329 ( -1.378 0.000 -1.144) 1.791 1.390 ( -0.494 0.000 -3.660) 3.694 1.425 ( -0.874 0.000 2.132) 2.304 1.507 ( 1.074 0.000 1.275) 1.667 1.518 ( 0.489 0.000 -0.740) 0.887 1.553 ( 0.135 0.000 -3.665) 3.668 1.573 ( 2.200 0.000 3.745) 4.344 1.604 ( 1.713 0.000 2.039) 2.663 1.624 ( 0.811 0.000 -0.797) 1.137 1.654 ( 2.190 0.000 0.576) 2.264 1.677 ( 1.208 0.000 -2.403) 2.689 1.733 ( -4.003 0.000 1.381) 4.235 1.863 ( 4.118 0.000 -2.834) 4.999 1.958 ( -2.235 0.000 1.080) 2.483 1.989 ( -0.748 0.000 -2.074) 2.204 2.073 ( -4.211 0.000 0.245) 4.219 2.138 ( 1.042 0.000 -2.536) 2.741 2.194 ( 4.526 0.000 0.922) 4.619 2.200 ( 2.954 0.000 3.771) 4.790 2.297 ( -1.092 0.000 0.637) 1.264 2.303 ( -2.093 0.000 0.449) 2.141 2.437 ( 0.659 0.000 -0.221) 0.695 2.492 ( 2.108 0.000 0.713) 2.225 2.510 ( -1.690 0.000 -0.164) 1.698 2.552 ( 0.546 0.000 -0.047) 0.548 2.553 ( -2.671 0.000 -1.899) 3.277 2.613 ( 0.799 0.000 -0.761) 1.103 2.714 ( -1.946 0.000 -1.210) 2.291 2.787 ( -0.701 0.000 -1.988) 2.108 2.814 ( 3.043 0.000 1.173) 3.261 2.856 ( 2.900 0.000 2.386) 3.755 3.005 ( -2.275 0.000 -1.253) 2.597 3.061 ( 0.371 0.000 -1.880) 1.916 3.072 ( -0.927 0.000 -0.726) 1.178 3.122 ( 1.620 0.000 1.036) 1.924 3.941 ( -0.451 0.000 -2.996) 3.030 3.963 ( 0.277 0.000 1.612) 1.635 4.266 ( -2.702 0.000 -2.469) 3.660 4.355 ( 2.056 0.000 2.916) 3.569 4.515 ( 0.151 0.000 0.283) 0.321 4.533 ( 1.227 0.000 0.631) 1.380 ======================= Grid point 91 (46/63) ======================= q-point: (-0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( -10.921 0.000 -3.213) 11.384 0.439 ( -7.179 0.000 4.880) 8.681 0.615 ( 4.412 0.000 5.335) 6.923 0.667 ( -7.581 0.000 3.912) 8.531 0.698 ( 7.120 0.000 -3.425) 7.901 0.811 ( 4.524 0.000 0.365) 4.539 0.930 ( -1.829 0.000 -0.604) 1.926 1.009 ( -3.820 0.000 -6.270) 7.342 1.045 ( 4.850 0.000 2.772) 5.586 1.046 ( 1.464 0.000 -2.855) 3.208 1.175 ( -0.484 0.000 -3.177) 3.214 1.214 ( 5.821 0.000 -0.016) 5.821 1.275 ( 2.002 0.000 4.028) 4.498 1.298 ( -1.645 0.000 1.021) 1.936 1.352 ( 2.340 0.000 -3.922) 4.567 1.371 ( -2.911 0.000 -2.479) 3.824 1.508 ( -1.181 0.000 -2.960) 3.187 1.517 ( -2.417 0.000 -2.515) 3.488 1.552 ( 2.391 0.000 0.971) 2.581 1.591 ( 3.231 0.000 -1.185) 3.441 1.622 ( -2.414 0.000 -3.561) 4.302 1.644 ( -3.003 0.000 1.891) 3.549 1.648 ( 1.447 0.000 1.162) 1.856 1.702 ( 3.098 0.000 0.279) 3.111 1.730 ( -0.335 0.000 3.698) 3.713 1.861 ( -0.690 0.000 -1.738) 1.870 1.958 ( -0.708 0.000 1.419) 1.586 1.964 ( -1.396 0.000 -2.089) 2.513 2.046 ( 2.650 0.000 0.211) 2.658 2.117 ( 0.073 0.000 -2.450) 2.451 2.201 ( -2.495 0.000 -4.321) 4.990 2.237 ( 0.132 0.000 -0.032) 0.136 2.320 ( 0.977 0.000 4.971) 5.066 2.324 ( 2.478 0.000 1.426) 2.859 2.456 ( -3.188 0.000 2.573) 4.097 2.468 ( 1.118 0.000 -0.020) 1.118 2.518 ( -0.536 0.000 1.383) 1.483 2.548 ( 2.276 0.000 1.845) 2.930 2.573 ( 2.023 0.000 0.043) 2.023 2.600 ( -0.161 0.000 -1.558) 1.567 2.685 ( -1.569 0.000 0.524) 1.655 2.760 ( -0.067 0.000 -1.957) 1.958 2.864 ( 2.306 0.000 -0.270) 2.322 2.913 ( 1.878 0.000 -2.408) 3.054 2.963 ( -0.337 0.000 0.784) 0.853 3.035 ( -0.759 0.000 -2.160) 2.289 3.065 ( 0.026 0.000 0.628) 0.628 3.124 ( -1.560 0.000 -1.445) 2.126 3.894 ( -1.110 0.000 -2.828) 3.038 3.976 ( -0.293 0.000 0.859) 0.908 4.198 ( -2.340 0.000 -2.036) 3.102 4.391 ( 0.179 0.000 -1.455) 1.466 4.532 ( 0.516 0.000 1.554) 1.637 4.586 ( 3.291 0.000 2.822) 4.335 ======================= Grid point 92 (47/63) ======================= q-point: (-0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -0.440 0.000 10.648) 10.657 0.414 ( -5.357 0.000 11.761) 12.923 0.603 ( -8.364 0.000 11.470) 14.196 0.718 ( 2.577 0.000 -7.669) 8.091 0.757 ( 4.550 0.000 4.480) 6.386 0.884 ( 4.051 0.000 -0.329) 4.065 0.885 ( 0.551 0.000 -9.595) 9.611 0.952 ( 1.218 0.000 -0.704) 1.406 1.027 ( 0.490 0.000 -2.500) 2.547 1.113 ( -0.952 0.000 -2.302) 2.491 1.144 ( 1.530 0.000 3.969) 4.254 1.241 ( 2.032 0.000 -3.048) 3.663 1.282 ( 0.473 0.000 -3.060) 3.096 1.334 ( -1.688 0.000 0.824) 1.879 1.336 ( -0.822 0.000 -0.248) 0.859 1.397 ( 3.699 0.000 -5.824) 6.900 1.423 ( -0.588 0.000 -4.725) 4.761 1.442 ( -0.195 0.000 -0.025) 0.197 1.518 ( -3.446 0.000 -1.784) 3.881 1.575 ( -3.726 0.000 -1.775) 4.127 1.627 ( 1.175 0.000 0.007) 1.175 1.637 ( 1.586 0.000 1.596) 2.250 1.683 ( 1.657 0.000 1.433) 2.191 1.759 ( 2.898 0.000 0.833) 3.015 1.787 ( 3.407 0.000 2.618) 4.297 1.822 ( -2.534 0.000 -0.828) 2.666 1.922 ( -2.023 0.000 0.293) 2.044 1.928 ( -4.329 0.000 0.180) 4.333 2.101 ( 4.141 0.000 -2.239) 4.708 2.103 ( -2.653 0.000 2.297) 3.509 2.125 ( -0.177 0.000 -0.496) 0.527 2.236 ( -0.144 0.000 -0.081) 0.165 2.375 ( 2.042 0.000 0.939) 2.248 2.398 ( 2.723 0.000 1.289) 3.013 2.463 ( 0.805 0.000 1.275) 1.508 2.511 ( 4.145 0.000 1.380) 4.369 2.518 ( -0.844 0.000 1.638) 1.843 2.590 ( 1.309 0.000 -2.096) 2.471 2.602 ( 1.318 0.000 -0.008) 1.318 2.635 ( 3.191 0.000 2.763) 4.221 2.661 ( -3.516 0.000 2.262) 4.181 2.739 ( -0.356 0.000 -1.938) 1.971 2.885 ( 0.916 0.000 -3.853) 3.960 2.886 ( 1.385 0.000 -2.380) 2.753 2.990 ( -1.377 0.000 -0.504) 1.467 2.995 ( 1.350 0.000 0.972) 1.664 3.057 ( -3.404 0.000 -0.355) 3.423 3.078 ( -0.082 0.000 0.787) 0.791 3.864 ( 0.070 0.000 0.388) 0.395 3.969 ( -1.441 0.000 0.183) 1.453 4.156 ( -0.260 0.000 -1.149) 1.178 4.316 ( -5.078 0.000 -3.599) 6.224 4.563 ( 0.343 0.000 2.717) 2.739 4.671 ( 4.345 0.000 -1.506) 4.599 ======================= Grid point 93 (48/63) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 2.571 -1.176 13.199) 13.498 0.519 ( -0.423 4.822 8.603) 9.871 0.640 ( -3.498 -1.177 -8.427) 9.200 0.688 ( 1.548 1.725 -8.923) 9.219 0.815 ( 2.274 -0.101 -1.301) 2.622 0.844 ( -2.762 -0.702 -2.954) 4.105 0.954 ( -3.419 2.354 1.879) 4.556 0.971 ( 2.518 2.125 -0.718) 3.372 1.041 ( -0.787 2.405 4.991) 5.595 1.120 ( 2.566 -2.129 3.837) 5.083 1.139 ( 1.792 1.879 -1.884) 3.208 1.190 ( -0.407 -1.887 0.127) 1.935 1.256 ( -3.755 1.550 1.121) 4.214 1.324 ( -1.508 5.560 -5.032) 7.649 1.342 ( 3.752 1.531 -0.501) 4.083 1.358 ( 1.621 1.314 -3.606) 4.167 1.458 ( 0.054 -2.316 1.466) 2.742 1.485 ( -0.428 -1.466 -0.855) 1.750 1.500 ( -0.798 1.466 -0.404) 1.717 1.516 ( 1.185 -0.012 -1.079) 1.603 1.590 ( -0.842 0.134 2.891) 3.014 1.642 ( 0.931 1.270 -2.466) 2.925 1.760 ( -0.906 1.601 2.936) 3.465 1.792 ( 0.154 1.454 -0.415) 1.520 1.840 ( -1.496 -0.432 2.386) 2.849 1.874 ( 2.594 0.484 -1.328) 2.954 1.893 ( -1.557 -1.283 0.548) 2.090 1.910 ( 0.983 2.226 -1.243) 2.732 2.020 ( -4.808 -0.505 3.586) 6.019 2.070 ( 4.722 -1.576 -1.817) 5.299 2.205 ( 0.935 0.170 -0.091) 0.955 2.217 ( -0.885 -0.421 -1.207) 1.555 2.341 ( -0.417 -7.906 1.971) 8.159 2.353 ( -0.710 -4.996 0.397) 5.062 2.459 ( 1.364 -2.801 2.551) 4.026 2.490 ( -2.191 -2.102 -0.106) 3.038 2.515 ( 1.161 -2.954 0.175) 3.179 2.532 ( -0.265 -1.419 -1.691) 2.223 2.602 ( 2.788 -0.333 0.600) 2.872 2.606 ( -1.179 -0.006 0.218) 1.199 2.668 ( 1.100 -3.686 3.049) 4.909 2.702 ( -3.149 -1.424 -0.915) 3.575 2.791 ( 0.274 2.715 0.544) 2.783 2.827 ( 0.401 0.115 -3.515) 3.540 3.011 ( -1.020 0.617 2.795) 3.039 3.055 ( 1.532 1.336 -1.411) 2.474 3.186 ( -1.885 7.211 1.558) 7.614 3.246 ( 2.938 7.666 -4.943) 9.583 3.923 ( 1.812 1.187 1.595) 2.690 3.958 ( -0.770 1.345 -2.400) 2.856 4.171 ( 0.759 -0.012 0.974) 1.235 4.204 ( -2.035 0.176 -2.748) 3.424 4.630 ( -0.491 2.302 3.493) 4.212 4.688 ( 0.233 0.921 -2.658) 2.822 ======================= Grid point 94 (49/63) ======================= q-point: ( 0.12 0.20 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.010 -0.100 -8.334) 8.335 0.602 ( -0.807 3.329 6.032) 6.936 0.607 ( 1.714 1.599 -7.796) 8.141 0.644 ( 4.318 -0.233 9.071) 10.049 0.754 ( -3.865 0.189 0.641) 3.923 0.878 ( -4.669 0.081 1.186) 4.818 0.889 ( 2.444 -1.648 -0.101) 2.949 0.997 ( 0.074 1.144 1.173) 1.640 1.059 ( -3.569 -3.155 0.020) 4.764 1.101 ( 0.394 -1.135 4.222) 4.389 1.114 ( 0.005 4.989 -7.132) 8.704 1.185 ( -2.286 1.652 -1.192) 3.062 1.258 ( -2.784 1.071 -1.670) 3.418 1.319 ( 2.819 1.734 1.419) 3.601 1.332 ( 2.611 3.469 0.812) 4.417 1.409 ( -2.436 0.973 -0.464) 2.664 1.422 ( 2.510 2.493 -1.583) 3.876 1.458 ( -1.626 -2.564 1.094) 3.227 1.483 ( -0.812 -0.390 0.053) 0.903 1.543 ( 1.609 -1.134 -0.798) 2.124 1.607 ( 0.394 -0.190 1.808) 1.860 1.652 ( 1.725 1.787 -1.449) 2.875 1.759 ( -1.514 3.483 2.060) 4.321 1.773 ( -1.584 -0.219 -1.561) 2.235 1.805 ( -2.507 0.215 0.235) 2.527 1.848 ( -2.008 -3.359 0.450) 3.940 1.901 ( -1.528 1.352 -0.261) 2.057 1.965 ( 6.101 1.130 -0.649) 6.238 2.021 ( 0.931 0.810 1.364) 1.840 2.134 ( 4.797 -0.692 -2.773) 5.583 2.182 ( -1.646 -1.277 -0.422) 2.125 2.215 ( 0.145 0.769 1.086) 1.338 2.310 ( -3.074 -5.718 0.337) 6.501 2.364 ( -0.349 -3.288 0.912) 3.430 2.460 ( -0.103 -1.727 -0.282) 1.753 2.484 ( -1.963 -2.168 -2.275) 3.705 2.523 ( 1.163 -1.047 -0.111) 1.568 2.535 ( -0.328 -3.363 1.374) 3.647 2.559 ( 0.123 -0.998 -0.405) 1.084 2.627 ( -0.638 -0.511 -0.562) 0.992 2.673 ( 1.017 -1.219 0.992) 1.872 2.766 ( 4.474 -3.860 1.440) 6.082 2.803 ( 0.448 1.997 -1.168) 2.357 2.811 ( 0.902 2.213 0.440) 2.430 3.020 ( -0.873 -0.110 1.539) 1.773 3.051 ( 0.522 2.032 -3.005) 3.665 3.150 ( -4.427 6.846 2.807) 8.622 3.208 ( -1.435 5.576 -3.423) 6.698 3.912 ( -0.598 2.045 -1.560) 2.640 3.985 ( 2.515 0.557 0.085) 2.577 4.154 ( -0.408 1.059 0.230) 1.158 4.246 ( 3.946 -1.391 2.064) 4.666 4.640 ( -2.187 1.517 0.580) 2.724 4.645 ( -1.981 1.591 -0.417) 2.575 ======================= Grid point 95 (50/63) ======================= q-point: ( 0.25 0.20 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 3.273 6.861 -1.885) 7.832 0.528 ( 3.767 -0.433 -9.424) 10.158 0.630 ( -4.002 1.843 3.180) 5.434 0.668 ( -3.866 2.347 2.028) 4.957 0.807 ( -3.348 0.156 0.764) 3.438 0.845 ( 1.493 1.271 8.036) 8.272 0.905 ( 0.862 -0.480 -0.015) 0.987 0.984 ( -2.187 1.578 -2.223) 3.495 1.023 ( 1.477 -1.338 1.299) 2.379 1.072 ( -0.464 1.028 -0.944) 1.471 1.125 ( -3.034 -0.081 -2.785) 4.120 1.185 ( -1.955 -0.209 3.256) 3.803 1.190 ( 4.307 -5.208 -1.899) 7.020 1.285 ( -4.570 -1.055 -1.241) 4.851 1.356 ( 2.743 0.555 -0.933) 2.950 1.385 ( -1.845 1.030 -2.746) 3.465 1.414 ( -0.828 0.450 0.991) 1.368 1.477 ( 1.857 -1.558 1.102) 2.663 1.534 ( -0.498 -1.195 1.030) 1.654 1.553 ( 0.654 1.791 2.836) 3.418 1.611 ( -0.615 -0.491 0.635) 1.011 1.649 ( -0.170 0.841 -1.230) 1.500 1.730 ( -0.708 1.798 -1.698) 2.573 1.776 ( -0.865 -1.732 2.029) 2.805 1.789 ( 1.881 2.848 0.092) 3.415 1.819 ( -1.118 1.198 -0.901) 1.870 1.879 ( -0.573 -1.661 0.008) 1.758 2.030 ( -0.547 -1.811 -0.069) 1.893 2.032 ( 2.353 3.718 -2.026) 4.844 2.141 ( 0.260 -1.461 -1.010) 1.795 2.172 ( -0.199 3.333 0.618) 3.396 2.248 ( 1.607 0.722 -0.591) 1.859 2.277 ( 1.294 -5.904 -0.448) 6.060 2.367 ( -0.235 1.166 0.446) 1.270 2.442 ( -0.574 -1.521 -0.930) 1.873 2.460 ( 0.397 -0.786 -0.796) 1.187 2.516 ( -0.836 -0.652 0.166) 1.073 2.534 ( -0.003 -2.013 0.920) 2.213 2.593 ( 1.868 -0.344 -1.155) 2.223 2.614 ( -0.389 -0.050 0.076) 0.399 2.694 ( 0.322 -1.890 -0.189) 1.926 2.798 ( 0.300 2.365 -0.592) 2.456 2.819 ( 1.545 -1.299 -1.066) 2.282 2.847 ( 0.992 1.150 2.725) 3.119 3.004 ( -0.532 1.870 -1.912) 2.727 3.028 ( -0.284 -0.196 0.500) 0.608 3.127 ( -2.162 3.471 1.940) 4.527 3.149 ( -2.411 2.745 -0.240) 3.661 3.901 ( 0.434 2.424 -0.367) 2.489 4.006 ( 0.496 0.824 -0.354) 1.025 4.178 ( 1.785 1.177 1.311) 2.508 4.329 ( 2.428 -2.102 2.238) 3.914 4.585 ( -1.862 1.097 -2.221) 3.099 4.610 ( -3.350 0.567 0.426) 3.425 ======================= Grid point 96 (51/63) ======================= q-point: ( 0.38 0.20 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -1.537 2.011 -1.303) 2.847 0.518 ( -2.591 3.793 -1.483) 4.827 0.614 ( 1.259 -0.163 1.771) 2.179 0.664 ( 3.616 3.698 0.416) 5.189 0.780 ( 0.063 0.310 0.850) 0.907 0.835 ( -2.684 3.635 -2.829) 5.331 0.960 ( -2.102 0.277 -1.022) 2.354 0.987 ( -2.619 1.525 1.765) 3.507 1.002 ( -2.904 1.101 0.852) 3.221 1.035 ( 1.279 -2.546 3.983) 4.897 1.115 ( 1.231 -3.844 1.924) 4.471 1.200 ( 1.824 0.466 -1.757) 2.575 1.220 ( 3.232 -4.758 -2.714) 6.360 1.254 ( 0.576 -2.531 1.331) 2.917 1.334 ( -1.298 -1.843 -1.214) 2.561 1.386 ( 0.962 -2.236 -1.343) 2.779 1.419 ( -0.192 -3.377 2.754) 4.362 1.484 ( -1.975 -2.151 0.753) 3.016 1.509 ( -1.603 -0.316 0.161) 1.642 1.575 ( 0.989 2.598 0.512) 2.827 1.618 ( 0.726 -0.332 -2.214) 2.353 1.644 ( -1.580 1.220 2.870) 3.496 1.703 ( -1.030 1.955 -1.925) 2.930 1.745 ( -1.287 0.391 -2.245) 2.617 1.806 ( -0.248 -1.384 1.555) 2.096 1.862 ( 4.320 5.765 0.152) 7.206 1.887 ( 1.697 -2.600 -0.384) 3.128 1.985 ( -3.098 3.067 -1.459) 4.597 2.035 ( -0.320 -1.799 1.325) 2.257 2.145 ( 0.084 -4.031 -0.194) 4.037 2.181 ( 0.259 3.963 2.230) 4.555 2.275 ( 2.756 3.902 -1.301) 4.951 2.298 ( 1.124 -3.531 -1.880) 4.155 2.359 ( -0.809 2.452 -0.061) 2.582 2.425 ( -0.637 -0.059 0.056) 0.642 2.458 ( 0.218 -1.629 -0.175) 1.653 2.513 ( -0.588 -0.263 -0.119) 0.655 2.540 ( -0.134 -0.181 -0.192) 0.296 2.586 ( 0.983 -0.769 -3.326) 3.553 2.617 ( 0.386 1.157 -0.266) 1.249 2.694 ( -0.204 -1.399 1.657) 2.179 2.796 ( -0.787 0.148 -0.303) 0.856 2.815 ( 1.097 1.840 -0.986) 2.358 2.879 ( -0.478 0.622 1.165) 1.405 3.007 ( 1.815 0.417 0.725) 1.999 3.042 ( 1.341 -0.622 0.121) 1.483 3.104 ( -1.689 3.539 0.762) 3.995 3.127 ( -2.304 0.127 1.416) 2.708 3.917 ( 0.856 1.918 1.204) 2.421 4.002 ( -0.138 0.915 -0.858) 1.262 4.228 ( 1.833 0.762 2.114) 2.900 4.357 ( -0.555 -1.756 0.039) 1.842 4.539 ( -0.901 0.388 -1.576) 1.856 4.558 ( -2.033 0.166 -1.095) 2.315 ======================= Grid point 97 (52/63) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -0.583 2.679 0.855) 2.872 0.466 ( 1.560 3.575 -2.446) 4.605 0.684 ( 2.776 0.638 3.314) 4.370 0.710 ( -3.086 1.415 0.293) 3.407 0.784 ( -1.486 1.800 -0.458) 2.379 0.797 ( 1.381 2.042 -2.196) 3.301 0.888 ( -1.667 -0.009 0.352) 1.704 0.897 ( -1.183 -0.054 -0.555) 1.308 1.038 ( 0.839 -0.578 3.508) 3.653 1.106 ( 0.523 -4.417 -2.442) 5.075 1.148 ( 0.424 0.426 2.338) 2.414 1.167 ( -0.764 -0.572 -1.576) 1.842 1.280 ( 2.287 -4.277 4.681) 6.741 1.302 ( 0.489 -3.518 -1.366) 3.806 1.317 ( 2.148 -3.513 -1.300) 4.318 1.361 ( -1.341 -5.254 -1.883) 5.740 1.437 ( 0.706 -4.684 0.429) 4.756 1.449 ( -1.430 -3.446 -1.096) 3.889 1.527 ( 0.551 0.331 4.252) 4.300 1.586 ( -0.639 3.724 0.837) 3.870 1.601 ( -0.691 1.309 -2.472) 2.881 1.642 ( 0.623 2.981 -3.571) 4.693 1.661 ( -0.689 0.847 2.282) 2.529 1.706 ( 0.287 1.073 -2.735) 2.952 1.833 ( -0.868 0.184 3.165) 3.287 1.881 ( -0.695 0.362 -1.337) 1.549 1.920 ( -3.056 -0.247 -0.051) 3.067 1.936 ( 4.663 2.588 -1.628) 5.576 2.071 ( 0.920 -2.045 2.797) 3.585 2.119 ( -0.229 -3.343 -2.052) 3.929 2.230 ( 0.212 4.798 3.597) 6.000 2.274 ( -0.539 1.735 -1.540) 2.381 2.308 ( 1.660 1.735 0.147) 2.406 2.325 ( -2.454 3.638 -0.961) 4.492 2.437 ( 1.051 -0.775 0.327) 1.346 2.458 ( -0.804 -2.460 -0.903) 2.741 2.482 ( -0.537 0.028 0.565) 0.780 2.531 ( 0.105 -2.065 -3.609) 4.159 2.580 ( 0.765 -0.777 0.802) 1.353 2.605 ( -0.241 0.902 -1.441) 1.717 2.723 ( -0.143 -1.604 3.143) 3.531 2.773 ( 0.020 0.057 -1.964) 1.965 2.846 ( 1.900 2.168 0.753) 2.979 2.860 ( -1.686 1.317 -0.568) 2.213 3.046 ( -0.311 -1.797 1.563) 2.402 3.067 ( 1.442 -1.913 -0.616) 2.473 3.091 ( -2.459 2.744 1.082) 3.840 3.107 ( 2.272 4.494 -0.392) 5.051 3.949 ( 0.706 1.274 1.890) 2.386 3.984 ( -0.108 0.829 -1.812) 1.996 4.281 ( 1.312 -0.201 2.833) 3.129 4.324 ( -1.781 -0.911 -1.743) 2.653 4.523 ( 0.099 0.200 -0.543) 0.587 4.526 ( -0.489 0.224 -0.789) 0.954 ======================= Grid point 98 (53/63) ======================= q-point: (-0.38 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -1.130 0.317 -0.058) 1.175 0.542 ( 8.675 4.900 -1.490) 10.075 0.629 ( -4.487 0.840 -0.340) 4.578 0.667 ( -6.817 3.764 -0.452) 7.800 0.755 ( 0.633 1.060 3.298) 3.522 0.807 ( 1.586 2.520 -0.221) 2.985 0.929 ( 4.466 -0.209 1.172) 4.622 0.976 ( 3.809 -0.967 2.696) 4.765 1.040 ( -2.215 1.222 -2.077) 3.273 1.086 ( 0.571 -2.282 0.366) 2.381 1.147 ( -0.064 0.670 0.276) 0.727 1.162 ( -1.171 -2.332 -0.600) 2.677 1.221 ( -2.514 -3.238 -3.810) 5.597 1.289 ( -1.576 -4.376 -2.392) 5.230 1.345 ( -0.206 -4.725 0.457) 4.751 1.385 ( 3.306 -1.499 -1.946) 4.119 1.436 ( 0.824 -6.134 1.534) 6.377 1.469 ( 1.152 -2.570 0.393) 2.843 1.545 ( 0.230 0.567 -2.077) 2.165 1.559 ( -1.804 -0.164 3.827) 4.234 1.601 ( -0.748 0.257 -2.534) 2.655 1.637 ( 2.333 4.826 2.223) 5.803 1.702 ( 2.103 0.951 -0.264) 2.324 1.706 ( 2.054 0.951 0.553) 2.330 1.825 ( -4.069 6.081 1.711) 7.514 1.844 ( -0.913 -2.347 0.201) 2.527 1.881 ( -1.862 -3.688 -0.586) 4.173 1.993 ( 3.902 2.574 -1.506) 4.912 2.070 ( -0.087 -4.172 -1.082) 4.311 2.146 ( 1.889 -2.853 -0.986) 3.561 2.209 ( -3.771 5.618 -0.368) 6.776 2.253 ( -2.098 1.999 1.138) 3.114 2.287 ( -0.766 0.393 -0.316) 0.917 2.342 ( 0.644 3.048 1.574) 3.490 2.419 ( -0.606 -0.400 0.044) 0.728 2.467 ( 0.030 -2.849 -0.612) 2.914 2.501 ( 1.057 0.241 2.084) 2.349 2.506 ( 0.209 -1.758 0.478) 1.834 2.572 ( -0.952 0.777 -0.935) 1.544 2.614 ( 1.316 -0.438 -0.332) 1.426 2.729 ( -1.872 -0.155 -1.019) 2.137 2.772 ( 1.283 -2.796 1.047) 3.250 2.819 ( -1.521 2.019 -0.601) 2.598 2.885 ( 1.418 1.280 0.338) 1.940 3.022 ( -2.786 -2.337 -0.609) 3.687 3.042 ( -1.387 -0.025 0.062) 1.389 3.112 ( 2.061 4.144 0.063) 4.629 3.161 ( 4.485 3.934 -1.801) 6.232 3.948 ( -1.019 0.867 -1.630) 2.109 3.986 ( 1.185 1.271 0.448) 1.795 4.264 ( -2.485 0.011 -1.657) 2.987 4.340 ( 1.816 -1.201 2.161) 3.068 4.520 ( 0.258 0.412 0.420) 0.642 4.535 ( 1.160 0.191 0.759) 1.399 ======================= Grid point 99 (54/63) ======================= q-point: (-0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -5.770 1.575 5.272) 7.973 0.485 ( -8.111 8.691 -2.578) 12.165 0.654 ( 5.146 1.093 -0.974) 5.350 0.714 ( 8.081 3.883 -0.005) 8.965 0.801 ( 1.329 1.321 0.681) 1.994 0.835 ( -0.475 6.096 4.840) 7.798 0.938 ( -2.168 0.386 -0.391) 2.237 1.008 ( -0.994 -0.085 -3.785) 3.914 1.045 ( 1.119 -0.264 -0.284) 1.184 1.068 ( 1.626 1.647 0.090) 2.316 1.112 ( -1.594 -3.913 -2.300) 4.811 1.168 ( -1.095 -6.499 -0.882) 6.650 1.211 ( 4.914 -0.253 0.776) 4.981 1.277 ( 2.923 -2.733 -0.223) 4.008 1.334 ( -1.801 -2.574 1.498) 3.481 1.380 ( 1.268 1.675 -2.831) 3.525 1.449 ( 0.897 -4.663 -1.481) 4.974 1.491 ( -1.758 -0.836 -0.114) 1.950 1.529 ( 1.232 -1.571 0.537) 2.067 1.569 ( -1.226 0.853 0.399) 1.546 1.604 ( 0.475 -1.096 1.581) 1.982 1.676 ( 0.428 0.695 -0.982) 1.277 1.694 ( -0.329 3.365 -0.395) 3.404 1.770 ( 2.721 0.275 1.466) 3.103 1.792 ( -0.730 5.235 0.650) 5.325 1.826 ( -1.657 0.141 -1.105) 1.997 1.869 ( 0.876 -5.161 1.444) 5.430 2.020 ( -0.387 4.942 -1.591) 5.206 2.043 ( -0.150 -3.768 -1.771) 4.166 2.119 ( -2.809 -3.538 1.643) 4.807 2.181 ( -0.432 2.864 -0.401) 2.924 2.228 ( -1.421 -0.285 0.910) 1.711 2.272 ( -0.902 -1.430 0.296) 1.716 2.362 ( 0.093 1.669 0.856) 1.878 2.435 ( 0.562 0.166 1.834) 1.926 2.447 ( -0.896 -0.586 -1.114) 1.545 2.521 ( 0.439 -2.493 1.028) 2.732 2.546 ( 0.356 -1.113 -0.116) 1.174 2.557 ( 0.222 1.234 1.498) 1.954 2.619 ( 0.425 -0.775 -0.827) 1.210 2.676 ( -3.193 -1.895 0.698) 3.778 2.795 ( -0.919 -0.559 0.612) 1.237 2.801 ( -0.222 0.660 0.269) 0.747 2.897 ( 0.684 -0.388 -1.919) 2.074 2.982 ( -1.177 -0.190 0.484) 1.287 3.028 ( -0.315 -0.348 0.264) 0.539 3.145 ( 2.380 5.257 -0.656) 5.808 3.200 ( 4.508 4.809 -4.433) 7.944 3.911 ( -1.083 1.707 -1.440) 2.482 4.004 ( 0.558 1.316 -0.148) 1.437 4.206 ( -2.230 0.875 -1.609) 2.886 4.367 ( 0.064 -2.110 -1.617) 2.660 4.545 ( 1.260 1.115 1.782) 2.451 4.587 ( 3.080 0.078 2.825) 4.180 ======================= Grid point 100 (55/63) ======================= q-point: (-0.12 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( -6.693 4.988 5.920) 10.233 0.429 ( -0.730 7.418 8.226) 11.101 0.706 ( 1.394 1.863 -1.356) 2.693 0.745 ( 1.453 2.419 -5.851) 6.496 0.869 ( 3.735 5.588 5.367) 8.602 0.876 ( -1.576 0.221 -3.477) 3.824 0.895 ( 0.667 1.633 -3.229) 3.680 0.962 ( -0.848 1.521 1.379) 2.221 1.026 ( -0.304 0.112 -1.228) 1.270 1.074 ( 0.674 -3.297 -2.002) 3.916 1.130 ( 1.969 -0.605 2.162) 2.986 1.161 ( 1.109 -3.675 0.444) 3.864 1.268 ( 4.158 -0.246 -2.356) 4.785 1.309 ( -2.022 -1.108 0.108) 2.309 1.360 ( 1.452 0.025 1.750) 2.274 1.390 ( 1.738 0.443 -1.178) 2.146 1.444 ( 0.878 -0.390 -1.773) 2.016 1.470 ( 1.163 0.718 0.163) 1.377 1.517 ( -2.597 -0.135 -2.340) 3.498 1.535 ( -1.676 -0.494 -0.538) 1.828 1.596 ( -2.246 -0.054 2.280) 3.201 1.664 ( 0.206 0.008 -2.056) 2.067 1.722 ( 0.942 2.009 2.760) 3.542 1.786 ( 0.744 2.640 -0.285) 2.757 1.802 ( 1.027 0.348 0.495) 1.192 1.842 ( 2.413 0.855 0.816) 2.688 1.902 ( 1.141 -2.794 0.345) 3.038 1.954 ( -4.388 3.883 -0.399) 5.873 2.043 ( 0.623 -2.291 -1.056) 2.598 2.077 ( -5.399 -1.718 2.933) 6.380 2.185 ( 1.296 0.210 -0.156) 1.322 2.232 ( -0.047 1.455 -0.031) 1.456 2.289 ( 2.332 -7.272 2.037) 7.904 2.365 ( -0.558 -1.105 0.455) 1.319 2.424 ( -0.497 -1.571 0.983) 1.919 2.474 ( 1.959 -0.573 1.093) 2.316 2.535 ( -0.797 -1.355 0.039) 1.573 2.546 ( 2.161 -1.369 -0.662) 2.643 2.555 ( -1.963 -3.086 -0.090) 3.659 2.616 ( -0.434 -0.673 0.307) 0.858 2.653 ( -2.559 -2.630 3.255) 4.905 2.769 ( -3.447 -0.774 0.636) 3.589 2.790 ( -0.450 2.557 -0.230) 2.606 2.867 ( 0.307 -1.199 -4.301) 4.475 2.992 ( -0.231 1.088 2.411) 2.655 3.039 ( 0.897 0.245 0.358) 0.997 3.176 ( 1.601 6.091 0.069) 6.299 3.225 ( 5.569 7.278 -5.538) 10.708 3.893 ( -0.050 2.269 0.417) 2.307 3.996 ( -0.764 1.154 -1.122) 1.782 4.165 ( -0.613 1.007 -0.993) 1.541 4.301 ( -3.521 -1.466 -4.102) 5.601 4.590 ( 0.883 2.034 2.809) 3.578 4.673 ( 3.755 -0.080 0.085) 3.757 ======================= Grid point 101 (56/63) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -0.319 5.230 2.054) 5.628 0.577 ( -2.896 -1.815 -5.474) 6.453 0.663 ( -1.396 4.714 1.906) 5.273 0.736 ( 1.149 1.965 -5.141) 5.622 0.775 ( 0.935 -3.965 0.260) 4.082 0.792 ( -1.905 -2.337 -1.305) 3.286 0.974 ( 2.057 1.517 1.656) 3.045 1.017 ( -1.518 1.123 -2.224) 2.918 1.033 ( 2.221 -1.599 1.604) 3.172 1.072 ( -4.165 -1.948 -1.668) 4.891 1.178 ( -0.031 0.814 2.371) 2.507 1.200 ( 0.839 -0.033 0.143) 0.852 1.340 ( 0.892 -0.547 -0.365) 1.108 1.360 ( 0.595 -0.718 -0.722) 1.180 1.371 ( -1.074 4.936 5.788) 7.683 1.410 ( -1.024 -0.368 0.759) 1.327 1.441 ( 3.558 3.314 0.962) 4.956 1.484 ( -0.921 6.941 -1.654) 7.194 1.546 ( -0.842 2.102 0.313) 2.286 1.555 ( 0.573 1.267 -0.333) 1.430 1.591 ( -0.524 -4.090 4.382) 6.017 1.628 ( -1.117 -3.092 0.596) 3.341 1.774 ( 1.300 -2.388 0.675) 2.801 1.777 ( -1.442 -1.731 0.213) 2.263 1.788 ( 1.086 -1.559 1.064) 2.178 1.812 ( -1.144 -0.962 -0.768) 1.680 1.923 ( -3.840 4.419 3.525) 6.834 1.981 ( 3.215 2.985 -2.428) 5.014 2.080 ( -0.482 2.099 2.309) 3.157 2.103 ( -0.095 -1.215 1.410) 1.864 2.118 ( 0.921 -0.379 -0.820) 1.290 2.161 ( -0.231 -5.060 -2.654) 5.719 2.245 ( -0.423 -0.451 0.919) 1.108 2.274 ( -0.417 -2.236 -1.706) 2.844 2.422 ( 0.277 -0.050 0.585) 0.649 2.450 ( 0.284 -1.938 -1.725) 2.610 2.480 ( 0.069 -0.688 0.117) 0.701 2.485 ( -0.043 -1.615 -0.735) 1.775 2.576 ( 2.539 -0.842 2.290) 3.521 2.590 ( -0.510 -1.746 1.122) 2.137 2.650 ( -1.273 0.975 0.901) 1.839 2.668 ( -1.570 -0.817 -0.946) 2.007 2.854 ( -0.169 2.215 0.792) 2.358 2.864 ( -0.068 1.386 -0.292) 1.418 3.029 ( -1.232 0.943 2.357) 2.822 3.055 ( 0.811 -1.105 -0.053) 1.371 3.314 ( -0.336 3.970 0.386) 4.003 3.343 ( 1.339 1.464 -2.546) 3.228 3.950 ( 0.602 1.135 0.506) 1.381 3.968 ( -0.202 -0.361 -1.457) 1.515 4.180 ( 0.010 0.735 -0.291) 0.791 4.197 ( -0.642 -0.673 -2.206) 2.394 4.677 ( -0.405 1.671 2.504) 3.038 4.698 ( -0.172 -0.235 0.371) 0.472 ======================= Grid point 102 (57/63) ======================= q-point: ( 0.12 0.40 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 3.194 3.770 -0.440) 4.961 0.603 ( 5.292 -2.083 6.306) 8.492 0.680 ( -1.400 3.147 2.173) 4.072 0.709 ( 1.246 4.599 -1.332) 4.948 0.738 ( -3.013 -1.350 1.045) 3.463 0.820 ( 1.638 -4.372 0.583) 4.705 0.896 ( -5.626 1.712 0.069) 5.881 0.961 ( -5.337 -4.040 -1.498) 6.859 1.046 ( 1.454 2.647 1.853) 3.543 1.083 ( -0.296 -0.409 2.327) 2.381 1.177 ( -2.600 2.405 -0.628) 3.597 1.229 ( 1.045 0.038 -0.166) 1.059 1.268 ( -4.582 -0.104 -2.245) 5.104 1.306 ( -4.880 -5.014 -0.141) 6.998 1.374 ( -2.380 0.486 -1.193) 2.706 1.389 ( -2.356 -1.315 -0.288) 2.713 1.459 ( 1.361 6.663 -1.440) 6.951 1.510 ( -0.963 3.721 -1.746) 4.221 1.540 ( 1.923 3.405 1.806) 4.307 1.552 ( 0.077 1.367 1.588) 2.096 1.621 ( -0.441 -4.010 0.218) 4.040 1.630 ( 0.577 -1.247 1.038) 1.722 1.756 ( -0.241 -0.214 -0.629) 0.706 1.768 ( -0.998 -1.401 -0.284) 1.743 1.803 ( -0.892 1.224 0.672) 1.658 1.843 ( 3.557 -1.988 0.394) 4.094 1.920 ( -0.358 3.075 2.716) 4.118 2.001 ( 0.962 2.918 -2.128) 3.737 2.069 ( -0.725 1.110 0.849) 1.574 2.100 ( -0.001 -1.381 -1.403) 1.968 2.157 ( 2.151 -0.860 0.309) 2.337 2.169 ( 2.036 -4.253 -0.817) 4.785 2.257 ( 0.581 0.365 0.923) 1.150 2.281 ( 2.855 -2.711 1.442) 4.193 2.430 ( 0.344 -0.457 -1.289) 1.411 2.446 ( 0.709 -1.201 0.884) 1.651 2.479 ( -0.674 -1.329 -0.007) 1.490 2.482 ( 0.649 -1.199 -0.002) 1.364 2.569 ( -0.277 1.218 -2.126) 2.466 2.613 ( 0.638 -1.802 -1.708) 2.563 2.672 ( 1.626 0.561 1.255) 2.129 2.688 ( 2.671 -1.732 2.992) 4.369 2.864 ( 0.413 1.966 0.197) 2.019 2.867 ( 0.762 1.891 0.087) 2.041 3.025 ( -1.914 0.776 1.752) 2.708 3.055 ( 0.147 -1.312 -1.415) 1.935 3.271 ( -5.397 3.571 0.926) 6.537 3.292 ( -3.866 1.658 -2.006) 4.660 3.955 ( 0.561 1.663 -0.764) 1.915 3.983 ( 1.754 -0.762 0.136) 1.917 4.182 ( 0.804 1.374 0.398) 1.641 4.213 ( 2.347 -1.480 1.204) 3.025 4.669 ( -2.672 0.870 0.205) 2.818 4.672 ( -2.624 0.632 0.179) 2.704 ======================= Grid point 103 (58/63) ======================= q-point: ( 0.25 0.40 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 0.798 5.853 -5.217) 7.881 0.634 ( 1.079 6.421 3.251) 7.278 0.664 ( -3.921 0.517 0.351) 3.971 0.721 ( -2.923 1.290 4.748) 5.723 0.792 ( -2.822 -1.317 0.535) 3.160 0.811 ( 2.991 -4.881 6.453) 8.626 0.897 ( 0.814 0.447 2.892) 3.038 0.927 ( 2.773 -2.400 1.854) 4.109 1.069 ( -2.394 0.305 -1.043) 2.629 1.072 ( -1.281 2.326 1.103) 2.876 1.098 ( -3.113 -0.312 -1.134) 3.328 1.172 ( -2.938 1.596 -3.260) 4.670 1.188 ( -3.811 -0.930 -0.503) 3.955 1.223 ( -3.682 -4.515 -1.399) 5.991 1.347 ( -0.564 -1.890 -1.004) 2.213 1.351 ( -2.034 -2.468 0.446) 3.229 1.454 ( -2.174 4.329 -1.187) 4.987 1.472 ( 1.424 3.177 -2.118) 4.076 1.533 ( -1.234 -0.846 -0.142) 1.503 1.579 ( -2.255 -3.448 0.412) 4.141 1.624 ( 0.077 1.290 2.161) 2.518 1.635 ( 0.288 -1.150 -0.518) 1.294 1.737 ( 0.321 2.164 -0.886) 2.360 1.778 ( 1.916 0.742 -1.945) 2.829 1.811 ( 1.484 2.577 0.217) 2.982 1.899 ( 2.318 0.756 0.674) 2.530 1.936 ( 0.068 -1.600 -0.476) 1.670 1.984 ( 0.108 6.938 -0.239) 6.943 2.049 ( -1.507 -5.301 -1.604) 5.740 2.104 ( 0.711 0.305 0.453) 0.897 2.174 ( 0.637 -2.227 -1.061) 2.548 2.190 ( 0.731 -1.601 1.274) 2.173 2.309 ( 3.757 3.215 1.787) 5.258 2.361 ( 2.629 -1.265 1.883) 3.472 2.431 ( 0.058 -0.001 0.190) 0.199 2.458 ( -1.038 -1.455 -0.898) 2.000 2.471 ( 1.592 -0.052 0.559) 1.688 2.504 ( 1.633 -2.280 -0.161) 2.809 2.559 ( 1.566 0.695 -0.963) 1.965 2.603 ( 0.852 -1.790 -1.833) 2.700 2.698 ( 0.857 2.241 -0.726) 2.507 2.756 ( 2.200 -2.891 0.600) 3.682 2.870 ( 0.588 2.705 -0.425) 2.801 2.889 ( 1.131 1.133 0.850) 1.812 3.005 ( -1.865 0.156 0.039) 1.872 3.030 ( -0.693 -1.274 -1.788) 2.302 3.193 ( -5.742 2.480 3.344) 7.092 3.207 ( -4.821 1.380 1.023) 5.118 3.959 ( 0.536 2.545 -0.409) 2.633 4.002 ( 0.607 -1.236 -0.185) 1.389 4.217 ( 1.861 2.284 1.336) 3.235 4.273 ( 2.201 -2.730 1.877) 3.977 4.609 ( -3.048 0.900 -1.470) 3.502 4.618 ( -3.556 0.062 -0.533) 3.596 ======================= Grid point 104 (59/63) ======================= q-point: ( 0.38 0.40 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -1.034 4.656 -2.398) 5.338 0.603 ( -2.274 -0.566 -0.044) 2.344 0.657 ( -3.593 5.817 3.122) 7.516 0.735 ( -1.375 0.644 3.261) 3.597 0.792 ( 1.122 1.584 2.024) 2.804 0.870 ( 0.835 -3.041 -1.486) 3.486 0.931 ( 0.207 -0.742 1.688) 1.855 0.980 ( -0.793 -0.732 -2.397) 2.628 1.010 ( -4.002 1.520 -0.798) 4.355 1.044 ( -1.701 2.309 -0.141) 2.871 1.079 ( -1.762 -0.663 0.723) 2.017 1.108 ( 2.760 -4.111 1.361) 5.136 1.166 ( 0.535 -3.895 0.886) 4.030 1.178 ( -2.004 -2.211 1.770) 3.469 1.304 ( -0.679 0.354 -3.268) 3.357 1.336 ( -0.948 -3.077 -0.141) 3.222 1.396 ( -2.538 2.096 -1.930) 3.815 1.447 ( -2.471 -1.740 -2.028) 3.640 1.515 ( -1.313 0.852 1.876) 2.444 1.561 ( 0.072 -2.984 1.151) 3.199 1.642 ( 0.086 -0.194 0.691) 0.723 1.649 ( 0.877 -1.018 1.063) 1.713 1.741 ( 1.265 5.478 -1.144) 5.737 1.778 ( 0.897 3.154 -2.219) 3.959 1.839 ( 1.809 0.994 -0.727) 2.188 1.897 ( -1.215 3.279 -1.936) 3.998 1.930 ( 0.655 -5.330 -0.818) 5.432 1.988 ( -1.695 -2.253 -2.537) 3.793 2.036 ( 2.845 5.222 2.331) 6.387 2.127 ( 0.131 3.082 1.175) 3.301 2.185 ( 1.826 -3.444 0.492) 3.929 2.216 ( 0.102 -3.355 1.998) 3.907 2.362 ( -0.280 1.817 1.201) 2.196 2.398 ( 0.602 1.132 -0.099) 1.286 2.420 ( -0.844 -0.583 -0.455) 1.122 2.444 ( 0.649 0.616 -0.440) 0.997 2.496 ( 0.827 -0.106 -0.686) 1.080 2.528 ( 1.573 -1.213 -0.037) 1.987 2.566 ( 0.382 0.638 -2.232) 2.353 2.621 ( 1.486 -3.742 1.849) 4.430 2.684 ( -0.086 3.979 -2.091) 4.496 2.767 ( 0.604 -2.881 -2.336) 3.758 2.878 ( 0.857 3.315 -0.047) 3.424 2.917 ( 0.243 1.470 1.149) 1.882 2.971 ( -0.498 -1.579 -1.140) 2.011 3.007 ( -0.778 -2.748 -0.440) 2.890 3.168 ( -3.022 2.144 4.737) 6.014 3.173 ( -2.291 1.847 3.484) 4.560 3.965 ( 0.439 2.174 0.131) 2.222 4.002 ( -0.037 -0.993 -0.579) 1.150 4.258 ( 1.183 1.971 1.329) 2.655 4.309 ( 0.294 -2.449 0.571) 2.531 4.551 ( -1.764 0.589 -1.228) 2.228 4.560 ( -2.109 -0.112 -1.085) 2.374 ======================= Grid point 105 (60/63) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -1.626 4.797 2.381) 5.597 0.562 ( 0.299 3.461 -1.305) 3.711 0.684 ( 1.420 -0.468 3.383) 3.699 0.714 ( -2.742 -1.492 0.391) 3.146 0.832 ( 1.378 3.159 1.574) 3.788 0.852 ( -2.365 3.627 -1.803) 4.691 0.901 ( 2.314 -0.315 -1.284) 2.665 0.927 ( -3.576 0.344 -3.270) 4.859 0.970 ( 0.319 -4.079 1.403) 4.325 1.003 ( 0.807 -3.047 -0.892) 3.276 1.120 ( -0.363 -1.111 3.210) 3.416 1.157 ( -1.958 -3.961 5.309) 6.907 1.187 ( 1.003 0.221 -0.663) 1.223 1.210 ( 2.684 -3.268 0.529) 4.262 1.264 ( -0.648 -0.356 -1.665) 1.822 1.291 ( -1.921 -2.412 -2.978) 4.287 1.365 ( 1.497 -1.151 -0.684) 2.008 1.381 ( -0.673 -2.238 -2.512) 3.430 1.538 ( -0.473 1.254 3.716) 3.950 1.575 ( -0.383 -1.655 0.352) 1.735 1.652 ( 0.237 -0.574 1.048) 1.218 1.662 ( -0.541 -1.457 0.082) 1.557 1.747 ( -0.223 6.490 -0.399) 6.507 1.767 ( 1.399 5.023 -2.356) 5.721 1.844 ( -1.017 1.547 0.480) 1.912 1.868 ( 0.831 0.313 -2.236) 2.406 1.931 ( 0.427 -3.529 -0.209) 3.560 1.941 ( -0.849 -4.049 -1.481) 4.394 2.082 ( -3.893 5.043 3.716) 7.375 2.140 ( 4.141 5.581 -2.331) 7.330 2.213 ( -2.821 -5.045 3.104) 6.561 2.246 ( 2.939 -2.794 -0.735) 4.121 2.367 ( -0.817 0.603 2.422) 2.627 2.389 ( -0.658 -1.822 0.708) 2.062 2.404 ( 0.061 1.098 -0.842) 1.385 2.426 ( -1.423 0.054 -2.226) 2.642 2.505 ( 1.444 1.423 -0.480) 2.083 2.518 ( -0.371 0.672 -1.922) 2.070 2.588 ( 1.265 1.720 2.293) 3.133 2.628 ( -1.434 0.268 -1.229) 1.908 2.683 ( 0.202 -0.531 1.641) 1.737 2.738 ( -0.282 -3.224 -3.408) 4.700 2.896 ( -0.199 3.085 0.701) 3.169 2.906 ( -0.244 3.243 -0.183) 3.257 2.977 ( -0.698 -3.828 0.756) 3.964 2.990 ( 0.296 -4.079 -0.592) 4.132 3.185 ( -0.262 3.293 2.874) 4.379 3.197 ( 1.282 2.298 1.623) 3.091 3.976 ( 0.415 1.057 0.528) 1.252 3.992 ( 0.062 -0.259 -1.077) 1.110 4.284 ( 0.217 0.507 1.379) 1.485 4.301 ( -0.730 -0.985 -0.467) 1.312 4.528 ( -0.193 0.241 -0.299) 0.430 4.530 ( -0.484 0.093 -0.454) 0.670 ======================= Grid point 106 (61/63) ======================= q-point: (-0.38 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -1.912 4.764 1.143) 5.259 0.591 ( 0.043 -2.808 1.268) 3.082 0.694 ( 5.257 6.061 -0.194) 8.025 0.765 ( -0.113 1.091 0.021) 1.097 0.789 ( -3.672 4.116 3.689) 6.636 0.855 ( 1.926 0.692 -2.315) 3.090 0.917 ( 2.543 -0.274 1.895) 3.183 0.960 ( 2.140 0.704 3.067) 3.806 0.991 ( 1.195 -5.526 -2.674) 6.254 1.031 ( 4.257 -3.095 0.809) 5.325 1.125 ( -2.309 -0.508 -1.013) 2.572 1.139 ( -1.309 -0.214 -0.099) 1.330 1.173 ( -2.147 -0.717 2.364) 3.273 1.198 ( -1.733 -3.478 -3.420) 5.177 1.262 ( 2.288 -1.068 0.277) 2.540 1.300 ( 1.954 -4.048 2.695) 5.241 1.390 ( 3.466 0.523 -1.308) 3.741 1.417 ( 3.297 -1.922 0.616) 3.866 1.554 ( -0.695 0.030 -1.336) 1.506 1.556 ( -1.336 -0.059 2.078) 2.471 1.633 ( -2.238 1.406 0.297) 2.659 1.667 ( -0.459 -2.121 0.087) 2.172 1.722 ( -1.506 2.676 0.072) 3.071 1.763 ( -0.976 1.963 -0.270) 2.209 1.839 ( 0.913 2.879 -1.321) 3.297 1.870 ( 0.688 2.424 1.033) 2.724 1.926 ( 0.042 -5.239 -0.539) 5.267 1.947 ( 0.113 0.744 2.095) 2.226 2.032 ( -4.206 2.199 1.734) 5.053 2.166 ( -5.126 -5.877 1.375) 7.919 2.173 ( 2.328 4.523 -2.745) 5.780 2.259 ( 0.165 -2.583 -1.640) 3.064 2.376 ( -2.272 4.402 2.360) 5.487 2.388 ( 0.539 -0.149 -1.363) 1.474 2.402 ( 0.791 -1.849 1.033) 2.261 2.422 ( 0.059 0.168 2.000) 2.008 2.496 ( -0.071 1.351 -0.996) 1.680 2.527 ( 1.327 0.600 -0.213) 1.472 2.576 ( -1.707 1.103 -2.512) 3.231 2.628 ( 0.048 0.676 2.532) 2.621 2.678 ( -2.533 -2.843 -2.989) 4.841 2.707 ( -0.748 -2.753 3.795) 4.748 2.875 ( -1.430 3.042 0.327) 3.378 2.929 ( 0.432 2.063 -0.042) 2.108 2.952 ( -1.271 -2.786 0.861) 3.181 3.001 ( 0.379 -2.977 0.120) 3.004 3.214 ( 2.245 3.619 -0.621) 4.304 3.238 ( 3.665 1.707 -2.059) 4.538 3.974 ( -0.389 1.299 -0.669) 1.512 3.996 ( 0.905 -0.469 -0.101) 1.024 4.275 ( -1.384 1.067 -0.309) 1.775 4.307 ( 0.478 -1.661 0.816) 1.911 4.531 ( 0.640 0.519 0.724) 1.097 4.538 ( 0.971 -0.049 0.892) 1.320 ======================= Grid point 107 (62/63) ======================= q-point: (-0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 1.088 8.125 3.429) 8.886 0.650 ( 4.755 -2.731 1.182) 5.609 0.697 ( -4.326 9.050 -2.077) 10.243 0.784 ( 3.176 1.044 -1.486) 3.659 0.796 ( 2.626 0.699 0.259) 2.729 0.887 ( 1.209 -4.006 -1.313) 4.386 0.938 ( -1.782 -0.367 -0.584) 1.911 0.978 ( -0.285 -3.653 -2.954) 4.706 1.028 ( 1.456 2.363 4.509) 5.295 1.048 ( 0.878 0.453 -0.289) 1.029 1.108 ( 0.582 0.342 -1.819) 1.940 1.136 ( 1.060 2.852 0.688) 3.120 1.178 ( 3.572 -3.880 0.835) 5.340 1.207 ( 2.836 -3.346 0.981) 4.494 1.309 ( 1.348 1.030 2.367) 2.912 1.354 ( 1.961 -3.309 0.368) 3.864 1.427 ( 0.419 1.948 0.678) 2.105 1.456 ( 1.695 0.146 0.289) 1.726 1.531 ( -0.579 -0.208 -0.501) 0.793 1.567 ( -0.466 -2.071 1.149) 2.414 1.606 ( -1.572 1.979 1.711) 3.052 1.652 ( -0.766 -2.150 0.239) 2.295 1.709 ( -1.241 -0.437 1.858) 2.277 1.739 ( -1.851 -1.683 1.135) 2.747 1.834 ( 0.990 3.020 -2.295) 3.920 1.900 ( -1.160 2.622 0.597) 2.929 1.922 ( 0.571 -2.965 0.641) 3.087 1.955 ( -2.223 7.534 3.237) 8.496 2.019 ( 0.043 -4.740 1.519) 4.977 2.106 ( -2.004 -3.059 0.482) 3.689 2.171 ( 0.076 1.597 -1.026) 1.900 2.225 ( -1.508 -1.564 -1.963) 2.928 2.331 ( -4.149 4.854 0.042) 6.386 2.385 ( -2.125 0.404 -0.883) 2.336 2.421 ( -0.120 -0.692 1.446) 1.607 2.439 ( 1.689 -2.438 0.916) 3.104 2.480 ( -1.179 0.999 -0.799) 1.740 2.528 ( -0.070 -2.957 -2.363) 3.786 2.547 ( -0.354 1.112 0.234) 1.190 2.596 ( -2.568 -3.079 -1.451) 4.264 2.658 ( -1.068 3.020 3.322) 4.615 2.734 ( -1.212 -3.431 2.972) 4.698 2.860 ( -0.990 2.654 0.586) 2.893 2.902 ( -1.688 -0.669 -0.367) 1.853 2.977 ( 1.003 0.802 1.829) 2.235 3.009 ( 0.190 -1.478 0.949) 1.767 3.246 ( 3.710 3.269 -2.319) 5.462 3.270 ( 4.823 1.167 -4.310) 6.573 3.960 ( -0.487 2.437 -0.484) 2.532 4.004 ( 0.250 -1.275 -0.400) 1.359 4.243 ( -1.610 2.427 -1.222) 3.158 4.306 ( -0.675 -3.148 -1.440) 3.526 4.571 ( 2.049 1.037 2.278) 3.234 4.586 ( 2.562 -0.307 2.687) 3.725 ======================= Grid point 108 (63/63) ======================= q-point: (-0.12 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -2.772 11.196 -1.119) 11.589 0.610 ( -1.722 7.457 0.890) 7.704 0.717 ( 1.518 -1.381 -1.321) 2.441 0.777 ( -0.249 -3.887 -3.091) 4.972 0.806 ( -2.172 -1.899 -5.276) 6.013 0.847 ( -0.725 -2.936 -4.508) 5.428 0.909 ( 1.931 -0.691 -1.281) 2.418 0.936 ( 3.376 -3.306 1.633) 5.000 1.084 ( -0.105 2.870 0.259) 2.884 1.098 ( 0.139 3.625 -0.611) 3.678 1.150 ( 2.084 1.804 5.233) 5.915 1.175 ( 2.039 2.397 -0.036) 3.147 1.245 ( 5.356 -1.945 1.566) 5.910 1.291 ( 2.665 -3.707 2.026) 4.995 1.352 ( 3.313 1.843 1.492) 4.074 1.388 ( 1.327 -1.113 0.740) 1.883 1.415 ( -2.246 2.433 0.943) 3.443 1.493 ( 2.089 3.576 -0.081) 4.142 1.534 ( -0.376 0.744 0.883) 1.214 1.557 ( -2.520 -5.759 4.519) 7.742 1.590 ( -2.440 2.712 -0.050) 3.649 1.645 ( -1.507 -0.381 1.080) 1.892 1.735 ( 0.824 -2.100 2.705) 3.522 1.743 ( 1.551 -3.516 0.342) 3.859 1.825 ( 0.221 1.214 -1.455) 1.908 1.845 ( -4.069 -0.791 0.223) 4.151 1.934 ( -1.039 2.337 1.682) 3.061 1.972 ( 0.376 3.806 0.542) 3.863 2.041 ( -0.004 -1.680 3.156) 3.575 2.100 ( -0.090 2.963 -0.655) 3.035 2.147 ( -2.034 -3.545 -0.137) 4.090 2.188 ( -0.093 -0.822 -1.539) 1.747 2.270 ( -2.476 1.192 -0.699) 2.836 2.315 ( -3.381 -2.946 -1.036) 4.602 2.428 ( -0.274 1.547 -1.020) 1.873 2.461 ( -0.189 -0.318 0.336) 0.500 2.478 ( 1.527 -2.565 0.490) 3.025 2.487 ( -1.185 -1.632 -1.419) 2.466 2.540 ( 0.056 0.136 0.117) 0.188 2.578 ( -0.594 -2.364 1.450) 2.837 2.665 ( -1.823 2.134 2.060) 3.482 2.717 ( -2.755 -2.642 0.137) 3.820 2.853 ( -0.757 2.438 0.782) 2.670 2.876 ( -0.934 0.462 -0.374) 1.108 3.012 ( -0.000 0.748 2.631) 2.735 3.032 ( 0.959 -0.882 1.228) 1.791 3.287 ( 3.407 3.452 -1.223) 5.002 3.313 ( 5.254 1.226 -3.290) 6.319 3.948 ( -0.471 2.510 -0.047) 2.555 3.993 ( -0.695 -1.335 -0.915) 1.761 4.201 ( -1.158 2.170 -1.651) 2.962 4.255 ( -1.951 -2.531 -3.197) 4.520 4.634 ( 1.667 1.753 2.913) 3.787 4.663 ( 2.584 -0.858 2.159) 3.475 =================== 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 3/10800 10.0 4.967 7.241 6.244 0.000 0.367 0.000 3/10800 20.0 1.587 2.162 1.881 0.000 0.120 0.000 3/10800 30.0 0.959 1.291 1.102 0.000 0.068 0.000 3/10800 40.0 0.704 0.947 0.795 0.000 0.047 0.000 3/10800 50.0 0.564 0.758 0.629 0.000 0.037 0.000 3/10800 60.0 0.473 0.635 0.524 0.000 0.030 0.000 3/10800 70.0 0.408 0.547 0.450 0.000 0.026 0.000 3/10800 80.0 0.359 0.481 0.395 0.000 0.023 0.000 3/10800 90.0 0.321 0.429 0.353 0.000 0.020 0.000 3/10800 100.0 0.290 0.387 0.318 0.000 0.018 0.000 3/10800 110.0 0.265 0.353 0.290 0.000 0.017 0.000 3/10800 120.0 0.244 0.324 0.267 0.000 0.015 0.000 3/10800 130.0 0.225 0.300 0.247 0.000 0.014 0.000 3/10800 140.0 0.210 0.279 0.230 0.000 0.013 0.000 3/10800 150.0 0.196 0.261 0.215 0.000 0.012 0.000 3/10800 160.0 0.184 0.245 0.201 0.000 0.011 0.000 3/10800 170.0 0.174 0.230 0.190 0.000 0.011 0.000 3/10800 180.0 0.164 0.218 0.179 0.000 0.010 0.000 3/10800 190.0 0.156 0.206 0.170 0.000 0.010 0.000 3/10800 200.0 0.148 0.196 0.162 0.000 0.009 0.000 3/10800 210.0 0.141 0.187 0.154 0.000 0.009 0.000 3/10800 220.0 0.135 0.179 0.147 0.000 0.008 0.000 3/10800 230.0 0.129 0.171 0.141 0.000 0.008 0.000 3/10800 240.0 0.124 0.164 0.135 0.000 0.008 0.000 3/10800 250.0 0.119 0.157 0.130 0.000 0.007 0.000 3/10800 260.0 0.114 0.151 0.125 0.000 0.007 0.000 3/10800 270.0 0.110 0.146 0.120 0.000 0.007 0.000 3/10800 280.0 0.106 0.141 0.116 0.000 0.007 0.000 3/10800 290.0 0.103 0.136 0.112 0.000 0.006 0.000 3/10800 300.0 0.099 0.131 0.108 0.000 0.006 0.000 3/10800 310.0 0.096 0.127 0.105 0.000 0.006 0.000 3/10800 320.0 0.093 0.123 0.102 0.000 0.006 0.000 3/10800 330.0 0.090 0.119 0.099 0.000 0.006 0.000 3/10800 340.0 0.088 0.116 0.096 0.000 0.005 0.000 3/10800 350.0 0.085 0.113 0.093 0.000 0.005 0.000 3/10800 360.0 0.083 0.109 0.090 0.000 0.005 0.000 3/10800 370.0 0.081 0.106 0.088 0.000 0.005 0.000 3/10800 380.0 0.079 0.104 0.086 0.000 0.005 0.000 3/10800 390.0 0.077 0.101 0.083 0.000 0.005 0.000 3/10800 400.0 0.075 0.099 0.081 0.000 0.005 0.000 3/10800 410.0 0.073 0.096 0.079 0.000 0.005 0.000 3/10800 420.0 0.071 0.094 0.078 0.000 0.004 0.000 3/10800 430.0 0.069 0.092 0.076 0.000 0.004 0.000 3/10800 440.0 0.068 0.090 0.074 0.000 0.004 0.000 3/10800 450.0 0.066 0.088 0.072 0.000 0.004 0.000 3/10800 460.0 0.065 0.086 0.071 0.000 0.004 0.000 3/10800 470.0 0.064 0.084 0.069 0.000 0.004 0.000 3/10800 480.0 0.062 0.082 0.068 0.000 0.004 0.000 3/10800 490.0 0.061 0.080 0.067 0.000 0.004 0.000 3/10800 500.0 0.060 0.079 0.065 0.000 0.004 0.000 3/10800 510.0 0.059 0.077 0.064 0.000 0.004 0.000 3/10800 520.0 0.057 0.076 0.063 0.000 0.004 0.000 3/10800 530.0 0.056 0.074 0.062 0.000 0.003 0.000 3/10800 540.0 0.055 0.073 0.060 0.000 0.003 0.000 3/10800 550.0 0.054 0.072 0.059 0.000 0.003 0.000 3/10800 560.0 0.053 0.070 0.058 0.000 0.003 0.000 3/10800 570.0 0.052 0.069 0.057 0.000 0.003 0.000 3/10800 580.0 0.052 0.068 0.056 0.000 0.003 0.000 3/10800 590.0 0.051 0.067 0.055 0.000 0.003 0.000 3/10800 600.0 0.050 0.066 0.054 0.000 0.003 0.000 3/10800 610.0 0.049 0.065 0.053 0.000 0.003 0.000 3/10800 620.0 0.048 0.064 0.053 0.000 0.003 0.000 3/10800 630.0 0.047 0.063 0.052 0.000 0.003 0.000 3/10800 640.0 0.047 0.062 0.051 0.000 0.003 0.000 3/10800 650.0 0.046 0.061 0.050 0.000 0.003 0.000 3/10800 660.0 0.045 0.060 0.049 0.000 0.003 0.000 3/10800 670.0 0.045 0.059 0.049 0.000 0.003 0.000 3/10800 680.0 0.044 0.058 0.048 0.000 0.003 0.000 3/10800 690.0 0.043 0.057 0.047 0.000 0.003 0.000 3/10800 700.0 0.043 0.056 0.047 0.000 0.003 0.000 3/10800 710.0 0.042 0.056 0.046 0.000 0.003 0.000 3/10800 720.0 0.042 0.055 0.045 0.000 0.003 0.000 3/10800 730.0 0.041 0.054 0.045 0.000 0.003 0.000 3/10800 740.0 0.040 0.053 0.044 0.000 0.003 0.000 3/10800 750.0 0.040 0.053 0.044 0.000 0.002 0.000 3/10800 760.0 0.039 0.052 0.043 0.000 0.002 0.000 3/10800 770.0 0.039 0.051 0.042 0.000 0.002 0.000 3/10800 780.0 0.038 0.051 0.042 0.000 0.002 0.000 3/10800 790.0 0.038 0.050 0.041 0.000 0.002 0.000 3/10800 800.0 0.037 0.049 0.041 0.000 0.002 0.000 3/10800 810.0 0.037 0.049 0.040 0.000 0.002 0.000 3/10800 820.0 0.036 0.048 0.040 0.000 0.002 0.000 3/10800 830.0 0.036 0.048 0.039 0.000 0.002 0.000 3/10800 840.0 0.036 0.047 0.039 0.000 0.002 0.000 3/10800 850.0 0.035 0.046 0.038 0.000 0.002 0.000 3/10800 860.0 0.035 0.046 0.038 0.000 0.002 0.000 3/10800 870.0 0.034 0.045 0.038 0.000 0.002 0.000 3/10800 880.0 0.034 0.045 0.037 0.000 0.002 0.000 3/10800 890.0 0.034 0.044 0.037 0.000 0.002 0.000 3/10800 900.0 0.033 0.044 0.036 0.000 0.002 0.000 3/10800 910.0 0.033 0.043 0.036 0.000 0.002 0.000 3/10800 920.0 0.033 0.043 0.035 0.000 0.002 0.000 3/10800 930.0 0.032 0.042 0.035 0.000 0.002 0.000 3/10800 940.0 0.032 0.042 0.035 0.000 0.002 0.000 3/10800 950.0 0.032 0.042 0.034 0.000 0.002 0.000 3/10800 960.0 0.031 0.041 0.034 0.000 0.002 0.000 3/10800 970.0 0.031 0.041 0.034 0.000 0.002 0.000 3/10800 980.0 0.031 0.040 0.033 0.000 0.002 0.000 3/10800 990.0 0.030 0.040 0.033 0.000 0.002 0.000 3/10800 1000.0 0.030 0.039 0.033 0.000 0.002 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m855.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|