----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:45:34]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.981603939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.057850829999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469396939999998 Atomic positions (fractional): *1 K 0.67353652773254 0.75000000000000 0.52073956001357 39.098 *2 K 0.48818798468387 0.25000000000000 0.82518080183091 39.098 3 K 0.17353652773254 0.75000000000000 0.97926043998643 39.098 4 K 0.51181201531612 0.75000000000000 0.17481919816909 39.098 5 K 0.82646347226746 0.25000000000000 0.02073956001357 39.098 6 K 0.98818798468388 0.25000000000000 0.67481919816909 39.098 7 K 0.32646347226746 0.25000000000000 0.47926043998643 39.098 8 K 0.01181201531612 0.75000000000000 0.32518080183091 39.098 *9 Cu 0.75559324132452 0.75000000000000 0.80411892930965 63.546 10 Cu 0.74440675867548 0.25000000000000 0.30411892930965 63.546 11 Cu 0.24440675867548 0.25000000000000 0.19588107069035 63.546 12 Cu 0.25559324132452 0.75000000000000 0.69588107069035 63.546 *13 Cl 0.22598470312394 0.25000000000000 0.78549302810966 35.453 14 Cl 0.72598470312394 0.25000000000000 0.71450697189034 35.453 15 Cl 0.27401529687607 0.75000000000000 0.28549302810966 35.453 16 Cl 0.77401529687606 0.75000000000000 0.21450697189034 35.453 *17 Cl 0.56146306457345 0.25000000000000 0.36017107186179 35.453 18 Cl 0.43853693542655 0.75000000000000 0.63982892813821 35.453 *19 Cl 0.86349833228300 0.25000000000000 0.44823263835830 35.453 20 Cl 0.63650166771700 0.75000000000000 0.94823263835830 35.453 21 Cl 0.13650166771700 0.75000000000000 0.55176736164170 35.453 22 Cl 0.06146306457345 0.25000000000000 0.13982892813821 35.453 23 Cl 0.36349833228300 0.25000000000000 0.05176736164170 35.453 24 Cl 0.93853693542655 0.75000000000000 0.86017107186179 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.981603939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.057850829999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469396939999998 Atomic positions (fractional): *1 K 0.67353652773254 0.75000000000000 0.52073956001357 39.098 > 1 *2 K 0.48818798468387 0.25000000000000 0.82518080183091 39.098 > 2 3 K 0.17353652773254 0.75000000000000 0.97926043998643 39.098 > 3 4 K 0.51181201531612 0.75000000000000 0.17481919816909 39.098 > 4 5 K 0.82646347226746 0.25000000000000 0.02073956001357 39.098 > 5 6 K 0.98818798468388 0.25000000000000 0.67481919816909 39.098 > 6 7 K 0.32646347226746 0.25000000000000 0.47926043998643 39.098 > 7 8 K 0.01181201531612 0.75000000000000 0.32518080183091 39.098 > 8 *9 Cu 0.75559324132452 0.75000000000000 0.80411892930965 63.546 > 9 10 Cu 0.74440675867548 0.25000000000000 0.30411892930965 63.546 > 10 11 Cu 0.24440675867548 0.25000000000000 0.19588107069035 63.546 > 11 12 Cu 0.25559324132452 0.75000000000000 0.69588107069035 63.546 > 12 *13 Cl 0.22598470312394 0.25000000000000 0.78549302810966 35.453 > 13 14 Cl 0.72598470312394 0.25000000000000 0.71450697189034 35.453 > 14 15 Cl 0.27401529687607 0.75000000000000 0.28549302810966 35.453 > 15 16 Cl 0.77401529687606 0.75000000000000 0.21450697189034 35.453 > 16 *17 Cl 0.56146306457345 0.25000000000000 0.36017107186179 35.453 > 17 18 Cl 0.43853693542655 0.75000000000000 0.63982892813821 35.453 > 18 *19 Cl 0.86349833228300 0.25000000000000 0.44823263835830 35.453 > 19 20 Cl 0.63650166771700 0.75000000000000 0.94823263835830 35.453 > 20 21 Cl 0.13650166771700 0.75000000000000 0.55176736164170 35.453 > 21 22 Cl 0.06146306457345 0.25000000000000 0.13982892813821 35.453 > 22 23 Cl 0.36349833228300 0.25000000000000 0.05176736164170 35.453 > 23 24 Cl 0.93853693542655 0.75000000000000 0.86017107186179 35.453 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 23.963207879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.173552489999993 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469396939999998 Atomic positions (fractional): *1 K 0.33676826386627 0.25000000000000 0.52073956001357 39.098 > 1 2 K 0.83676826386627 0.25000000000000 0.52073956001357 39.098 > 1 3 K 0.33676826386627 0.58333333333333 0.52073956001357 39.098 > 1 4 K 0.83676826386627 0.58333333333333 0.52073956001357 39.098 > 1 5 K 0.33676826386627 0.91666666666667 0.52073956001357 39.098 > 1 6 K 0.83676826386627 0.91666666666667 0.52073956001357 39.098 > 1 *7 K 0.24409399234194 0.08333333333333 0.82518080183091 39.098 > 2 8 K 0.74409399234194 0.08333333333333 0.82518080183091 39.098 > 2 9 K 0.24409399234194 0.41666666666667 0.82518080183091 39.098 > 2 10 K 0.74409399234194 0.41666666666667 0.82518080183091 39.098 > 2 11 K 0.24409399234194 0.75000000000000 0.82518080183091 39.098 > 2 12 K 0.74409399234194 0.75000000000000 0.82518080183091 39.098 > 2 13 K 0.08676826386627 0.25000000000000 0.97926043998643 39.098 > 3 14 K 0.58676826386627 0.25000000000000 0.97926043998643 39.098 > 3 15 K 0.08676826386627 0.58333333333333 0.97926043998643 39.098 > 3 16 K 0.58676826386627 0.58333333333333 0.97926043998643 39.098 > 3 17 K 0.08676826386627 0.91666666666667 0.97926043998643 39.098 > 3 18 K 0.58676826386627 0.91666666666667 0.97926043998643 39.098 > 3 19 K 0.25590600765806 0.25000000000000 0.17481919816909 39.098 > 4 20 K 0.75590600765806 0.25000000000000 0.17481919816909 39.098 > 4 21 K 0.25590600765806 0.58333333333333 0.17481919816909 39.098 > 4 22 K 0.75590600765806 0.58333333333333 0.17481919816909 39.098 > 4 23 K 0.25590600765806 0.91666666666667 0.17481919816909 39.098 > 4 24 K 0.75590600765806 0.91666666666667 0.17481919816909 39.098 > 4 25 K 0.41323173613373 0.08333333333333 0.02073956001357 39.098 > 5 26 K 0.91323173613373 0.08333333333333 0.02073956001357 39.098 > 5 27 K 0.41323173613373 0.41666666666667 0.02073956001357 39.098 > 5 28 K 0.91323173613373 0.41666666666667 0.02073956001357 39.098 > 5 29 K 0.41323173613373 0.75000000000000 0.02073956001357 39.098 > 5 30 K 0.91323173613373 0.75000000000000 0.02073956001357 39.098 > 5 31 K 0.49409399234194 0.08333333333333 0.67481919816909 39.098 > 6 32 K 0.99409399234194 0.08333333333333 0.67481919816909 39.098 > 6 33 K 0.49409399234194 0.41666666666667 0.67481919816909 39.098 > 6 34 K 0.99409399234194 0.41666666666667 0.67481919816909 39.098 > 6 35 K 0.49409399234194 0.75000000000000 0.67481919816909 39.098 > 6 36 K 0.99409399234194 0.75000000000000 0.67481919816909 39.098 > 6 37 K 0.16323173613373 0.08333333333333 0.47926043998643 39.098 > 7 38 K 0.66323173613373 0.08333333333333 0.47926043998643 39.098 > 7 39 K 0.16323173613373 0.41666666666667 0.47926043998643 39.098 > 7 40 K 0.66323173613373 0.41666666666667 0.47926043998643 39.098 > 7 41 K 0.16323173613373 0.75000000000000 0.47926043998643 39.098 > 7 42 K 0.66323173613373 0.75000000000000 0.47926043998643 39.098 > 7 43 K 0.00590600765806 0.25000000000000 0.32518080183091 39.098 > 8 44 K 0.50590600765806 0.25000000000000 0.32518080183091 39.098 > 8 45 K 0.00590600765806 0.58333333333333 0.32518080183091 39.098 > 8 46 K 0.50590600765806 0.58333333333333 0.32518080183091 39.098 > 8 47 K 0.00590600765806 0.91666666666667 0.32518080183091 39.098 > 8 48 K 0.50590600765806 0.91666666666667 0.32518080183091 39.098 > 8 *49 Cu 0.37779662066226 0.25000000000000 0.80411892930965 63.546 > 9 50 Cu 0.87779662066226 0.25000000000000 0.80411892930965 63.546 > 9 51 Cu 0.37779662066226 0.58333333333333 0.80411892930965 63.546 > 9 52 Cu 0.87779662066226 0.58333333333333 0.80411892930965 63.546 > 9 53 Cu 0.37779662066226 0.91666666666667 0.80411892930965 63.546 > 9 54 Cu 0.87779662066226 0.91666666666667 0.80411892930965 63.546 > 9 55 Cu 0.37220337933774 0.08333333333333 0.30411892930965 63.546 > 10 56 Cu 0.87220337933774 0.08333333333333 0.30411892930965 63.546 > 10 57 Cu 0.37220337933774 0.41666666666667 0.30411892930965 63.546 > 10 58 Cu 0.87220337933774 0.41666666666667 0.30411892930965 63.546 > 10 59 Cu 0.37220337933774 0.75000000000000 0.30411892930965 63.546 > 10 60 Cu 0.87220337933774 0.75000000000000 0.30411892930965 63.546 > 10 61 Cu 0.12220337933774 0.08333333333333 0.19588107069035 63.546 > 11 62 Cu 0.62220337933774 0.08333333333333 0.19588107069035 63.546 > 11 63 Cu 0.12220337933774 0.41666666666667 0.19588107069035 63.546 > 11 64 Cu 0.62220337933774 0.41666666666667 0.19588107069035 63.546 > 11 65 Cu 0.12220337933774 0.75000000000000 0.19588107069035 63.546 > 11 66 Cu 0.62220337933774 0.75000000000000 0.19588107069035 63.546 > 11 67 Cu 0.12779662066226 0.25000000000000 0.69588107069035 63.546 > 12 68 Cu 0.62779662066226 0.25000000000000 0.69588107069035 63.546 > 12 69 Cu 0.12779662066226 0.58333333333333 0.69588107069035 63.546 > 12 70 Cu 0.62779662066226 0.58333333333333 0.69588107069035 63.546 > 12 71 Cu 0.12779662066226 0.91666666666667 0.69588107069035 63.546 > 12 72 Cu 0.62779662066226 0.91666666666667 0.69588107069035 63.546 > 12 *73 Cl 0.11299235156197 0.08333333333333 0.78549302810966 35.453 > 13 74 Cl 0.61299235156197 0.08333333333333 0.78549302810966 35.453 > 13 75 Cl 0.11299235156197 0.41666666666667 0.78549302810966 35.453 > 13 76 Cl 0.61299235156197 0.41666666666667 0.78549302810966 35.453 > 13 77 Cl 0.11299235156197 0.75000000000000 0.78549302810966 35.453 > 13 78 Cl 0.61299235156197 0.75000000000000 0.78549302810966 35.453 > 13 79 Cl 0.36299235156197 0.08333333333333 0.71450697189034 35.453 > 14 80 Cl 0.86299235156197 0.08333333333333 0.71450697189034 35.453 > 14 81 Cl 0.36299235156197 0.41666666666667 0.71450697189034 35.453 > 14 82 Cl 0.86299235156197 0.41666666666667 0.71450697189034 35.453 > 14 83 Cl 0.36299235156197 0.75000000000000 0.71450697189034 35.453 > 14 84 Cl 0.86299235156197 0.75000000000000 0.71450697189034 35.453 > 14 85 Cl 0.13700764843803 0.25000000000000 0.28549302810966 35.453 > 15 86 Cl 0.63700764843803 0.25000000000000 0.28549302810966 35.453 > 15 87 Cl 0.13700764843803 0.58333333333333 0.28549302810966 35.453 > 15 88 Cl 0.63700764843803 0.58333333333333 0.28549302810966 35.453 > 15 89 Cl 0.13700764843803 0.91666666666667 0.28549302810966 35.453 > 15 90 Cl 0.63700764843803 0.91666666666667 0.28549302810966 35.453 > 15 91 Cl 0.38700764843803 0.25000000000000 0.21450697189034 35.453 > 16 92 Cl 0.88700764843803 0.25000000000000 0.21450697189034 35.453 > 16 93 Cl 0.38700764843803 0.58333333333333 0.21450697189034 35.453 > 16 94 Cl 0.88700764843803 0.58333333333333 0.21450697189034 35.453 > 16 95 Cl 0.38700764843803 0.91666666666667 0.21450697189034 35.453 > 16 96 Cl 0.88700764843803 0.91666666666667 0.21450697189034 35.453 > 16 *97 Cl 0.28073153228672 0.08333333333333 0.36017107186179 35.453 > 17 98 Cl 0.78073153228672 0.08333333333333 0.36017107186179 35.453 > 17 99 Cl 0.28073153228672 0.41666666666667 0.36017107186179 35.453 > 17 100 Cl 0.78073153228672 0.41666666666667 0.36017107186179 35.453 > 17 101 Cl 0.28073153228672 0.75000000000000 0.36017107186179 35.453 > 17 102 Cl 0.78073153228672 0.75000000000000 0.36017107186179 35.453 > 17 103 Cl 0.21926846771328 0.25000000000000 0.63982892813821 35.453 > 18 104 Cl 0.71926846771328 0.25000000000000 0.63982892813821 35.453 > 18 105 Cl 0.21926846771328 0.58333333333333 0.63982892813821 35.453 > 18 106 Cl 0.71926846771328 0.58333333333333 0.63982892813821 35.453 > 18 107 Cl 0.21926846771328 0.91666666666667 0.63982892813821 35.453 > 18 108 Cl 0.71926846771328 0.91666666666667 0.63982892813821 35.453 > 18 *109 Cl 0.43174916614150 0.08333333333333 0.44823263835830 35.453 > 19 110 Cl 0.93174916614150 0.08333333333333 0.44823263835830 35.453 > 19 111 Cl 0.43174916614150 0.41666666666667 0.44823263835830 35.453 > 19 112 Cl 0.93174916614150 0.41666666666667 0.44823263835830 35.453 > 19 113 Cl 0.43174916614150 0.75000000000000 0.44823263835830 35.453 > 19 114 Cl 0.93174916614150 0.75000000000000 0.44823263835830 35.453 > 19 115 Cl 0.31825083385850 0.25000000000000 0.94823263835830 35.453 > 20 116 Cl 0.81825083385850 0.25000000000000 0.94823263835830 35.453 > 20 117 Cl 0.31825083385850 0.58333333333333 0.94823263835830 35.453 > 20 118 Cl 0.81825083385850 0.58333333333333 0.94823263835830 35.453 > 20 119 Cl 0.31825083385850 0.91666666666667 0.94823263835830 35.453 > 20 120 Cl 0.81825083385850 0.91666666666667 0.94823263835830 35.453 > 20 121 Cl 0.06825083385850 0.25000000000000 0.55176736164170 35.453 > 21 122 Cl 0.56825083385850 0.25000000000000 0.55176736164170 35.453 > 21 123 Cl 0.06825083385850 0.58333333333333 0.55176736164170 35.453 > 21 124 Cl 0.56825083385850 0.58333333333333 0.55176736164170 35.453 > 21 125 Cl 0.06825083385850 0.91666666666667 0.55176736164170 35.453 > 21 126 Cl 0.56825083385850 0.91666666666667 0.55176736164170 35.453 > 21 127 Cl 0.03073153228672 0.08333333333333 0.13982892813821 35.453 > 22 128 Cl 0.53073153228672 0.08333333333333 0.13982892813821 35.453 > 22 129 Cl 0.03073153228672 0.41666666666667 0.13982892813821 35.453 > 22 130 Cl 0.53073153228672 0.41666666666667 0.13982892813821 35.453 > 22 131 Cl 0.03073153228672 0.75000000000000 0.13982892813821 35.453 > 22 132 Cl 0.53073153228672 0.75000000000000 0.13982892813821 35.453 > 22 133 Cl 0.18174916614150 0.08333333333333 0.05176736164170 35.453 > 23 134 Cl 0.68174916614150 0.08333333333333 0.05176736164170 35.453 > 23 135 Cl 0.18174916614150 0.41666666666667 0.05176736164170 35.453 > 23 136 Cl 0.68174916614150 0.41666666666667 0.05176736164170 35.453 > 23 137 Cl 0.18174916614150 0.75000000000000 0.05176736164170 35.453 > 23 138 Cl 0.68174916614150 0.75000000000000 0.05176736164170 35.453 > 23 139 Cl 0.46926846771328 0.25000000000000 0.86017107186179 35.453 > 24 140 Cl 0.96926846771328 0.25000000000000 0.86017107186179 35.453 > 24 141 Cl 0.46926846771328 0.58333333333333 0.86017107186179 35.453 > 24 142 Cl 0.96926846771328 0.58333333333333 0.86017107186179 35.453 > 24 143 Cl 0.46926846771328 0.91666666666667 0.86017107186179 35.453 > 24 144 Cl 0.96926846771328 0.91666666666667 0.86017107186179 35.453 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9594544 0.0000000 0.0000000 0.0000000 3.2386515 0.0000000 0.0000000 0.0000000 2.8933745 -------------------------- Born effective charges -------------------------- 1 K 1.0896948 0.0000000 -0.0891958 0.0000000 1.1973261 0.0000000 -0.0381871 0.0000000 1.3795195 2 K 1.3651983 0.0000000 0.1317339 0.0000000 1.0651114 0.0000000 0.1377736 0.0000000 1.1507265 3 K 1.0896948 0.0000000 0.0891958 0.0000000 1.1973261 0.0000000 0.0381871 0.0000000 1.3795195 4 K 1.3651983 0.0000000 0.1317339 0.0000000 1.0651114 0.0000000 0.1377736 0.0000000 1.1507265 5 K 1.0896948 0.0000000 0.0891958 0.0000000 1.1973261 0.0000000 0.0381871 0.0000000 1.3795195 6 K 1.3651983 0.0000000 -0.1317339 0.0000000 1.0651114 0.0000000 -0.1377736 0.0000000 1.1507265 7 K 1.0896948 0.0000000 -0.0891958 0.0000000 1.1973261 0.0000000 -0.0381871 0.0000000 1.3795195 8 K 1.3651983 0.0000000 -0.1317339 0.0000000 1.0651114 0.0000000 -0.1377736 0.0000000 1.1507265 9 Cu 0.8075752 0.0000000 -0.0064280 0.0000000 1.1455430 0.0000000 -0.0497457 0.0000000 0.6171230 10 Cu 0.8075752 0.0000000 0.0064280 0.0000000 1.1455430 0.0000000 0.0497457 0.0000000 0.6171230 11 Cu 0.8075752 0.0000000 -0.0064280 0.0000000 1.1455430 0.0000000 -0.0497457 0.0000000 0.6171230 12 Cu 0.8075752 0.0000000 0.0064280 0.0000000 1.1455430 0.0000000 0.0497457 0.0000000 0.6171230 13 Cl -0.8350571 0.0000000 0.0547314 0.0000000 -1.5262955 0.0000000 0.0209431 0.0000000 -0.9514274 14 Cl -0.8350571 0.0000000 -0.0547314 0.0000000 -1.5262955 0.0000000 -0.0209431 0.0000000 -0.9514274 15 Cl -0.8350571 0.0000000 -0.0547314 0.0000000 -1.5262955 0.0000000 -0.0209431 0.0000000 -0.9514274 16 Cl -0.8350571 0.0000000 0.0547314 0.0000000 -1.5262955 0.0000000 0.0209431 0.0000000 -0.9514274 17 Cl -1.2922304 0.0000000 0.0890204 0.0000000 -0.9431469 0.0000000 -0.0076779 0.0000000 -1.0149287 18 Cl -1.2922304 0.0000000 0.0890204 0.0000000 -0.9431469 0.0000000 -0.0076779 0.0000000 -1.0149287 19 Cl -1.1351808 0.0000000 -0.1204582 0.0000000 -0.9385381 0.0000000 -0.1200825 0.0000000 -1.1810129 20 Cl -1.1351808 0.0000000 0.1204582 0.0000000 -0.9385381 0.0000000 0.1200825 0.0000000 -1.1810129 21 Cl -1.1351808 0.0000000 -0.1204582 0.0000000 -0.9385381 0.0000000 -0.1200825 0.0000000 -1.1810129 22 Cl -1.2922304 0.0000000 -0.0890204 0.0000000 -0.9431469 0.0000000 0.0076779 0.0000000 -1.0149287 23 Cl -1.1351808 0.0000000 0.1204582 0.0000000 -0.9385381 0.0000000 0.1200825 0.0000000 -1.1810129 24 Cl -1.2922304 0.0000000 -0.0890204 0.0000000 -0.9431469 0.0000000 0.0076779 0.0000000 -1.0149287 ---------------------------------------------------------------------------- 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: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 22), data: (576, 34) @ (34, 22) |-- (76, 66), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.789 Solver_block: 200 / 400 - Time: 0.763 Solver_block: 300 / 400 - Time: 0.760 Solver_block: 400 / 400 - Time: 0.753 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.139 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 22), data: (576, 34) @ (34, 22) |-- (76, 66), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:45:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:45:59]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.981603939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.057850829999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469396939999998 Atomic positions (fractional): 1 K 0.67353652773254 0.75000000000000 0.52073956001357 39.098 2 K 0.48818798468387 0.25000000000000 0.82518080183091 39.098 3 K 0.17353652773254 0.75000000000000 0.97926043998643 39.098 4 K 0.51181201531612 0.75000000000000 0.17481919816909 39.098 5 K 0.82646347226746 0.25000000000000 0.02073956001357 39.098 6 K 0.98818798468388 0.25000000000000 0.67481919816909 39.098 7 K 0.32646347226746 0.25000000000000 0.47926043998643 39.098 8 K 0.01181201531612 0.75000000000000 0.32518080183091 39.098 9 Cu 0.75559324132452 0.75000000000000 0.80411892930965 63.546 10 Cu 0.74440675867548 0.25000000000000 0.30411892930965 63.546 11 Cu 0.24440675867548 0.25000000000000 0.19588107069035 63.546 12 Cu 0.25559324132452 0.75000000000000 0.69588107069035 63.546 13 Cl 0.22598470312394 0.25000000000000 0.78549302810966 35.453 14 Cl 0.72598470312394 0.25000000000000 0.71450697189034 35.453 15 Cl 0.27401529687607 0.75000000000000 0.28549302810966 35.453 16 Cl 0.77401529687606 0.75000000000000 0.21450697189034 35.453 17 Cl 0.56146306457345 0.25000000000000 0.36017107186179 35.453 18 Cl 0.43853693542655 0.75000000000000 0.63982892813821 35.453 19 Cl 0.86349833228300 0.25000000000000 0.44823263835830 35.453 20 Cl 0.63650166771700 0.75000000000000 0.94823263835830 35.453 21 Cl 0.13650166771700 0.75000000000000 0.55176736164170 35.453 22 Cl 0.06146306457345 0.25000000000000 0.13982892813821 35.453 23 Cl 0.36349833228300 0.25000000000000 0.05176736164170 35.453 24 Cl 0.93853693542655 0.75000000000000 0.86017107186179 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.963207879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.173552489999993 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469396939999998 Atomic positions (fractional): 1 K 0.33676826386627 0.25000000000000 0.52073956001357 39.098 > 1 2 K 0.83676826386627 0.25000000000000 0.52073956001357 39.098 > 1 3 K 0.33676826386627 0.58333333333333 0.52073956001357 39.098 > 1 4 K 0.83676826386627 0.58333333333333 0.52073956001357 39.098 > 1 5 K 0.33676826386627 0.91666666666667 0.52073956001357 39.098 > 1 6 K 0.83676826386627 0.91666666666667 0.52073956001357 39.098 > 1 7 K 0.24409399234194 0.08333333333333 0.82518080183091 39.098 > 7 8 K 0.74409399234194 0.08333333333333 0.82518080183091 39.098 > 7 9 K 0.24409399234194 0.41666666666667 0.82518080183091 39.098 > 7 10 K 0.74409399234194 0.41666666666667 0.82518080183091 39.098 > 7 11 K 0.24409399234194 0.75000000000000 0.82518080183091 39.098 > 7 12 K 0.74409399234194 0.75000000000000 0.82518080183091 39.098 > 7 13 K 0.08676826386627 0.25000000000000 0.97926043998643 39.098 > 13 14 K 0.58676826386627 0.25000000000000 0.97926043998643 39.098 > 13 15 K 0.08676826386627 0.58333333333333 0.97926043998643 39.098 > 13 16 K 0.58676826386627 0.58333333333333 0.97926043998643 39.098 > 13 17 K 0.08676826386627 0.91666666666667 0.97926043998643 39.098 > 13 18 K 0.58676826386627 0.91666666666667 0.97926043998643 39.098 > 13 19 K 0.25590600765806 0.25000000000000 0.17481919816909 39.098 > 19 20 K 0.75590600765806 0.25000000000000 0.17481919816909 39.098 > 19 21 K 0.25590600765806 0.58333333333333 0.17481919816909 39.098 > 19 22 K 0.75590600765806 0.58333333333333 0.17481919816909 39.098 > 19 23 K 0.25590600765806 0.91666666666667 0.17481919816909 39.098 > 19 24 K 0.75590600765806 0.91666666666667 0.17481919816909 39.098 > 19 25 K 0.41323173613373 0.08333333333333 0.02073956001357 39.098 > 25 26 K 0.91323173613373 0.08333333333333 0.02073956001357 39.098 > 25 27 K 0.41323173613373 0.41666666666667 0.02073956001357 39.098 > 25 28 K 0.91323173613373 0.41666666666667 0.02073956001357 39.098 > 25 29 K 0.41323173613373 0.75000000000000 0.02073956001357 39.098 > 25 30 K 0.91323173613373 0.75000000000000 0.02073956001357 39.098 > 25 31 K 0.49409399234194 0.08333333333333 0.67481919816909 39.098 > 31 32 K 0.99409399234194 0.08333333333333 0.67481919816909 39.098 > 31 33 K 0.49409399234194 0.41666666666667 0.67481919816909 39.098 > 31 34 K 0.99409399234194 0.41666666666667 0.67481919816909 39.098 > 31 35 K 0.49409399234194 0.75000000000000 0.67481919816909 39.098 > 31 36 K 0.99409399234194 0.75000000000000 0.67481919816909 39.098 > 31 37 K 0.16323173613373 0.08333333333333 0.47926043998643 39.098 > 37 38 K 0.66323173613373 0.08333333333333 0.47926043998643 39.098 > 37 39 K 0.16323173613373 0.41666666666667 0.47926043998643 39.098 > 37 40 K 0.66323173613373 0.41666666666667 0.47926043998643 39.098 > 37 41 K 0.16323173613373 0.75000000000000 0.47926043998643 39.098 > 37 42 K 0.66323173613373 0.75000000000000 0.47926043998643 39.098 > 37 43 K 0.00590600765806 0.25000000000000 0.32518080183091 39.098 > 43 44 K 0.50590600765806 0.25000000000000 0.32518080183091 39.098 > 43 45 K 0.00590600765806 0.58333333333333 0.32518080183091 39.098 > 43 46 K 0.50590600765806 0.58333333333333 0.32518080183091 39.098 > 43 47 K 0.00590600765806 0.91666666666667 0.32518080183091 39.098 > 43 48 K 0.50590600765806 0.91666666666667 0.32518080183091 39.098 > 43 49 Cu 0.37779662066226 0.25000000000000 0.80411892930965 63.546 > 49 50 Cu 0.87779662066226 0.25000000000000 0.80411892930965 63.546 > 49 51 Cu 0.37779662066226 0.58333333333333 0.80411892930965 63.546 > 49 52 Cu 0.87779662066226 0.58333333333333 0.80411892930965 63.546 > 49 53 Cu 0.37779662066226 0.91666666666667 0.80411892930965 63.546 > 49 54 Cu 0.87779662066226 0.91666666666667 0.80411892930965 63.546 > 49 55 Cu 0.37220337933774 0.08333333333333 0.30411892930965 63.546 > 55 56 Cu 0.87220337933774 0.08333333333333 0.30411892930965 63.546 > 55 57 Cu 0.37220337933774 0.41666666666667 0.30411892930965 63.546 > 55 58 Cu 0.87220337933774 0.41666666666667 0.30411892930965 63.546 > 55 59 Cu 0.37220337933774 0.75000000000000 0.30411892930965 63.546 > 55 60 Cu 0.87220337933774 0.75000000000000 0.30411892930965 63.546 > 55 61 Cu 0.12220337933774 0.08333333333333 0.19588107069035 63.546 > 61 62 Cu 0.62220337933774 0.08333333333333 0.19588107069035 63.546 > 61 63 Cu 0.12220337933774 0.41666666666667 0.19588107069035 63.546 > 61 64 Cu 0.62220337933774 0.41666666666667 0.19588107069035 63.546 > 61 65 Cu 0.12220337933774 0.75000000000000 0.19588107069035 63.546 > 61 66 Cu 0.62220337933774 0.75000000000000 0.19588107069035 63.546 > 61 67 Cu 0.12779662066226 0.25000000000000 0.69588107069035 63.546 > 67 68 Cu 0.62779662066226 0.25000000000000 0.69588107069035 63.546 > 67 69 Cu 0.12779662066226 0.58333333333333 0.69588107069035 63.546 > 67 70 Cu 0.62779662066226 0.58333333333333 0.69588107069035 63.546 > 67 71 Cu 0.12779662066226 0.91666666666667 0.69588107069035 63.546 > 67 72 Cu 0.62779662066226 0.91666666666667 0.69588107069035 63.546 > 67 73 Cl 0.11299235156197 0.08333333333333 0.78549302810966 35.453 > 73 74 Cl 0.61299235156197 0.08333333333333 0.78549302810966 35.453 > 73 75 Cl 0.11299235156197 0.41666666666667 0.78549302810966 35.453 > 73 76 Cl 0.61299235156197 0.41666666666667 0.78549302810966 35.453 > 73 77 Cl 0.11299235156197 0.75000000000000 0.78549302810966 35.453 > 73 78 Cl 0.61299235156197 0.75000000000000 0.78549302810966 35.453 > 73 79 Cl 0.36299235156197 0.08333333333333 0.71450697189034 35.453 > 79 80 Cl 0.86299235156197 0.08333333333333 0.71450697189034 35.453 > 79 81 Cl 0.36299235156197 0.41666666666667 0.71450697189034 35.453 > 79 82 Cl 0.86299235156197 0.41666666666667 0.71450697189034 35.453 > 79 83 Cl 0.36299235156197 0.75000000000000 0.71450697189034 35.453 > 79 84 Cl 0.86299235156197 0.75000000000000 0.71450697189034 35.453 > 79 85 Cl 0.13700764843803 0.25000000000000 0.28549302810966 35.453 > 85 86 Cl 0.63700764843803 0.25000000000000 0.28549302810966 35.453 > 85 87 Cl 0.13700764843803 0.58333333333333 0.28549302810966 35.453 > 85 88 Cl 0.63700764843803 0.58333333333333 0.28549302810966 35.453 > 85 89 Cl 0.13700764843803 0.91666666666667 0.28549302810966 35.453 > 85 90 Cl 0.63700764843803 0.91666666666667 0.28549302810966 35.453 > 85 91 Cl 0.38700764843803 0.25000000000000 0.21450697189034 35.453 > 91 92 Cl 0.88700764843803 0.25000000000000 0.21450697189034 35.453 > 91 93 Cl 0.38700764843803 0.58333333333333 0.21450697189034 35.453 > 91 94 Cl 0.88700764843803 0.58333333333333 0.21450697189034 35.453 > 91 95 Cl 0.38700764843803 0.91666666666667 0.21450697189034 35.453 > 91 96 Cl 0.88700764843803 0.91666666666667 0.21450697189034 35.453 > 91 97 Cl 0.28073153228672 0.08333333333333 0.36017107186179 35.453 > 97 98 Cl 0.78073153228672 0.08333333333333 0.36017107186179 35.453 > 97 99 Cl 0.28073153228672 0.41666666666667 0.36017107186179 35.453 > 97 100 Cl 0.78073153228672 0.41666666666667 0.36017107186179 35.453 > 97 101 Cl 0.28073153228672 0.75000000000000 0.36017107186179 35.453 > 97 102 Cl 0.78073153228672 0.75000000000000 0.36017107186179 35.453 > 97 103 Cl 0.21926846771328 0.25000000000000 0.63982892813821 35.453 > 103 104 Cl 0.71926846771328 0.25000000000000 0.63982892813821 35.453 > 103 105 Cl 0.21926846771328 0.58333333333333 0.63982892813821 35.453 > 103 106 Cl 0.71926846771328 0.58333333333333 0.63982892813821 35.453 > 103 107 Cl 0.21926846771328 0.91666666666667 0.63982892813821 35.453 > 103 108 Cl 0.71926846771328 0.91666666666667 0.63982892813821 35.453 > 103 109 Cl 0.43174916614150 0.08333333333333 0.44823263835830 35.453 > 109 110 Cl 0.93174916614150 0.08333333333333 0.44823263835830 35.453 > 109 111 Cl 0.43174916614150 0.41666666666667 0.44823263835830 35.453 > 109 112 Cl 0.93174916614150 0.41666666666667 0.44823263835830 35.453 > 109 113 Cl 0.43174916614150 0.75000000000000 0.44823263835830 35.453 > 109 114 Cl 0.93174916614150 0.75000000000000 0.44823263835830 35.453 > 109 115 Cl 0.31825083385850 0.25000000000000 0.94823263835830 35.453 > 115 116 Cl 0.81825083385850 0.25000000000000 0.94823263835830 35.453 > 115 117 Cl 0.31825083385850 0.58333333333333 0.94823263835830 35.453 > 115 118 Cl 0.81825083385850 0.58333333333333 0.94823263835830 35.453 > 115 119 Cl 0.31825083385850 0.91666666666667 0.94823263835830 35.453 > 115 120 Cl 0.81825083385850 0.91666666666667 0.94823263835830 35.453 > 115 121 Cl 0.06825083385850 0.25000000000000 0.55176736164170 35.453 > 121 122 Cl 0.56825083385850 0.25000000000000 0.55176736164170 35.453 > 121 123 Cl 0.06825083385850 0.58333333333333 0.55176736164170 35.453 > 121 124 Cl 0.56825083385850 0.58333333333333 0.55176736164170 35.453 > 121 125 Cl 0.06825083385850 0.91666666666667 0.55176736164170 35.453 > 121 126 Cl 0.56825083385850 0.91666666666667 0.55176736164170 35.453 > 121 127 Cl 0.03073153228672 0.08333333333333 0.13982892813821 35.453 > 127 128 Cl 0.53073153228672 0.08333333333333 0.13982892813821 35.453 > 127 129 Cl 0.03073153228672 0.41666666666667 0.13982892813821 35.453 > 127 130 Cl 0.53073153228672 0.41666666666667 0.13982892813821 35.453 > 127 131 Cl 0.03073153228672 0.75000000000000 0.13982892813821 35.453 > 127 132 Cl 0.53073153228672 0.75000000000000 0.13982892813821 35.453 > 127 133 Cl 0.18174916614150 0.08333333333333 0.05176736164170 35.453 > 133 134 Cl 0.68174916614150 0.08333333333333 0.05176736164170 35.453 > 133 135 Cl 0.18174916614150 0.41666666666667 0.05176736164170 35.453 > 133 136 Cl 0.68174916614150 0.41666666666667 0.05176736164170 35.453 > 133 137 Cl 0.18174916614150 0.75000000000000 0.05176736164170 35.453 > 133 138 Cl 0.68174916614150 0.75000000000000 0.05176736164170 35.453 > 133 139 Cl 0.46926846771328 0.25000000000000 0.86017107186179 35.453 > 139 140 Cl 0.96926846771328 0.25000000000000 0.86017107186179 35.453 > 139 141 Cl 0.46926846771328 0.58333333333333 0.86017107186179 35.453 > 139 142 Cl 0.96926846771328 0.58333333333333 0.86017107186179 35.453 > 139 143 Cl 0.46926846771328 0.91666666666667 0.86017107186179 35.453 > 139 144 Cl 0.96926846771328 0.91666666666667 0.86017107186179 35.453 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9594544 0.0000000 0.0000000 0.0000000 3.2386515 0.0000000 0.0000000 0.0000000 2.8933745 -------------------------- Born effective charges -------------------------- 1 K 1.0896948 0.0000000 -0.0891958 0.0000000 1.1973261 0.0000000 -0.0381871 0.0000000 1.3795195 2 K 1.3651983 0.0000000 0.1317339 0.0000000 1.0651114 0.0000000 0.1377736 0.0000000 1.1507265 3 K 1.0896948 0.0000000 0.0891958 0.0000000 1.1973261 0.0000000 0.0381871 0.0000000 1.3795195 4 K 1.3651983 0.0000000 0.1317339 0.0000000 1.0651114 0.0000000 0.1377736 0.0000000 1.1507265 5 K 1.0896948 0.0000000 0.0891958 0.0000000 1.1973261 0.0000000 0.0381871 0.0000000 1.3795195 6 K 1.3651983 0.0000000 -0.1317339 0.0000000 1.0651114 0.0000000 -0.1377736 0.0000000 1.1507265 7 K 1.0896948 0.0000000 -0.0891958 0.0000000 1.1973261 0.0000000 -0.0381871 0.0000000 1.3795195 8 K 1.3651983 0.0000000 -0.1317339 0.0000000 1.0651114 0.0000000 -0.1377736 0.0000000 1.1507265 9 Cu 0.8075752 0.0000000 -0.0064280 0.0000000 1.1455430 0.0000000 -0.0497457 0.0000000 0.6171230 10 Cu 0.8075752 0.0000000 0.0064280 0.0000000 1.1455430 0.0000000 0.0497457 0.0000000 0.6171230 11 Cu 0.8075752 0.0000000 -0.0064280 0.0000000 1.1455430 0.0000000 -0.0497457 0.0000000 0.6171230 12 Cu 0.8075752 0.0000000 0.0064280 0.0000000 1.1455430 0.0000000 0.0497457 0.0000000 0.6171230 13 Cl -0.8350571 0.0000000 0.0547314 0.0000000 -1.5262955 0.0000000 0.0209431 0.0000000 -0.9514274 14 Cl -0.8350571 0.0000000 -0.0547314 0.0000000 -1.5262955 0.0000000 -0.0209431 0.0000000 -0.9514274 15 Cl -0.8350571 0.0000000 -0.0547314 0.0000000 -1.5262955 0.0000000 -0.0209431 0.0000000 -0.9514274 16 Cl -0.8350571 0.0000000 0.0547314 0.0000000 -1.5262955 0.0000000 0.0209431 0.0000000 -0.9514274 17 Cl -1.2922304 0.0000000 0.0890204 0.0000000 -0.9431469 0.0000000 -0.0076779 0.0000000 -1.0149287 18 Cl -1.2922304 0.0000000 0.0890204 0.0000000 -0.9431469 0.0000000 -0.0076779 0.0000000 -1.0149287 19 Cl -1.1351808 0.0000000 -0.1204582 0.0000000 -0.9385381 0.0000000 -0.1200825 0.0000000 -1.1810129 20 Cl -1.1351808 0.0000000 0.1204582 0.0000000 -0.9385381 0.0000000 0.1200825 0.0000000 -1.1810129 21 Cl -1.1351808 0.0000000 -0.1204582 0.0000000 -0.9385381 0.0000000 -0.1200825 0.0000000 -1.1810129 22 Cl -1.2922304 0.0000000 -0.0890204 0.0000000 -0.9431469 0.0000000 0.0076779 0.0000000 -1.0149287 23 Cl -1.1351808 0.0000000 0.1204582 0.0000000 -0.9385381 0.0000000 0.1200825 0.0000000 -1.1810129 24 Cl -1.2922304 0.0000000 -0.0890204 0.0000000 -0.9431469 0.0000000 0.0076779 0.0000000 -1.0149287 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:46:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:46:31]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.981603939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.057850829999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469396939999998 Atomic positions (fractional): 1 K 0.67353652773254 0.75000000000000 0.52073956001357 39.098 2 K 0.48818798468387 0.25000000000000 0.82518080183091 39.098 3 K 0.17353652773254 0.75000000000000 0.97926043998643 39.098 4 K 0.51181201531612 0.75000000000000 0.17481919816909 39.098 5 K 0.82646347226746 0.25000000000000 0.02073956001357 39.098 6 K 0.98818798468388 0.25000000000000 0.67481919816909 39.098 7 K 0.32646347226746 0.25000000000000 0.47926043998643 39.098 8 K 0.01181201531612 0.75000000000000 0.32518080183091 39.098 9 Cu 0.75559324132452 0.75000000000000 0.80411892930965 63.546 10 Cu 0.74440675867548 0.25000000000000 0.30411892930965 63.546 11 Cu 0.24440675867548 0.25000000000000 0.19588107069035 63.546 12 Cu 0.25559324132452 0.75000000000000 0.69588107069035 63.546 13 Cl 0.22598470312394 0.25000000000000 0.78549302810966 35.453 14 Cl 0.72598470312394 0.25000000000000 0.71450697189034 35.453 15 Cl 0.27401529687607 0.75000000000000 0.28549302810966 35.453 16 Cl 0.77401529687606 0.75000000000000 0.21450697189034 35.453 17 Cl 0.56146306457345 0.25000000000000 0.36017107186179 35.453 18 Cl 0.43853693542655 0.75000000000000 0.63982892813821 35.453 19 Cl 0.86349833228300 0.25000000000000 0.44823263835830 35.453 20 Cl 0.63650166771700 0.75000000000000 0.94823263835830 35.453 21 Cl 0.13650166771700 0.75000000000000 0.55176736164170 35.453 22 Cl 0.06146306457345 0.25000000000000 0.13982892813821 35.453 23 Cl 0.36349833228300 0.25000000000000 0.05176736164170 35.453 24 Cl 0.93853693542655 0.75000000000000 0.86017107186179 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.963207879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.173552489999993 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469396939999998 Atomic positions (fractional): 1 K 0.33676826386627 0.25000000000000 0.52073956001357 39.098 > 1 2 K 0.83676826386627 0.25000000000000 0.52073956001357 39.098 > 1 3 K 0.33676826386627 0.58333333333333 0.52073956001357 39.098 > 1 4 K 0.83676826386627 0.58333333333333 0.52073956001357 39.098 > 1 5 K 0.33676826386627 0.91666666666667 0.52073956001357 39.098 > 1 6 K 0.83676826386627 0.91666666666667 0.52073956001357 39.098 > 1 7 K 0.24409399234194 0.08333333333333 0.82518080183091 39.098 > 7 8 K 0.74409399234194 0.08333333333333 0.82518080183091 39.098 > 7 9 K 0.24409399234194 0.41666666666667 0.82518080183091 39.098 > 7 10 K 0.74409399234194 0.41666666666667 0.82518080183091 39.098 > 7 11 K 0.24409399234194 0.75000000000000 0.82518080183091 39.098 > 7 12 K 0.74409399234194 0.75000000000000 0.82518080183091 39.098 > 7 13 K 0.08676826386627 0.25000000000000 0.97926043998643 39.098 > 13 14 K 0.58676826386627 0.25000000000000 0.97926043998643 39.098 > 13 15 K 0.08676826386627 0.58333333333333 0.97926043998643 39.098 > 13 16 K 0.58676826386627 0.58333333333333 0.97926043998643 39.098 > 13 17 K 0.08676826386627 0.91666666666667 0.97926043998643 39.098 > 13 18 K 0.58676826386627 0.91666666666667 0.97926043998643 39.098 > 13 19 K 0.25590600765806 0.25000000000000 0.17481919816909 39.098 > 19 20 K 0.75590600765806 0.25000000000000 0.17481919816909 39.098 > 19 21 K 0.25590600765806 0.58333333333333 0.17481919816909 39.098 > 19 22 K 0.75590600765806 0.58333333333333 0.17481919816909 39.098 > 19 23 K 0.25590600765806 0.91666666666667 0.17481919816909 39.098 > 19 24 K 0.75590600765806 0.91666666666667 0.17481919816909 39.098 > 19 25 K 0.41323173613373 0.08333333333333 0.02073956001357 39.098 > 25 26 K 0.91323173613373 0.08333333333333 0.02073956001357 39.098 > 25 27 K 0.41323173613373 0.41666666666667 0.02073956001357 39.098 > 25 28 K 0.91323173613373 0.41666666666667 0.02073956001357 39.098 > 25 29 K 0.41323173613373 0.75000000000000 0.02073956001357 39.098 > 25 30 K 0.91323173613373 0.75000000000000 0.02073956001357 39.098 > 25 31 K 0.49409399234194 0.08333333333333 0.67481919816909 39.098 > 31 32 K 0.99409399234194 0.08333333333333 0.67481919816909 39.098 > 31 33 K 0.49409399234194 0.41666666666667 0.67481919816909 39.098 > 31 34 K 0.99409399234194 0.41666666666667 0.67481919816909 39.098 > 31 35 K 0.49409399234194 0.75000000000000 0.67481919816909 39.098 > 31 36 K 0.99409399234194 0.75000000000000 0.67481919816909 39.098 > 31 37 K 0.16323173613373 0.08333333333333 0.47926043998643 39.098 > 37 38 K 0.66323173613373 0.08333333333333 0.47926043998643 39.098 > 37 39 K 0.16323173613373 0.41666666666667 0.47926043998643 39.098 > 37 40 K 0.66323173613373 0.41666666666667 0.47926043998643 39.098 > 37 41 K 0.16323173613373 0.75000000000000 0.47926043998643 39.098 > 37 42 K 0.66323173613373 0.75000000000000 0.47926043998643 39.098 > 37 43 K 0.00590600765806 0.25000000000000 0.32518080183091 39.098 > 43 44 K 0.50590600765806 0.25000000000000 0.32518080183091 39.098 > 43 45 K 0.00590600765806 0.58333333333333 0.32518080183091 39.098 > 43 46 K 0.50590600765806 0.58333333333333 0.32518080183091 39.098 > 43 47 K 0.00590600765806 0.91666666666667 0.32518080183091 39.098 > 43 48 K 0.50590600765806 0.91666666666667 0.32518080183091 39.098 > 43 49 Cu 0.37779662066226 0.25000000000000 0.80411892930965 63.546 > 49 50 Cu 0.87779662066226 0.25000000000000 0.80411892930965 63.546 > 49 51 Cu 0.37779662066226 0.58333333333333 0.80411892930965 63.546 > 49 52 Cu 0.87779662066226 0.58333333333333 0.80411892930965 63.546 > 49 53 Cu 0.37779662066226 0.91666666666667 0.80411892930965 63.546 > 49 54 Cu 0.87779662066226 0.91666666666667 0.80411892930965 63.546 > 49 55 Cu 0.37220337933774 0.08333333333333 0.30411892930965 63.546 > 55 56 Cu 0.87220337933774 0.08333333333333 0.30411892930965 63.546 > 55 57 Cu 0.37220337933774 0.41666666666667 0.30411892930965 63.546 > 55 58 Cu 0.87220337933774 0.41666666666667 0.30411892930965 63.546 > 55 59 Cu 0.37220337933774 0.75000000000000 0.30411892930965 63.546 > 55 60 Cu 0.87220337933774 0.75000000000000 0.30411892930965 63.546 > 55 61 Cu 0.12220337933774 0.08333333333333 0.19588107069035 63.546 > 61 62 Cu 0.62220337933774 0.08333333333333 0.19588107069035 63.546 > 61 63 Cu 0.12220337933774 0.41666666666667 0.19588107069035 63.546 > 61 64 Cu 0.62220337933774 0.41666666666667 0.19588107069035 63.546 > 61 65 Cu 0.12220337933774 0.75000000000000 0.19588107069035 63.546 > 61 66 Cu 0.62220337933774 0.75000000000000 0.19588107069035 63.546 > 61 67 Cu 0.12779662066226 0.25000000000000 0.69588107069035 63.546 > 67 68 Cu 0.62779662066226 0.25000000000000 0.69588107069035 63.546 > 67 69 Cu 0.12779662066226 0.58333333333333 0.69588107069035 63.546 > 67 70 Cu 0.62779662066226 0.58333333333333 0.69588107069035 63.546 > 67 71 Cu 0.12779662066226 0.91666666666667 0.69588107069035 63.546 > 67 72 Cu 0.62779662066226 0.91666666666667 0.69588107069035 63.546 > 67 73 Cl 0.11299235156197 0.08333333333333 0.78549302810966 35.453 > 73 74 Cl 0.61299235156197 0.08333333333333 0.78549302810966 35.453 > 73 75 Cl 0.11299235156197 0.41666666666667 0.78549302810966 35.453 > 73 76 Cl 0.61299235156197 0.41666666666667 0.78549302810966 35.453 > 73 77 Cl 0.11299235156197 0.75000000000000 0.78549302810966 35.453 > 73 78 Cl 0.61299235156197 0.75000000000000 0.78549302810966 35.453 > 73 79 Cl 0.36299235156197 0.08333333333333 0.71450697189034 35.453 > 79 80 Cl 0.86299235156197 0.08333333333333 0.71450697189034 35.453 > 79 81 Cl 0.36299235156197 0.41666666666667 0.71450697189034 35.453 > 79 82 Cl 0.86299235156197 0.41666666666667 0.71450697189034 35.453 > 79 83 Cl 0.36299235156197 0.75000000000000 0.71450697189034 35.453 > 79 84 Cl 0.86299235156197 0.75000000000000 0.71450697189034 35.453 > 79 85 Cl 0.13700764843803 0.25000000000000 0.28549302810966 35.453 > 85 86 Cl 0.63700764843803 0.25000000000000 0.28549302810966 35.453 > 85 87 Cl 0.13700764843803 0.58333333333333 0.28549302810966 35.453 > 85 88 Cl 0.63700764843803 0.58333333333333 0.28549302810966 35.453 > 85 89 Cl 0.13700764843803 0.91666666666667 0.28549302810966 35.453 > 85 90 Cl 0.63700764843803 0.91666666666667 0.28549302810966 35.453 > 85 91 Cl 0.38700764843803 0.25000000000000 0.21450697189034 35.453 > 91 92 Cl 0.88700764843803 0.25000000000000 0.21450697189034 35.453 > 91 93 Cl 0.38700764843803 0.58333333333333 0.21450697189034 35.453 > 91 94 Cl 0.88700764843803 0.58333333333333 0.21450697189034 35.453 > 91 95 Cl 0.38700764843803 0.91666666666667 0.21450697189034 35.453 > 91 96 Cl 0.88700764843803 0.91666666666667 0.21450697189034 35.453 > 91 97 Cl 0.28073153228672 0.08333333333333 0.36017107186179 35.453 > 97 98 Cl 0.78073153228672 0.08333333333333 0.36017107186179 35.453 > 97 99 Cl 0.28073153228672 0.41666666666667 0.36017107186179 35.453 > 97 100 Cl 0.78073153228672 0.41666666666667 0.36017107186179 35.453 > 97 101 Cl 0.28073153228672 0.75000000000000 0.36017107186179 35.453 > 97 102 Cl 0.78073153228672 0.75000000000000 0.36017107186179 35.453 > 97 103 Cl 0.21926846771328 0.25000000000000 0.63982892813821 35.453 > 103 104 Cl 0.71926846771328 0.25000000000000 0.63982892813821 35.453 > 103 105 Cl 0.21926846771328 0.58333333333333 0.63982892813821 35.453 > 103 106 Cl 0.71926846771328 0.58333333333333 0.63982892813821 35.453 > 103 107 Cl 0.21926846771328 0.91666666666667 0.63982892813821 35.453 > 103 108 Cl 0.71926846771328 0.91666666666667 0.63982892813821 35.453 > 103 109 Cl 0.43174916614150 0.08333333333333 0.44823263835830 35.453 > 109 110 Cl 0.93174916614150 0.08333333333333 0.44823263835830 35.453 > 109 111 Cl 0.43174916614150 0.41666666666667 0.44823263835830 35.453 > 109 112 Cl 0.93174916614150 0.41666666666667 0.44823263835830 35.453 > 109 113 Cl 0.43174916614150 0.75000000000000 0.44823263835830 35.453 > 109 114 Cl 0.93174916614150 0.75000000000000 0.44823263835830 35.453 > 109 115 Cl 0.31825083385850 0.25000000000000 0.94823263835830 35.453 > 115 116 Cl 0.81825083385850 0.25000000000000 0.94823263835830 35.453 > 115 117 Cl 0.31825083385850 0.58333333333333 0.94823263835830 35.453 > 115 118 Cl 0.81825083385850 0.58333333333333 0.94823263835830 35.453 > 115 119 Cl 0.31825083385850 0.91666666666667 0.94823263835830 35.453 > 115 120 Cl 0.81825083385850 0.91666666666667 0.94823263835830 35.453 > 115 121 Cl 0.06825083385850 0.25000000000000 0.55176736164170 35.453 > 121 122 Cl 0.56825083385850 0.25000000000000 0.55176736164170 35.453 > 121 123 Cl 0.06825083385850 0.58333333333333 0.55176736164170 35.453 > 121 124 Cl 0.56825083385850 0.58333333333333 0.55176736164170 35.453 > 121 125 Cl 0.06825083385850 0.91666666666667 0.55176736164170 35.453 > 121 126 Cl 0.56825083385850 0.91666666666667 0.55176736164170 35.453 > 121 127 Cl 0.03073153228672 0.08333333333333 0.13982892813821 35.453 > 127 128 Cl 0.53073153228672 0.08333333333333 0.13982892813821 35.453 > 127 129 Cl 0.03073153228672 0.41666666666667 0.13982892813821 35.453 > 127 130 Cl 0.53073153228672 0.41666666666667 0.13982892813821 35.453 > 127 131 Cl 0.03073153228672 0.75000000000000 0.13982892813821 35.453 > 127 132 Cl 0.53073153228672 0.75000000000000 0.13982892813821 35.453 > 127 133 Cl 0.18174916614150 0.08333333333333 0.05176736164170 35.453 > 133 134 Cl 0.68174916614150 0.08333333333333 0.05176736164170 35.453 > 133 135 Cl 0.18174916614150 0.41666666666667 0.05176736164170 35.453 > 133 136 Cl 0.68174916614150 0.41666666666667 0.05176736164170 35.453 > 133 137 Cl 0.18174916614150 0.75000000000000 0.05176736164170 35.453 > 133 138 Cl 0.68174916614150 0.75000000000000 0.05176736164170 35.453 > 133 139 Cl 0.46926846771328 0.25000000000000 0.86017107186179 35.453 > 139 140 Cl 0.96926846771328 0.25000000000000 0.86017107186179 35.453 > 139 141 Cl 0.46926846771328 0.58333333333333 0.86017107186179 35.453 > 139 142 Cl 0.96926846771328 0.58333333333333 0.86017107186179 35.453 > 139 143 Cl 0.46926846771328 0.91666666666667 0.86017107186179 35.453 > 139 144 Cl 0.96926846771328 0.91666666666667 0.86017107186179 35.453 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9594544 0.0000000 0.0000000 0.0000000 3.2386515 0.0000000 0.0000000 0.0000000 2.8933745 -------------------------- Born effective charges -------------------------- 1 K 1.0896948 0.0000000 -0.0891958 0.0000000 1.1973261 0.0000000 -0.0381871 0.0000000 1.3795195 2 K 1.3651983 0.0000000 0.1317339 0.0000000 1.0651114 0.0000000 0.1377736 0.0000000 1.1507265 3 K 1.0896948 0.0000000 0.0891958 0.0000000 1.1973261 0.0000000 0.0381871 0.0000000 1.3795195 4 K 1.3651983 0.0000000 0.1317339 0.0000000 1.0651114 0.0000000 0.1377736 0.0000000 1.1507265 5 K 1.0896948 0.0000000 0.0891958 0.0000000 1.1973261 0.0000000 0.0381871 0.0000000 1.3795195 6 K 1.3651983 0.0000000 -0.1317339 0.0000000 1.0651114 0.0000000 -0.1377736 0.0000000 1.1507265 7 K 1.0896948 0.0000000 -0.0891958 0.0000000 1.1973261 0.0000000 -0.0381871 0.0000000 1.3795195 8 K 1.3651983 0.0000000 -0.1317339 0.0000000 1.0651114 0.0000000 -0.1377736 0.0000000 1.1507265 9 Cu 0.8075752 0.0000000 -0.0064280 0.0000000 1.1455430 0.0000000 -0.0497457 0.0000000 0.6171230 10 Cu 0.8075752 0.0000000 0.0064280 0.0000000 1.1455430 0.0000000 0.0497457 0.0000000 0.6171230 11 Cu 0.8075752 0.0000000 -0.0064280 0.0000000 1.1455430 0.0000000 -0.0497457 0.0000000 0.6171230 12 Cu 0.8075752 0.0000000 0.0064280 0.0000000 1.1455430 0.0000000 0.0497457 0.0000000 0.6171230 13 Cl -0.8350571 0.0000000 0.0547314 0.0000000 -1.5262955 0.0000000 0.0209431 0.0000000 -0.9514274 14 Cl -0.8350571 0.0000000 -0.0547314 0.0000000 -1.5262955 0.0000000 -0.0209431 0.0000000 -0.9514274 15 Cl -0.8350571 0.0000000 -0.0547314 0.0000000 -1.5262955 0.0000000 -0.0209431 0.0000000 -0.9514274 16 Cl -0.8350571 0.0000000 0.0547314 0.0000000 -1.5262955 0.0000000 0.0209431 0.0000000 -0.9514274 17 Cl -1.2922304 0.0000000 0.0890204 0.0000000 -0.9431469 0.0000000 -0.0076779 0.0000000 -1.0149287 18 Cl -1.2922304 0.0000000 0.0890204 0.0000000 -0.9431469 0.0000000 -0.0076779 0.0000000 -1.0149287 19 Cl -1.1351808 0.0000000 -0.1204582 0.0000000 -0.9385381 0.0000000 -0.1200825 0.0000000 -1.1810129 20 Cl -1.1351808 0.0000000 0.1204582 0.0000000 -0.9385381 0.0000000 0.1200825 0.0000000 -1.1810129 21 Cl -1.1351808 0.0000000 -0.1204582 0.0000000 -0.9385381 0.0000000 -0.1200825 0.0000000 -1.1810129 22 Cl -1.2922304 0.0000000 -0.0890204 0.0000000 -0.9431469 0.0000000 0.0076779 0.0000000 -1.0149287 23 Cl -1.1351808 0.0000000 0.1204582 0.0000000 -0.9385381 0.0000000 0.1200825 0.0000000 -1.1810129 24 Cl -1.2922304 0.0000000 -0.0890204 0.0000000 -0.9431469 0.0000000 0.0076779 0.0000000 -1.0149287 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 285, Lambda: 0.09 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: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 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 1.106 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 6.580 ( 0.000 0.000 0.000) 0.000 6.623 ( 0.000 0.000 0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 0.000) 0.000 7.126 ( 0.000 0.000 0.000) 0.000 7.147 ( 0.000 0.000 0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.215 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 18.175 0.000 0.000) 18.175 0.446 ( 21.046 0.000 0.000) 21.046 0.774 ( 34.846 0.000 0.000) 34.846 1.026 ( -10.350 0.000 0.000) 10.350 1.155 ( 4.408 0.000 0.000) 4.408 1.227 ( -12.374 0.000 0.000) 12.374 1.377 ( -3.636 0.000 0.000) 3.636 1.526 ( -3.581 0.000 0.000) 3.581 1.531 ( -0.257 0.000 0.000) 0.257 1.693 ( 0.884 0.000 0.000) 0.884 1.781 ( 0.201 0.000 0.000) 0.201 1.792 ( -1.830 0.000 0.000) 1.830 1.799 ( -2.689 0.000 0.000) 2.689 1.855 ( -5.755 0.000 0.000) 5.755 1.897 ( -0.581 0.000 0.000) 0.581 1.902 ( 4.034 0.000 0.000) 4.034 2.009 ( -3.457 0.000 0.000) 3.457 2.186 ( 7.704 0.000 0.000) 7.704 2.188 ( -12.056 0.000 0.000) 12.056 2.427 ( 8.406 0.000 0.000) 8.406 2.466 ( 7.739 0.000 0.000) 7.739 2.497 ( -6.063 0.000 0.000) 6.063 2.575 ( 4.442 0.000 0.000) 4.442 2.686 ( 5.434 0.000 0.000) 5.434 2.837 ( -2.635 0.000 0.000) 2.635 2.837 ( -9.271 0.000 0.000) 9.271 2.880 ( -9.918 0.000 0.000) 9.918 2.884 ( 8.787 0.000 0.000) 8.787 3.083 ( -6.700 0.000 0.000) 6.700 3.215 ( -4.159 0.000 0.000) 4.159 3.293 ( 6.351 0.000 0.000) 6.351 3.386 ( 8.716 0.000 0.000) 8.716 3.391 ( 0.007 0.000 0.000) 0.007 3.434 ( 3.366 0.000 0.000) 3.366 3.487 ( -5.529 0.000 0.000) 5.529 3.508 ( -2.951 0.000 0.000) 2.951 3.542 ( 2.900 0.000 0.000) 2.900 3.691 ( -1.508 0.000 0.000) 1.508 3.699 ( -5.427 0.000 0.000) 5.427 3.828 ( 1.724 0.000 0.000) 1.724 3.903 ( -8.475 0.000 0.000) 8.475 3.980 ( 1.892 0.000 0.000) 1.892 3.991 ( 0.701 0.000 0.000) 0.701 3.996 ( -0.178 0.000 0.000) 0.178 4.037 ( 2.761 0.000 0.000) 2.761 4.056 ( -0.801 0.000 0.000) 0.801 4.066 ( -0.654 0.000 0.000) 0.654 4.163 ( -0.846 0.000 0.000) 0.846 4.228 ( -2.398 0.000 0.000) 2.398 4.402 ( -4.988 0.000 0.000) 4.988 4.719 ( 5.240 0.000 0.000) 5.240 4.747 ( 9.032 0.000 0.000) 9.032 4.773 ( 8.143 0.000 0.000) 8.143 4.896 ( 6.484 0.000 0.000) 6.484 4.966 ( -1.256 0.000 0.000) 1.256 5.082 ( -2.835 0.000 0.000) 2.835 5.162 ( -0.905 0.000 0.000) 0.905 5.242 ( -6.409 0.000 0.000) 6.409 5.500 ( 1.197 0.000 0.000) 1.197 5.663 ( 0.277 0.000 0.000) 0.277 5.675 ( -0.175 0.000 0.000) 0.175 5.699 ( -5.336 0.000 0.000) 5.336 5.710 ( 0.337 0.000 0.000) 0.337 5.727 ( -0.322 0.000 0.000) 0.322 6.613 ( 2.715 0.000 0.000) 2.715 6.752 ( -2.910 0.000 0.000) 2.910 6.805 ( 5.317 0.000 0.000) 5.317 7.054 ( -4.624 0.000 0.000) 4.624 7.147 ( 0.187 0.000 0.000) 0.187 7.171 ( -0.756 0.000 0.000) 0.756 7.179 ( 1.568 0.000 0.000) 1.568 7.214 ( -0.197 0.000 0.000) 0.197 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -15.717 0.000 0.000) 15.717 0.747 ( 15.717 0.000 0.000) 15.717 0.865 ( -18.541 0.000 0.000) 18.541 0.865 ( 18.541 0.000 0.000) 18.541 1.270 ( -6.032 0.000 0.000) 6.032 1.270 ( 6.032 0.000 0.000) 6.032 1.410 ( -15.876 0.000 0.000) 15.876 1.410 ( 15.876 0.000 0.000) 15.876 1.579 ( -11.030 0.000 0.000) 11.030 1.579 ( 11.030 0.000 0.000) 11.030 1.726 ( -2.434 0.000 0.000) 2.434 1.726 ( 2.434 0.000 0.000) 2.434 1.787 ( -0.313 0.000 0.000) 0.313 1.787 ( 0.313 0.000 0.000) 0.313 1.953 ( -4.332 0.000 0.000) 4.332 1.953 ( 4.332 0.000 0.000) 4.332 1.977 ( -4.824 0.000 0.000) 4.824 1.977 ( 4.824 0.000 0.000) 4.824 2.350 ( -7.837 0.000 0.000) 7.837 2.350 ( 7.837 0.000 0.000) 7.837 2.629 ( -10.278 0.000 0.000) 10.278 2.629 ( 10.278 0.000 0.000) 10.278 2.662 ( -10.425 0.000 0.000) 10.425 2.662 ( 10.425 0.000 0.000) 10.425 2.686 ( -5.454 0.000 0.000) 5.454 2.686 ( 5.454 0.000 0.000) 5.454 2.903 ( -8.583 0.000 0.000) 8.583 2.903 ( 8.583 0.000 0.000) 8.583 3.076 ( -8.333 0.000 0.000) 8.333 3.076 ( 8.333 0.000 0.000) 8.333 3.411 ( -2.137 0.000 0.000) 2.137 3.411 ( 2.137 0.000 0.000) 2.137 3.420 ( -5.382 0.000 0.000) 5.382 3.420 ( 5.382 0.000 0.000) 5.382 3.560 ( -7.695 0.000 0.000) 7.695 3.560 ( 7.695 0.000 0.000) 7.695 3.571 ( -6.026 0.000 0.000) 6.026 3.571 ( 6.026 0.000 0.000) 6.026 3.665 ( -2.095 0.000 0.000) 2.095 3.665 ( 2.095 0.000 0.000) 2.095 3.949 ( -6.844 0.000 0.000) 6.844 3.949 ( 6.844 0.000 0.000) 6.844 3.991 ( -0.242 0.000 0.000) 0.242 3.991 ( 0.242 0.000 0.000) 0.242 4.029 ( -1.778 0.000 0.000) 1.778 4.029 ( 1.778 0.000 0.000) 1.778 4.132 ( -3.212 0.000 0.000) 3.212 4.132 ( 3.212 0.000 0.000) 3.212 4.285 ( -5.581 0.000 0.000) 5.581 4.285 ( 5.581 0.000 0.000) 5.581 4.817 ( -2.663 0.000 0.000) 2.663 4.817 ( 2.663 0.000 0.000) 2.663 4.944 ( -5.472 0.000 0.000) 5.472 4.944 ( 5.472 0.000 0.000) 5.472 4.995 ( -4.594 0.000 0.000) 4.594 4.995 ( 4.594 0.000 0.000) 4.594 5.143 ( -0.175 0.000 0.000) 0.175 5.143 ( 0.175 0.000 0.000) 0.175 5.572 ( -5.671 0.000 0.000) 5.671 5.572 ( 5.671 0.000 0.000) 5.671 5.669 ( -0.319 0.000 0.000) 0.319 5.669 ( 0.319 0.000 0.000) 0.319 5.719 ( -0.465 0.000 0.000) 0.465 5.719 ( 0.465 0.000 0.000) 0.465 6.681 ( -3.594 0.000 0.000) 3.594 6.681 ( 3.594 0.000 0.000) 3.594 6.936 ( -6.457 0.000 0.000) 6.457 6.936 ( 6.457 0.000 0.000) 6.457 7.155 ( -0.620 0.000 0.000) 0.620 7.155 ( 0.620 0.000 0.000) 0.620 7.204 ( -0.823 0.000 0.000) 0.823 7.204 ( 0.823 0.000 0.000) 0.823 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 0.000 18.370 0.000) 18.370 0.387 ( 0.000 19.780 0.000) 19.780 0.761 ( 0.000 35.715 0.000) 35.715 1.156 ( 0.000 4.177 0.000) 4.177 1.311 ( 0.000 13.934 0.000) 13.934 1.409 ( 0.000 3.955 0.000) 3.955 1.455 ( 0.000 3.325 0.000) 3.325 1.535 ( 0.000 -1.337 0.000) 1.337 1.582 ( 0.000 3.021 0.000) 3.021 1.772 ( 0.000 4.960 0.000) 4.960 1.776 ( 0.000 -1.014 0.000) 1.014 1.888 ( 0.000 9.625 0.000) 9.625 1.890 ( 0.000 7.851 0.000) 7.851 1.899 ( 0.000 -1.391 0.000) 1.391 1.977 ( 0.000 8.554 0.000) 8.554 1.999 ( 0.000 3.343 0.000) 3.343 2.041 ( 0.000 0.558 0.000) 0.558 2.104 ( 0.000 4.762 0.000) 4.762 2.271 ( 0.000 -1.157 0.000) 1.157 2.309 ( 0.000 0.407 0.000) 0.407 2.534 ( 0.000 8.792 0.000) 8.792 2.597 ( 0.000 -2.110 0.000) 2.110 2.640 ( 0.000 5.747 0.000) 5.747 2.641 ( 0.000 9.796 0.000) 9.796 2.769 ( 0.000 -1.690 0.000) 1.690 2.844 ( 0.000 8.006 0.000) 8.006 3.011 ( 0.000 -0.732 0.000) 0.732 3.023 ( 0.000 -1.840 0.000) 1.840 3.106 ( 0.000 -1.529 0.000) 1.529 3.172 ( 0.000 -2.255 0.000) 2.255 3.188 ( 0.000 3.804 0.000) 3.804 3.306 ( 0.000 3.704 0.000) 3.704 3.362 ( 0.000 1.735 0.000) 1.735 3.420 ( 0.000 -5.930 0.000) 5.930 3.563 ( 0.000 -6.676 0.000) 6.676 3.591 ( 0.000 11.041 0.000) 11.041 3.614 ( 0.000 -1.113 0.000) 1.113 3.637 ( 0.000 3.019 0.000) 3.019 3.707 ( 0.000 0.176 0.000) 0.176 3.812 ( 0.000 -0.866 0.000) 0.866 3.945 ( 0.000 6.056 0.000) 6.056 4.022 ( 0.000 -1.179 0.000) 1.179 4.029 ( 0.000 2.921 0.000) 2.921 4.071 ( 0.000 5.843 0.000) 5.843 4.078 ( 0.000 7.326 0.000) 7.326 4.142 ( 0.000 -0.795 0.000) 0.795 4.159 ( 0.000 2.806 0.000) 2.806 4.273 ( 0.000 -2.202 0.000) 2.202 4.449 ( 0.000 -1.339 0.000) 1.339 4.554 ( 0.000 -1.763 0.000) 1.763 4.560 ( 0.000 -2.212 0.000) 2.212 4.643 ( 0.000 -0.981 0.000) 0.981 4.727 ( 0.000 -4.540 0.000) 4.540 4.765 ( 0.000 -4.847 0.000) 4.847 4.960 ( 0.000 -1.895 0.000) 1.895 5.036 ( 0.000 -0.236 0.000) 0.236 5.086 ( 0.000 -3.574 0.000) 3.574 5.213 ( 0.000 3.992 0.000) 3.992 5.258 ( 0.000 -4.063 0.000) 4.063 5.359 ( 0.000 -10.044 0.000) 10.044 5.751 ( 0.000 7.361 0.000) 7.361 5.821 ( 0.000 7.666 0.000) 7.666 5.824 ( 0.000 7.698 0.000) 7.698 6.441 ( 0.000 -0.196 0.000) 0.196 6.567 ( 0.000 -1.211 0.000) 1.211 6.605 ( 0.000 -1.659 0.000) 1.659 6.729 ( 0.000 -1.560 0.000) 1.560 6.763 ( 0.000 -2.106 0.000) 2.106 7.119 ( 0.000 -0.582 0.000) 0.582 7.130 ( 0.000 -1.458 0.000) 1.458 7.172 ( 0.000 -0.608 0.000) 0.608 7.199 ( 0.000 -1.359 0.000) 1.359 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 15.300 12.539 0.000) 19.781 0.636 ( 14.967 14.161 0.000) 20.605 1.015 ( 21.647 22.937 0.000) 31.539 1.156 ( -2.101 2.358 0.000) 3.158 1.192 ( -10.171 13.069 0.000) 16.561 1.327 ( -4.729 7.246 0.000) 8.653 1.411 ( -3.938 2.494 0.000) 4.661 1.502 ( -2.033 0.753 0.000) 2.168 1.551 ( -1.122 2.197 0.000) 2.467 1.768 ( -1.878 0.420 0.000) 1.924 1.780 ( -0.094 5.660 0.000) 5.660 1.865 ( -2.655 2.453 0.000) 3.615 1.874 ( -0.277 7.520 0.000) 7.525 1.940 ( 3.125 4.958 0.000) 5.861 1.963 ( 0.643 7.555 0.000) 7.583 1.977 ( -0.190 6.547 0.000) 6.550 2.013 ( -4.242 3.485 0.000) 5.490 2.219 ( 7.297 3.562 0.000) 8.120 2.222 ( -7.128 3.726 0.000) 8.043 2.372 ( 6.595 -2.137 0.000) 6.933 2.510 ( -0.759 3.962 0.000) 4.034 2.564 ( -3.041 6.080 0.000) 6.798 2.661 ( 5.258 -2.178 0.000) 5.691 2.682 ( 3.127 7.901 0.000) 8.497 2.754 ( -3.330 -2.637 0.000) 4.247 2.801 ( -9.308 -5.946 0.000) 11.045 2.954 ( -6.960 6.323 0.000) 9.403 2.961 ( 7.819 7.243 0.000) 10.658 3.096 ( -7.593 1.532 0.000) 7.746 3.199 ( 1.964 -0.112 0.000) 1.967 3.296 ( 7.550 -3.195 0.000) 8.198 3.340 ( 4.194 2.803 0.000) 5.045 3.395 ( 3.329 1.360 0.000) 3.596 3.425 ( -4.380 -4.400 0.000) 6.209 3.467 ( 3.325 -5.065 0.000) 6.059 3.579 ( 0.056 7.757 0.000) 7.757 3.588 ( -3.397 5.644 0.000) 6.588 3.683 ( -1.827 1.127 0.000) 2.146 3.762 ( 3.080 -1.630 0.000) 3.484 3.792 ( -3.335 3.114 0.000) 4.563 3.882 ( -5.693 -0.296 0.000) 5.701 3.942 ( -3.323 -1.421 0.000) 3.615 4.040 ( 0.365 0.486 0.000) 0.608 4.068 ( -3.459 1.915 0.000) 3.954 4.082 ( 0.327 7.227 0.000) 7.234 4.138 ( -5.756 1.818 0.000) 6.037 4.161 ( 2.260 -0.503 0.000) 2.315 4.163 ( 3.969 7.974 0.000) 8.907 4.378 ( -5.418 -2.196 0.000) 5.846 4.396 ( -10.292 10.992 0.000) 15.058 4.697 ( 5.770 -3.182 0.000) 6.590 4.701 ( 8.358 -4.017 0.000) 9.273 4.726 ( 6.522 -2.809 0.000) 7.101 4.875 ( 7.450 -2.012 0.000) 7.717 4.948 ( -0.454 -1.418 0.000) 1.488 5.055 ( -2.278 -2.362 0.000) 3.282 5.172 ( -0.365 0.649 0.000) 0.745 5.172 ( -6.363 -5.660 0.000) 8.516 5.298 ( 6.316 -11.982 0.000) 13.545 5.366 ( -0.043 -8.722 0.000) 8.722 5.764 ( 1.193 7.502 0.000) 7.597 5.816 ( -0.752 7.667 0.000) 7.703 5.830 ( 1.093 8.282 0.000) 8.354 6.070 ( -13.529 12.063 0.000) 18.126 6.596 ( 2.414 -1.621 0.000) 2.908 6.724 ( -2.606 -2.704 0.000) 3.755 6.782 ( 4.615 -2.201 0.000) 5.113 6.912 ( 5.470 -9.981 0.000) 11.381 7.123 ( 1.298 -1.745 0.000) 2.175 7.136 ( 0.568 -0.857 0.000) 1.028 7.163 ( -0.756 -0.614 0.000) 0.974 7.194 ( -0.601 -1.637 0.000) 1.744 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -2.968 7.559 0.000) 8.121 0.898 ( 2.968 7.559 0.000) 8.121 0.960 ( -0.949 12.554 0.000) 12.590 0.960 ( 0.949 12.554 0.000) 12.590 1.318 ( -4.561 4.711 0.000) 6.557 1.318 ( 4.561 4.711 0.000) 6.557 1.456 ( -5.910 5.001 0.000) 7.742 1.456 ( 5.910 5.001 0.000) 7.742 1.604 ( -12.274 3.732 0.000) 12.829 1.604 ( 12.274 3.732 0.000) 12.829 1.809 ( -2.570 4.555 0.000) 5.230 1.809 ( 2.570 4.555 0.000) 5.230 1.894 ( -3.147 9.227 0.000) 9.749 1.894 ( 3.147 9.227 0.000) 9.749 1.978 ( -0.521 2.275 0.000) 2.334 1.978 ( 0.521 2.275 0.000) 2.334 2.046 ( -7.074 8.293 0.000) 10.900 2.046 ( 7.074 8.293 0.000) 10.900 2.376 ( -7.309 3.047 0.000) 7.919 2.376 ( 7.309 3.047 0.000) 7.919 2.571 ( -9.590 -3.854 0.000) 10.335 2.571 ( 9.590 -3.854 0.000) 10.335 2.638 ( -6.027 -0.892 0.000) 6.093 2.638 ( 6.027 -0.892 0.000) 6.093 2.773 ( -3.684 5.204 0.000) 6.376 2.773 ( 3.684 5.204 0.000) 6.376 2.896 ( -6.412 0.249 0.000) 6.417 2.896 ( 6.412 0.249 0.000) 6.417 3.145 ( -6.178 6.156 0.000) 8.722 3.145 ( 6.178 6.156 0.000) 8.722 3.371 ( -1.935 -2.025 0.000) 2.800 3.371 ( 1.935 -2.025 0.000) 2.800 3.453 ( -5.207 1.451 0.000) 5.405 3.453 ( 5.207 1.451 0.000) 5.405 3.533 ( -4.191 -3.218 0.000) 5.284 3.533 ( 4.191 -3.218 0.000) 5.284 3.633 ( -7.119 3.471 0.000) 7.920 3.633 ( 7.119 3.471 0.000) 7.920 3.680 ( -3.404 4.667 0.000) 5.776 3.680 ( 3.404 4.667 0.000) 5.776 3.912 ( -7.200 -2.000 0.000) 7.473 3.912 ( 7.200 -2.000 0.000) 7.473 4.013 ( -3.676 0.012 0.000) 3.676 4.013 ( 3.676 0.012 0.000) 3.676 4.092 ( -0.885 5.808 0.000) 5.875 4.092 ( 0.885 5.808 0.000) 5.875 4.244 ( -0.703 5.849 0.000) 5.891 4.244 ( 0.703 5.849 0.000) 5.891 4.266 ( -1.797 0.684 0.000) 1.923 4.266 ( 1.797 0.684 0.000) 1.923 4.785 ( -1.404 -3.134 0.000) 3.434 4.785 ( 1.404 -3.134 0.000) 3.434 4.885 ( -6.148 -5.192 0.000) 8.047 4.885 ( 6.148 -5.192 0.000) 8.047 4.988 ( -2.818 -0.222 0.000) 2.826 4.988 ( 2.818 -0.222 0.000) 2.826 5.127 ( -3.122 -0.859 0.000) 3.238 5.127 ( 3.122 -0.859 0.000) 3.238 5.357 ( -0.764 -11.465 0.000) 11.491 5.357 ( 0.764 -11.465 0.000) 11.491 5.793 ( -1.351 7.560 0.000) 7.679 5.793 ( 1.351 7.560 0.000) 7.679 5.887 ( -5.052 10.275 0.000) 11.450 5.887 ( 5.052 10.275 0.000) 11.450 6.657 ( -3.339 -2.160 0.000) 3.976 6.657 ( 3.339 -2.160 0.000) 3.976 6.889 ( -4.684 -4.298 0.000) 6.357 6.889 ( 4.684 -4.298 0.000) 6.357 7.146 ( -0.786 -0.860 0.000) 1.165 7.146 ( 0.786 -0.860 0.000) 1.165 7.169 ( -1.807 -2.271 0.000) 2.902 7.169 ( 1.807 -2.271 0.000) 2.902 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.000 17.697 0.000) 17.697 0.813 ( 0.000 21.468 0.000) 21.468 1.266 ( 0.000 6.597 0.000) 6.597 1.421 ( 0.000 26.194 0.000) 26.194 1.491 ( 0.000 2.804 0.000) 2.804 1.507 ( 0.000 0.697 0.000) 0.697 1.525 ( 0.000 7.119 0.000) 7.119 1.684 ( 0.000 7.918 0.000) 7.918 1.685 ( 0.000 14.869 0.000) 14.869 1.790 ( 0.000 2.692 0.000) 2.692 1.817 ( 0.000 1.099 0.000) 1.099 1.853 ( 0.000 -1.102 0.000) 1.102 2.073 ( 0.000 1.872 0.000) 1.872 2.104 ( 0.000 12.553 0.000) 12.553 2.107 ( 0.000 7.470 0.000) 7.470 2.113 ( 0.000 4.842 0.000) 4.842 2.223 ( 0.000 18.701 0.000) 18.701 2.247 ( 0.000 8.836 0.000) 8.836 2.296 ( 0.000 3.109 0.000) 3.109 2.388 ( 0.000 5.872 0.000) 5.872 2.544 ( 0.000 -2.646 0.000) 2.646 2.709 ( 0.000 -4.898 0.000) 4.898 2.737 ( 0.000 11.724 0.000) 11.724 2.809 ( 0.000 6.895 0.000) 6.895 2.824 ( 0.000 10.666 0.000) 10.666 2.873 ( 0.000 -6.533 0.000) 6.533 2.981 ( 0.000 -2.295 0.000) 2.295 3.091 ( 0.000 14.445 0.000) 14.445 3.125 ( 0.000 -2.194 0.000) 2.194 3.193 ( 0.000 4.224 0.000) 4.224 3.280 ( 0.000 -7.170 0.000) 7.170 3.303 ( 0.000 6.860 0.000) 6.860 3.347 ( 0.000 -0.746 0.000) 0.746 3.436 ( 0.000 -5.444 0.000) 5.444 3.461 ( 0.000 7.788 0.000) 7.788 3.525 ( 0.000 -3.413 0.000) 3.413 3.738 ( 0.000 3.432 0.000) 3.432 3.772 ( 0.000 4.645 0.000) 4.645 3.773 ( 0.000 -1.340 0.000) 1.340 3.806 ( 0.000 9.117 0.000) 9.117 4.009 ( 0.000 -0.050 0.000) 0.050 4.041 ( 0.000 1.548 0.000) 1.548 4.075 ( 0.000 5.165 0.000) 5.165 4.085 ( 0.000 -2.366 0.000) 2.366 4.210 ( 0.000 -3.893 0.000) 3.893 4.232 ( 0.000 6.339 0.000) 6.339 4.240 ( 0.000 7.785 0.000) 7.785 4.289 ( 0.000 6.912 0.000) 6.912 4.403 ( 0.000 -3.040 0.000) 3.040 4.501 ( 0.000 -3.623 0.000) 3.623 4.505 ( 0.000 -2.648 0.000) 2.648 4.617 ( 0.000 -9.091 0.000) 9.091 4.629 ( 0.000 -0.005 0.000) 0.005 4.639 ( 0.000 -3.003 0.000) 3.003 4.918 ( 0.000 -3.051 0.000) 3.051 5.017 ( 0.000 -1.250 0.000) 1.250 5.023 ( 0.000 -1.673 0.000) 1.673 5.156 ( 0.000 -7.603 0.000) 7.603 5.197 ( 0.000 -0.906 0.000) 0.906 5.318 ( 0.000 5.497 0.000) 5.497 5.905 ( 0.000 6.640 0.000) 6.640 5.960 ( 0.000 5.225 0.000) 5.225 5.988 ( 0.000 7.186 0.000) 7.186 6.428 ( 0.000 -1.318 0.000) 1.318 6.534 ( 0.000 -1.874 0.000) 1.874 6.560 ( 0.000 -2.656 0.000) 2.656 6.684 ( 0.000 -2.788 0.000) 2.788 6.704 ( 0.000 -3.481 0.000) 3.481 7.104 ( 0.000 -0.682 0.000) 0.682 7.110 ( 0.000 -0.062 0.000) 0.062 7.167 ( 0.000 0.315 0.000) 0.315 7.173 ( 0.000 -0.756 0.000) 0.756 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 8.530 18.356 0.000) 20.241 0.913 ( 12.077 13.605 0.000) 18.192 1.257 ( -1.528 7.231 0.000) 7.391 1.375 ( -7.912 3.961 0.000) 8.848 1.488 ( -2.675 8.557 0.000) 8.965 1.498 ( -2.539 4.774 0.000) 5.408 1.540 ( 8.929 22.840 0.000) 24.523 1.622 ( -3.200 10.071 0.000) 10.567 1.626 ( -1.576 6.098 0.000) 6.299 1.833 ( 1.229 4.539 0.000) 4.703 1.848 ( 0.918 2.214 0.000) 2.397 1.877 ( 1.336 1.496 0.000) 2.005 2.030 ( -2.175 3.213 0.000) 3.880 2.038 ( -2.822 8.152 0.000) 8.627 2.113 ( -0.140 10.882 0.000) 10.883 2.158 ( 1.485 4.916 0.000) 5.136 2.216 ( 1.488 13.040 0.000) 13.125 2.312 ( 0.231 3.514 0.000) 3.522 2.361 ( 7.030 11.481 0.000) 13.462 2.405 ( 2.451 5.528 0.000) 6.047 2.597 ( 1.352 -3.847 0.000) 4.078 2.656 ( -6.534 10.790 0.000) 12.614 2.666 ( -0.990 -5.371 0.000) 5.462 2.716 ( -5.377 7.659 0.000) 9.358 2.739 ( -4.896 0.126 0.000) 4.898 2.867 ( 1.972 9.689 0.000) 9.887 3.064 ( -4.691 3.297 0.000) 5.734 3.092 ( -10.788 2.435 0.000) 11.059 3.186 ( 9.240 -1.512 0.000) 9.363 3.190 ( 3.972 8.705 0.000) 9.569 3.248 ( 6.806 -1.738 0.000) 7.024 3.324 ( 3.311 -5.674 0.000) 6.570 3.380 ( 2.150 1.017 0.000) 2.378 3.404 ( 0.260 0.931 0.000) 0.966 3.453 ( -0.762 3.613 0.000) 3.692 3.632 ( -3.112 -2.174 0.000) 3.796 3.697 ( -2.597 6.095 0.000) 6.625 3.734 ( 3.858 0.704 0.000) 3.922 3.794 ( -0.758 6.925 0.000) 6.966 3.837 ( 2.232 0.127 0.000) 2.236 3.935 ( -6.640 4.993 0.000) 8.308 3.969 ( -7.105 3.309 0.000) 7.838 4.027 ( -1.425 -0.613 0.000) 1.551 4.073 ( -1.598 -0.177 0.000) 1.607 4.123 ( -2.883 -2.523 0.000) 3.831 4.225 ( -1.579 4.895 0.000) 5.144 4.248 ( 1.094 6.017 0.000) 6.116 4.301 ( 2.467 5.025 0.000) 5.598 4.332 ( -3.565 -0.900 0.000) 3.677 4.515 ( -7.248 2.014 0.000) 7.522 4.585 ( 5.584 -5.874 0.000) 8.104 4.600 ( 6.685 -5.493 0.000) 8.652 4.698 ( 3.856 -0.832 0.000) 3.944 4.801 ( 8.668 -5.835 0.000) 10.449 4.911 ( 1.745 -2.853 0.000) 3.344 5.010 ( -1.145 -1.131 0.000) 1.609 5.064 ( -5.169 -2.827 0.000) 5.891 5.090 ( 4.798 -4.993 0.000) 6.925 5.227 ( 0.160 -3.216 0.000) 3.220 5.273 ( -4.464 4.405 0.000) 6.272 5.920 ( 1.332 6.702 0.000) 6.833 5.979 ( -0.871 7.123 0.000) 7.176 5.980 ( 2.049 5.660 0.000) 6.020 6.224 ( -10.493 3.995 0.000) 11.228 6.552 ( 1.638 -2.488 0.000) 2.979 6.648 ( -1.068 -4.355 0.000) 4.484 6.721 ( 3.108 -3.535 0.000) 4.707 6.750 ( 4.909 -6.122 0.000) 7.847 7.101 ( 0.397 -0.364 0.000) 0.538 7.124 ( 0.952 -0.050 0.000) 0.954 7.156 ( -1.001 0.133 0.000) 1.010 7.165 ( -0.740 -0.665 0.000) 0.995 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -3.126 11.426 0.000) 11.846 1.090 ( 3.126 11.426 0.000) 11.846 1.207 ( -4.343 10.426 0.000) 11.295 1.207 ( 4.343 10.426 0.000) 11.295 1.452 ( -0.849 7.042 0.000) 7.093 1.452 ( 0.849 7.042 0.000) 7.093 1.590 ( -0.275 6.969 0.000) 6.974 1.590 ( 0.275 6.969 0.000) 6.974 1.774 ( -7.935 12.195 0.000) 14.549 1.774 ( 7.935 12.195 0.000) 14.549 1.876 ( -1.598 2.381 0.000) 2.868 1.876 ( 1.598 2.381 0.000) 2.868 2.009 ( -0.319 4.535 0.000) 4.547 2.009 ( 0.319 4.535 0.000) 4.547 2.134 ( -2.633 9.226 0.000) 9.595 2.134 ( 2.633 9.226 0.000) 9.595 2.269 ( -3.210 9.964 0.000) 10.468 2.269 ( 3.210 9.964 0.000) 10.468 2.499 ( -5.552 -1.172 0.000) 5.674 2.499 ( 5.552 -1.172 0.000) 5.674 2.513 ( -6.989 10.423 0.000) 12.549 2.513 ( 6.989 10.423 0.000) 12.549 2.663 ( -1.571 3.222 0.000) 3.584 2.663 ( 1.571 3.222 0.000) 3.584 2.809 ( -9.080 -0.621 0.000) 9.101 2.809 ( 9.080 -0.621 0.000) 9.101 2.975 ( -2.741 5.870 0.000) 6.479 2.975 ( 2.741 5.870 0.000) 6.479 3.266 ( -0.941 4.477 0.000) 4.575 3.266 ( 0.941 4.477 0.000) 4.575 3.371 ( -3.388 1.181 0.000) 3.588 3.371 ( 3.388 1.181 0.000) 3.588 3.411 ( -3.236 -3.542 0.000) 4.798 3.411 ( 3.236 -3.542 0.000) 4.798 3.503 ( -7.175 0.635 0.000) 7.203 3.503 ( 7.175 0.635 0.000) 7.203 3.695 ( -5.483 2.322 0.000) 5.955 3.695 ( 5.483 2.322 0.000) 5.955 3.822 ( -3.391 7.332 0.000) 8.078 3.822 ( 3.391 7.332 0.000) 8.078 3.888 ( -7.602 -0.194 0.000) 7.605 3.888 ( 7.602 -0.194 0.000) 7.605 4.014 ( -4.749 0.360 0.000) 4.763 4.014 ( 4.749 0.360 0.000) 4.763 4.167 ( -3.701 0.257 0.000) 3.710 4.167 ( 3.701 0.257 0.000) 3.710 4.277 ( -1.729 4.569 0.000) 4.885 4.277 ( 1.729 4.569 0.000) 4.885 4.380 ( -5.026 3.810 0.000) 6.307 4.380 ( 5.026 3.810 0.000) 6.307 4.678 ( -0.898 -7.245 0.000) 7.301 4.678 ( 0.898 -7.245 0.000) 7.301 4.780 ( -4.354 -4.299 0.000) 6.119 4.780 ( 4.354 -4.299 0.000) 6.119 4.992 ( -0.260 1.120 0.000) 1.150 4.992 ( 0.260 1.120 0.000) 1.150 5.099 ( -8.266 -4.875 0.000) 9.597 5.099 ( 8.266 -4.875 0.000) 9.597 5.200 ( -1.723 -0.225 0.000) 1.738 5.200 ( 1.723 -0.225 0.000) 1.738 5.953 ( -1.573 6.907 0.000) 7.083 5.953 ( 1.573 6.907 0.000) 7.083 6.056 ( -5.609 5.910 0.000) 8.148 6.056 ( 5.609 5.910 0.000) 8.148 6.599 ( -2.702 -3.342 0.000) 4.298 6.599 ( 2.702 -3.342 0.000) 4.298 6.782 ( -1.687 -5.654 0.000) 5.900 6.782 ( 1.687 -5.654 0.000) 5.900 7.126 ( -1.697 -0.464 0.000) 1.759 7.126 ( 1.697 -0.464 0.000) 1.759 7.146 ( -1.053 -0.087 0.000) 1.056 7.146 ( 1.053 -0.087 0.000) 1.056 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 16.754 0.000) 16.754 1.250 ( 0.000 20.473 0.000) 20.473 1.424 ( 0.000 8.447 0.000) 8.447 1.487 ( 0.000 -1.339 0.000) 1.339 1.566 ( 0.000 4.734 0.000) 4.734 1.676 ( 0.000 7.321 0.000) 7.321 1.734 ( 0.000 8.201 0.000) 8.201 1.849 ( 0.000 2.129 0.000) 2.129 1.869 ( 0.000 3.170 0.000) 3.170 1.885 ( 0.000 4.805 0.000) 4.805 1.944 ( 0.000 9.105 0.000) 9.105 1.958 ( 0.000 13.684 0.000) 13.684 2.113 ( 0.000 2.279 0.000) 2.279 2.221 ( 0.000 6.419 0.000) 6.419 2.271 ( 0.000 8.278 0.000) 8.278 2.379 ( 0.000 10.100 0.000) 10.100 2.389 ( 0.000 6.007 0.000) 6.007 2.409 ( 0.000 5.747 0.000) 5.747 2.503 ( 0.000 5.023 0.000) 5.023 2.518 ( 0.000 1.245 0.000) 1.245 2.556 ( 0.000 7.787 0.000) 7.787 2.613 ( 0.000 2.996 0.000) 2.996 2.783 ( 0.000 -2.955 0.000) 2.955 2.906 ( 0.000 -5.272 0.000) 5.272 2.927 ( 0.000 4.460 0.000) 4.460 2.982 ( 0.000 10.000 0.000) 10.000 3.012 ( 0.000 5.978 0.000) 5.978 3.113 ( 0.000 2.101 0.000) 2.101 3.141 ( 0.000 -5.621 0.000) 5.621 3.280 ( 0.000 -4.449 0.000) 4.449 3.310 ( 0.000 9.124 0.000) 9.124 3.352 ( 0.000 6.026 0.000) 6.026 3.362 ( 0.000 -0.661 0.000) 0.661 3.425 ( 0.000 6.574 0.000) 6.574 3.508 ( 0.000 2.266 0.000) 2.266 3.615 ( 0.000 5.491 0.000) 5.491 3.802 ( 0.000 4.790 0.000) 4.790 3.828 ( 0.000 3.295 0.000) 3.295 3.842 ( 0.000 4.367 0.000) 4.367 3.921 ( 0.000 0.524 0.000) 0.524 4.007 ( 0.000 -0.217 0.000) 0.217 4.050 ( 0.000 -0.037 0.000) 0.037 4.088 ( 0.000 0.738 0.000) 0.738 4.123 ( 0.000 -1.178 0.000) 1.178 4.136 ( 0.000 -2.029 0.000) 2.029 4.297 ( 0.000 -0.292 0.000) 0.292 4.324 ( 0.000 -2.569 0.000) 2.569 4.369 ( 0.000 -2.313 0.000) 2.313 4.396 ( 0.000 4.783 0.000) 4.783 4.417 ( 0.000 -2.953 0.000) 2.953 4.432 ( 0.000 -5.328 0.000) 5.328 4.490 ( 0.000 2.022 0.000) 2.022 4.624 ( 0.000 1.447 0.000) 1.447 4.653 ( 0.000 2.249 0.000) 2.249 4.796 ( 0.000 -6.847 0.000) 6.847 4.994 ( 0.000 -1.039 0.000) 1.039 5.048 ( 0.000 4.540 0.000) 4.540 5.139 ( 0.000 5.145 0.000) 5.145 5.240 ( 0.000 4.863 0.000) 4.863 5.418 ( 0.000 4.103 0.000) 4.103 5.997 ( 0.000 2.033 0.000) 2.033 6.024 ( 0.000 0.917 0.000) 0.917 6.090 ( 0.000 2.489 0.000) 2.489 6.377 ( 0.000 -3.913 0.000) 3.913 6.495 ( 0.000 -1.865 0.000) 1.865 6.502 ( 0.000 -2.845 0.000) 2.845 6.619 ( 0.000 -3.470 0.000) 3.470 6.627 ( 0.000 -3.941 0.000) 3.941 7.114 ( 0.000 1.786 0.000) 1.786 7.125 ( 0.000 1.607 0.000) 1.607 7.179 ( 0.000 1.362 0.000) 1.362 7.190 ( 0.000 1.959 0.000) 1.959 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 7.407 13.932 0.000) 15.779 1.296 ( 3.823 18.019 0.000) 18.420 1.428 ( 0.228 8.780 0.000) 8.783 1.455 ( -2.682 4.347 0.000) 5.108 1.568 ( 0.303 3.029 0.000) 3.044 1.671 ( -3.015 8.845 0.000) 9.345 1.723 ( -0.313 5.939 0.000) 5.948 1.802 ( -4.565 6.821 0.000) 8.208 1.874 ( 0.644 2.370 0.000) 2.456 1.874 ( 3.898 4.131 0.000) 5.679 1.968 ( 0.975 11.658 0.000) 11.699 2.012 ( 2.812 7.139 0.000) 7.673 2.123 ( 1.083 5.601 0.000) 5.705 2.208 ( -4.670 7.922 0.000) 9.197 2.237 ( 1.001 4.287 0.000) 4.403 2.309 ( -4.390 5.477 0.000) 7.020 2.383 ( -0.017 3.755 0.000) 3.755 2.434 ( -0.436 8.231 0.000) 8.243 2.493 ( 0.350 0.162 0.000) 0.386 2.536 ( 2.253 6.696 0.000) 7.065 2.586 ( 4.366 -0.753 0.000) 4.431 2.689 ( 5.734 11.185 0.000) 12.569 2.769 ( -0.385 3.391 0.000) 3.413 2.833 ( -6.572 3.903 0.000) 7.644 2.883 ( -8.113 7.347 0.000) 10.945 3.037 ( 0.276 4.672 0.000) 4.681 3.047 ( 6.100 -5.494 0.000) 8.210 3.119 ( -10.451 1.710 0.000) 10.590 3.185 ( 7.726 2.271 0.000) 8.053 3.228 ( 5.917 -1.237 0.000) 6.045 3.241 ( 1.339 1.062 0.000) 1.709 3.363 ( 2.204 1.435 0.000) 2.630 3.375 ( -0.574 8.788 0.000) 8.807 3.483 ( -0.560 3.798 0.000) 3.839 3.566 ( -4.527 5.425 0.000) 7.066 3.600 ( 3.276 0.245 0.000) 3.285 3.765 ( 2.014 3.065 0.000) 3.668 3.832 ( -2.061 5.660 0.000) 6.024 3.843 ( -6.049 0.536 0.000) 6.072 3.875 ( -0.626 0.055 0.000) 0.628 3.985 ( -4.315 -0.883 0.000) 4.404 4.010 ( 0.043 -2.362 0.000) 2.363 4.034 ( -4.021 2.462 0.000) 4.714 4.060 ( -4.773 -1.832 0.000) 5.112 4.107 ( 2.845 3.216 0.000) 4.294 4.257 ( -2.475 0.732 0.000) 2.581 4.320 ( 1.777 0.148 0.000) 1.783 4.347 ( 0.547 0.124 0.000) 0.561 4.394 ( -0.435 3.385 0.000) 3.413 4.489 ( 2.185 -3.091 0.000) 3.786 4.489 ( 1.177 -2.428 0.000) 2.699 4.567 ( -2.942 2.647 0.000) 3.958 4.642 ( 8.011 -7.772 0.000) 11.162 4.690 ( 1.921 0.409 0.000) 1.964 4.827 ( 4.914 -4.019 0.000) 6.348 5.005 ( 0.312 -1.810 0.000) 1.837 5.058 ( 0.915 4.183 0.000) 4.282 5.109 ( -2.192 6.273 0.000) 6.645 5.252 ( 0.790 4.782 0.000) 4.847 5.370 ( -4.235 4.700 0.000) 6.326 6.013 ( 1.452 2.094 0.000) 2.548 6.049 ( 2.429 1.036 0.000) 2.641 6.079 ( -1.015 2.393 0.000) 2.599 6.255 ( -7.267 -0.765 0.000) 7.307 6.500 ( 0.739 -2.361 0.000) 2.474 6.557 ( 0.380 -4.308 0.000) 4.324 6.640 ( 2.108 -4.802 0.000) 5.244 6.643 ( 1.814 -4.000 0.000) 4.392 7.116 ( 0.588 1.912 0.000) 2.000 7.140 ( 1.072 1.659 0.000) 1.975 7.170 ( -0.933 1.494 0.000) 1.762 7.180 ( -0.794 1.884 0.000) 2.044 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -3.577 11.574 0.000) 12.114 1.333 ( 3.577 11.574 0.000) 12.114 1.417 ( -0.866 9.836 0.000) 9.874 1.417 ( 0.866 9.836 0.000) 9.874 1.593 ( -2.621 7.053 0.000) 7.524 1.593 ( 2.621 7.053 0.000) 7.524 1.733 ( -1.612 7.088 0.000) 7.269 1.733 ( 1.612 7.088 0.000) 7.269 1.899 ( -1.241 1.193 0.000) 1.721 1.899 ( 1.241 1.193 0.000) 1.721 2.028 ( -1.818 9.712 0.000) 9.880 2.028 ( 1.818 9.712 0.000) 9.880 2.141 ( -0.897 8.069 0.000) 8.119 2.141 ( 0.897 8.069 0.000) 8.119 2.254 ( -1.062 2.849 0.000) 3.041 2.254 ( 1.062 2.849 0.000) 3.041 2.403 ( -1.724 3.849 0.000) 4.217 2.403 ( 1.724 3.849 0.000) 4.217 2.534 ( -3.014 4.829 0.000) 5.693 2.534 ( 3.014 4.829 0.000) 5.693 2.700 ( -4.829 2.476 0.000) 5.427 2.700 ( 4.829 2.476 0.000) 5.427 2.760 ( -2.548 3.871 0.000) 4.634 2.760 ( 2.548 3.871 0.000) 4.634 2.869 ( -10.385 10.121 0.000) 14.501 2.869 ( 10.385 10.121 0.000) 14.501 3.072 ( -0.853 2.054 0.000) 2.224 3.072 ( 0.853 2.054 0.000) 2.224 3.322 ( -5.691 1.442 0.000) 5.871 3.322 ( 5.691 1.442 0.000) 5.871 3.340 ( -1.491 0.893 0.000) 1.738 3.340 ( 1.491 0.893 0.000) 1.738 3.437 ( -0.696 2.269 0.000) 2.374 3.437 ( 0.696 2.269 0.000) 2.374 3.521 ( -9.491 0.862 0.000) 9.530 3.521 ( 9.491 0.862 0.000) 9.530 3.734 ( -4.072 1.938 0.000) 4.509 3.734 ( 4.072 1.938 0.000) 4.509 3.912 ( -7.435 2.587 0.000) 7.872 3.912 ( 7.435 2.587 0.000) 7.872 3.937 ( -3.904 2.879 0.000) 4.851 3.937 ( 3.904 2.879 0.000) 4.851 4.005 ( -1.241 -1.424 0.000) 1.889 4.005 ( 1.241 -1.424 0.000) 1.889 4.187 ( -3.942 2.124 0.000) 4.478 4.187 ( 3.942 2.124 0.000) 4.478 4.358 ( -1.370 2.006 0.000) 2.429 4.358 ( 1.370 2.006 0.000) 2.429 4.417 ( -3.938 -0.265 0.000) 3.947 4.417 ( 3.938 -0.265 0.000) 3.947 4.544 ( -0.759 -3.410 0.000) 3.494 4.544 ( 0.759 -3.410 0.000) 3.494 4.707 ( -0.526 -2.580 0.000) 2.633 4.707 ( 0.526 -2.580 0.000) 2.633 4.972 ( -4.947 -4.824 0.000) 6.910 4.972 ( 4.947 -4.824 0.000) 6.910 5.073 ( -0.831 6.014 0.000) 6.071 5.073 ( 0.831 6.014 0.000) 6.071 5.282 ( -2.912 5.899 0.000) 6.579 5.282 ( 2.912 5.899 0.000) 6.579 6.049 ( -1.771 2.222 0.000) 2.841 6.049 ( 1.771 2.222 0.000) 2.841 6.126 ( -4.953 0.865 0.000) 5.028 6.126 ( 4.953 0.865 0.000) 5.028 6.529 ( -1.860 -3.249 0.000) 3.744 6.529 ( 1.860 -3.249 0.000) 3.744 6.669 ( -0.149 -5.218 0.000) 5.221 6.669 ( 0.149 -5.218 0.000) 5.221 7.141 ( -1.596 1.867 0.000) 2.456 7.141 ( 1.596 1.867 0.000) 2.456 7.162 ( -0.961 1.696 0.000) 1.949 7.162 ( 0.961 1.696 0.000) 1.949 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 0.000 15.575 0.000) 15.575 1.498 ( 0.000 2.887 0.000) 2.887 1.593 ( 0.000 7.604 0.000) 7.604 1.620 ( 0.000 14.005 0.000) 14.005 1.682 ( 0.000 6.873 0.000) 6.873 1.805 ( 0.000 4.883 0.000) 4.883 1.879 ( 0.000 5.880 0.000) 5.880 1.907 ( 0.000 3.599 0.000) 3.599 1.924 ( 0.000 2.013 0.000) 2.013 1.984 ( 0.000 3.691 0.000) 3.691 2.049 ( 0.000 1.452 0.000) 1.452 2.133 ( 0.000 3.817 0.000) 3.817 2.183 ( 0.000 4.961 0.000) 4.961 2.372 ( 0.000 -1.795 0.000) 1.795 2.381 ( 0.000 8.730 0.000) 8.730 2.390 ( 0.000 -3.442 0.000) 3.442 2.450 ( 0.000 4.312 0.000) 4.312 2.537 ( 0.000 7.781 0.000) 7.781 2.593 ( 0.000 3.763 0.000) 3.763 2.618 ( 0.000 4.649 0.000) 4.649 2.703 ( 0.000 -2.820 0.000) 2.820 2.744 ( 0.000 4.685 0.000) 4.685 2.747 ( 0.000 4.464 0.000) 4.464 2.811 ( 0.000 2.112 0.000) 2.112 2.988 ( 0.000 -4.589 0.000) 4.589 3.003 ( 0.000 3.542 0.000) 3.542 3.089 ( 0.000 1.648 0.000) 1.648 3.114 ( 0.000 -4.250 0.000) 4.250 3.136 ( 0.000 2.736 0.000) 2.736 3.330 ( 0.000 -3.767 0.000) 3.767 3.343 ( 0.000 13.087 0.000) 13.087 3.432 ( 0.000 5.808 0.000) 5.808 3.516 ( 0.000 -0.598 0.000) 0.598 3.575 ( 0.000 13.517 0.000) 13.517 3.590 ( 0.000 2.936 0.000) 2.936 3.640 ( 0.000 -3.060 0.000) 3.060 3.778 ( 0.000 -7.185 0.000) 7.185 3.852 ( 0.000 -4.815 0.000) 4.815 3.919 ( 0.000 0.088 0.000) 0.088 3.978 ( 0.000 5.784 0.000) 5.784 4.010 ( 0.000 -5.956 0.000) 5.956 4.029 ( 0.000 1.288 0.000) 1.288 4.058 ( 0.000 0.736 0.000) 0.736 4.070 ( 0.000 1.544 0.000) 1.544 4.168 ( 0.000 4.863 0.000) 4.863 4.252 ( 0.000 -3.055 0.000) 3.055 4.257 ( 0.000 -1.853 0.000) 1.853 4.271 ( 0.000 -1.850 0.000) 1.850 4.415 ( 0.000 0.218 0.000) 0.218 4.422 ( 0.000 2.562 0.000) 2.562 4.479 ( 0.000 2.403 0.000) 2.403 4.558 ( 0.000 3.866 0.000) 3.866 4.684 ( 0.000 3.824 0.000) 3.824 4.704 ( 0.000 -2.567 0.000) 2.567 4.712 ( 0.000 3.176 0.000) 3.176 4.962 ( 0.000 -2.598 0.000) 2.598 5.201 ( 0.000 9.661 0.000) 9.661 5.300 ( 0.000 9.510 0.000) 9.510 5.374 ( 0.000 7.607 0.000) 7.607 5.493 ( 0.000 3.382 0.000) 3.382 5.989 ( 0.000 -2.563 0.000) 2.563 6.001 ( 0.000 -2.960 0.000) 2.960 6.093 ( 0.000 -1.837 0.000) 1.837 6.267 ( 0.000 -6.622 0.000) 6.622 6.449 ( 0.000 -2.086 0.000) 2.086 6.461 ( 0.000 -1.349 0.000) 1.349 6.547 ( 0.000 -3.763 0.000) 3.763 6.547 ( 0.000 -3.347 0.000) 3.347 7.168 ( 0.000 3.028 0.000) 3.028 7.171 ( 0.000 2.677 0.000) 2.677 7.223 ( 0.000 2.603 0.000) 2.603 7.239 ( 0.000 2.493 0.000) 2.493 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 3.259 12.758 0.000) 13.168 1.525 ( 2.434 4.123 0.000) 4.788 1.599 ( 0.386 7.636 0.000) 7.646 1.629 ( -2.218 11.564 0.000) 11.775 1.669 ( 2.223 7.391 0.000) 7.718 1.827 ( -2.172 5.826 0.000) 6.218 1.849 ( 0.528 6.026 0.000) 6.049 1.905 ( -1.766 3.350 0.000) 3.787 1.935 ( 1.029 2.322 0.000) 2.539 1.936 ( -2.282 2.752 0.000) 3.575 2.103 ( 3.093 1.640 0.000) 3.501 2.131 ( 1.374 4.262 0.000) 4.478 2.244 ( 4.937 6.138 0.000) 7.877 2.291 ( -4.010 -0.592 0.000) 4.053 2.351 ( -1.922 1.317 0.000) 2.330 2.367 ( -1.424 8.062 0.000) 8.187 2.466 ( -3.366 4.087 0.000) 5.295 2.499 ( 2.748 2.779 0.000) 3.908 2.609 ( -1.679 4.322 0.000) 4.637 2.626 ( -1.939 5.486 0.000) 5.818 2.673 ( 3.628 6.406 0.000) 7.362 2.838 ( 4.264 4.060 0.000) 5.888 2.857 ( 6.486 1.767 0.000) 6.723 2.887 ( -5.721 1.774 0.000) 5.990 2.903 ( 9.194 -4.650 0.000) 10.303 2.940 ( -12.464 0.873 0.000) 12.494 3.026 ( 0.926 -2.546 0.000) 2.709 3.134 ( 2.072 -5.108 0.000) 5.512 3.145 ( -1.404 0.905 0.000) 1.670 3.298 ( 1.111 2.917 0.000) 3.122 3.394 ( 5.430 13.586 0.000) 14.631 3.507 ( -4.616 1.411 0.000) 4.827 3.524 ( 0.157 1.490 0.000) 1.498 3.528 ( -4.095 7.990 0.000) 8.978 3.595 ( 6.602 -2.073 0.000) 6.920 3.616 ( -2.281 0.399 0.000) 2.315 3.812 ( 2.560 -5.088 0.000) 5.696 3.830 ( -10.932 1.383 0.000) 11.019 3.863 ( 0.764 -3.991 0.000) 4.064 3.887 ( -1.487 5.298 0.000) 5.503 3.948 ( -4.816 -0.047 0.000) 4.816 3.983 ( -2.463 -5.399 0.000) 5.935 4.024 ( -0.060 3.329 0.000) 3.330 4.074 ( -1.238 2.200 0.000) 2.525 4.192 ( 2.062 4.766 0.000) 5.193 4.266 ( 0.748 0.385 0.000) 0.842 4.295 ( 1.958 -1.584 0.000) 2.518 4.334 ( 2.926 -0.166 0.000) 2.931 4.398 ( -1.710 -0.667 0.000) 1.835 4.474 ( 3.806 2.214 0.000) 4.404 4.524 ( -3.026 3.282 0.000) 4.464 4.560 ( 7.244 -0.793 0.000) 7.287 4.638 ( -3.668 3.948 0.000) 5.389 4.717 ( -0.220 1.853 0.000) 1.866 4.764 ( 5.136 -2.544 0.000) 5.731 4.952 ( -1.400 -3.403 0.000) 3.680 5.213 ( 1.119 9.758 0.000) 9.822 5.282 ( -1.577 9.813 0.000) 9.939 5.384 ( 0.890 7.414 0.000) 7.467 5.464 ( -2.388 4.558 0.000) 5.146 6.006 ( 1.525 -2.535 0.000) 2.958 6.026 ( 2.381 -3.063 0.000) 3.879 6.080 ( -1.260 -2.050 0.000) 2.406 6.197 ( -5.006 -4.715 0.000) 6.877 6.460 ( 0.138 -1.528 0.000) 1.535 6.480 ( 0.975 -3.011 0.000) 3.165 6.549 ( 0.766 -4.008 0.000) 4.080 6.562 ( 0.968 -3.746 0.000) 3.869 7.171 ( 0.658 3.046 0.000) 3.116 7.187 ( 1.036 2.624 0.000) 2.821 7.216 ( -0.691 2.640 0.000) 2.729 7.229 ( -0.862 2.563 0.000) 2.704 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -3.249 8.799 0.000) 9.380 1.551 ( 3.249 8.799 0.000) 9.380 1.587 ( -1.526 7.282 0.000) 7.440 1.587 ( 1.526 7.282 0.000) 7.440 1.746 ( -4.161 7.457 0.000) 8.539 1.746 ( 4.161 7.457 0.000) 8.539 1.872 ( -0.994 5.866 0.000) 5.950 1.872 ( 0.994 5.866 0.000) 5.950 1.918 ( -0.707 0.623 0.000) 0.942 1.918 ( 0.707 0.623 0.000) 0.942 2.154 ( -1.454 2.332 0.000) 2.748 2.154 ( 1.454 2.332 0.000) 2.748 2.304 ( -4.400 6.304 0.000) 7.688 2.304 ( 4.400 6.304 0.000) 7.688 2.326 ( -1.634 5.632 0.000) 5.865 2.326 ( 1.634 5.632 0.000) 5.865 2.458 ( -3.283 2.530 0.000) 4.145 2.458 ( 3.283 2.530 0.000) 4.145 2.653 ( -5.307 6.577 0.000) 8.451 2.653 ( 5.307 6.577 0.000) 8.451 2.698 ( -7.184 -0.764 0.000) 7.224 2.698 ( 7.184 -0.764 0.000) 7.224 2.855 ( -0.670 5.305 0.000) 5.347 2.855 ( 0.670 5.305 0.000) 5.347 3.008 ( -7.105 -0.874 0.000) 7.159 3.008 ( 7.105 -0.874 0.000) 7.159 3.038 ( -2.199 -0.325 0.000) 2.223 3.038 ( 2.199 -0.325 0.000) 2.223 3.274 ( -10.823 -7.055 0.000) 12.919 3.274 ( 10.823 -7.055 0.000) 12.919 3.421 ( -5.244 3.416 0.000) 6.258 3.421 ( 5.244 3.416 0.000) 6.258 3.552 ( -1.780 7.782 0.000) 7.983 3.552 ( 1.780 7.782 0.000) 7.983 3.572 ( -5.652 5.401 0.000) 7.817 3.572 ( 5.652 5.401 0.000) 7.817 3.775 ( -5.939 2.713 0.000) 6.529 3.775 ( 5.939 2.713 0.000) 6.529 3.897 ( -0.960 -5.102 0.000) 5.191 3.897 ( 0.960 -5.102 0.000) 5.191 3.913 ( -2.195 -4.858 0.000) 5.331 3.913 ( 2.196 -4.858 0.000) 5.331 4.036 ( -1.524 5.184 0.000) 5.403 4.036 ( 1.524 5.184 0.000) 5.403 4.241 ( -2.365 3.047 0.000) 3.857 4.241 ( 2.365 3.047 0.000) 3.857 4.339 ( -2.032 -1.757 0.000) 2.687 4.339 ( 2.032 -1.757 0.000) 2.687 4.439 ( -4.769 2.753 0.000) 5.506 4.439 ( 4.769 2.753 0.000) 5.506 4.556 ( -3.971 2.835 0.000) 4.879 4.556 ( 3.971 2.835 0.000) 4.879 4.681 ( -3.596 -0.308 0.000) 3.609 4.681 ( 3.596 -0.308 0.000) 3.609 4.884 ( -5.222 -4.049 0.000) 6.607 4.884 ( 5.222 -4.049 0.000) 6.607 5.244 ( -1.804 9.957 0.000) 10.119 5.244 ( 1.804 9.957 0.000) 10.119 5.413 ( -2.052 6.641 0.000) 6.951 5.413 ( 2.052 6.641 0.000) 6.951 6.045 ( -1.946 -2.394 0.000) 3.085 6.045 ( 1.946 -2.394 0.000) 3.085 6.097 ( -4.283 -3.452 0.000) 5.501 6.097 ( 4.283 -3.452 0.000) 5.501 6.472 ( -0.945 -2.170 0.000) 2.367 6.472 ( 0.945 -2.170 0.000) 2.367 6.570 ( -0.452 -4.374 0.000) 4.397 6.570 ( 0.452 -4.374 0.000) 4.397 7.193 ( -1.320 2.905 0.000) 3.191 7.193 ( 1.320 2.905 0.000) 3.191 7.209 ( -1.002 2.563 0.000) 2.752 7.209 ( 1.002 2.563 0.000) 2.752 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 0.000 7.170 0.000) 7.170 1.710 ( 0.000 8.152 0.000) 8.152 1.755 ( 0.000 10.642 0.000) 10.642 1.771 ( 0.000 3.863 0.000) 3.863 1.858 ( 0.000 6.078 0.000) 6.078 1.862 ( 0.000 0.347 0.000) 0.347 1.945 ( 0.000 -0.024 0.000) 0.024 1.965 ( 0.000 2.285 0.000) 2.285 1.989 ( 0.000 4.038 0.000) 4.038 2.022 ( 0.000 0.232 0.000) 0.232 2.026 ( 0.000 -2.562 0.000) 2.562 2.139 ( 0.000 -2.560 0.000) 2.560 2.314 ( 0.000 -1.625 0.000) 1.625 2.321 ( 0.000 8.080 0.000) 8.080 2.364 ( 0.000 1.451 0.000) 1.451 2.514 ( 0.000 -8.790 0.000) 8.790 2.520 ( 0.000 -0.975 0.000) 0.975 2.548 ( 0.000 6.241 0.000) 6.241 2.624 ( 0.000 -0.922 0.000) 0.922 2.630 ( 0.000 -1.131 0.000) 1.131 2.667 ( 0.000 3.864 0.000) 3.864 2.781 ( 0.000 -2.490 0.000) 2.490 2.912 ( 0.000 10.018 0.000) 10.018 2.959 ( 0.000 3.417 0.000) 3.417 2.994 ( 0.000 10.765 0.000) 10.765 3.091 ( 0.000 3.682 0.000) 3.682 3.095 ( 0.000 5.171 0.000) 5.171 3.126 ( 0.000 2.470 0.000) 2.470 3.204 ( 0.000 4.744 0.000) 4.744 3.233 ( 0.000 -5.251 0.000) 5.251 3.485 ( 0.000 -1.606 0.000) 1.606 3.487 ( 0.000 -10.070 0.000) 10.070 3.522 ( 0.000 -7.812 0.000) 7.812 3.530 ( 0.000 3.532 0.000) 3.532 3.560 ( 0.000 -3.793 0.000) 3.793 3.633 ( 0.000 -7.130 0.000) 7.130 3.701 ( 0.000 10.556 0.000) 10.556 3.738 ( 0.000 -11.758 0.000) 11.758 3.794 ( 0.000 -10.779 0.000) 10.779 3.903 ( 0.000 6.359 0.000) 6.359 4.041 ( 0.000 0.406 0.000) 0.406 4.142 ( 0.000 6.728 0.000) 6.728 4.143 ( 0.000 6.217 0.000) 6.217 4.202 ( 0.000 -4.913 0.000) 4.913 4.205 ( 0.000 7.023 0.000) 7.023 4.268 ( 0.000 2.715 0.000) 2.715 4.274 ( 0.000 3.945 0.000) 3.945 4.292 ( 0.000 5.346 0.000) 5.346 4.417 ( 0.000 -0.591 0.000) 0.591 4.471 ( 0.000 0.189 0.000) 0.189 4.505 ( 0.000 1.871 0.000) 1.871 4.640 ( 0.000 4.167 0.000) 4.167 4.652 ( 0.000 -3.004 0.000) 3.004 4.757 ( 0.000 2.844 0.000) 2.844 4.768 ( 0.000 1.949 0.000) 1.949 4.875 ( 0.000 -5.744 0.000) 5.744 5.412 ( 0.000 9.988 0.000) 9.988 5.497 ( 0.000 9.027 0.000) 9.027 5.533 ( 0.000 7.343 0.000) 7.343 5.559 ( 0.000 2.717 0.000) 2.717 5.906 ( 0.000 -5.059 0.000) 5.059 5.913 ( 0.000 -5.179 0.000) 5.179 6.036 ( 0.000 -3.038 0.000) 3.038 6.119 ( 0.000 -7.210 0.000) 7.210 6.422 ( 0.000 -0.457 0.000) 0.457 6.443 ( 0.000 -0.318 0.000) 0.318 6.477 ( 0.000 -2.907 0.000) 2.907 6.487 ( 0.000 -2.433 0.000) 2.433 7.222 ( 0.000 1.976 0.000) 1.976 7.223 ( 0.000 2.037 0.000) 2.037 7.272 ( 0.000 1.960 0.000) 1.960 7.282 ( 0.000 1.522 0.000) 1.522 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 1.777 5.831 0.000) 6.095 1.707 ( -1.050 9.512 0.000) 9.569 1.737 ( -0.012 5.841 0.000) 5.841 1.775 ( -0.805 3.703 0.000) 3.790 1.835 ( -0.064 6.198 0.000) 6.199 1.885 ( 0.644 0.002 0.000) 0.645 1.941 ( -1.120 0.132 0.000) 1.128 1.943 ( -2.389 -0.786 0.000) 2.515 1.971 ( -1.049 1.510 0.000) 1.838 1.980 ( -0.796 5.211 0.000) 5.271 2.094 ( 3.074 -2.133 0.000) 3.742 2.157 ( 1.374 -1.605 0.000) 2.113 2.308 ( 2.489 3.620 0.000) 4.393 2.370 ( 3.662 5.918 0.000) 6.960 2.376 ( 1.627 2.107 0.000) 2.662 2.510 ( -4.459 2.516 0.000) 5.120 2.527 ( 0.781 -1.267 0.000) 1.488 2.557 ( -1.714 6.644 0.000) 6.861 2.624 ( 0.392 0.923 0.000) 1.002 2.673 ( 11.653 -8.089 0.000) 14.186 2.755 ( 3.588 -0.416 0.000) 3.612 2.820 ( 2.448 -1.300 0.000) 2.772 2.866 ( -1.779 6.900 0.000) 7.126 2.912 ( -3.546 2.874 0.000) 4.564 2.974 ( -11.812 2.670 0.000) 12.111 3.038 ( 3.435 9.282 0.000) 9.897 3.057 ( -1.971 5.237 0.000) 5.595 3.108 ( 0.865 3.305 0.000) 3.417 3.184 ( -1.875 2.686 0.000) 3.275 3.280 ( 0.836 -1.844 0.000) 2.025 3.391 ( -9.228 -9.140 0.000) 12.988 3.463 ( -2.729 -7.550 0.000) 8.028 3.525 ( 3.619 -1.715 0.000) 4.005 3.549 ( 0.348 -6.460 0.000) 6.469 3.612 ( 5.678 1.819 0.000) 5.962 3.677 ( 2.644 -8.601 0.000) 8.998 3.722 ( 1.878 12.410 0.000) 12.551 3.739 ( -0.333 -8.740 0.000) 8.746 3.788 ( -0.181 -8.684 0.000) 8.685 3.875 ( -2.194 4.265 0.000) 4.796 3.975 ( -4.750 2.378 0.000) 5.312 4.084 ( -7.318 10.325 0.000) 12.655 4.155 ( 0.464 7.044 0.000) 7.059 4.160 ( 0.981 6.029 0.000) 6.108 4.224 ( 1.797 -3.793 0.000) 4.197 4.286 ( 2.331 0.938 0.000) 2.513 4.296 ( 1.540 2.736 0.000) 3.140 4.349 ( -2.178 -1.005 0.000) 2.398 4.413 ( 3.611 3.077 0.000) 4.744 4.539 ( 3.136 2.402 0.000) 3.950 4.545 ( 6.071 -0.008 0.000) 6.071 4.604 ( -3.298 4.278 0.000) 5.402 4.706 ( 4.219 -3.296 0.000) 5.354 4.712 ( -3.784 2.733 0.000) 4.668 4.749 ( -2.031 1.015 0.000) 2.271 4.859 ( -1.809 -5.440 0.000) 5.733 5.424 ( 1.096 9.921 0.000) 9.981 5.484 ( -1.175 9.264 0.000) 9.339 5.536 ( 0.294 6.899 0.000) 6.906 5.554 ( -0.452 3.684 0.000) 3.712 5.924 ( 1.680 -4.911 0.000) 5.191 5.936 ( 2.153 -5.239 0.000) 5.664 6.016 ( -1.789 -3.453 0.000) 3.889 6.077 ( -3.454 -6.369 0.000) 7.245 6.439 ( 0.904 -0.984 0.000) 1.336 6.441 ( -0.050 -0.242 0.000) 0.247 6.479 ( 0.405 -2.761 0.000) 2.791 6.494 ( 0.400 -2.766 0.000) 2.795 7.227 ( 0.681 2.170 0.000) 2.274 7.235 ( 0.877 1.778 0.000) 1.983 7.266 ( -0.620 1.958 0.000) 2.054 7.274 ( -0.740 1.608 0.000) 1.771 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -2.354 4.714 0.000) 5.269 1.673 ( 2.354 4.714 0.000) 5.269 1.743 ( -0.911 5.968 0.000) 6.037 1.743 ( 0.911 5.968 0.000) 6.037 1.868 ( -1.521 2.878 0.000) 3.255 1.868 ( 1.521 2.878 0.000) 3.255 1.920 ( -0.218 0.526 0.000) 0.569 1.920 ( 0.218 0.526 0.000) 0.569 1.965 ( -0.009 3.734 0.000) 3.734 1.965 ( 0.009 3.734 0.000) 3.734 2.147 ( -1.900 -2.405 0.000) 3.065 2.147 ( 1.900 -2.405 0.000) 3.065 2.399 ( -4.744 2.505 0.000) 5.365 2.399 ( 4.744 2.505 0.000) 5.365 2.419 ( -0.677 2.940 0.000) 3.017 2.419 ( 0.677 2.940 0.000) 3.017 2.556 ( -0.264 7.314 0.000) 7.319 2.556 ( 0.264 7.314 0.000) 7.319 2.687 ( -8.427 0.023 0.000) 8.427 2.687 ( 8.427 0.023 0.000) 8.427 2.826 ( -1.513 7.104 0.000) 7.263 2.826 ( 1.513 7.104 0.000) 7.264 2.855 ( -2.293 -2.399 0.000) 3.318 2.855 ( 2.293 -2.399 0.000) 3.318 2.966 ( -9.056 -3.687 0.000) 9.778 2.966 ( 9.056 -3.687 0.000) 9.778 3.110 ( -1.632 4.905 0.000) 5.169 3.110 ( 1.632 4.905 0.000) 5.169 3.156 ( -7.278 -0.580 0.000) 7.301 3.156 ( 7.278 -0.580 0.000) 7.301 3.387 ( -4.105 -3.647 0.000) 5.491 3.387 ( 4.105 -3.647 0.000) 5.491 3.562 ( -0.034 -6.057 0.000) 6.057 3.562 ( 0.034 -6.057 0.000) 6.057 3.718 ( -0.383 -8.577 0.000) 8.586 3.718 ( 0.383 -8.577 0.000) 8.586 3.726 ( -2.033 5.053 0.000) 5.447 3.726 ( 2.033 5.053 0.000) 5.447 3.815 ( -3.397 -2.374 0.000) 4.145 3.815 ( 3.397 -2.374 0.000) 4.145 3.949 ( -4.176 10.265 0.000) 11.083 3.949 ( 4.176 10.265 0.000) 11.083 4.168 ( -0.346 7.230 0.000) 7.238 4.168 ( 0.346 7.230 0.000) 7.238 4.274 ( -2.945 -2.328 0.000) 3.754 4.274 ( 2.945 -2.328 0.000) 3.754 4.318 ( -0.380 0.521 0.000) 0.645 4.318 ( 0.380 0.521 0.000) 0.645 4.512 ( -5.101 4.179 0.000) 6.594 4.512 ( 5.101 4.179 0.000) 6.594 4.622 ( -4.454 2.675 0.000) 5.196 4.622 ( 4.454 2.675 0.000) 5.196 4.674 ( -5.293 -0.436 0.000) 5.311 4.674 ( 5.293 -0.436 0.000) 5.311 4.797 ( -3.978 -4.361 0.000) 5.902 4.797 ( 3.978 -4.361 0.000) 5.902 5.454 ( -1.603 9.665 0.000) 9.797 5.454 ( 1.603 9.665 0.000) 9.797 5.544 ( -0.438 5.564 0.000) 5.581 5.544 ( 0.438 5.564 0.000) 5.581 5.969 ( -2.428 -4.298 0.000) 4.936 5.969 ( 2.428 -4.298 0.000) 4.936 5.998 ( -3.647 -5.548 0.000) 6.640 5.998 ( 3.647 -5.548 0.000) 6.640 6.443 ( -0.198 -0.585 0.000) 0.618 6.443 ( 0.198 -0.585 0.000) 0.618 6.493 ( -0.545 -2.991 0.000) 3.040 6.493 ( 0.545 -2.991 0.000) 3.040 7.247 ( -1.088 2.075 0.000) 2.343 7.247 ( 1.088 2.075 0.000) 2.343 7.255 ( -0.974 1.691 0.000) 1.951 7.255 ( 0.974 1.691 0.000) 1.951 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 0.000 -5.870 0.000) 5.870 1.755 ( 0.000 5.870 0.000) 5.870 1.822 ( 0.000 -3.885 0.000) 3.885 1.822 ( 0.000 3.885 0.000) 3.885 1.922 ( 0.000 -1.982 0.000) 1.982 1.922 ( 0.000 1.982 0.000) 1.982 1.945 ( 0.000 -5.381 0.000) 5.381 1.945 ( 0.000 5.381 0.000) 5.381 2.011 ( 0.000 -0.851 0.000) 0.851 2.011 ( 0.000 0.851 0.000) 0.851 2.064 ( 0.000 -3.644 0.000) 3.644 2.064 ( 0.000 3.644 0.000) 3.644 2.353 ( 0.000 -5.506 0.000) 5.506 2.353 ( 0.000 5.506 0.000) 5.506 2.433 ( 0.000 -4.709 0.000) 4.709 2.433 ( 0.000 4.709 0.000) 4.709 2.492 ( 0.000 -7.881 0.000) 7.881 2.492 ( 0.000 7.881 0.000) 7.881 2.677 ( 0.000 -2.721 0.000) 2.721 2.677 ( 0.000 2.721 0.000) 2.721 2.686 ( 0.000 -4.970 0.000) 4.970 2.686 ( 0.000 4.970 0.000) 4.970 3.082 ( 0.000 -6.293 0.000) 6.293 3.082 ( 0.000 6.293 0.000) 6.293 3.089 ( 0.000 -4.452 0.000) 4.452 3.089 ( 0.000 4.452 0.000) 4.452 3.184 ( 0.000 -1.649 0.000) 1.649 3.184 ( 0.000 1.649 0.000) 1.649 3.258 ( 0.000 -11.506 0.000) 11.506 3.258 ( 0.000 11.506 0.000) 11.506 3.341 ( 0.000 -8.272 0.000) 8.272 3.341 ( 0.000 8.272 0.000) 8.272 3.499 ( 0.000 -2.973 0.000) 2.973 3.499 ( 0.000 2.973 0.000) 2.973 3.520 ( 0.000 -6.374 0.000) 6.374 3.520 ( 0.000 6.374 0.000) 6.374 3.619 ( 0.000 -5.248 0.000) 5.248 3.619 ( 0.000 5.248 0.000) 5.248 3.920 ( 0.000 -5.699 0.000) 5.699 3.920 ( 0.000 5.699 0.000) 5.699 4.076 ( 0.000 -4.413 0.000) 4.413 4.076 ( 0.000 4.413 0.000) 4.413 4.240 ( 0.000 -2.237 0.000) 2.237 4.240 ( 0.000 2.237 0.000) 2.237 4.282 ( 0.000 -3.866 0.000) 3.866 4.282 ( 0.000 3.866 0.000) 3.866 4.359 ( 0.000 -3.176 0.000) 3.176 4.359 ( 0.000 3.176 0.000) 3.176 4.416 ( 0.000 -3.813 0.000) 3.813 4.416 ( 0.000 3.813 0.000) 3.813 4.577 ( 0.000 -4.108 0.000) 4.108 4.577 ( 0.000 4.108 0.000) 4.108 4.740 ( 0.000 -5.663 0.000) 5.663 4.740 ( 0.000 5.663 0.000) 5.663 4.792 ( 0.000 -0.682 0.000) 0.682 4.792 ( 0.000 0.682 0.000) 0.682 5.563 ( 0.000 -3.556 0.000) 3.556 5.563 ( 0.000 3.556 0.000) 3.556 5.624 ( 0.000 -0.996 0.000) 0.996 5.624 ( 0.000 0.996 0.000) 0.996 5.832 ( 0.000 -0.365 0.000) 0.365 5.832 ( 0.000 0.365 0.000) 0.365 6.012 ( 0.000 -1.963 0.000) 1.963 6.012 ( 0.000 1.963 0.000) 1.963 6.432 ( 0.000 -1.390 0.000) 1.390 6.432 ( 0.000 1.390 0.000) 1.390 6.450 ( 0.000 -1.069 0.000) 1.069 6.450 ( 0.000 1.069 0.000) 1.069 7.244 ( 0.000 -0.047 0.000) 0.047 7.244 ( 0.000 0.047 0.000) 0.047 7.296 ( 0.000 -0.252 0.000) 0.252 7.296 ( 0.000 0.252 0.000) 0.252 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -0.341 -5.253 0.000) 5.264 1.748 ( -0.341 5.253 0.000) 5.264 1.831 ( -2.288 -2.047 0.000) 3.070 1.831 ( -2.288 2.047 0.000) 3.070 1.875 ( -0.665 -3.987 0.000) 4.042 1.875 ( -0.665 3.987 0.000) 4.042 1.921 ( -0.133 -2.425 0.000) 2.429 1.921 ( -0.133 2.425 0.000) 2.429 2.029 ( 1.589 -3.771 0.000) 4.092 2.029 ( 1.589 3.771 0.000) 4.092 2.087 ( 0.084 -4.658 0.000) 4.658 2.087 ( 0.084 4.658 0.000) 4.658 2.404 ( 1.263 -3.183 0.000) 3.424 2.404 ( 1.263 3.183 0.000) 3.425 2.480 ( -1.479 -4.294 0.000) 4.542 2.480 ( -1.479 4.294 0.000) 4.542 2.513 ( 10.045 -4.867 0.000) 11.162 2.513 ( 10.045 4.867 0.000) 11.162 2.686 ( 0.816 -4.980 0.000) 5.047 2.686 ( 0.816 4.980 0.000) 5.047 2.703 ( 1.448 -5.776 0.000) 5.955 2.703 ( 1.448 5.776 0.000) 5.955 2.992 ( -6.028 -3.109 0.000) 6.782 2.992 ( -6.028 3.109 0.000) 6.782 3.069 ( -1.625 -7.549 0.000) 7.722 3.069 ( -1.625 7.549 0.000) 7.722 3.178 ( -7.911 -6.152 0.000) 10.021 3.178 ( -7.911 6.152 0.000) 10.021 3.271 ( 1.113 -11.003 0.000) 11.059 3.271 ( 1.113 11.003 0.000) 11.059 3.274 ( 0.943 -2.008 0.000) 2.218 3.274 ( 0.943 2.008 0.000) 2.218 3.510 ( 0.885 -5.570 0.000) 5.640 3.510 ( 0.885 5.570 0.000) 5.640 3.533 ( 0.397 -5.955 0.000) 5.968 3.533 ( 0.397 5.955 0.000) 5.968 3.676 ( 4.547 -2.519 0.000) 5.198 3.676 ( 4.547 2.519 0.000) 5.198 3.893 ( -3.290 -2.823 0.000) 4.335 3.893 ( -3.290 2.823 0.000) 4.335 4.080 ( 1.573 -7.686 0.000) 7.845 4.080 ( 1.573 7.686 0.000) 7.845 4.262 ( -1.047 -4.331 0.000) 4.455 4.262 ( -1.047 4.331 0.000) 4.456 4.271 ( -2.688 -3.385 0.000) 4.323 4.271 ( -2.688 3.385 0.000) 4.323 4.295 ( 0.726 -3.711 0.000) 3.781 4.295 ( 0.726 3.711 0.000) 3.781 4.491 ( 4.607 -3.474 0.000) 5.770 4.491 ( 4.607 3.474 0.000) 5.770 4.627 ( 4.075 -4.247 0.000) 5.886 4.627 ( 4.075 4.247 0.000) 5.886 4.698 ( -3.756 -4.440 0.000) 5.815 4.698 ( -3.756 4.440 0.000) 5.815 4.774 ( -1.830 -1.981 0.000) 2.696 4.774 ( -1.830 1.981 0.000) 2.696 5.572 ( 0.813 -3.203 0.000) 3.305 5.572 ( 0.813 3.203 0.000) 3.305 5.616 ( -0.807 -1.440 0.000) 1.651 5.616 ( -0.807 1.440 0.000) 1.651 5.856 ( 2.208 -0.478 0.000) 2.259 5.856 ( 2.208 0.479 0.000) 2.259 5.982 ( -2.643 -1.477 0.000) 3.027 5.982 ( -2.643 1.477 0.000) 3.027 6.439 ( 0.585 -1.031 0.000) 1.186 6.439 ( 0.585 1.031 0.000) 1.186 6.451 ( 0.057 -1.302 0.000) 1.303 6.451 ( 0.057 1.302 0.000) 1.303 7.252 ( 0.744 -0.204 0.000) 0.771 7.252 ( 0.744 0.204 0.000) 0.771 7.289 ( -0.638 -0.207 0.000) 0.671 7.289 ( -0.638 0.207 0.000) 0.671 ======================= Grid point 34 (21/63) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -2.132 -3.405 0.000) 4.017 1.762 ( 2.132 -3.405 0.000) 4.017 1.762 ( -2.132 3.405 0.000) 4.017 1.762 ( 2.132 3.405 0.000) 4.017 1.907 ( -1.416 -2.247 0.000) 2.657 1.907 ( 1.416 -2.247 0.000) 2.657 1.907 ( -1.416 2.247 0.000) 2.657 1.907 ( 1.416 2.247 0.000) 2.657 2.066 ( -1.710 -5.183 0.000) 5.458 2.066 ( 1.710 -5.183 0.000) 5.458 2.066 ( -1.710 5.183 0.000) 5.458 2.066 ( 1.710 5.183 0.000) 5.458 2.435 ( -2.195 -1.056 0.000) 2.435 2.435 ( -2.195 1.056 0.000) 2.435 2.435 ( 2.195 -1.056 0.000) 2.435 2.435 ( 2.195 1.056 0.000) 2.435 2.690 ( -1.795 -3.188 0.000) 3.659 2.690 ( 1.795 -3.188 0.000) 3.659 2.690 ( -1.795 3.188 0.000) 3.659 2.690 ( 1.795 3.188 0.000) 3.659 2.808 ( -11.200 -6.393 0.000) 12.896 2.808 ( 11.200 -6.393 0.000) 12.896 2.808 ( -11.200 6.393 0.000) 12.896 2.808 ( 11.200 6.393 0.000) 12.896 3.053 ( -1.425 -8.953 0.000) 9.066 3.053 ( 1.425 -8.953 0.000) 9.066 3.053 ( -1.425 8.953 0.000) 9.066 3.053 ( 1.425 8.953 0.000) 9.066 3.291 ( -0.332 -8.948 0.000) 8.954 3.291 ( 0.332 -8.948 0.000) 8.954 3.291 ( -0.332 8.948 0.000) 8.954 3.291 ( 0.332 8.948 0.000) 8.954 3.529 ( -0.723 -7.226 0.000) 7.262 3.529 ( 0.723 -7.226 0.000) 7.262 3.529 ( -0.723 7.226 0.000) 7.262 3.529 ( 0.723 7.226 0.000) 7.262 3.789 ( -5.891 -1.420 0.000) 6.060 3.789 ( -5.891 1.420 0.000) 6.060 3.789 ( 5.891 -1.420 0.000) 6.060 3.789 ( 5.891 1.420 0.000) 6.060 4.153 ( -4.941 -8.394 0.000) 9.740 4.153 ( 4.941 -8.394 0.000) 9.740 4.153 ( -4.941 8.394 0.000) 9.740 4.153 ( 4.941 8.394 0.000) 9.740 4.296 ( -0.725 -3.820 0.000) 3.889 4.296 ( 0.725 -3.820 0.000) 3.889 4.296 ( -0.725 3.820 0.000) 3.889 4.296 ( 0.725 3.820 0.000) 3.889 4.598 ( -5.402 -3.783 0.000) 6.594 4.598 ( 5.402 -3.783 0.000) 6.594 4.598 ( -5.402 3.783 0.000) 6.594 4.598 ( 5.402 3.783 0.000) 6.594 4.714 ( -3.782 -3.513 0.000) 5.162 4.714 ( 3.782 -3.513 0.000) 5.162 4.714 ( -3.782 3.513 0.000) 5.162 4.714 ( 3.782 3.513 0.000) 5.162 5.594 ( -1.159 -2.360 0.000) 2.629 5.594 ( 1.159 -2.360 0.000) 2.629 5.594 ( -1.159 2.360 0.000) 2.629 5.594 ( 1.159 2.360 0.000) 2.629 5.916 ( -3.346 -0.773 0.000) 3.434 5.916 ( -3.346 0.773 0.000) 3.434 5.916 ( 3.346 -0.773 0.000) 3.434 5.916 ( 3.346 0.773 0.000) 3.434 6.450 ( -0.297 -1.219 0.000) 1.255 6.450 ( 0.297 -1.219 0.000) 1.255 6.450 ( -0.297 1.219 0.000) 1.255 6.450 ( 0.297 1.219 0.000) 1.255 7.271 ( -0.975 -0.203 0.000) 0.996 7.271 ( -0.975 0.203 0.000) 0.996 7.271 ( 0.975 -0.203 0.000) 0.996 7.271 ( 0.975 0.203 0.000) 0.996 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 0.000 18.807) 18.807 0.427 ( 0.000 0.000 21.108) 21.108 0.755 ( 0.000 0.000 36.530) 36.530 1.003 ( 0.000 0.000 -9.783) 9.783 1.182 ( 0.000 0.000 3.758) 3.758 1.223 ( 0.000 0.000 -17.363) 17.363 1.374 ( 0.000 0.000 -3.790) 3.790 1.458 ( 0.000 0.000 6.021) 6.021 1.703 ( 0.000 0.000 1.652) 1.652 1.758 ( 0.000 0.000 -9.390) 9.390 1.769 ( 0.000 0.000 -1.033) 1.033 1.783 ( 0.000 0.000 6.770) 6.770 1.809 ( 0.000 0.000 0.686) 0.686 1.815 ( 0.000 0.000 -0.673) 0.673 1.845 ( 0.000 0.000 -0.775) 0.775 1.956 ( 0.000 0.000 -9.945) 9.945 2.015 ( 0.000 0.000 -1.985) 1.985 2.034 ( 0.000 0.000 0.870) 0.870 2.337 ( 0.000 0.000 1.062) 1.062 2.373 ( 0.000 0.000 -0.434) 0.434 2.376 ( 0.000 0.000 -7.401) 7.401 2.416 ( 0.000 0.000 -0.198) 0.198 2.524 ( 0.000 0.000 0.723) 0.723 2.680 ( 0.000 0.000 -3.233) 3.233 2.714 ( 0.000 0.000 4.136) 4.136 2.796 ( 0.000 0.000 -1.095) 1.095 2.974 ( 0.000 0.000 0.841) 0.841 3.011 ( 0.000 0.000 -0.550) 0.550 3.206 ( 0.000 0.000 5.645) 5.645 3.214 ( 0.000 0.000 0.421) 0.421 3.241 ( 0.000 0.000 -0.632) 0.632 3.243 ( 0.000 0.000 0.153) 0.153 3.331 ( 0.000 0.000 -1.185) 1.185 3.502 ( 0.000 0.000 -0.671) 0.671 3.540 ( 0.000 0.000 6.169) 6.169 3.574 ( 0.000 0.000 3.262) 3.262 3.611 ( 0.000 0.000 -5.679) 5.679 3.733 ( 0.000 0.000 -3.002) 3.002 3.735 ( 0.000 0.000 3.762) 3.762 3.759 ( 0.000 0.000 4.488) 4.488 3.953 ( 0.000 0.000 0.545) 0.545 3.980 ( 0.000 0.000 -3.505) 3.505 3.981 ( 0.000 0.000 -0.561) 0.561 4.007 ( 0.000 0.000 0.916) 0.916 4.036 ( 0.000 0.000 -5.989) 5.989 4.054 ( 0.000 0.000 -0.924) 0.924 4.133 ( 0.000 0.000 5.062) 5.062 4.253 ( 0.000 0.000 4.142) 4.142 4.340 ( 0.000 0.000 2.519) 2.519 4.465 ( 0.000 0.000 -10.325) 10.325 4.585 ( 0.000 0.000 0.839) 0.839 4.664 ( 0.000 0.000 0.941) 0.941 4.669 ( 0.000 0.000 -1.957) 1.957 4.850 ( 0.000 0.000 -6.411) 6.411 5.035 ( 0.000 0.000 7.384) 7.384 5.146 ( 0.000 0.000 1.189) 1.189 5.173 ( 0.000 0.000 -0.187) 0.187 5.253 ( 0.000 0.000 -2.716) 2.716 5.586 ( 0.000 0.000 7.285) 7.285 5.667 ( 0.000 0.000 0.672) 0.672 5.685 ( 0.000 0.000 0.785) 0.785 5.700 ( 0.000 0.000 -0.623) 0.623 5.723 ( 0.000 0.000 -0.725) 0.725 5.832 ( 0.000 0.000 -3.288) 3.288 6.631 ( 0.000 0.000 0.849) 0.849 6.701 ( 0.000 0.000 -1.980) 1.980 6.752 ( 0.000 0.000 0.619) 0.619 6.781 ( 0.000 0.000 -0.468) 0.468 7.132 ( 0.000 0.000 0.547) 0.547 7.153 ( 0.000 0.000 0.090) 0.090 7.186 ( 0.000 0.000 0.917) 0.917 7.262 ( 0.000 0.000 -1.695) 1.695 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 12.521 0.000 12.943) 18.008 0.604 ( 14.659 0.000 13.781) 20.120 1.048 ( 21.199 0.000 22.335) 30.794 1.056 ( 2.868 0.000 -7.196) 7.746 1.081 ( -7.025 0.000 3.124) 7.688 1.230 ( -1.130 0.000 -10.256) 10.318 1.325 ( -4.666 0.000 -4.931) 6.789 1.328 ( -6.688 0.000 2.027) 6.988 1.615 ( -9.439 0.000 -5.571) 10.960 1.711 ( 0.774 0.000 1.540) 1.723 1.762 ( -1.160 0.000 1.179) 1.654 1.770 ( -0.064 0.000 -0.999) 1.001 1.796 ( -1.259 0.000 0.275) 1.288 1.802 ( -2.507 0.000 0.130) 2.510 1.894 ( 1.980 0.000 -1.373) 2.410 1.935 ( -0.990 0.000 -9.067) 9.121 2.027 ( -0.778 0.000 5.155) 5.213 2.130 ( 4.612 0.000 -2.128) 5.079 2.219 ( -5.197 0.000 1.506) 5.411 2.436 ( 8.194 0.000 0.743) 8.228 2.438 ( -3.513 0.000 -6.140) 7.074 2.462 ( 7.758 0.000 -0.358) 7.766 2.580 ( 5.072 0.000 2.144) 5.506 2.745 ( 3.955 0.000 -0.795) 4.034 2.766 ( 6.172 0.000 1.348) 6.318 2.826 ( 1.471 0.000 -3.773) 4.049 2.844 ( -9.367 0.000 0.628) 9.388 2.874 ( -9.844 0.000 -0.544) 9.859 3.116 ( -7.679 0.000 3.065) 8.268 3.184 ( -8.443 0.000 -1.100) 8.514 3.307 ( 6.799 0.000 1.355) 6.932 3.315 ( 0.147 0.000 -5.275) 5.277 3.373 ( 8.462 0.000 -1.216) 8.549 3.436 ( -4.821 0.000 -2.723) 5.537 3.536 ( 2.604 0.000 3.038) 4.001 3.540 ( -3.268 0.000 2.907) 4.373 3.568 ( 1.619 0.000 1.773) 2.401 3.675 ( -5.018 0.000 -2.379) 5.553 3.734 ( -3.262 0.000 3.736) 4.960 3.845 ( -11.010 0.000 -2.064) 11.202 3.900 ( 6.019 0.000 2.777) 6.628 3.979 ( 1.691 0.000 -0.018) 1.691 3.987 ( 0.720 0.000 -0.300) 0.780 3.990 ( 3.867 0.000 -2.243) 4.470 4.004 ( -0.246 0.000 0.808) 0.844 4.047 ( -0.746 0.000 -0.867) 1.144 4.158 ( -1.940 0.000 5.253) 5.600 4.216 ( -1.058 0.000 4.319) 4.447 4.267 ( -2.167 0.000 3.185) 3.853 4.509 ( -8.112 0.000 5.632) 9.876 4.577 ( 7.872 0.000 -10.221) 12.901 4.693 ( 4.302 0.000 -1.009) 4.418 4.794 ( 8.265 0.000 -1.737) 8.446 4.869 ( 1.598 0.000 -5.284) 5.520 5.007 ( -1.306 0.000 5.282) 5.441 5.078 ( -5.029 0.000 1.042) 5.136 5.197 ( 2.303 0.000 2.277) 3.238 5.276 ( 2.156 0.000 0.252) 2.170 5.532 ( -3.531 0.000 4.371) 5.619 5.670 ( 0.286 0.000 0.680) 0.737 5.683 ( -0.197 0.000 0.760) 0.785 5.703 ( 0.328 0.000 -0.630) 0.711 5.707 ( -7.547 0.000 -0.850) 7.595 5.720 ( -0.301 0.000 -0.703) 0.765 6.635 ( 1.894 0.000 1.975) 2.736 6.732 ( -1.475 0.000 -1.800) 2.327 6.809 ( 4.341 0.000 0.339) 4.354 6.923 ( 5.467 0.000 -7.997) 9.687 7.139 ( 1.119 0.000 -0.039) 1.120 7.151 ( -0.025 0.000 0.095) 0.099 7.175 ( -0.798 0.000 0.579) 0.986 7.233 ( -2.106 0.000 -0.855) 2.273 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -13.564 0.000 7.618) 15.557 0.830 ( 13.564 0.000 7.618) 15.557 0.945 ( -16.570 0.000 7.340) 18.122 0.945 ( 16.570 0.000 7.340) 18.122 1.195 ( -7.067 0.000 -7.005) 9.951 1.195 ( 7.067 0.000 -7.005) 9.951 1.380 ( -5.573 0.000 -6.532) 8.587 1.380 ( 5.573 0.000 -6.532) 8.587 1.590 ( -15.922 0.000 5.509) 16.848 1.590 ( 15.922 0.000 5.509) 16.848 1.738 ( -1.916 0.000 0.963) 2.145 1.738 ( 1.916 0.000 0.963) 2.145 1.783 ( -0.454 0.000 -0.328) 0.560 1.783 ( 0.454 0.000 -0.328) 0.560 1.901 ( -0.657 0.000 -4.593) 4.640 1.901 ( 0.657 0.000 -4.593) 4.640 2.056 ( -3.915 0.000 5.762) 6.966 2.056 ( 3.915 0.000 5.762) 6.966 2.323 ( -7.167 0.000 -2.694) 7.656 2.323 ( 7.167 0.000 -2.694) 7.656 2.635 ( -10.143 0.000 0.537) 10.158 2.635 ( 10.143 0.000 0.537) 10.158 2.658 ( -10.269 0.000 -0.384) 10.276 2.658 ( 10.269 0.000 -0.384) 10.276 2.706 ( -6.138 0.000 1.898) 6.424 2.706 ( 6.138 0.000 1.898) 6.424 2.912 ( -3.919 0.000 -3.359) 5.162 2.912 ( 3.919 0.000 -3.359) 5.162 2.984 ( -5.454 0.000 -1.974) 5.801 2.984 ( 5.454 0.000 -1.974) 5.801 3.358 ( -3.430 0.000 -4.917) 5.995 3.358 ( 3.430 0.000 -4.917) 5.995 3.443 ( -5.792 0.000 2.157) 6.181 3.443 ( 5.792 0.000 2.157) 6.181 3.542 ( -7.434 0.000 -1.721) 7.631 3.542 ( 7.434 0.000 -1.721) 7.631 3.605 ( -1.664 0.000 1.808) 2.457 3.605 ( 1.664 0.000 1.808) 2.457 3.675 ( -1.004 0.000 0.529) 1.135 3.675 ( 1.004 0.000 0.529) 1.135 3.995 ( -0.476 0.000 0.348) 0.590 3.995 ( 0.476 0.000 0.348) 0.590 4.013 ( -5.094 0.000 5.448) 7.458 4.013 ( 5.094 0.000 5.448) 7.458 4.023 ( -1.576 0.000 -0.605) 1.689 4.023 ( 1.576 0.000 -0.605) 1.689 4.143 ( -3.849 0.000 0.770) 3.925 4.143 ( 3.849 0.000 0.770) 3.925 4.353 ( -6.619 0.000 6.311) 9.146 4.353 ( 6.619 0.000 6.311) 9.146 4.720 ( -3.699 0.000 -8.235) 9.027 4.720 ( 3.699 0.000 -8.235) 9.027 4.876 ( -2.527 0.000 -5.792) 6.319 4.876 ( 2.527 0.000 -5.792) 6.319 5.007 ( -1.830 0.000 3.725) 4.150 5.007 ( 1.830 0.000 3.725) 4.150 5.269 ( -3.837 0.000 7.359) 8.300 5.269 ( 3.837 0.000 7.359) 8.300 5.551 ( -6.209 0.000 -2.030) 6.533 5.551 ( 6.209 0.000 -2.030) 6.533 5.677 ( -0.341 0.000 0.711) 0.789 5.677 ( 0.341 0.000 0.711) 0.789 5.712 ( -0.445 0.000 -0.659) 0.795 5.712 ( 0.445 0.000 -0.659) 0.795 6.683 ( -2.608 0.000 0.253) 2.620 6.683 ( 2.608 0.000 0.253) 2.620 6.915 ( -4.260 0.000 -1.778) 4.616 6.915 ( 4.260 0.000 -1.778) 4.616 7.155 ( -0.406 0.000 0.048) 0.409 7.155 ( 0.406 0.000 0.048) 0.409 7.187 ( -2.278 0.000 -1.208) 2.579 7.187 ( 2.278 0.000 -1.208) 2.579 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 11.710 13.188) 17.637 0.557 ( 0.000 11.216 14.828) 18.592 1.058 ( 0.000 24.391 23.367) 33.778 1.066 ( 0.000 4.998 -8.856) 10.169 1.231 ( 0.000 1.445 -15.935) 16.000 1.317 ( 0.000 10.072 1.424) 10.172 1.426 ( 0.000 4.383 -2.672) 5.133 1.513 ( 0.000 6.664 5.994) 8.963 1.742 ( 0.000 0.824 -3.229) 3.332 1.764 ( 0.000 0.513 6.985) 7.004 1.792 ( 0.000 3.320 1.015) 3.471 1.832 ( 0.000 1.584 -4.800) 5.054 1.867 ( 0.000 8.699 -1.463) 8.821 1.890 ( 0.000 8.905 -1.240) 8.991 1.956 ( 0.000 2.542 -4.543) 5.206 1.958 ( 0.000 6.998 -1.830) 7.233 2.055 ( 0.000 2.012 0.511) 2.076 2.056 ( 0.000 4.957 -2.538) 5.569 2.268 ( 0.000 -0.703 -0.025) 0.703 2.326 ( 0.000 -0.854 -0.095) 0.859 2.527 ( 0.000 4.975 -2.778) 5.698 2.577 ( 0.000 6.449 3.734) 7.452 2.589 ( 0.000 12.770 -5.961) 14.093 2.715 ( 0.000 3.239 -3.212) 4.561 2.720 ( 0.000 1.743 3.861) 4.236 2.785 ( 0.000 -0.195 -1.095) 1.112 3.003 ( 0.000 -0.040 -1.129) 1.130 3.003 ( 0.000 1.824 -1.941) 2.663 3.147 ( 0.000 -5.496 4.623) 7.182 3.175 ( 0.000 -2.277 0.578) 2.349 3.267 ( 0.000 1.849 2.473) 3.088 3.291 ( 0.000 2.451 -1.251) 2.752 3.361 ( 0.000 4.824 1.485) 5.047 3.438 ( 0.000 -5.720 1.365) 5.880 3.538 ( 0.000 -1.962 -2.557) 3.223 3.543 ( 0.000 -2.736 -2.166) 3.490 3.666 ( 0.000 7.233 3.433) 8.007 3.734 ( 0.000 -1.707 3.941) 4.295 3.745 ( 0.000 4.208 7.897) 8.948 3.835 ( 0.000 4.663 -2.182) 5.148 3.922 ( 0.000 1.804 -1.232) 2.184 3.978 ( 0.000 -1.847 -4.966) 5.299 4.072 ( 0.000 4.221 0.772) 4.291 4.082 ( 0.000 8.077 -1.051) 8.145 4.091 ( 0.000 -0.112 4.743) 4.744 4.093 ( 0.000 4.477 1.418) 4.696 4.221 ( 0.000 1.893 -4.231) 4.635 4.241 ( 0.000 0.128 4.234) 4.236 4.393 ( 0.000 5.294 -2.361) 5.797 4.427 ( 0.000 -3.230 -10.579) 11.061 4.568 ( 0.000 -1.704 1.274) 2.127 4.651 ( 0.000 -1.160 0.687) 1.348 4.653 ( 0.000 -1.332 -1.162) 1.768 4.791 ( 0.000 -5.398 -4.811) 7.231 5.014 ( 0.000 -1.621 6.550) 6.748 5.110 ( 0.000 -2.977 1.558) 3.360 5.116 ( 0.000 -5.932 2.276) 6.353 5.216 ( 0.000 -1.440 -1.804) 2.309 5.305 ( 0.000 -9.189 5.622) 10.772 5.388 ( 0.000 -12.335 1.777) 12.462 5.758 ( 0.000 7.290 0.663) 7.320 5.797 ( 0.000 7.123 -1.108) 7.209 5.875 ( 0.000 8.964 3.902) 9.777 6.186 ( 0.000 10.403 -12.908) 16.579 6.611 ( 0.000 -1.837 0.586) 1.928 6.641 ( 0.000 -4.022 0.743) 4.090 6.734 ( 0.000 -1.736 0.456) 1.795 6.759 ( 0.000 -2.115 -0.449) 2.163 7.123 ( 0.000 -0.726 0.389) 0.823 7.136 ( 0.000 -1.438 0.221) 1.455 7.179 ( 0.000 -0.495 0.889) 1.018 7.224 ( 0.000 -2.227 0.487) 2.279 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 12.184 10.021 8.385) 17.865 0.756 ( 13.609 10.733 10.388) 20.207 1.097 ( 2.075 3.453 -6.857) 7.953 1.199 ( -4.970 10.518 2.894) 11.988 1.229 ( 8.116 13.638 12.221) 20.031 1.269 ( 2.800 5.711 -8.213) 10.388 1.374 ( -4.042 4.755 -1.081) 6.334 1.403 ( -6.462 6.970 2.147) 9.744 1.628 ( -8.309 2.279 -2.486) 8.968 1.742 ( -1.428 1.555 2.607) 3.355 1.819 ( 0.738 6.868 1.039) 6.985 1.834 ( -0.205 1.868 -2.407) 3.054 1.861 ( 0.372 6.952 -0.913) 7.022 1.903 ( 0.595 6.826 -1.807) 7.086 1.947 ( -0.747 6.885 -1.151) 7.020 1.963 ( 1.293 4.714 -3.860) 6.229 2.068 ( 0.087 3.845 3.501) 5.201 2.165 ( 5.141 3.911 -2.336) 6.869 2.244 ( -2.696 2.604 0.699) 3.813 2.376 ( 5.930 -2.338 -1.121) 6.472 2.484 ( -4.524 4.231 -1.977) 6.502 2.515 ( 1.881 4.672 -1.846) 5.364 2.689 ( 2.760 5.508 0.278) 6.167 2.729 ( 0.138 -2.701 1.635) 3.161 2.749 ( -1.075 1.421 1.157) 2.125 2.810 ( -1.253 -1.559 1.312) 2.392 2.892 ( 3.125 6.748 -3.985) 8.437 2.918 ( -5.492 3.416 -2.077) 6.793 3.125 ( -7.440 0.791 2.607) 7.923 3.217 ( -3.191 2.640 2.632) 4.907 3.290 ( -1.119 -0.414 -4.966) 5.108 3.342 ( 7.238 -2.254 1.461) 7.720 3.353 ( 5.295 1.865 -0.279) 5.620 3.438 ( -3.455 -0.467 -1.919) 3.979 3.486 ( 3.595 -4.952 1.525) 6.306 3.560 ( 1.453 2.945 -1.729) 3.711 3.620 ( -4.257 5.695 2.911) 7.683 3.702 ( -2.999 -1.170 2.228) 3.915 3.772 ( -4.561 6.516 -1.265) 8.054 3.821 ( -8.471 -1.207 -0.770) 8.592 3.886 ( 3.734 0.435 3.409) 5.075 3.925 ( 2.838 -1.429 0.720) 3.258 4.064 ( -2.125 3.065 0.225) 3.736 4.079 ( -0.585 4.607 0.195) 4.648 4.118 ( 0.106 7.088 -1.128) 7.178 4.137 ( -0.366 2.752 1.882) 3.354 4.141 ( -0.943 1.821 3.046) 3.672 4.214 ( 2.816 -0.294 3.863) 4.790 4.322 ( -5.511 5.627 -2.525) 8.272 4.489 ( -7.730 -1.495 2.994) 8.424 4.543 ( 7.071 -2.841 -8.014) 11.058 4.672 ( 3.467 -1.949 -1.306) 4.186 4.771 ( 8.735 -2.137 -0.106) 8.994 4.841 ( 3.333 -2.394 -4.520) 6.105 4.985 ( -1.549 -1.492 4.413) 4.909 5.053 ( -5.026 -2.131 0.519) 5.483 5.170 ( 3.610 -3.711 0.297) 5.186 5.212 ( 0.167 -3.492 0.442) 3.524 5.327 ( 0.196 -12.344 3.374) 12.798 5.389 ( -0.459 -10.600 1.383) 10.700 5.770 ( 1.126 7.565 0.569) 7.669 5.802 ( 0.466 7.634 -0.845) 7.694 5.858 ( -0.990 9.002 2.425) 9.375 6.019 ( -9.412 11.520 -4.335) 15.495 6.614 ( 1.759 -1.925 1.653) 3.088 6.703 ( -0.974 -2.789 -1.934) 3.531 6.783 ( 3.716 -2.465 0.104) 4.460 6.846 ( 6.099 -5.772 -4.151) 9.367 7.126 ( 0.647 -0.996 0.399) 1.253 7.138 ( 0.254 -1.050 0.058) 1.082 7.168 ( -0.883 -0.552 0.625) 1.214 7.206 ( -1.557 -1.874 0.085) 2.438 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -13.386 7.249 4.517) 15.879 0.940 ( 13.386 7.249 4.517) 15.879 1.038 ( -11.745 9.797 6.669) 16.685 1.038 ( 11.745 9.797 6.669) 16.685 1.254 ( -4.053 5.086 -6.037) 8.874 1.254 ( 4.053 5.086 -6.037) 8.874 1.414 ( -5.883 3.855 -5.700) 9.053 1.414 ( 5.883 3.855 -5.700) 9.053 1.635 ( -10.861 5.312 5.415) 13.248 1.635 ( 10.861 5.312 5.415) 13.248 1.829 ( -0.272 4.993 0.528) 5.028 1.829 ( 0.272 4.993 0.528) 5.028 1.882 ( -1.863 7.961 -0.871) 8.222 1.882 ( 1.863 7.961 -0.871) 8.222 1.954 ( -1.704 7.118 -2.549) 7.751 1.954 ( 1.704 7.118 -2.549) 7.751 2.095 ( -4.346 4.568 4.773) 7.908 2.095 ( 4.346 4.568 4.773) 7.908 2.351 ( -7.330 3.190 -2.820) 8.476 2.351 ( 7.330 3.190 -2.820) 8.476 2.559 ( -10.087 -4.143 -0.476) 10.915 2.559 ( 10.087 -4.143 -0.476) 10.915 2.619 ( -6.721 -2.028 -1.665) 7.215 2.619 ( 6.721 -2.028 -1.665) 7.215 2.809 ( -4.375 5.693 2.887) 7.738 2.809 ( 4.375 5.693 2.887) 7.738 2.926 ( -8.457 0.679 1.966) 8.709 2.926 ( 8.457 0.679 1.966) 8.709 3.065 ( -8.820 7.992 -4.880) 12.863 3.065 ( 8.820 7.992 -4.880) 12.863 3.333 ( -3.499 -1.023 -3.776) 5.248 3.333 ( 3.499 -1.023 -3.776) 5.248 3.471 ( -4.832 0.187 1.451) 5.049 3.471 ( 4.832 0.187 1.451) 5.049 3.555 ( -4.364 -2.970 1.001) 5.373 3.555 ( 4.364 -2.970 1.001) 5.373 3.606 ( -2.809 3.554 -1.097) 4.661 3.606 ( 2.809 3.554 -1.097) 4.661 3.687 ( -1.827 3.680 -0.334) 4.122 3.687 ( 1.827 3.680 -0.334) 4.122 3.967 ( -2.307 -2.568 4.845) 5.949 3.967 ( 2.307 -2.568 4.845) 5.949 4.036 ( -2.449 0.931 1.724) 3.136 4.036 ( 2.449 0.931 1.724) 3.136 4.110 ( -1.011 6.727 1.110) 6.892 4.110 ( 1.011 6.727 1.110) 6.892 4.211 ( -4.311 5.692 -2.175) 7.464 4.211 ( 4.311 5.692 -2.175) 7.464 4.330 ( -6.649 -1.432 5.725) 8.891 4.330 ( 6.649 -1.432 5.725) 8.891 4.681 ( -3.856 -3.591 -7.785) 9.400 4.681 ( 3.856 -3.591 -7.785) 9.400 4.881 ( -2.043 0.598 -5.696) 6.080 4.881 ( 2.043 0.598 -5.696) 6.080 4.967 ( -2.294 -3.429 4.695) 6.250 4.967 ( 2.294 -3.429 4.695) 6.250 5.224 ( -1.207 -3.140 5.391) 6.355 5.224 ( 1.207 -3.140 5.391) 6.355 5.343 ( -3.129 -11.688 -1.252) 12.164 5.343 ( 3.129 -11.688 -1.252) 12.164 5.798 ( -1.157 7.934 0.392) 8.027 5.798 ( 1.157 7.934 0.392) 8.027 5.879 ( -3.846 10.121 -0.732) 10.852 5.879 ( 3.846 10.121 -0.732) 10.852 6.659 ( -2.427 -2.243 0.158) 3.308 6.659 ( 2.427 -2.243 0.158) 3.308 6.869 ( -2.976 -4.150 -1.642) 5.364 6.869 ( 2.976 -4.150 -1.642) 5.364 7.145 ( -0.482 -0.834 0.028) 0.964 7.145 ( 0.482 -0.834 0.028) 0.964 7.166 ( -1.911 -1.467 -0.327) 2.431 7.166 ( 1.911 -1.467 -0.327) 2.431 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 14.866 7.876) 16.824 0.836 ( 0.000 18.009 3.779) 18.401 1.183 ( 0.000 6.368 -7.924) 10.166 1.298 ( 0.000 5.315 -12.580) 13.657 1.507 ( 0.000 10.146 1.559) 10.265 1.516 ( 0.000 3.781 0.611) 3.830 1.577 ( 0.000 20.681 8.336) 22.298 1.712 ( 0.000 10.233 3.118) 10.697 1.782 ( 0.000 2.586 -0.730) 2.687 1.812 ( 0.000 2.121 -2.250) 3.092 1.815 ( 0.000 4.800 6.606) 8.166 1.853 ( 0.000 0.631 1.855) 1.960 2.056 ( 0.000 5.668 -0.542) 5.694 2.074 ( 0.000 6.139 -2.360) 6.577 2.111 ( 0.000 14.040 0.828) 14.065 2.119 ( 0.000 4.965 0.397) 4.981 2.216 ( 0.000 17.817 -0.878) 17.838 2.219 ( 0.000 9.686 -3.451) 10.282 2.303 ( 0.000 4.377 -0.014) 4.377 2.338 ( 0.000 1.408 -2.574) 2.934 2.583 ( 0.000 0.874 2.566) 2.711 2.703 ( 0.000 -1.963 -1.167) 2.283 2.733 ( 0.000 7.665 -0.281) 7.670 2.783 ( 0.000 1.942 -3.087) 3.647 2.855 ( 0.000 10.377 2.452) 10.663 2.888 ( 0.000 5.456 1.431) 5.641 2.989 ( 0.000 0.572 0.692) 0.898 3.069 ( 0.000 6.027 -3.442) 6.941 3.104 ( 0.000 4.575 -1.843) 4.932 3.133 ( 0.000 -1.820 1.089) 2.120 3.279 ( 0.000 -4.732 -2.335) 5.277 3.311 ( 0.000 3.632 -2.003) 4.148 3.325 ( 0.000 -3.240 1.913) 3.763 3.475 ( 0.000 -3.011 -3.084) 4.310 3.518 ( 0.000 -1.191 4.928) 5.070 3.521 ( 0.000 8.675 3.667) 9.418 3.701 ( 0.000 -0.675 0.608) 0.908 3.786 ( 0.000 2.249 1.258) 2.577 3.875 ( 0.000 6.521 4.970) 8.199 3.887 ( 0.000 2.205 5.682) 6.094 3.964 ( 0.000 2.109 -5.380) 5.779 3.991 ( 0.000 0.644 -1.370) 1.514 4.058 ( 0.000 3.041 -0.895) 3.170 4.098 ( 0.000 -2.319 0.940) 2.502 4.168 ( 0.000 -2.277 -2.094) 3.094 4.260 ( 0.000 7.399 0.785) 7.440 4.261 ( 0.000 6.779 0.594) 6.805 4.290 ( 0.000 1.012 -3.080) 3.242 4.388 ( 0.000 2.291 -3.340) 4.050 4.438 ( 0.000 -1.414 1.907) 2.374 4.515 ( 0.000 -3.460 1.732) 3.869 4.622 ( 0.000 -2.246 -0.330) 2.271 4.630 ( 0.000 -0.347 0.078) 0.356 4.647 ( 0.000 -7.340 -1.413) 7.475 4.965 ( 0.000 -4.989 4.242) 6.549 5.013 ( 0.000 -3.825 -0.121) 3.826 5.057 ( 0.000 -1.243 1.988) 2.345 5.166 ( 0.000 -6.278 1.617) 6.483 5.171 ( 0.000 -0.861 -2.548) 2.690 5.291 ( 0.000 3.839 -2.563) 4.616 5.911 ( 0.000 6.566 0.556) 6.589 5.944 ( 0.000 6.043 -0.966) 6.120 6.032 ( 0.000 6.070 3.770) 7.146 6.301 ( 0.000 2.300 -8.876) 9.169 6.562 ( 0.000 -2.725 0.278) 2.739 6.567 ( 0.000 -3.214 0.965) 3.355 6.685 ( 0.000 -2.936 0.136) 2.940 6.700 ( 0.000 -3.436 -0.395) 3.458 7.109 ( 0.000 -0.741 0.348) 0.819 7.111 ( 0.000 -0.201 0.096) 0.222 7.175 ( 0.000 0.317 0.814) 0.873 7.190 ( 0.000 -0.881 0.958) 1.302 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 8.226 15.577 3.241) 17.911 0.985 ( 11.866 12.270 6.306) 18.197 1.210 ( 2.499 7.377 -5.713) 9.659 1.319 ( -0.885 5.385 -5.483) 7.736 1.426 ( -3.837 7.221 -3.615) 8.941 1.479 ( -4.265 7.309 -1.614) 8.615 1.575 ( -8.777 9.180 1.500) 12.789 1.638 ( 3.551 15.831 5.741) 17.210 1.716 ( -3.569 7.216 2.426) 8.408 1.831 ( 1.357 4.642 1.622) 5.101 1.854 ( 2.073 3.230 -0.935) 3.951 1.885 ( 0.949 1.733 1.631) 2.562 2.014 ( -0.329 7.068 0.784) 7.119 2.073 ( -1.746 7.981 0.602) 8.192 2.126 ( 1.237 10.533 0.503) 10.618 2.154 ( 1.539 6.227 0.496) 6.434 2.205 ( 1.845 11.878 -0.954) 12.058 2.291 ( 0.882 5.817 -1.479) 6.067 2.344 ( 4.928 9.734 -1.872) 11.070 2.369 ( 4.200 2.121 -2.340) 5.255 2.601 ( -0.097 1.991 -0.424) 2.038 2.629 ( -5.781 6.330 -2.158) 8.840 2.672 ( -6.042 1.001 1.784) 6.379 2.725 ( -4.225 1.651 -1.130) 4.675 2.795 ( -1.813 2.218 5.108) 5.857 2.888 ( 1.605 7.597 1.498) 7.908 2.977 ( -5.078 3.126 -3.434) 6.881 3.090 ( 3.214 7.618 -5.792) 10.095 3.152 ( 1.436 4.015 2.215) 4.805 3.235 ( 6.739 -0.666 3.375) 7.566 3.293 ( 2.448 -1.318 1.144) 3.006 3.305 ( 0.912 -1.695 -2.153) 2.888 3.360 ( -0.705 2.422 -1.149) 2.771 3.407 ( 3.865 -1.824 3.420) 5.473 3.495 ( -2.947 4.138 0.603) 5.116 3.612 ( 3.014 1.932 -3.236) 4.826 3.683 ( -8.277 -0.231 0.714) 8.311 3.702 ( 0.472 1.174 -2.176) 2.517 3.821 ( -4.092 1.717 2.297) 4.997 3.901 ( -1.884 4.531 0.964) 5.001 3.926 ( -0.197 1.608 2.801) 3.236 3.948 ( -3.760 4.976 -0.241) 6.242 4.053 ( -5.444 -2.217 -0.667) 5.916 4.081 ( 0.253 -0.414 0.593) 0.766 4.135 ( 3.607 -2.200 3.318) 5.373 4.250 ( -0.597 5.640 0.904) 5.743 4.273 ( -1.222 6.627 2.139) 7.070 4.293 ( 2.223 5.524 -0.552) 5.981 4.344 ( -4.011 -3.140 0.279) 5.102 4.463 ( 3.974 -2.478 -7.428) 8.782 4.509 ( -4.784 0.974 0.573) 4.915 4.619 ( 1.963 -3.062 -0.728) 3.710 4.714 ( 6.622 -2.867 1.418) 7.354 4.785 ( 9.153 -3.536 -2.733) 10.186 4.933 ( -2.265 -5.241 3.529) 6.712 5.019 ( -2.812 0.103 -1.562) 3.218 5.082 ( 2.768 -3.215 -0.283) 4.252 5.097 ( -0.494 -5.283 3.101) 6.145 5.213 ( 0.166 -2.271 -0.808) 2.416 5.264 ( -2.659 1.338 -0.968) 3.130 5.927 ( 1.423 6.678 0.629) 6.857 5.960 ( 1.421 6.557 -0.853) 6.763 6.017 ( -0.988 6.100 2.714) 6.749 6.179 ( -7.794 4.626 -4.006) 9.909 6.563 ( 1.279 -2.795 1.059) 3.251 6.628 ( 0.209 -4.099 -1.754) 4.463 6.716 ( 2.446 -3.806 -0.292) 4.534 6.734 ( 3.698 -4.975 -1.131) 6.301 7.108 ( 0.447 -0.375 0.604) 0.840 7.123 ( 0.815 -0.141 -0.139) 0.839 7.162 ( -1.092 0.218 0.634) 1.281 7.177 ( -1.238 -0.708 0.604) 1.549 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -7.814 10.589 3.483) 13.613 1.125 ( 7.814 10.589 3.483) 13.613 1.245 ( -5.667 9.898 3.319) 11.879 1.245 ( 5.667 9.898 3.319) 11.879 1.385 ( -1.960 6.983 -5.858) 9.323 1.385 ( 1.960 6.983 -5.858) 9.323 1.537 ( -5.735 7.447 -4.308) 10.339 1.537 ( 5.735 7.447 -4.308) 10.339 1.809 ( -4.291 10.191 3.225) 11.518 1.809 ( 4.291 10.191 3.225) 11.518 1.886 ( -0.699 1.893 0.181) 2.026 1.886 ( 0.699 1.893 0.181) 2.026 2.036 ( -1.835 7.168 1.746) 7.602 2.036 ( 1.835 7.168 1.746) 7.602 2.157 ( -1.605 8.964 1.316) 9.201 2.157 ( 1.605 8.964 1.316) 9.201 2.257 ( -2.997 9.213 0.654) 9.710 2.257 ( 2.997 9.213 0.654) 9.710 2.465 ( -3.934 3.685 -3.902) 6.654 2.465 ( 3.934 3.685 -3.902) 6.654 2.519 ( -4.155 5.703 0.837) 7.106 2.519 ( 4.155 5.703 0.837) 7.106 2.629 ( -3.516 3.715 -2.532) 5.707 2.629 ( 3.516 3.715 -2.532) 5.707 2.840 ( -3.996 -1.356 2.624) 4.969 2.840 ( 3.996 -1.356 2.624) 4.969 3.010 ( -5.448 5.891 2.688) 8.463 3.010 ( 5.448 5.891 2.688) 8.463 3.238 ( -4.364 7.263 -1.760) 8.654 3.238 ( 4.364 7.263 -1.760) 8.654 3.355 ( -3.570 2.937 -2.059) 5.061 3.355 ( 3.570 2.937 -2.059) 5.061 3.421 ( -1.582 -3.485 0.422) 3.851 3.421 ( 1.582 -3.485 0.422) 3.851 3.508 ( -7.735 -0.516 0.245) 7.756 3.508 ( 7.735 -0.516 0.245) 7.756 3.677 ( -5.094 2.252 -0.293) 5.578 3.677 ( 5.094 2.252 -0.293) 5.578 3.797 ( -4.903 4.737 -3.167) 7.518 3.797 ( 4.903 4.737 -3.167) 7.518 3.919 ( -2.619 -1.341 3.838) 4.836 3.919 ( 2.619 -1.341 3.838) 4.836 4.044 ( -3.078 0.542 2.393) 3.937 4.044 ( 3.078 0.542 2.393) 3.937 4.228 ( -3.405 0.712 3.693) 5.074 4.228 ( 3.405 0.712 3.693) 5.074 4.268 ( -1.417 3.580 -0.565) 3.891 4.268 ( 1.417 3.580 -0.565) 3.891 4.368 ( -5.156 3.911 -0.112) 6.473 4.368 ( 5.156 3.911 -0.112) 6.473 4.591 ( -4.500 -4.539 -6.105) 8.839 4.591 ( 4.500 -4.539 -6.105) 8.839 4.842 ( -4.438 -5.461 2.786) 7.568 4.842 ( 4.438 -5.461 2.786) 7.568 4.945 ( -3.752 2.330 -1.894) 4.805 4.945 ( 3.752 2.330 -1.894) 4.805 5.126 ( -1.658 -7.345 0.433) 7.542 5.126 ( 1.658 -7.345 0.433) 7.542 5.202 ( -1.142 0.473 0.749) 1.445 5.202 ( 1.142 0.473 0.749) 1.445 5.962 ( -1.586 6.999 0.819) 7.223 5.962 ( 1.586 6.999 0.819) 7.223 6.046 ( -4.455 5.895 -0.884) 7.441 6.046 ( 4.455 5.895 -0.884) 7.441 6.599 ( -1.974 -3.390 0.017) 3.923 6.599 ( 1.974 -3.390 0.017) 3.923 6.766 ( -1.095 -5.383 -1.221) 5.628 6.766 ( 1.095 -5.383 -1.221) 5.628 7.131 ( -1.389 -0.162 0.420) 1.461 7.131 ( 1.389 -0.162 0.420) 1.461 7.147 ( -1.175 -0.154 0.068) 1.187 7.147 ( 1.175 -0.154 0.068) 1.187 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 15.193 3.972) 15.704 1.221 ( 0.000 18.509 -1.956) 18.612 1.326 ( 0.000 7.679 -5.339) 9.352 1.445 ( 0.000 8.800 -7.924) 11.842 1.586 ( 0.000 3.642 5.883) 6.919 1.698 ( 0.000 8.760 0.340) 8.767 1.811 ( 0.000 4.807 4.483) 6.573 1.853 ( 0.000 4.070 -0.000) 4.070 1.859 ( 0.000 1.703 -0.221) 1.717 1.904 ( 0.000 4.358 1.316) 4.552 1.916 ( 0.000 7.147 -1.350) 7.274 1.959 ( 0.000 7.792 -1.661) 7.967 2.135 ( 0.000 3.189 2.590) 4.108 2.211 ( 0.000 7.571 -0.237) 7.574 2.270 ( 0.000 8.688 -0.023) 8.688 2.358 ( 0.000 0.857 -3.714) 3.812 2.380 ( 0.000 5.172 -0.136) 5.173 2.420 ( 0.000 11.285 -0.395) 11.292 2.452 ( 0.000 13.957 1.286) 14.016 2.572 ( 0.000 10.948 1.466) 11.045 2.611 ( 0.000 2.917 2.824) 4.060 2.618 ( 0.000 -4.411 2.072) 4.873 2.759 ( 0.000 -2.579 -2.224) 3.406 2.804 ( 0.000 -1.186 -5.279) 5.410 2.942 ( 0.000 2.650 1.662) 3.128 3.048 ( 0.000 5.424 1.445) 5.613 3.066 ( 0.000 2.327 0.880) 2.488 3.115 ( 0.000 4.508 4.682) 6.500 3.197 ( 0.000 -1.938 5.205) 5.554 3.226 ( 0.000 8.371 -5.280) 9.897 3.283 ( 0.000 0.228 1.572) 1.588 3.313 ( 0.000 9.669 -4.137) 10.517 3.418 ( 0.000 5.510 -2.339) 5.986 3.436 ( 0.000 1.627 -5.268) 5.514 3.457 ( 0.000 -3.791 7.090) 8.040 3.659 ( 0.000 2.994 1.635) 3.411 3.733 ( 0.000 3.723 -1.796) 4.134 3.814 ( 0.000 3.453 -2.738) 4.407 3.941 ( 0.000 -1.413 1.119) 1.802 3.946 ( 0.000 2.208 6.478) 6.844 3.993 ( 0.000 0.528 -0.952) 1.088 4.009 ( 0.000 0.342 -3.429) 3.446 4.064 ( 0.000 -0.001 1.057) 1.057 4.108 ( 0.000 -0.013 -1.840) 1.840 4.116 ( 0.000 -0.656 -1.033) 1.223 4.280 ( 0.000 0.006 -5.742) 5.742 4.364 ( 0.000 1.673 1.068) 1.985 4.366 ( 0.000 -5.118 3.150) 6.009 4.392 ( 0.000 4.088 -0.345) 4.102 4.439 ( 0.000 -1.632 2.321) 2.838 4.460 ( 0.000 -6.862 1.654) 7.059 4.479 ( 0.000 3.323 0.273) 3.335 4.628 ( 0.000 1.382 0.318) 1.418 4.649 ( 0.000 2.158 -0.348) 2.186 4.800 ( 0.000 -7.696 0.798) 7.738 4.954 ( 0.000 -2.086 -3.912) 4.433 5.087 ( 0.000 4.366 3.206) 5.417 5.186 ( 0.000 5.875 4.462) 7.377 5.217 ( 0.000 4.973 -2.208) 5.441 5.384 ( 0.000 4.662 -3.344) 5.738 6.001 ( 0.000 1.906 0.344) 1.937 6.019 ( 0.000 1.201 -0.400) 1.266 6.115 ( 0.000 1.846 2.472) 3.085 6.304 ( 0.000 -1.865 -5.774) 6.067 6.504 ( 0.000 -2.847 0.219) 2.855 6.507 ( 0.000 -2.639 0.497) 2.686 6.618 ( 0.000 -3.472 -0.020) 3.472 6.624 ( 0.000 -3.824 -0.235) 3.831 7.117 ( 0.000 1.656 0.250) 1.675 7.124 ( 0.000 1.585 -0.062) 1.586 7.193 ( 0.000 1.141 0.984) 1.507 7.197 ( 0.000 1.784 0.514) 1.856 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 5.660 12.745 1.737) 14.053 1.295 ( 6.344 16.370 1.229) 17.599 1.378 ( 4.670 8.552 -4.424) 10.701 1.454 ( -0.401 7.801 -3.016) 8.373 1.547 ( -2.126 5.736 1.465) 6.290 1.659 ( -3.874 9.345 -1.515) 10.230 1.725 ( -6.257 6.113 0.735) 8.778 1.796 ( -4.932 4.826 -1.352) 7.031 1.877 ( 1.578 3.410 0.975) 3.881 1.908 ( 2.800 2.353 2.502) 4.431 1.963 ( 1.123 8.560 -1.019) 8.693 1.991 ( 2.022 5.560 -1.747) 6.168 2.152 ( 1.843 6.181 2.832) 7.044 2.235 ( -0.527 7.016 1.661) 7.230 2.241 ( -0.294 6.033 0.670) 6.077 2.327 ( -4.419 4.614 0.625) 6.419 2.372 ( 0.385 3.877 -2.163) 4.456 2.412 ( 3.081 4.285 -1.655) 5.531 2.437 ( -1.283 8.001 0.524) 8.120 2.576 ( 0.526 4.606 0.684) 4.686 2.621 ( 1.872 2.772 1.053) 3.507 2.680 ( 2.182 7.774 0.011) 8.075 2.767 ( -0.519 3.610 0.036) 3.647 2.832 ( 0.143 4.322 -3.085) 5.312 2.863 ( -3.079 2.139 1.615) 4.082 2.975 ( -9.202 1.092 -3.632) 9.953 3.082 ( 1.770 4.233 3.263) 5.630 3.157 ( -0.276 4.214 2.576) 4.947 3.211 ( 7.896 3.335 1.947) 8.790 3.258 ( 5.532 -2.142 3.334) 6.805 3.303 ( 0.085 3.791 0.790) 3.873 3.359 ( -0.127 6.808 0.003) 6.809 3.369 ( 1.566 -0.045 2.337) 2.814 3.445 ( 1.898 5.311 -3.383) 6.577 3.567 ( -3.092 0.648 -0.285) 3.172 3.624 ( 4.260 0.071 -0.409) 4.281 3.703 ( -3.958 3.978 -2.980) 6.354 3.762 ( -2.635 4.721 -3.360) 6.366 3.855 ( -6.275 1.564 -0.187) 6.469 3.918 ( -4.386 -2.863 1.920) 5.579 3.968 ( -1.927 -0.453 -0.955) 2.197 4.015 ( -4.655 -0.922 -2.309) 5.278 4.026 ( -1.677 1.552 1.890) 2.965 4.056 ( 0.440 -1.299 0.615) 1.503 4.139 ( 4.304 2.469 2.277) 5.459 4.277 ( -2.041 -1.568 0.906) 2.728 4.299 ( -0.175 -0.564 -1.439) 1.556 4.371 ( 0.673 2.045 1.438) 2.589 4.378 ( -1.679 2.024 -1.624) 3.091 4.438 ( 2.996 0.741 -2.849) 4.201 4.528 ( -0.649 0.273 2.592) 2.686 4.578 ( -2.325 0.702 0.934) 2.602 4.649 ( 6.401 -5.738 0.486) 8.610 4.694 ( 5.751 -1.452 0.268) 5.938 4.817 ( 2.542 -4.536 -0.117) 5.201 4.971 ( 0.626 -3.456 -3.794) 5.170 5.090 ( 0.440 4.999 3.003) 5.848 5.147 ( -2.292 6.775 2.894) 7.716 5.239 ( 1.024 4.509 -0.764) 4.687 5.343 ( -3.571 4.893 -2.648) 6.611 6.018 ( 1.592 1.976 0.478) 2.582 6.043 ( 2.201 1.375 -0.525) 2.648 6.100 ( -1.311 1.808 1.957) 2.969 6.223 ( -5.618 -0.227 -2.967) 6.357 6.506 ( 0.643 -2.592 0.566) 2.729 6.545 ( 0.745 -3.896 -1.084) 4.112 6.632 ( 1.339 -4.253 -0.347) 4.472 6.640 ( 1.624 -4.221 -0.407) 4.541 7.122 ( 0.716 1.784 0.496) 1.986 7.138 ( 1.044 1.666 -0.215) 1.977 7.180 ( -1.206 1.461 0.719) 2.026 7.185 ( -0.906 1.650 0.429) 1.931 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -4.688 9.999 1.527) 11.148 1.339 ( 4.688 9.999 1.527) 11.148 1.466 ( -2.576 10.469 3.283) 11.270 1.466 ( 2.576 10.469 3.283) 11.270 1.536 ( -5.633 8.383 -4.586) 11.092 1.536 ( 5.633 8.383 -4.586) 11.092 1.692 ( -3.683 7.378 -3.471) 8.947 1.692 ( 3.683 7.378 -3.471) 8.947 1.914 ( -1.447 1.800 1.515) 2.762 1.914 ( 1.447 1.800 1.515) 2.762 2.004 ( -0.976 7.090 -1.923) 7.411 2.004 ( 0.976 7.090 -1.923) 7.411 2.195 ( -1.786 8.391 3.854) 9.405 2.195 ( 1.786 8.391 3.854) 9.405 2.265 ( -1.521 2.280 0.900) 2.885 2.265 ( 1.521 2.280 0.900) 2.885 2.400 ( -1.915 4.704 0.223) 5.084 2.400 ( 1.915 4.704 0.223) 5.084 2.522 ( -6.460 4.787 -1.288) 8.143 2.522 ( 6.460 4.787 -1.288) 8.143 2.660 ( -4.859 3.426 -3.379) 6.839 2.660 ( 4.859 3.426 -3.379) 6.839 2.807 ( -4.358 3.497 -2.230) 6.016 2.807 ( 4.358 3.497 -2.230) 6.016 2.837 ( -1.967 8.331 4.472) 9.658 2.837 ( 1.967 8.331 4.472) 9.658 3.123 ( -2.148 4.567 3.011) 5.876 3.123 ( 2.148 4.567 3.011) 5.876 3.327 ( -3.213 1.358 0.655) 3.549 3.327 ( 3.213 1.358 0.655) 3.549 3.357 ( -2.822 1.103 1.344) 3.314 3.357 ( 2.822 1.103 1.344) 3.314 3.450 ( -5.130 3.972 0.105) 6.489 3.450 ( 5.130 3.972 0.105) 6.489 3.519 ( -10.216 -0.189 0.350) 10.223 3.519 ( 10.216 -0.189 0.350) 10.223 3.720 ( -2.015 2.900 -1.144) 3.713 3.720 ( 2.015 2.900 -1.144) 3.713 3.828 ( -4.754 0.206 -6.101) 7.737 3.828 ( 4.754 0.206 -6.101) 7.737 3.934 ( -0.450 1.048 1.069) 1.563 3.934 ( 0.450 1.048 1.069) 1.563 4.050 ( -1.122 -0.429 2.476) 2.752 4.050 ( 1.122 -0.429 2.476) 2.752 4.222 ( -3.305 0.468 1.940) 3.861 4.222 ( 3.305 0.468 1.940) 3.861 4.325 ( -2.316 0.434 -2.605) 3.512 4.325 ( 2.316 0.434 -2.605) 3.512 4.432 ( -4.103 2.332 1.548) 4.967 4.432 ( 4.103 2.332 1.548) 4.967 4.527 ( -3.182 -0.829 -1.810) 3.754 4.527 ( 3.182 -0.829 -1.810) 3.754 4.734 ( -2.285 -4.047 2.980) 5.521 4.734 ( 2.285 -4.047 2.980) 5.521 4.930 ( -5.125 -4.103 -3.769) 7.570 4.930 ( 5.125 -4.103 -3.769) 7.570 5.109 ( -1.376 5.933 2.870) 6.733 5.109 ( 1.376 5.933 2.870) 6.733 5.269 ( -2.528 5.292 -1.227) 5.992 5.269 ( 2.528 5.292 -1.227) 5.992 6.059 ( -1.954 2.147 0.855) 3.026 6.059 ( 1.954 2.147 0.855) 3.026 6.116 ( -4.212 0.898 -0.899) 4.399 6.116 ( 4.212 0.898 -0.899) 4.399 6.529 ( -1.366 -3.238 -0.019) 3.515 6.529 ( 1.366 -3.238 -0.019) 3.515 6.658 ( -0.340 -4.968 -0.813) 5.046 6.658 ( 0.340 -4.968 -0.813) 5.046 7.148 ( -1.605 1.804 0.579) 2.483 7.148 ( 1.605 1.804 0.579) 2.483 7.163 ( -1.185 1.664 -0.011) 2.042 7.163 ( 1.185 1.664 -0.011) 2.042 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 0.000 10.574 -0.643) 10.593 1.524 ( 0.000 12.341 3.192) 12.747 1.544 ( 0.000 11.912 -5.791) 13.245 1.656 ( 0.000 11.280 -1.838) 11.429 1.673 ( 0.000 4.441 6.301) 7.709 1.843 ( 0.000 4.854 1.603) 5.112 1.900 ( 0.000 2.701 -0.472) 2.742 1.900 ( 0.000 4.254 1.901) 4.659 1.931 ( 0.000 2.797 0.318) 2.815 1.979 ( 0.000 0.418 -5.910) 5.925 1.986 ( 0.000 3.298 0.212) 3.305 2.088 ( 0.000 4.401 -4.231) 6.105 2.206 ( 0.000 3.909 2.544) 4.664 2.321 ( 0.000 1.424 -2.457) 2.840 2.419 ( 0.000 -0.986 2.190) 2.402 2.420 ( 0.000 7.005 1.929) 7.266 2.471 ( 0.000 6.165 2.125) 6.520 2.541 ( 0.000 2.954 0.901) 3.088 2.556 ( 0.000 1.737 -1.624) 2.378 2.648 ( 0.000 1.658 0.018) 1.658 2.699 ( 0.000 -3.349 -1.600) 3.712 2.738 ( 0.000 4.628 -5.703) 7.345 2.756 ( 0.000 7.370 1.689) 7.561 2.759 ( 0.000 5.535 1.183) 5.660 2.998 ( 0.000 2.825 -0.386) 2.851 2.999 ( 0.000 -3.948 0.410) 3.969 3.111 ( 0.000 0.014 3.196) 3.196 3.176 ( 0.000 0.239 5.845) 5.849 3.236 ( 0.000 -1.327 7.972) 8.081 3.285 ( 0.000 -3.281 -3.943) 5.129 3.387 ( 0.000 12.870 3.870) 13.440 3.428 ( 0.000 2.393 -5.672) 6.156 3.455 ( 0.000 4.080 2.282) 4.675 3.534 ( 0.000 3.146 -3.499) 4.705 3.591 ( 0.000 11.459 -3.133) 11.879 3.624 ( 0.000 -5.045 -3.369) 6.067 3.768 ( 0.000 -3.690 0.080) 3.690 3.845 ( 0.000 -5.270 -1.052) 5.374 3.954 ( 0.000 -1.372 2.110) 2.516 3.958 ( 0.000 3.689 -0.937) 3.806 3.966 ( 0.000 -1.284 -1.109) 1.697 4.009 ( 0.000 -1.555 -0.964) 1.830 4.063 ( 0.000 1.875 -0.388) 1.915 4.069 ( 0.000 1.207 -0.228) 1.229 4.189 ( 0.000 6.176 2.276) 6.582 4.253 ( 0.000 -1.795 0.115) 1.799 4.269 ( 0.000 -2.598 1.142) 2.838 4.331 ( 0.000 -2.344 1.970) 3.062 4.406 ( 0.000 0.731 -0.383) 0.825 4.422 ( 0.000 2.142 -0.238) 2.155 4.487 ( 0.000 2.123 1.069) 2.377 4.547 ( 0.000 2.754 -0.554) 2.809 4.679 ( 0.000 2.414 0.217) 2.424 4.709 ( 0.000 3.268 -0.326) 3.284 4.714 ( 0.000 -0.684 1.255) 1.429 4.910 ( 0.000 -2.699 -4.908) 5.601 5.229 ( 0.000 8.962 2.706) 9.362 5.344 ( 0.000 8.685 3.687) 9.436 5.353 ( 0.000 7.677 -2.085) 7.955 5.476 ( 0.000 4.378 -1.730) 4.707 5.991 ( 0.000 -2.604 0.164) 2.609 5.999 ( 0.000 -2.891 -0.156) 2.895 6.108 ( 0.000 -2.251 1.520) 2.716 6.227 ( 0.000 -5.380 -3.404) 6.367 6.452 ( 0.000 -2.087 0.224) 2.099 6.461 ( 0.000 -1.711 -0.069) 1.712 6.546 ( 0.000 -3.636 -0.011) 3.636 6.547 ( 0.000 -3.350 -0.030) 3.350 7.169 ( 0.000 2.950 0.077) 2.951 7.171 ( 0.000 2.718 -0.023) 2.719 7.231 ( 0.000 2.336 0.669) 2.430 7.241 ( 0.000 2.349 0.175) 2.355 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 3.309 10.113 -0.347) 10.646 1.543 ( 2.118 8.978 0.554) 9.241 1.604 ( 2.682 11.345 -2.227) 11.868 1.627 ( -0.217 8.328 0.472) 8.345 1.678 ( -0.322 7.077 3.643) 7.966 1.828 ( -3.531 5.783 0.166) 6.778 1.840 ( -2.120 5.650 -2.245) 6.438 1.881 ( -2.752 3.346 -1.840) 4.707 1.931 ( 0.303 1.776 1.269) 2.203 1.963 ( 0.973 2.897 1.478) 3.395 2.061 ( 2.907 1.603 -3.493) 4.819 2.090 ( 0.844 4.093 -3.686) 5.572 2.255 ( 4.050 4.276 1.408) 6.055 2.330 ( -3.512 -0.143 0.857) 3.618 2.342 ( 0.278 1.891 2.100) 2.839 2.398 ( -1.684 7.778 3.098) 8.541 2.466 ( -1.452 3.558 0.545) 3.881 2.509 ( 3.209 5.780 -0.429) 6.625 2.553 ( -2.140 4.591 -2.906) 5.840 2.643 ( -2.575 2.753 -0.754) 3.844 2.719 ( 0.939 5.322 0.975) 5.492 2.802 ( 3.368 3.360 -2.962) 5.604 2.817 ( 5.326 -3.600 -1.035) 6.511 2.862 ( 1.372 5.231 0.999) 5.500 2.894 ( -1.334 2.319 -0.792) 2.790 2.968 ( -5.481 -0.105 -0.783) 5.538 3.084 ( 0.928 -2.693 5.421) 6.123 3.167 ( 1.494 -3.078 6.227) 7.105 3.244 ( -2.351 -2.427 4.502) 5.629 3.294 ( 3.285 1.204 0.305) 3.512 3.436 ( 4.111 13.095 3.579) 14.184 3.451 ( -1.336 2.549 -3.931) 4.872 3.498 ( -1.127 2.915 -1.068) 3.303 3.521 ( 3.772 -0.420 -3.986) 5.504 3.549 ( -4.475 -0.292 -2.071) 4.940 3.626 ( 1.434 4.098 -1.555) 4.612 3.804 ( 2.622 -2.036 -0.457) 3.351 3.823 ( -7.952 -1.305 0.056) 8.058 3.871 ( -0.181 0.063 -0.939) 0.958 3.888 ( -5.473 -0.646 -1.611) 5.742 3.897 ( -4.396 3.646 0.512) 5.734 3.988 ( -1.318 -2.719 0.419) 3.051 4.032 ( -0.431 -0.188 1.122) 1.217 4.052 ( -1.569 2.356 -2.968) 4.101 4.216 ( 2.076 4.552 1.944) 5.367 4.272 ( 0.741 0.770 0.896) 1.394 4.289 ( 0.537 0.708 -0.726) 1.148 4.357 ( -0.153 -2.277 -0.888) 2.449 4.402 ( 1.313 1.416 1.973) 2.761 4.472 ( 3.369 2.307 -0.667) 4.137 4.546 ( -0.770 1.781 2.705) 3.329 4.571 ( 6.476 -1.017 1.487) 6.722 4.638 ( -3.976 3.679 -0.057) 5.417 4.702 ( 1.407 0.906 -1.847) 2.493 4.756 ( 2.907 -1.521 0.264) 3.291 4.907 ( -0.911 -3.283 -4.224) 5.427 5.241 ( 1.171 9.160 2.664) 9.611 5.318 ( -1.812 9.238 2.793) 9.819 5.367 ( 0.937 7.316 -1.366) 7.501 5.448 ( -2.348 5.289 -1.642) 6.015 6.009 ( 1.638 -2.614 0.273) 3.097 6.023 ( 2.244 -2.987 -0.275) 3.746 6.092 ( -1.497 -2.392 1.206) 3.068 6.175 ( -4.064 -4.269 -2.071) 6.247 6.461 ( 0.248 -1.696 0.177) 1.723 6.475 ( 0.911 -2.703 -0.416) 2.882 6.548 ( 0.531 -3.808 -0.026) 3.845 6.558 ( 0.759 -3.724 -0.333) 3.815 7.174 ( 0.765 2.943 0.302) 3.056 7.185 ( 1.024 2.667 -0.165) 2.861 7.223 ( -0.825 2.444 0.532) 2.634 7.231 ( -0.915 2.449 0.142) 2.618 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -3.435 8.929 0.382) 9.574 1.536 ( 3.435 8.929 0.382) 9.574 1.628 ( -3.324 6.408 0.920) 7.277 1.628 ( 3.324 6.408 0.920) 7.277 1.727 ( -5.325 8.325 -0.431) 9.892 1.727 ( 5.325 8.325 -0.431) 9.892 1.834 ( -1.475 6.171 -2.780) 6.927 1.834 ( 1.475 6.171 -2.780) 6.927 1.949 ( -1.383 1.482 2.444) 3.175 1.949 ( 1.383 1.482 2.444) 3.175 2.102 ( -0.837 2.572 -4.329) 5.105 2.102 ( 0.837 2.572 -4.329) 5.105 2.305 ( -1.030 2.669 0.383) 2.886 2.305 ( 1.030 2.669 0.383) 2.886 2.366 ( -2.239 7.198 3.711) 8.402 2.366 ( 2.239 7.198 3.711) 8.402 2.477 ( -2.533 3.592 1.127) 4.538 2.477 ( 2.533 3.592 1.127) 4.538 2.640 ( -5.252 5.640 -2.909) 8.237 2.640 ( 5.252 5.640 -2.909) 8.237 2.684 ( -5.807 0.879 -1.095) 5.975 2.684 ( 5.807 0.879 -1.095) 5.975 2.849 ( -1.264 2.578 -0.195) 2.878 2.849 ( 1.264 2.578 -0.195) 2.878 2.966 ( -0.734 2.721 1.270) 3.091 2.966 ( 0.734 2.721 1.270) 3.091 3.140 ( -4.383 -1.961 4.578) 6.634 3.140 ( 4.383 -1.961 4.578) 6.634 3.291 ( -8.319 -6.604 1.480) 10.724 3.291 ( 8.319 -6.604 1.480) 10.724 3.422 ( -5.242 0.662 -0.469) 5.304 3.422 ( 5.242 0.662 -0.469) 5.304 3.536 ( -1.745 3.607 -2.006) 4.481 3.536 ( 1.745 3.607 -2.006) 4.481 3.571 ( -7.636 8.545 0.914) 11.496 3.571 ( 7.636 8.545 0.914) 11.496 3.763 ( -4.872 1.573 -1.092) 5.235 3.763 ( 4.872 1.573 -1.092) 5.235 3.852 ( -1.141 0.784 -3.058) 3.357 3.852 ( 1.141 0.784 -3.058) 3.357 3.925 ( -3.414 -2.540 1.188) 4.418 3.925 ( 3.414 -2.540 1.188) 4.418 4.029 ( -0.612 0.780 -1.051) 1.445 4.029 ( 0.612 0.780 -1.051) 1.445 4.256 ( -1.606 2.757 1.106) 3.377 4.256 ( 1.606 2.757 1.106) 3.377 4.322 ( -2.074 0.282 -1.267) 2.447 4.322 ( 2.074 0.282 -1.267) 2.447 4.473 ( -4.018 1.968 2.597) 5.174 4.473 ( 4.018 1.968 2.597) 5.174 4.555 ( -3.371 2.763 -0.142) 4.361 4.555 ( 3.371 2.763 -0.142) 4.361 4.687 ( -3.357 -0.966 1.006) 3.635 4.687 ( 3.357 -0.966 1.006) 3.635 4.850 ( -4.597 -3.635 -3.096) 6.628 4.850 ( 4.597 -3.635 -3.096) 6.628 5.276 ( -2.038 9.400 2.754) 10.005 5.276 ( 2.038 9.400 2.754) 10.005 5.397 ( -2.104 6.828 -1.575) 7.316 5.397 ( 2.104 6.828 -1.575) 7.316 6.051 ( -2.181 -2.568 0.641) 3.430 6.051 ( 2.181 -2.568 0.641) 3.430 6.088 ( -3.838 -3.348 -0.790) 5.154 6.088 ( 3.838 -3.348 -0.790) 5.154 6.472 ( -0.694 -2.150 0.011) 2.260 6.472 ( 0.694 -2.150 0.011) 2.260 6.564 ( -0.413 -4.167 -0.448) 4.212 6.564 ( 0.413 -4.167 -0.448) 4.212 7.198 ( -1.358 2.773 0.399) 3.113 7.198 ( 1.358 2.773 0.399) 3.113 7.209 ( -1.127 2.552 -0.041) 2.790 7.209 ( 1.127 2.552 -0.041) 2.790 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 0.000 8.913 1.000) 8.969 1.721 ( 0.000 5.548 -3.806) 6.729 1.751 ( 0.000 3.804 3.693) 5.302 1.778 ( 0.000 9.681 2.110) 9.908 1.834 ( 0.000 4.649 -1.073) 4.771 1.897 ( 0.000 0.591 1.339) 1.464 1.949 ( 0.000 0.986 -0.204) 1.007 1.953 ( 0.000 -0.927 -2.399) 2.572 1.984 ( 0.000 3.326 -0.003) 3.326 1.995 ( 0.000 3.190 -1.268) 3.433 2.037 ( 0.000 1.748 1.435) 2.261 2.126 ( 0.000 -0.848 -1.492) 1.716 2.303 ( 0.000 5.406 -0.609) 5.440 2.347 ( 0.000 -2.179 2.963) 3.678 2.355 ( 0.000 2.795 -1.115) 3.009 2.501 ( 0.000 -5.774 -1.990) 6.107 2.525 ( 0.000 -2.392 -0.221) 2.402 2.543 ( 0.000 -1.456 -1.818) 2.329 2.606 ( 0.000 2.866 0.431) 2.898 2.655 ( 0.000 1.560 2.538) 2.979 2.676 ( 0.000 5.851 1.141) 5.961 2.803 ( 0.000 1.946 0.276) 1.966 2.930 ( 0.000 8.834 1.695) 8.995 2.940 ( 0.000 1.085 0.656) 1.268 3.001 ( 0.000 10.344 -0.191) 10.346 3.073 ( 0.000 3.996 -2.258) 4.590 3.123 ( 0.000 1.663 1.874) 2.506 3.183 ( 0.000 0.982 4.294) 4.404 3.196 ( 0.000 -4.111 -2.855) 5.005 3.208 ( 0.000 1.574 2.411) 2.880 3.417 ( 0.000 -2.226 -5.670) 6.091 3.455 ( 0.000 -8.818 -4.329) 9.823 3.491 ( 0.000 -5.940 -1.861) 6.224 3.498 ( 0.000 -0.006 -1.852) 1.852 3.604 ( 0.000 -2.163 3.040) 3.731 3.659 ( 0.000 -7.028 1.080) 7.111 3.704 ( 0.000 -1.897 1.116) 2.201 3.761 ( 0.000 -8.765 -1.642) 8.918 3.803 ( 0.000 1.575 4.700) 4.956 3.914 ( 0.000 6.639 0.238) 6.644 4.042 ( 0.000 1.366 0.197) 1.380 4.102 ( 0.000 6.475 -2.469) 6.930 4.160 ( 0.000 6.519 0.547) 6.542 4.189 ( 0.000 6.975 -1.078) 7.057 4.253 ( 0.000 -3.500 2.929) 4.564 4.268 ( 0.000 1.612 0.160) 1.620 4.301 ( 0.000 3.336 1.097) 3.511 4.302 ( 0.000 3.648 1.843) 4.087 4.417 ( 0.000 -0.190 0.532) 0.564 4.476 ( 0.000 2.064 -0.191) 2.073 4.497 ( 0.000 -0.346 0.080) 0.355 4.585 ( 0.000 0.241 -3.167) 3.176 4.686 ( 0.000 0.473 1.614) 1.682 4.760 ( 0.000 2.647 0.327) 2.668 4.767 ( 0.000 2.033 -0.131) 2.037 4.831 ( 0.000 -4.791 -3.995) 6.238 5.425 ( 0.000 9.284 1.392) 9.388 5.510 ( 0.000 6.818 -1.904) 7.079 5.520 ( 0.000 7.992 1.855) 8.204 5.565 ( 0.000 4.149 0.103) 4.150 5.908 ( 0.000 -4.980 0.178) 4.983 5.913 ( 0.000 -5.087 -0.026) 5.087 6.042 ( 0.000 -3.505 0.641) 3.563 6.100 ( 0.000 -6.399 -1.679) 6.616 6.424 ( 0.000 -0.466 0.230) 0.520 6.439 ( 0.000 -0.410 -0.357) 0.544 6.479 ( 0.000 -2.792 0.183) 2.798 6.486 ( 0.000 -2.487 -0.102) 2.489 7.222 ( 0.000 1.979 0.025) 1.980 7.223 ( 0.000 2.024 -0.001) 2.024 7.276 ( 0.000 1.791 0.325) 1.820 7.283 ( 0.000 1.501 0.043) 1.501 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 2.001 7.485 1.270) 7.851 1.722 ( -0.785 7.755 -0.071) 7.795 1.755 ( -0.386 4.796 1.480) 5.034 1.765 ( 0.475 3.731 -0.409) 3.783 1.822 ( -0.864 5.687 0.193) 5.756 1.884 ( -1.639 0.380 -1.071) 1.994 1.921 ( -0.471 1.375 -0.378) 1.501 1.935 ( -0.585 1.267 -0.668) 1.547 1.985 ( -0.479 4.362 0.673) 4.439 2.006 ( -1.408 1.327 1.928) 2.732 2.069 ( 2.594 -0.773 -2.008) 3.370 2.130 ( 0.376 -0.465 -2.497) 2.567 2.320 ( 1.134 1.597 0.933) 2.170 2.352 ( 2.749 4.136 0.696) 5.015 2.395 ( 3.113 3.441 -0.248) 4.647 2.502 ( -2.617 -1.868 -1.541) 3.565 2.511 ( 0.776 -0.053 -1.038) 1.297 2.553 ( 0.618 3.367 -0.822) 3.521 2.650 ( 2.955 5.330 2.120) 6.453 2.689 ( 4.658 -3.101 2.935) 6.319 2.765 ( 7.131 -3.038 -0.445) 7.764 2.816 ( -0.187 8.700 -2.055) 8.941 2.861 ( -4.584 2.138 1.119) 5.181 2.914 ( -2.671 2.921 0.696) 4.019 2.999 ( -6.657 1.783 2.650) 7.384 3.045 ( 2.898 8.470 0.096) 8.953 3.074 ( -2.035 3.757 2.004) 4.719 3.133 ( -0.450 1.001 2.252) 2.505 3.204 ( -2.023 -1.172 0.794) 2.469 3.264 ( 2.935 -1.118 -0.777) 3.235 3.341 ( -7.658 -8.741 -4.453) 12.445 3.415 ( -3.164 -7.463 -4.636) 9.338 3.486 ( 1.636 -2.943 -1.396) 3.645 3.525 ( 0.965 -3.078 -2.813) 4.280 3.646 ( 3.750 -2.063 3.043) 5.252 3.690 ( 1.988 -4.977 0.203) 5.363 3.713 ( 1.285 -2.460 0.998) 2.949 3.759 ( 0.142 -6.459 -1.587) 6.653 3.806 ( -0.095 3.444 3.600) 4.983 3.874 ( -2.868 4.647 -0.290) 5.469 3.993 ( -3.360 2.907 1.653) 4.740 4.091 ( -6.219 9.974 0.782) 11.780 4.114 ( 0.726 6.792 -2.776) 7.373 4.151 ( -0.555 6.949 -1.542) 7.139 4.274 ( 0.876 -2.868 3.420) 4.548 4.289 ( 2.024 1.426 0.617) 2.552 4.312 ( 1.178 1.194 0.987) 1.946 4.337 ( -0.868 -0.167 -1.143) 1.444 4.435 ( 3.486 2.300 2.262) 4.749 4.527 ( 3.121 2.395 -1.120) 4.090 4.552 ( 5.565 -0.710 0.779) 5.664 4.595 ( -0.849 2.228 -0.746) 2.499 4.694 ( 1.620 -1.407 -0.921) 2.335 4.707 ( -3.892 2.366 -0.581) 4.591 4.754 ( -1.433 0.687 0.468) 1.656 4.826 ( -1.155 -4.260 -2.824) 5.240 5.438 ( 1.187 9.214 1.415) 9.397 5.505 ( -1.271 8.375 1.558) 8.613 5.517 ( 0.557 6.577 -1.468) 6.762 5.555 ( -0.845 4.832 -0.207) 4.910 5.926 ( 1.686 -4.909 0.190) 5.194 5.935 ( 2.031 -5.141 -0.133) 5.529 6.021 ( -1.879 -3.833 0.507) 4.299 6.063 ( -3.033 -5.885 -1.187) 6.726 6.438 ( 0.784 -0.854 -0.030) 1.159 6.440 ( 0.134 -0.353 -0.086) 0.388 6.480 ( 0.288 -2.690 0.146) 2.709 6.491 ( 0.314 -2.722 -0.257) 2.752 7.229 ( 0.737 2.096 0.149) 2.227 7.234 ( 0.873 1.824 -0.081) 2.024 7.269 ( -0.673 1.825 0.268) 1.963 7.275 ( -0.756 1.592 0.039) 1.763 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -2.499 5.743 1.474) 6.434 1.688 ( 2.499 5.743 1.474) 6.434 1.751 ( -0.817 4.980 0.400) 5.063 1.751 ( 0.817 4.980 0.400) 5.063 1.850 ( -2.222 3.746 -1.512) 4.611 1.850 ( 2.222 3.746 -1.512) 4.611 1.918 ( -0.729 1.358 -0.235) 1.559 1.918 ( 0.729 1.358 -0.235) 1.559 1.982 ( -0.458 2.522 1.820) 3.143 1.982 ( 0.458 2.522 1.820) 3.143 2.115 ( -1.694 -1.196 -2.941) 3.598 2.115 ( 1.694 -1.196 -2.941) 3.598 2.362 ( -1.975 2.497 -1.028) 3.346 2.362 ( 1.975 2.497 -1.028) 3.346 2.452 ( -1.894 0.207 0.708) 2.032 2.452 ( 1.894 0.207 0.708) 2.032 2.579 ( -0.459 6.965 1.724) 7.190 2.579 ( 0.459 6.965 1.724) 7.190 2.683 ( -6.850 3.056 -0.586) 7.524 2.683 ( 6.850 3.056 -0.586) 7.524 2.824 ( -3.481 3.211 -0.098) 4.737 2.824 ( 3.481 3.211 -0.098) 4.737 2.849 ( -2.012 3.220 0.114) 3.798 2.849 ( 2.012 3.220 0.114) 3.798 3.000 ( -5.996 -3.410 3.267) 7.633 3.000 ( 5.996 -3.410 3.267) 7.633 3.132 ( -2.131 0.480 0.552) 2.253 3.132 ( 2.131 0.480 0.552) 2.253 3.157 ( -2.159 -0.878 0.752) 2.449 3.157 ( 2.159 -0.878 0.752) 2.449 3.349 ( -3.329 -4.383 -3.622) 6.588 3.349 ( 3.329 -4.383 -3.622) 6.588 3.523 ( -1.357 -5.276 -2.470) 5.981 3.523 ( 1.357 -5.276 -2.470) 5.981 3.697 ( -0.780 -1.650 -0.287) 1.847 3.697 ( 0.780 -1.650 -0.287) 1.847 3.768 ( -2.503 -1.543 1.735) 3.414 3.768 ( 2.503 -1.543 1.735) 3.414 3.809 ( -3.758 -1.170 -0.569) 3.977 3.809 ( 3.758 -1.170 -0.569) 3.977 3.981 ( -3.231 9.724 3.003) 10.678 3.981 ( 3.231 9.724 3.003) 10.678 4.134 ( -1.145 7.396 -3.079) 8.093 4.134 ( 1.145 7.396 -3.079) 8.093 4.296 ( -1.378 -0.946 1.576) 2.297 4.296 ( 1.378 -0.946 1.576) 2.297 4.325 ( -0.655 0.127 0.561) 0.871 4.325 ( 0.655 0.127 0.561) 0.871 4.525 ( -4.299 3.120 1.241) 5.455 4.525 ( 4.299 3.120 1.241) 5.455 4.611 ( -3.753 1.764 -1.017) 4.270 4.611 ( 3.753 1.764 -1.017) 4.270 4.676 ( -4.399 0.004 0.269) 4.408 4.676 ( 4.399 0.004 0.269) 4.408 4.776 ( -3.339 -3.530 -1.783) 5.176 4.776 ( 3.339 -3.530 -1.783) 5.176 5.471 ( -1.776 8.894 1.525) 9.197 5.471 ( 1.776 8.894 1.525) 9.197 5.534 ( -0.992 5.984 -0.951) 6.139 5.534 ( 0.992 5.984 -0.951) 6.139 5.972 ( -2.403 -4.509 0.249) 5.115 5.972 ( 2.403 -4.509 0.249) 5.115 5.993 ( -3.260 -5.340 -0.462) 6.274 5.993 ( 3.260 -5.340 -0.462) 6.274 6.443 ( -0.156 -0.602 0.016) 0.622 6.443 ( 0.156 -0.602 0.016) 0.622 6.491 ( -0.410 -2.869 -0.188) 2.904 6.491 ( 0.410 -2.869 -0.188) 2.904 7.249 ( -1.092 1.977 0.199) 2.267 7.249 ( 1.092 1.977 0.199) 2.267 7.255 ( -1.010 1.712 -0.021) 1.988 7.255 ( 1.010 1.712 -0.021) 1.988 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 0.000 -2.837 0.174) 2.842 1.756 ( 0.000 2.837 0.174) 2.842 1.824 ( 0.000 -4.143 -0.268) 4.152 1.824 ( 0.000 4.143 -0.268) 4.152 1.888 ( 0.000 -1.548 -1.320) 2.034 1.888 ( 0.000 1.548 -1.320) 2.034 1.947 ( 0.000 -0.833 -0.513) 0.978 1.947 ( 0.000 0.833 -0.513) 0.978 2.048 ( 0.000 -1.129 2.164) 2.441 2.048 ( 0.000 1.129 2.164) 2.441 2.070 ( 0.000 -4.250 0.865) 4.337 2.070 ( 0.000 4.250 0.865) 4.337 2.364 ( 0.000 -4.298 0.130) 4.300 2.364 ( 0.000 4.298 0.130) 4.300 2.418 ( 0.000 -1.799 -0.922) 2.021 2.418 ( 0.000 1.799 -0.922) 2.021 2.463 ( 0.000 -0.792 -1.062) 1.325 2.463 ( 0.000 0.792 -1.062) 1.325 2.673 ( 0.000 -1.048 0.237) 1.075 2.673 ( 0.000 1.048 0.237) 1.075 2.774 ( 0.000 -3.625 5.833) 6.867 2.774 ( 0.000 3.625 5.833) 6.867 3.017 ( 0.000 -4.442 -4.722) 6.483 3.017 ( 0.000 4.442 -4.722) 6.483 3.096 ( 0.000 -2.053 0.340) 2.081 3.096 ( 0.000 2.053 0.340) 2.081 3.174 ( 0.000 -1.415 -0.776) 1.614 3.174 ( 0.000 1.415 -0.776) 1.614 3.282 ( 0.000 -7.772 1.176) 7.861 3.282 ( 0.000 7.772 1.176) 7.861 3.305 ( 0.000 -7.297 -2.434) 7.692 3.305 ( 0.000 7.297 -2.434) 7.692 3.483 ( 0.000 -5.382 -3.119) 6.220 3.483 ( 0.000 5.382 -3.119) 6.220 3.515 ( 0.000 -3.185 0.891) 3.307 3.515 ( 0.000 3.185 0.891) 3.307 3.628 ( 0.000 -2.381 1.194) 2.663 3.628 ( 0.000 2.381 1.194) 2.663 3.959 ( 0.000 -2.954 2.404) 3.809 3.959 ( 0.000 2.954 2.404) 3.809 4.111 ( 0.000 -6.644 3.401) 7.464 4.111 ( 0.000 6.644 3.401) 7.464 4.237 ( 0.000 -2.684 -0.340) 2.706 4.237 ( 0.000 2.684 -0.340) 2.706 4.274 ( 0.000 -3.541 -0.768) 3.623 4.274 ( 0.000 3.541 -0.768) 3.623 4.349 ( 0.000 -1.769 -0.868) 1.971 4.349 ( 0.000 1.769 -0.868) 1.971 4.434 ( 0.000 -3.338 1.762) 3.774 4.434 ( 0.000 3.338 1.762) 3.774 4.549 ( 0.000 -3.063 -2.621) 4.032 4.549 ( 0.000 3.063 -2.621) 4.032 4.730 ( 0.000 -3.732 -0.817) 3.821 4.730 ( 0.000 3.732 -0.817) 3.821 4.792 ( 0.000 -0.311 0.040) 0.314 4.792 ( 0.000 0.311 0.040) 0.314 5.562 ( 0.000 -2.659 -0.090) 2.661 5.562 ( 0.000 2.659 -0.090) 2.661 5.629 ( 0.000 -0.538 0.336) 0.634 5.629 ( 0.000 0.538 0.336) 0.634 5.835 ( 0.000 -0.214 0.245) 0.325 5.835 ( 0.000 0.214 0.245) 0.325 6.008 ( 0.000 -1.376 -0.377) 1.427 6.008 ( 0.000 1.376 -0.377) 1.427 6.433 ( 0.000 -1.087 0.065) 1.089 6.433 ( 0.000 1.087 0.065) 1.089 6.449 ( 0.000 -0.859 -0.098) 0.864 6.449 ( 0.000 0.859 -0.098) 0.864 7.244 ( 0.000 -0.032 0.008) 0.033 7.244 ( 0.000 0.032 0.008) 0.033 7.297 ( 0.000 -0.176 0.112) 0.209 7.297 ( 0.000 0.176 0.112) 0.209 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 0.171 -3.666 0.831) 3.763 1.756 ( 0.171 3.666 0.831) 3.763 1.822 ( -1.091 -0.205 -1.039) 1.521 1.822 ( -1.091 0.205 -1.039) 1.521 1.879 ( -0.030 -0.397 0.533) 0.666 1.879 ( -0.030 0.397 0.533) 0.666 1.930 ( -0.957 -0.973 0.485) 1.448 1.930 ( -0.957 0.973 0.485) 1.448 2.035 ( 0.448 -1.949 0.774) 2.144 2.035 ( 0.448 1.949 0.774) 2.144 2.081 ( -0.478 -3.909 -0.655) 3.993 2.081 ( -0.478 3.909 -0.655) 3.993 2.378 ( 0.838 -3.563 -2.151) 4.245 2.378 ( 0.838 3.563 -2.151) 4.245 2.452 ( -0.188 -2.507 -1.035) 2.719 2.452 ( -0.188 2.507 -1.035) 2.719 2.539 ( 9.446 -2.114 1.194) 9.753 2.539 ( 9.446 2.114 1.194) 9.753 2.673 ( 1.516 -3.412 0.824) 3.824 2.673 ( 1.516 3.412 0.824) 3.824 2.795 ( 0.305 -5.707 5.832) 8.166 2.795 ( 0.305 5.707 5.832) 8.166 2.970 ( -3.396 -0.911 -2.119) 4.105 2.970 ( -3.396 0.911 -2.119) 4.105 3.072 ( -1.855 -5.096 -0.107) 5.424 3.072 ( -1.855 5.096 -0.107) 5.424 3.166 ( -8.827 -5.129 -1.625) 10.338 3.166 ( -8.827 5.129 -1.625) 10.338 3.207 ( 1.313 -2.063 -1.600) 2.922 3.207 ( 1.313 2.063 -1.600) 2.922 3.290 ( -0.719 -4.578 -1.463) 4.860 3.290 ( -0.719 4.578 -1.463) 4.860 3.500 ( 1.609 -2.919 -1.456) 3.637 3.500 ( 1.609 2.919 -1.456) 3.637 3.525 ( 0.773 -2.525 0.345) 2.663 3.525 ( 0.773 2.525 0.345) 2.663 3.687 ( 4.474 -1.178 0.917) 4.716 3.687 ( 4.474 1.178 0.917) 4.716 3.909 ( -4.460 -1.385 0.958) 4.768 3.909 ( -4.460 1.385 0.958) 4.768 4.119 ( 1.306 -7.733 3.455) 8.570 4.119 ( 1.306 7.733 3.455) 8.570 4.255 ( -0.419 -3.688 -0.749) 3.787 4.255 ( -0.419 3.688 -0.749) 3.787 4.274 ( -1.769 -3.913 0.258) 4.302 4.274 ( -1.768 3.913 0.258) 4.302 4.293 ( -0.095 -3.670 -0.206) 3.677 4.293 ( -0.095 3.670 -0.206) 3.677 4.498 ( 4.236 -3.070 0.852) 5.300 4.498 ( 4.236 3.070 0.852) 5.300 4.596 ( 3.439 -2.380 -2.672) 4.963 4.596 ( 3.439 2.380 -2.672) 4.963 4.700 ( -2.385 -2.293 0.028) 3.308 4.700 ( -2.385 2.293 0.028) 3.308 4.771 ( -2.028 -1.174 -0.202) 2.352 4.771 ( -2.028 1.174 -0.202) 2.352 5.572 ( 0.897 -2.374 -0.019) 2.538 5.572 ( 0.897 2.374 -0.019) 2.538 5.619 ( -0.879 -0.902 0.278) 1.290 5.619 ( -0.879 0.902 0.278) 1.290 5.857 ( 2.083 -0.332 0.129) 2.113 5.857 ( 2.083 0.332 0.129) 2.113 5.979 ( -2.552 -1.041 -0.295) 2.772 5.979 ( -2.552 1.041 -0.295) 2.772 6.440 ( 0.543 -0.822 0.020) 0.986 6.440 ( 0.543 0.822 0.020) 0.986 6.450 ( 0.071 -1.013 -0.085) 1.019 6.450 ( 0.071 1.013 -0.085) 1.019 7.253 ( 0.762 -0.142 0.023) 0.775 7.253 ( 0.762 0.142 0.023) 0.775 7.290 ( -0.657 -0.145 0.096) 0.679 7.290 ( -0.657 0.145 0.096) 0.679 ======================= Grid point 99 (42/63) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -1.932 -2.496 1.169) 3.366 1.777 ( 1.659 -2.447 1.169) 3.179 1.777 ( -1.659 2.447 1.169) 3.179 1.777 ( 1.932 2.496 1.169) 3.366 1.906 ( -1.052 -2.016 -0.141) 2.278 1.906 ( 0.039 -1.946 -0.141) 1.952 1.906 ( -0.039 1.946 -0.141) 1.952 1.906 ( 1.052 2.016 -0.141) 2.278 2.058 ( -1.405 -4.032 -0.722) 4.330 2.058 ( 1.400 -4.032 -0.722) 4.328 2.058 ( -1.400 4.032 -0.722) 4.328 2.058 ( 1.405 4.032 -0.722) 4.330 2.413 ( -1.976 -2.559 -1.543) 3.582 2.413 ( 0.563 -2.377 -1.543) 2.890 2.413 ( -0.563 2.377 -1.543) 2.890 2.413 ( 1.976 2.559 -1.543) 3.582 2.718 ( -2.873 -5.051 1.908) 6.116 2.718 ( 2.188 -4.964 1.908) 5.751 2.718 ( -2.188 4.964 1.908) 5.751 2.718 ( 2.873 5.051 1.908) 6.116 2.829 ( -8.831 -7.897 2.120) 12.035 2.829 ( 2.357 -6.652 2.120) 7.369 2.829 ( -2.357 6.652 2.120) 7.369 2.829 ( 8.831 7.897 2.120) 12.035 3.044 ( -0.668 -8.322 -0.864) 8.393 3.044 ( 0.625 -8.321 -0.864) 8.389 3.044 ( -0.625 8.321 -0.864) 8.389 3.044 ( 0.668 8.322 -0.864) 8.393 3.256 ( -1.036 -7.108 -2.704) 7.675 3.256 ( 0.344 -7.091 -2.704) 7.597 3.256 ( -0.344 7.091 -2.704) 7.597 3.256 ( 1.036 7.108 -2.704) 7.675 3.528 ( -0.408 -8.090 -0.015) 8.100 3.528 ( 0.368 -8.089 -0.015) 8.098 3.528 ( -0.368 8.089 -0.015) 8.098 3.528 ( 0.408 8.090 -0.015) 8.100 3.796 ( -5.627 -0.958 0.483) 5.728 3.796 ( -5.352 0.404 0.483) 5.389 3.796 ( 5.352 -0.404 0.483) 5.389 3.796 ( 5.627 0.958 0.483) 5.728 4.174 ( -3.794 -7.194 1.725) 8.314 4.174 ( 3.752 -7.188 1.725) 8.290 4.174 ( -3.752 7.188 1.725) 8.290 4.174 ( 3.794 7.194 1.725) 8.314 4.293 ( -0.626 -3.823 -0.335) 3.889 4.293 ( 0.589 -3.822 -0.335) 3.882 4.293 ( -0.589 3.822 -0.335) 3.882 4.293 ( 0.626 3.823 -0.335) 3.889 4.590 ( -4.053 -2.876 -0.606) 5.006 4.590 ( 2.698 -2.446 -0.606) 3.692 4.590 ( -2.698 2.446 -0.606) 3.692 4.590 ( 4.053 2.876 -0.606) 5.006 4.711 ( -3.285 -2.757 -0.296) 4.299 4.711 ( 2.385 -2.515 -0.296) 3.479 4.711 ( -2.385 2.515 -0.296) 3.479 4.711 ( 3.285 2.757 -0.296) 4.299 5.596 ( -1.265 -1.673 0.136) 2.102 5.596 ( 1.262 -1.672 0.136) 2.100 5.596 ( -1.262 1.672 0.136) 2.100 5.596 ( 1.265 1.673 0.136) 2.102 5.915 ( -3.188 -0.585 -0.101) 3.243 5.915 ( -3.118 0.481 -0.101) 3.156 5.915 ( 3.118 -0.481 -0.101) 3.156 5.915 ( 3.188 0.585 -0.101) 3.243 6.449 ( -0.225 -1.157 -0.047) 1.180 6.449 ( 0.204 -1.156 -0.047) 1.175 6.449 ( -0.204 1.156 -0.047) 1.175 6.449 ( 0.225 1.157 -0.047) 1.180 7.272 ( -0.998 -0.143 0.059) 1.010 7.272 ( -0.995 0.137 0.059) 1.006 7.272 ( 0.995 -0.137 0.059) 1.006 7.272 ( 0.998 0.143 0.059) 1.010 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 0.000 -15.801) 15.801 0.740 ( 0.000 0.000 15.801) 15.801 0.842 ( 0.000 0.000 -20.094) 20.094 0.842 ( 0.000 0.000 20.094) 20.094 1.278 ( 0.000 0.000 -5.293) 5.293 1.278 ( 0.000 0.000 5.293) 5.293 1.423 ( 0.000 0.000 -27.730) 27.730 1.423 ( 0.000 0.000 27.730) 27.730 1.642 ( 0.000 0.000 -12.549) 12.549 1.642 ( 0.000 0.000 12.549) 12.549 1.739 ( 0.000 0.000 -1.786) 1.786 1.739 ( 0.000 0.000 1.786) 1.786 1.826 ( 0.000 0.000 -1.009) 1.009 1.826 ( 0.000 0.000 1.009) 1.009 1.828 ( 0.000 0.000 -0.461) 0.461 1.828 ( 0.000 0.000 0.461) 0.461 2.024 ( 0.000 0.000 -1.767) 1.767 2.024 ( 0.000 0.000 1.767) 1.767 2.347 ( 0.000 0.000 -3.198) 3.198 2.347 ( 0.000 0.000 3.198) 3.198 2.359 ( 0.000 0.000 -0.937) 0.937 2.359 ( 0.000 0.000 0.937) 0.937 2.613 ( 0.000 0.000 -4.612) 4.612 2.613 ( 0.000 0.000 4.612) 4.612 2.769 ( 0.000 0.000 -1.587) 1.587 2.769 ( 0.000 0.000 1.587) 1.587 2.994 ( 0.000 0.000 -1.038) 1.038 2.994 ( 0.000 0.000 1.038) 1.038 3.226 ( 0.000 0.000 -0.764) 0.764 3.226 ( 0.000 0.000 0.764) 0.764 3.265 ( 0.000 0.000 -1.636) 1.636 3.265 ( 0.000 0.000 1.636) 1.636 3.385 ( 0.000 0.000 -8.151) 8.151 3.385 ( 0.000 0.000 8.151) 8.151 3.581 ( 0.000 0.000 -0.468) 0.468 3.581 ( 0.000 0.000 0.468) 0.468 3.655 ( 0.000 0.000 -4.389) 4.389 3.655 ( 0.000 0.000 4.389) 4.389 3.820 ( 0.000 0.000 -1.304) 1.304 3.820 ( 0.000 0.000 1.304) 1.304 3.944 ( 0.000 0.000 -1.892) 1.892 3.944 ( 0.000 0.000 1.892) 1.892 3.967 ( 0.000 0.000 -0.781) 0.781 3.967 ( 0.000 0.000 0.781) 0.781 4.031 ( 0.000 0.000 -1.305) 1.305 4.031 ( 0.000 0.000 1.305) 1.305 4.262 ( 0.000 0.000 -8.379) 8.379 4.262 ( 0.000 0.000 8.379) 8.379 4.331 ( 0.000 0.000 -3.158) 3.158 4.331 ( 0.000 0.000 3.158) 3.158 4.640 ( 0.000 0.000 -2.609) 2.609 4.640 ( 0.000 0.000 2.609) 2.609 4.709 ( 0.000 0.000 -5.119) 5.119 4.709 ( 0.000 0.000 5.119) 5.119 5.155 ( 0.000 0.000 -2.695) 2.695 5.155 ( 0.000 0.000 2.695) 2.695 5.181 ( 0.000 0.000 -3.458) 3.458 5.181 ( 0.000 0.000 3.458) 3.458 5.683 ( 0.000 0.000 -0.914) 0.914 5.683 ( 0.000 0.000 0.914) 0.914 5.704 ( 0.000 0.000 -1.066) 1.066 5.704 ( 0.000 0.000 1.066) 1.066 5.732 ( 0.000 0.000 -6.507) 6.507 5.732 ( 0.000 0.000 6.507) 6.507 6.659 ( 0.000 0.000 -1.930) 1.930 6.659 ( 0.000 0.000 1.930) 1.930 6.768 ( 0.000 0.000 -0.806) 0.806 6.768 ( 0.000 0.000 0.806) 0.806 7.145 ( 0.000 0.000 -0.659) 0.659 7.145 ( 0.000 0.000 0.659) 0.659 7.220 ( 0.000 0.000 -2.212) 2.212 7.220 ( 0.000 0.000 2.212) 2.212 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 7.472 0.000 -13.663) 15.572 0.825 ( 7.472 0.000 13.663) 15.572 0.921 ( 7.487 0.000 -16.666) 18.270 0.921 ( 7.487 0.000 16.666) 18.270 1.201 ( -6.916 0.000 -6.768) 9.677 1.201 ( -6.916 0.000 6.768) 9.677 1.427 ( -7.796 0.000 -11.412) 13.821 1.427 ( -7.796 0.000 11.412) 13.821 1.591 ( 5.245 0.000 -21.200) 21.840 1.591 ( 5.245 0.000 21.200) 21.840 1.744 ( 0.382 0.000 -1.575) 1.621 1.744 ( 0.382 0.000 1.575) 1.621 1.801 ( -1.750 0.000 -0.210) 1.762 1.801 ( -1.750 0.000 0.210) 1.762 1.838 ( -0.905 0.000 -3.817) 3.923 1.838 ( -0.905 0.000 3.817) 3.923 2.098 ( 5.017 0.000 -1.993) 5.399 2.098 ( 5.017 0.000 1.993) 5.399 2.296 ( -3.362 0.000 -6.229) 7.078 2.296 ( -3.362 0.000 6.229) 7.078 2.451 ( 7.886 0.000 -0.710) 7.918 2.451 ( 7.886 0.000 0.710) 7.918 2.667 ( 4.098 0.000 -5.170) 6.597 2.667 ( 4.098 0.000 5.170) 6.597 2.802 ( 2.498 0.000 -0.814) 2.627 2.802 ( 2.498 0.000 0.814) 2.627 2.860 ( -9.619 0.000 -0.840) 9.656 2.860 ( -9.619 0.000 0.840) 9.656 3.164 ( -10.025 0.000 -2.874) 10.429 3.164 ( -10.025 0.000 2.874) 10.429 3.320 ( -3.074 0.000 -6.507) 7.196 3.320 ( -3.074 0.000 6.507) 7.196 3.341 ( 7.728 0.000 -1.824) 7.940 3.341 ( 7.728 0.000 1.824) 7.940 3.578 ( 1.565 0.000 -1.013) 1.864 3.578 ( 1.565 0.000 1.013) 1.864 3.611 ( -4.089 0.000 -3.758) 5.553 3.611 ( -4.089 0.000 3.758) 5.553 3.798 ( -8.240 0.000 -2.376) 8.575 3.798 ( -8.240 0.000 2.376) 8.575 3.958 ( 7.677 0.000 -1.916) 7.913 3.958 ( 7.677 0.000 1.916) 7.913 3.981 ( 1.144 0.000 -0.233) 1.168 3.981 ( 1.144 0.000 0.233) 1.168 4.025 ( -0.539 0.000 -1.172) 1.290 4.025 ( -0.539 0.000 1.172) 1.290 4.244 ( -4.421 0.000 -2.820) 5.244 4.244 ( -4.421 0.000 2.820) 5.244 4.374 ( 6.093 0.000 -8.496) 10.455 4.374 ( 6.093 0.000 8.496) 10.455 4.624 ( -1.955 0.000 -6.108) 6.413 4.624 ( -1.955 0.000 6.108) 6.413 4.789 ( 3.739 0.000 -2.911) 4.738 4.789 ( 3.739 0.000 2.911) 4.738 5.083 ( -3.668 0.000 -1.795) 4.084 5.083 ( -3.668 0.000 1.795) 4.084 5.243 ( 5.461 0.000 -2.421) 5.974 5.243 ( 5.461 0.000 2.421) 5.974 5.643 ( -7.126 0.000 -5.211) 8.828 5.643 ( -7.126 0.000 5.211) 8.828 5.687 ( 0.308 0.000 -0.925) 0.974 5.687 ( 0.308 0.000 0.925) 0.974 5.702 ( -0.250 0.000 -1.032) 1.062 5.702 ( -0.250 0.000 1.032) 1.062 6.685 ( 0.643 0.000 -2.762) 2.836 6.685 ( 0.643 0.000 2.762) 2.836 6.828 ( 4.913 0.000 -2.044) 5.321 6.828 ( 4.913 0.000 2.044) 5.321 7.146 ( 0.240 0.000 -0.482) 0.538 7.146 ( 0.240 0.000 0.482) 0.538 7.202 ( -1.591 0.000 -1.801) 2.403 7.202 ( -1.591 0.000 1.801) 2.403 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 0.000 0.000 -0.000) 0.000 1.000 ( 0.000 0.000 -0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.033 ( -0.000 0.000 0.000) 0.000 1.080 ( -0.000 0.000 -0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 -0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 -0.000) 0.000 1.738 ( 0.000 0.000 -0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.778 ( -0.000 0.000 -0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.780 ( -0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 -0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.645 ( -0.000 0.000 -0.000) 0.000 2.645 ( -0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 -0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.776 ( -0.000 0.000 -0.000) 0.000 2.776 ( -0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 -0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 -0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.493 ( -0.000 0.000 -0.000) 0.000 3.493 ( -0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 -0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 4.002 ( -0.000 0.000 0.000) 0.000 4.002 ( -0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 -0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 -0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.497 ( -0.000 0.000 -0.000) 0.000 4.497 ( 0.000 0.000 -0.000) 0.000 4.551 ( -0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.360 ( -0.000 0.000 -0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 -0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.695 ( -0.000 0.000 -0.000) 0.000 5.695 ( -0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 -0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 6.687 ( 0.000 0.000 0.000) 0.000 6.687 ( 0.000 0.000 0.000) 0.000 6.891 ( 0.000 0.000 0.000) 0.000 6.891 ( 0.000 0.000 0.000) 0.000 7.158 ( 0.000 0.000 -0.000) 0.000 7.158 ( 0.000 0.000 0.000) 0.000 7.171 ( -0.000 0.000 0.000) 0.000 7.171 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.000 6.320 -14.680) 15.983 0.820 ( 0.000 6.320 14.680) 15.983 0.890 ( 0.000 4.881 -17.322) 17.997 0.890 ( 0.000 4.881 17.322) 17.997 1.360 ( 0.000 7.243 -3.641) 8.107 1.360 ( 0.000 7.243 3.641) 8.107 1.543 ( 0.000 9.755 -20.229) 22.458 1.543 ( 0.000 9.755 20.229) 22.458 1.660 ( 0.000 3.109 -8.287) 8.851 1.660 ( 0.000 3.109 8.287) 8.851 1.820 ( 0.000 2.960 -0.852) 3.080 1.820 ( 0.000 2.960 0.852) 3.080 1.852 ( 0.000 9.304 -0.704) 9.331 1.852 ( 0.000 9.304 0.704) 9.331 1.923 ( 0.000 5.924 -1.120) 6.029 1.923 ( 0.000 5.924 1.120) 6.029 2.047 ( 0.000 2.670 -0.960) 2.837 2.047 ( 0.000 2.670 0.960) 2.837 2.292 ( 0.000 -0.940 -2.316) 2.499 2.292 ( 0.000 -0.940 2.316) 2.499 2.508 ( 0.000 9.158 -1.173) 9.233 2.508 ( 0.000 9.158 1.173) 9.233 2.660 ( 0.000 4.137 -3.597) 5.482 2.660 ( 0.000 4.137 3.597) 5.482 2.769 ( 0.000 0.900 -1.100) 1.421 2.769 ( 0.000 0.900 1.100) 1.421 2.987 ( 0.000 -0.325 -0.452) 0.557 2.987 ( 0.000 -0.325 0.452) 0.557 3.196 ( 0.000 -2.062 -0.468) 2.115 3.196 ( 0.000 -2.062 0.468) 2.115 3.269 ( 0.000 -0.766 -0.398) 0.863 3.269 ( 0.000 -0.766 0.398) 0.863 3.438 ( 0.000 3.278 -3.438) 4.751 3.438 ( 0.000 3.278 3.438) 4.751 3.500 ( 0.000 -3.707 -0.344) 3.723 3.500 ( 0.000 -3.707 0.344) 3.723 3.749 ( 0.000 6.735 -4.323) 8.003 3.749 ( 0.000 6.735 4.323) 8.003 3.843 ( 0.000 1.007 -2.874) 3.046 3.843 ( 0.000 1.007 2.874) 3.046 3.888 ( 0.000 -1.219 -0.662) 1.387 3.888 ( 0.000 -1.219 0.662) 1.387 4.072 ( 0.000 7.423 -0.054) 7.423 4.072 ( 0.000 7.423 0.054) 7.423 4.141 ( 0.000 5.067 -3.084) 5.932 4.141 ( 0.000 5.067 3.084) 5.932 4.224 ( 0.000 -3.182 -7.758) 8.386 4.224 ( 0.000 -3.182 7.758) 8.386 4.332 ( 0.000 2.125 -3.892) 4.435 4.332 ( 0.000 2.125 3.892) 4.435 4.626 ( 0.000 -1.343 -3.006) 3.293 4.626 ( 0.000 -1.343 3.006) 3.293 4.681 ( 0.000 -2.489 -3.560) 4.344 4.681 ( 0.000 -2.489 3.560) 4.344 5.120 ( 0.000 -2.523 -1.844) 3.125 5.120 ( 0.000 -2.523 1.844) 3.125 5.151 ( 0.000 -2.784 -3.788) 4.701 5.151 ( 0.000 -2.784 3.788) 4.701 5.390 ( 0.000 -14.169 -2.032) 14.314 5.390 ( 0.000 -14.169 2.032) 14.314 5.775 ( 0.000 7.130 -1.005) 7.200 5.775 ( 0.000 7.130 1.005) 7.200 5.988 ( 0.000 10.144 -7.460) 12.592 5.988 ( 0.000 10.144 7.460) 12.592 6.629 ( 0.000 -2.560 -1.116) 2.792 6.629 ( 0.000 -2.560 1.116) 2.792 6.746 ( 0.000 -2.003 -0.695) 2.120 6.746 ( 0.000 -2.003 0.695) 2.120 7.132 ( 0.000 -1.072 -0.438) 1.158 7.132 ( 0.000 -1.072 0.438) 1.158 7.208 ( 0.000 -0.969 -1.595) 1.866 7.208 ( 0.000 -0.969 1.595) 1.866 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 6.599 5.337 -12.700) 15.275 0.883 ( 6.599 5.337 12.700) 15.275 1.003 ( 8.933 6.789 -13.168) 17.300 1.003 ( 8.933 6.789 13.168) 17.300 1.278 ( -7.354 6.388 -4.747) 10.836 1.278 ( -7.354 6.388 4.747) 10.836 1.490 ( -9.609 5.660 -6.931) 13.130 1.490 ( -9.609 5.660 6.931) 13.130 1.656 ( 5.650 6.506 -14.922) 17.232 1.656 ( 5.650 6.506 14.922) 17.232 1.821 ( -0.771 2.226 -3.124) 3.913 1.821 ( -0.771 2.226 3.124) 3.913 1.854 ( 0.723 10.180 -0.944) 10.250 1.854 ( 0.723 10.180 0.944) 10.250 1.920 ( -0.281 6.925 -0.921) 6.992 1.920 ( -0.281 6.925 0.921) 6.992 2.125 ( 5.236 2.983 -2.179) 6.408 2.125 ( 5.236 2.983 2.179) 6.408 2.297 ( -0.471 0.381 -4.652) 4.692 2.297 ( -0.471 0.381 4.652) 4.692 2.486 ( 0.519 3.775 -1.216) 4.000 2.486 ( 0.519 3.775 1.216) 4.000 2.708 ( -0.065 -0.087 -1.793) 1.796 2.708 ( -0.065 -0.087 1.793) 1.796 2.795 ( 2.908 4.743 -2.430) 6.071 2.795 ( 2.908 4.743 2.430) 6.071 2.888 ( -3.743 1.119 -1.389) 4.146 2.888 ( -3.743 1.119 1.389) 4.146 3.183 ( -5.594 1.166 -4.091) 7.028 3.183 ( -5.594 1.166 4.091) 7.028 3.324 ( -2.099 2.280 -5.451) 6.271 3.324 ( -2.099 2.280 5.451) 6.271 3.364 ( 3.083 -0.411 -1.600) 3.498 3.364 ( 3.083 -0.411 1.600) 3.498 3.522 ( 3.564 -2.493 -1.968) 4.774 3.522 ( 3.564 -2.493 1.968) 4.774 3.693 ( -5.967 4.668 -3.686) 8.426 3.693 ( -5.967 4.668 3.686) 8.426 3.777 ( -6.124 0.315 -2.556) 6.644 3.777 ( -6.124 0.315 2.556) 6.644 3.944 ( 5.500 0.188 -0.503) 5.526 3.944 ( 5.500 0.188 0.503) 5.526 4.070 ( -0.533 3.631 -0.891) 3.777 4.070 ( -0.533 3.631 0.891) 3.777 4.119 ( 0.410 6.672 -1.128) 6.779 4.119 ( 0.410 6.672 1.128) 6.779 4.248 ( -4.546 2.457 -4.562) 6.893 4.248 ( -4.546 2.457 4.562) 6.893 4.341 ( 6.239 -2.936 -8.227) 10.734 4.341 ( 6.239 -2.936 8.227) 10.734 4.604 ( -2.340 -1.731 -5.466) 6.193 4.604 ( -2.340 -1.731 5.466) 6.193 4.777 ( 4.902 -1.130 -2.397) 5.573 4.777 ( 4.902 -1.130 2.397) 5.573 5.051 ( -3.404 -2.730 -2.008) 4.803 5.051 ( -3.404 -2.730 2.008) 4.803 5.189 ( 3.635 -4.118 -1.803) 5.781 5.189 ( 3.635 -4.118 1.803) 5.781 5.389 ( -1.462 -12.183 -1.758) 12.396 5.389 ( -1.462 -12.183 1.758) 12.396 5.785 ( 0.912 7.623 -0.832) 7.722 5.785 ( 0.912 7.623 0.832) 7.722 5.927 ( -4.268 10.297 -4.334) 11.959 5.927 ( -4.268 10.297 4.334) 11.959 6.656 ( 0.915 -2.564 -2.429) 3.648 6.656 ( 0.915 -2.564 2.429) 3.648 6.793 ( 4.020 -3.054 -1.237) 5.198 6.793 ( 4.020 -3.054 1.237) 5.198 7.134 ( 0.324 -0.954 -0.361) 1.070 7.134 ( 0.324 -0.954 0.361) 1.070 7.190 ( -1.522 -0.912 -1.318) 2.210 7.190 ( -1.522 -0.912 1.318) 2.210 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -0.000 4.209 -0.000) 4.209 1.043 ( 0.000 4.209 0.000) 4.209 1.104 ( 0.000 7.711 -0.000) 7.711 1.104 ( 0.000 7.711 0.000) 7.711 1.186 ( -0.000 6.364 -0.000) 6.364 1.186 ( 0.000 6.364 0.000) 6.364 1.299 ( 0.000 6.147 0.000) 6.147 1.299 ( 0.000 6.147 0.000) 6.147 1.759 ( 0.000 4.387 -0.000) 4.387 1.759 ( 0.000 4.387 -0.000) 4.387 1.789 ( 0.000 2.275 0.000) 2.275 1.789 ( -0.000 2.275 0.000) 2.275 1.875 ( 0.000 7.594 -0.000) 7.594 1.875 ( 0.000 7.594 0.000) 7.594 1.912 ( -0.000 12.039 0.000) 12.039 1.912 ( -0.000 12.039 0.000) 12.039 2.189 ( 0.000 3.842 0.000) 3.842 2.189 ( 0.000 3.842 0.000) 3.842 2.280 ( 0.000 2.315 -0.000) 2.315 2.280 ( 0.000 2.315 0.000) 2.315 2.574 ( -0.000 -2.978 0.000) 2.978 2.574 ( 0.000 -2.978 0.000) 2.978 2.581 ( -0.000 -3.972 -0.000) 3.972 2.581 ( 0.000 -3.972 -0.000) 3.972 2.879 ( -0.000 3.601 -0.000) 3.601 2.879 ( -0.000 3.601 0.000) 3.601 2.887 ( 0.000 7.958 -0.000) 7.958 2.887 ( 0.000 7.958 0.000) 7.958 3.051 ( 0.000 4.906 -0.000) 4.906 3.051 ( 0.000 4.906 0.000) 4.906 3.269 ( 0.000 -0.123 0.000) 0.123 3.269 ( 0.000 -0.123 0.000) 0.123 3.492 ( 0.000 -1.965 0.000) 1.965 3.492 ( 0.000 -1.965 0.000) 1.965 3.556 ( 0.000 0.056 0.000) 0.056 3.556 ( -0.000 0.056 0.000) 0.056 3.606 ( 0.000 3.125 0.000) 3.125 3.606 ( -0.000 3.125 0.000) 3.125 3.676 ( 0.000 2.020 0.000) 2.020 3.676 ( 0.000 2.020 0.000) 2.020 4.038 ( -0.000 -2.258 -0.000) 2.258 4.038 ( 0.000 -2.258 0.000) 2.258 4.054 ( 0.000 1.867 -0.000) 1.867 4.054 ( 0.000 1.867 0.000) 1.867 4.128 ( 0.000 7.294 0.000) 7.294 4.128 ( 0.000 7.294 0.000) 7.294 4.173 ( 0.000 3.524 0.000) 3.524 4.173 ( 0.000 3.524 0.000) 3.524 4.459 ( -0.000 -3.164 -0.000) 3.164 4.459 ( 0.000 -3.164 0.000) 3.164 4.531 ( -0.000 -1.869 0.000) 1.869 4.531 ( 0.000 -1.869 0.000) 1.869 4.820 ( 0.000 0.732 0.000) 0.732 4.820 ( 0.000 0.732 0.000) 0.732 5.022 ( 0.000 -2.494 0.000) 2.494 5.022 ( 0.000 -2.494 0.000) 2.494 5.291 ( -0.000 -4.946 -0.000) 4.946 5.291 ( 0.000 -4.946 0.000) 4.946 5.318 ( 0.000 -11.935 0.000) 11.935 5.318 ( 0.000 -11.935 0.000) 11.935 5.804 ( -0.000 8.446 0.000) 8.446 5.804 ( 0.000 8.446 0.000) 8.446 5.868 ( 0.000 9.880 0.000) 9.880 5.868 ( 0.000 9.880 0.000) 9.880 6.662 ( 0.000 -2.360 0.000) 2.360 6.662 ( 0.000 -2.360 0.000) 2.360 6.847 ( 0.000 -3.905 0.000) 3.905 6.847 ( 0.000 -3.905 0.000) 3.905 7.147 ( 0.000 -0.807 -0.000) 0.807 7.147 ( 0.000 -0.807 0.000) 0.807 7.160 ( -0.000 -0.850 0.000) 0.850 7.160 ( 0.000 -0.850 0.000) 0.850 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 9.619 -8.964) 13.148 0.982 ( 0.000 9.619 8.964) 13.148 1.045 ( 0.000 10.174 -11.016) 14.995 1.045 ( 0.000 10.174 11.016) 14.995 1.519 ( 0.000 7.889 -0.377) 7.898 1.519 ( 0.000 7.889 0.377) 7.898 1.734 ( 0.000 7.238 -4.895) 8.738 1.734 ( 0.000 7.238 4.895) 8.738 1.769 ( 0.000 6.470 -2.201) 6.835 1.769 ( 0.000 6.470 2.201) 6.835 1.882 ( 0.000 2.790 -0.104) 2.792 1.882 ( 0.000 2.790 0.104) 2.792 2.054 ( 0.000 7.523 -0.138) 7.525 2.054 ( 0.000 7.523 0.138) 7.525 2.139 ( 0.000 6.397 -2.544) 6.884 2.139 ( 0.000 6.397 2.544) 6.884 2.164 ( 0.000 18.488 -3.688) 18.852 2.164 ( 0.000 18.488 3.688) 18.852 2.307 ( 0.000 2.327 -0.884) 2.489 2.307 ( 0.000 2.327 0.884) 2.489 2.645 ( 0.000 2.300 -3.796) 4.439 2.645 ( 0.000 2.300 3.796) 4.439 2.735 ( 0.000 2.554 -0.883) 2.703 2.735 ( 0.000 2.554 0.883) 2.703 2.894 ( 0.000 11.332 -1.055) 11.381 2.894 ( 0.000 11.332 1.055) 11.381 3.009 ( 0.000 2.949 -1.571) 3.341 3.009 ( 0.000 2.949 1.571) 3.341 3.139 ( 0.000 -3.198 -2.275) 3.924 3.139 ( 0.000 -3.198 2.275) 3.924 3.252 ( 0.000 0.985 -1.952) 2.186 3.252 ( 0.000 0.985 1.952) 2.186 3.395 ( 0.000 -3.183 -4.173) 5.248 3.395 ( 0.000 -3.183 4.173) 5.248 3.572 ( 0.000 5.198 -0.171) 5.201 3.572 ( 0.000 5.198 0.171) 5.201 3.764 ( 0.000 -3.485 -4.255) 5.499 3.764 ( 0.000 -3.485 4.255) 5.499 3.911 ( 0.000 5.257 -1.153) 5.382 3.911 ( 0.000 5.257 1.153) 5.382 3.959 ( 0.000 5.033 -2.749) 5.735 3.959 ( 0.000 5.033 2.749) 5.735 4.107 ( 0.000 -2.003 -2.705) 3.365 4.107 ( 0.000 -2.003 2.705) 3.365 4.152 ( 0.000 -3.603 -3.410) 4.960 4.152 ( 0.000 -3.603 3.410) 4.960 4.265 ( 0.000 7.447 -0.007) 7.447 4.265 ( 0.000 7.447 0.007) 7.447 4.430 ( 0.000 4.306 -2.665) 5.064 4.430 ( 0.000 4.306 2.665) 5.064 4.574 ( 0.000 -4.351 -3.566) 5.625 4.574 ( 0.000 -4.351 3.566) 5.625 4.632 ( 0.000 -1.314 -0.101) 1.318 4.632 ( 0.000 -1.314 0.101) 1.318 5.018 ( 0.000 -9.185 -0.064) 9.185 5.018 ( 0.000 -9.185 0.064) 9.185 5.103 ( 0.000 0.330 -3.620) 3.635 5.103 ( 0.000 0.330 3.620) 3.635 5.226 ( 0.000 -0.619 -3.617) 3.669 5.226 ( 0.000 -0.619 3.617) 3.669 5.925 ( 0.000 6.378 -0.846) 6.433 5.925 ( 0.000 6.378 0.846) 6.433 6.138 ( 0.000 4.755 -6.845) 8.334 6.138 ( 0.000 4.755 6.845) 8.334 6.569 ( 0.000 -3.015 -0.328) 3.033 6.569 ( 0.000 -3.015 0.328) 3.033 6.691 ( 0.000 -3.241 -0.430) 3.270 6.691 ( 0.000 -3.241 0.430) 3.270 7.112 ( 0.000 -0.520 -0.004) 0.520 7.112 ( 0.000 -0.520 0.004) 0.520 7.193 ( 0.000 -0.227 -0.668) 0.706 7.193 ( 0.000 -0.227 0.668) 0.706 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 6.531 10.503 -8.082) 14.774 1.050 ( 6.531 10.503 8.082) 14.774 1.153 ( 8.708 8.205 -9.315) 15.163 1.153 ( 8.708 8.205 9.315) 15.163 1.430 ( -7.595 8.166 -2.613) 11.454 1.430 ( -7.595 8.166 2.613) 11.454 1.633 ( -8.915 7.254 -3.313) 11.962 1.633 ( -8.915 7.254 3.313) 11.962 1.804 ( 3.523 6.585 -3.680) 8.325 1.804 ( 3.523 6.585 3.680) 8.325 1.889 ( 0.045 3.793 -1.499) 4.079 1.889 ( 0.045 3.793 1.499) 4.079 2.052 ( 0.137 8.242 -2.397) 8.585 2.052 ( 0.137 8.242 2.397) 8.585 2.136 ( 0.939 10.438 -1.918) 10.654 2.136 ( 0.939 10.438 1.918) 10.654 2.249 ( 5.331 11.303 -4.355) 13.234 2.249 ( 5.331 11.303 4.355) 13.234 2.323 ( 1.947 2.527 -1.371) 3.473 2.323 ( 1.947 2.527 1.371) 3.473 2.597 ( -4.026 4.723 -0.596) 6.235 2.597 ( -4.026 4.723 0.596) 6.235 2.703 ( -4.677 2.459 -1.118) 5.401 2.703 ( -4.677 2.459 1.118) 5.401 2.875 ( -1.658 0.944 -2.565) 3.196 2.875 ( -1.658 0.944 2.565) 3.196 2.990 ( 2.879 9.022 -3.630) 10.142 2.990 ( 2.879 9.022 3.630) 10.142 3.215 ( 1.410 2.702 -3.945) 4.985 3.215 ( 1.410 2.702 3.945) 4.985 3.290 ( 5.916 -3.235 -1.669) 6.946 3.290 ( 5.916 -3.235 1.669) 6.946 3.417 ( -3.722 2.588 -4.825) 6.621 3.417 ( -3.722 2.588 4.825) 6.621 3.521 ( 1.646 2.594 -4.898) 5.782 3.521 ( 1.646 2.594 4.898) 5.782 3.691 ( -5.653 -1.753 -0.610) 5.950 3.691 ( -5.653 -1.753 0.610) 5.950 3.871 ( -5.359 4.420 -3.244) 7.667 3.871 ( -5.359 4.420 3.244) 7.667 3.966 ( 1.195 1.427 -0.442) 1.913 3.966 ( 1.195 1.427 0.442) 1.913 4.062 ( -0.428 -1.349 -1.589) 2.128 4.062 ( -0.428 -1.349 1.589) 2.128 4.225 ( 2.470 0.331 -4.031) 4.739 4.225 ( 2.470 0.331 4.031) 4.739 4.300 ( 1.923 1.982 -2.202) 3.532 4.300 ( 1.923 1.982 2.202) 3.532 4.344 ( -2.422 3.928 -4.427) 6.395 4.344 ( -2.422 3.928 4.427) 6.395 4.568 ( -3.211 -1.163 -3.948) 5.220 4.568 ( -3.211 -1.163 3.948) 5.220 4.742 ( 8.106 -2.548 -1.483) 8.626 4.742 ( 8.106 -2.548 1.483) 8.626 4.986 ( -2.171 -4.435 -1.553) 5.176 4.986 ( -2.171 -4.435 1.553) 5.176 5.103 ( 0.374 -2.568 -2.007) 3.280 5.103 ( 0.374 -2.568 2.007) 3.280 5.231 ( -0.273 -1.943 -2.160) 2.918 5.231 ( -0.273 -1.943 2.160) 2.918 5.942 ( 1.574 6.636 -0.876) 6.876 5.942 ( 1.574 6.636 0.876) 6.876 6.089 ( -3.643 5.528 -4.363) 7.929 6.089 ( -3.643 5.528 4.363) 7.929 6.591 ( 1.002 -3.451 -1.715) 3.982 6.591 ( 1.002 -3.451 1.715) 3.982 6.717 ( 2.325 -4.086 -0.442) 4.722 6.717 ( 2.325 -4.086 0.442) 4.722 7.118 ( 0.635 -0.290 -0.341) 0.776 7.118 ( 0.635 -0.290 0.341) 0.776 7.177 ( -1.419 -0.147 -0.572) 1.537 7.177 ( -1.419 -0.147 0.572) 1.537 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 10.282 -0.000) 10.282 1.206 ( 0.000 10.282 0.000) 10.282 1.257 ( -0.000 7.519 -0.000) 7.519 1.257 ( -0.000 7.519 0.000) 7.519 1.318 ( 0.000 7.416 -0.000) 7.416 1.318 ( 0.000 7.416 0.000) 7.416 1.472 ( 0.000 9.032 0.000) 9.032 1.472 ( 0.000 9.032 0.000) 9.032 1.863 ( 0.000 4.349 -0.000) 4.349 1.863 ( 0.000 4.349 -0.000) 4.349 1.875 ( 0.000 5.667 0.000) 5.667 1.875 ( -0.000 5.667 0.000) 5.667 2.056 ( 0.000 9.319 -0.000) 9.319 2.056 ( 0.000 9.319 0.000) 9.319 2.154 ( 0.000 8.710 0.000) 8.710 2.154 ( 0.000 8.710 0.000) 8.710 2.321 ( 0.000 7.899 -0.000) 7.899 2.321 ( -0.000 7.899 0.000) 7.899 2.376 ( 0.000 6.555 -0.000) 6.555 2.376 ( 0.000 6.555 0.000) 6.555 2.536 ( 0.000 0.575 0.000) 0.575 2.536 ( 0.000 0.575 0.000) 0.575 2.592 ( 0.000 6.363 0.000) 6.363 2.592 ( 0.000 6.363 0.000) 6.363 2.879 ( 0.000 -1.349 0.000) 1.349 2.879 ( 0.000 -1.349 0.000) 1.349 3.039 ( -0.000 6.016 0.000) 6.016 3.039 ( -0.000 6.016 0.000) 6.016 3.234 ( -0.000 10.382 -0.000) 10.382 3.234 ( 0.000 10.382 0.000) 10.382 3.304 ( 0.000 3.351 -0.000) 3.351 3.304 ( 0.000 3.351 0.000) 3.351 3.427 ( 0.000 -3.289 0.000) 3.289 3.427 ( 0.000 -3.289 0.000) 3.289 3.510 ( 0.000 -1.347 0.000) 1.347 3.510 ( 0.000 -1.347 0.000) 1.347 3.694 ( -0.000 2.171 0.000) 2.171 3.694 ( -0.000 2.171 0.000) 2.171 3.742 ( 0.000 2.508 -0.000) 2.508 3.742 ( 0.000 2.508 0.000) 2.508 3.978 ( 0.000 -2.220 -0.000) 2.220 3.978 ( 0.000 -2.220 0.000) 2.220 4.072 ( 0.000 0.724 -0.000) 0.724 4.072 ( 0.000 0.724 0.000) 0.724 4.254 ( -0.000 2.276 0.000) 2.276 4.254 ( 0.000 2.276 0.000) 2.276 4.258 ( -0.000 3.079 -0.000) 3.079 4.258 ( 0.000 3.079 0.000) 3.079 4.413 ( -0.000 0.517 -0.000) 0.517 4.413 ( 0.000 0.517 0.000) 0.517 4.488 ( -0.000 -1.604 0.000) 1.604 4.488 ( 0.000 -1.604 0.000) 1.604 4.852 ( 0.000 1.140 0.000) 1.140 4.852 ( -0.000 1.140 0.000) 1.140 4.950 ( 0.000 -4.534 -0.000) 4.534 4.950 ( 0.000 -4.534 0.000) 4.534 5.117 ( 0.000 -5.680 -0.000) 5.680 5.117 ( 0.000 -5.680 0.000) 5.680 5.217 ( 0.000 -1.298 0.000) 1.298 5.217 ( 0.000 -1.298 0.000) 1.298 5.974 ( 0.000 7.185 0.000) 7.185 5.974 ( 0.000 7.185 0.000) 7.185 6.033 ( -0.000 5.793 0.000) 5.793 6.033 ( 0.000 5.793 0.000) 5.793 6.599 ( 0.000 -3.462 0.000) 3.462 6.599 ( 0.000 -3.462 0.000) 3.462 6.750 ( 0.000 -5.107 0.000) 5.107 6.750 ( 0.000 -5.107 0.000) 5.107 7.137 ( 0.000 0.098 -0.000) 0.098 7.137 ( 0.000 0.098 0.000) 0.098 7.147 ( -0.000 -0.186 0.000) 0.186 7.147 ( 0.000 -0.186 0.000) 0.186 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 11.710 -0.033) 11.710 1.206 ( 0.000 11.710 0.033) 11.710 1.301 ( 0.000 14.277 -5.068) 15.149 1.301 ( 0.000 14.277 5.068) 15.149 1.682 ( 0.000 7.651 -2.781) 8.141 1.682 ( 0.000 7.651 2.781) 8.141 1.844 ( 0.000 3.879 -0.157) 3.882 1.844 ( 0.000 3.879 0.157) 3.882 1.885 ( 0.000 3.882 -1.868) 4.308 1.885 ( 0.000 3.882 1.868) 4.308 1.924 ( 0.000 2.342 -0.830) 2.484 1.924 ( 0.000 2.342 0.830) 2.484 2.203 ( 0.000 5.406 -2.375) 5.905 2.203 ( 0.000 5.406 2.375) 5.905 2.279 ( 0.000 8.072 -2.082) 8.336 2.279 ( 0.000 8.072 2.082) 8.336 2.391 ( 0.000 5.992 -1.124) 6.097 2.391 ( 0.000 5.992 1.124) 6.097 2.533 ( 0.000 14.040 -3.965) 14.589 2.533 ( 0.000 14.040 3.965) 14.589 2.656 ( 0.000 -0.329 -0.922) 0.979 2.656 ( 0.000 -0.329 0.922) 0.979 2.732 ( 0.000 -2.417 -1.307) 2.748 2.732 ( 0.000 -2.417 1.307) 2.748 2.996 ( 0.000 -1.114 -3.356) 3.536 2.996 ( 0.000 -1.114 3.356) 3.536 3.144 ( 0.000 7.848 -3.469) 8.581 3.144 ( 0.000 7.848 3.469) 8.581 3.204 ( 0.000 9.923 -5.459) 11.326 3.204 ( 0.000 9.923 5.459) 11.326 3.328 ( 0.000 1.634 -6.321) 6.529 3.328 ( 0.000 1.634 6.321) 6.529 3.340 ( 0.000 2.335 -3.873) 4.522 3.340 ( 0.000 2.335 3.873) 4.522 3.604 ( 0.000 -3.145 -6.606) 7.316 3.604 ( 0.000 -3.145 6.606) 7.316 3.749 ( 0.000 3.073 -2.870) 4.205 3.749 ( 0.000 3.073 2.870) 4.205 3.954 ( 0.000 -0.487 -1.449) 1.529 3.954 ( 0.000 -0.487 1.449) 1.529 4.022 ( 0.000 0.105 -1.943) 1.946 4.022 ( 0.000 0.105 1.943) 1.946 4.088 ( 0.000 -1.172 -1.056) 1.578 4.088 ( 0.000 -1.172 1.056) 1.578 4.140 ( 0.000 4.207 -6.479) 7.724 4.140 ( 0.000 4.207 6.479) 7.724 4.379 ( 0.000 2.865 -0.570) 2.922 4.379 ( 0.000 2.865 0.570) 2.922 4.427 ( 0.000 -6.090 -2.516) 6.590 4.427 ( 0.000 -6.090 2.516) 6.590 4.494 ( 0.000 -0.136 -1.934) 1.939 4.494 ( 0.000 -0.136 1.934) 1.939 4.638 ( 0.000 1.885 -0.679) 2.004 4.638 ( 0.000 1.885 0.679) 2.004 4.856 ( 0.000 -5.239 -4.814) 7.115 4.856 ( 0.000 -5.239 4.814) 7.115 5.157 ( 0.000 4.911 -3.532) 6.049 5.157 ( 0.000 4.911 3.532) 6.049 5.292 ( 0.000 5.582 -5.445) 7.798 5.292 ( 0.000 5.582 5.445) 7.798 6.010 ( 0.000 1.598 -0.503) 1.675 6.010 ( 0.000 1.598 0.503) 1.675 6.190 ( 0.000 0.374 -4.971) 4.985 6.190 ( 0.000 0.374 4.971) 4.985 6.509 ( 0.000 -2.844 -0.173) 2.849 6.509 ( 0.000 -2.844 0.173) 2.849 6.619 ( 0.000 -3.600 -0.169) 3.604 6.619 ( 0.000 -3.600 0.169) 3.604 7.122 ( 0.000 1.559 -0.164) 1.567 7.122 ( 0.000 1.559 0.164) 1.567 7.204 ( 0.000 1.306 -0.003) 1.306 7.204 ( 0.000 1.306 0.003) 1.306 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 5.748 10.600 -4.067) 12.725 1.273 ( 5.748 10.600 4.067) 12.725 1.368 ( 5.709 12.570 -4.461) 14.508 1.368 ( 5.709 12.570 4.461) 14.508 1.606 ( -5.966 8.677 -3.403) 11.066 1.606 ( -5.966 8.677 3.403) 11.066 1.758 ( -6.765 4.756 -2.095) 8.531 1.758 ( -6.765 4.756 2.095) 8.531 1.916 ( 2.505 4.415 -2.605) 5.706 1.916 ( 2.505 4.415 2.605) 5.706 1.956 ( 1.259 2.753 -1.808) 3.526 1.956 ( 1.259 2.753 1.808) 3.526 2.220 ( 1.540 6.716 -3.010) 7.519 2.220 ( 1.540 6.716 3.010) 7.519 2.275 ( -0.296 6.533 -2.263) 6.920 2.275 ( -0.296 6.533 2.263) 6.920 2.389 ( 0.886 4.472 -1.587) 4.827 2.389 ( 0.886 4.472 1.587) 4.827 2.510 ( -1.833 7.003 -5.850) 9.307 2.510 ( -1.833 7.003 5.850) 9.307 2.651 ( -0.056 3.217 -2.434) 4.035 2.651 ( -0.056 3.217 2.434) 4.035 2.787 ( 0.660 4.368 -1.813) 4.775 2.787 ( 0.660 4.368 1.813) 4.775 2.915 ( -3.070 1.355 -3.252) 4.673 2.915 ( -3.070 1.355 3.252) 4.673 3.151 ( 0.378 6.313 -2.883) 6.950 3.151 ( 0.378 6.313 2.883) 6.950 3.261 ( 4.398 4.230 -2.581) 6.625 3.261 ( 4.398 4.230 2.581) 6.625 3.338 ( 1.978 5.347 -1.243) 5.835 3.338 ( 1.978 5.347 1.243) 5.835 3.418 ( 4.084 -0.036 -1.912) 4.510 3.418 ( 4.084 -0.036 1.912) 4.510 3.560 ( -2.453 -1.525 -3.218) 4.324 3.560 ( -2.453 -1.525 3.218) 4.324 3.707 ( -3.534 4.479 -1.988) 6.042 3.707 ( -3.534 4.479 1.988) 6.042 3.903 ( -7.789 0.175 -4.633) 9.064 3.903 ( -7.789 0.175 4.633) 9.064 3.963 ( -0.670 -2.072 -2.153) 3.062 3.963 ( -0.670 -2.072 2.153) 3.062 4.063 ( -0.023 -0.134 -0.229) 0.267 4.063 ( -0.023 -0.134 0.229) 0.267 4.211 ( 3.273 0.761 -4.873) 5.919 4.211 ( 3.273 0.761 4.873) 5.919 4.330 ( -3.627 -0.800 -2.724) 4.606 4.330 ( -3.627 -0.800 2.724) 4.606 4.399 ( 1.916 2.257 -1.309) 3.237 4.399 ( 1.916 2.257 1.309) 3.237 4.577 ( -3.345 1.780 -1.533) 4.087 4.577 ( -3.345 1.780 1.533) 4.087 4.673 ( 8.379 -3.502 -1.992) 9.297 4.673 ( 8.379 -3.502 1.992) 9.297 4.872 ( 0.582 -4.690 -5.135) 6.979 4.872 ( 0.582 -4.690 5.135) 6.979 5.152 ( -0.349 5.901 -2.513) 6.424 5.152 ( -0.349 5.901 2.513) 6.424 5.273 ( -1.612 4.855 -3.828) 6.389 5.273 ( -1.612 4.855 3.828) 6.389 6.030 ( 1.910 1.704 -0.668) 2.645 6.030 ( 1.910 1.704 0.668) 2.645 6.155 ( -2.856 0.842 -3.358) 4.489 6.155 ( -2.856 0.842 3.358) 4.489 6.522 ( 0.711 -3.153 -1.003) 3.384 6.522 ( 0.711 -3.153 1.003) 3.384 6.632 ( 1.105 -4.113 -0.284) 4.268 6.632 ( 1.105 -4.113 0.284) 4.268 7.132 ( 0.932 1.671 -0.415) 1.958 7.132 ( 0.932 1.671 0.415) 1.958 7.190 ( -1.231 1.454 -0.125) 1.909 7.190 ( -1.231 1.454 0.125) 1.909 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 0.000 8.200 -0.000) 8.200 1.396 ( 0.000 8.200 0.000) 8.200 1.423 ( -0.000 8.569 -0.000) 8.569 1.423 ( -0.000 8.569 0.000) 8.569 1.536 ( -0.000 13.035 -0.000) 13.035 1.536 ( 0.000 13.035 0.000) 13.035 1.638 ( 0.000 6.963 -0.000) 6.963 1.638 ( 0.000 6.963 0.000) 6.963 1.949 ( 0.000 3.886 0.000) 3.886 1.949 ( 0.000 3.886 0.000) 3.886 1.965 ( -0.000 3.044 -0.000) 3.044 1.965 ( 0.000 3.044 -0.000) 3.044 2.251 ( 0.000 9.666 -0.000) 9.666 2.251 ( 0.000 9.666 0.000) 9.666 2.263 ( -0.000 3.055 0.000) 3.055 2.263 ( 0.000 3.055 0.000) 3.055 2.430 ( 0.000 3.069 -0.000) 3.069 2.430 ( 0.000 3.069 0.000) 3.069 2.483 ( 0.000 4.260 -0.000) 4.260 2.483 ( 0.000 4.260 0.000) 4.260 2.613 ( 0.000 4.430 -0.000) 4.430 2.613 ( 0.000 4.430 0.000) 4.430 2.776 ( 0.000 5.551 0.000) 5.551 2.776 ( 0.000 5.551 0.000) 5.551 2.909 ( 0.000 6.331 -0.000) 6.331 2.909 ( 0.000 6.331 0.000) 6.331 3.153 ( 0.000 5.452 0.000) 5.452 3.153 ( 0.000 5.452 0.000) 5.452 3.344 ( -0.000 0.234 0.000) 0.234 3.344 ( 0.000 0.234 0.000) 0.234 3.372 ( -0.000 1.865 -0.000) 1.865 3.372 ( 0.000 1.865 0.000) 1.865 3.432 ( 0.000 4.874 0.000) 4.874 3.432 ( 0.000 4.874 0.000) 4.874 3.535 ( 0.000 1.799 0.000) 1.799 3.535 ( 0.000 1.799 0.000) 1.799 3.711 ( -0.000 2.088 0.000) 2.088 3.711 ( 0.000 2.088 0.000) 2.088 3.747 ( 0.000 -1.118 -0.000) 1.118 3.747 ( 0.000 -1.118 0.000) 1.118 3.959 ( 0.000 -0.424 -0.000) 0.424 3.959 ( 0.000 -0.424 0.000) 0.424 4.072 ( 0.000 -1.506 -0.000) 1.506 4.072 ( -0.000 -1.506 0.000) 1.506 4.247 ( 0.000 -0.385 0.000) 0.385 4.247 ( -0.000 -0.385 0.000) 0.385 4.285 ( 0.000 0.267 -0.000) 0.267 4.285 ( 0.000 0.267 0.000) 0.267 4.463 ( -0.000 2.496 -0.000) 2.496 4.463 ( 0.000 2.496 0.000) 2.496 4.492 ( -0.000 2.037 0.000) 2.037 4.492 ( 0.000 2.037 0.000) 2.037 4.801 ( 0.000 -4.784 0.000) 4.784 4.801 ( -0.000 -4.784 0.000) 4.784 4.857 ( 0.000 -3.885 -0.000) 3.885 4.857 ( 0.000 -3.885 -0.000) 3.885 5.149 ( 0.000 7.005 -0.000) 7.005 5.149 ( 0.000 7.005 0.000) 7.005 5.249 ( 0.000 4.050 0.000) 4.050 5.249 ( 0.000 4.050 0.000) 4.050 6.074 ( -0.000 2.236 0.000) 2.236 6.074 ( 0.000 2.236 -0.000) 2.236 6.100 ( -0.000 0.769 0.000) 0.769 6.100 ( 0.000 0.769 0.000) 0.769 6.529 ( 0.000 -3.234 0.000) 3.234 6.529 ( 0.000 -3.234 0.000) 3.234 6.648 ( 0.000 -4.734 0.000) 4.734 6.648 ( 0.000 -4.734 0.000) 4.734 7.157 ( 0.000 1.810 -0.000) 1.810 7.157 ( 0.000 1.810 0.000) 1.810 7.161 ( -0.000 1.581 0.000) 1.581 7.161 ( 0.000 1.581 0.000) 1.581 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 0.000 11.233 -3.340) 11.719 1.446 ( 0.000 11.233 3.340) 11.719 1.601 ( 0.000 13.904 -3.683) 14.384 1.601 ( 0.000 13.904 3.683) 14.384 1.810 ( 0.000 4.119 -6.400) 7.610 1.810 ( 0.000 4.119 6.400) 7.610 1.892 ( 0.000 1.420 -0.143) 1.427 1.892 ( 0.000 1.420 0.143) 1.427 1.932 ( 0.000 2.234 -0.460) 2.281 1.932 ( 0.000 2.234 0.460) 2.281 2.007 ( 0.000 4.444 -2.642) 5.170 2.007 ( 0.000 4.444 2.642) 5.170 2.270 ( 0.000 1.923 -3.059) 3.614 2.270 ( 0.000 1.923 3.059) 3.614 2.445 ( 0.000 5.858 -0.042) 5.858 2.445 ( 0.000 5.858 0.042) 5.858 2.523 ( 0.000 5.458 -2.315) 5.929 2.523 ( 0.000 5.458 2.315) 5.929 2.596 ( 0.000 -3.876 -4.600) 6.015 2.596 ( 0.000 -3.876 4.600) 6.015 2.662 ( 0.000 0.879 -0.543) 1.034 2.662 ( 0.000 0.879 0.543) 1.034 2.784 ( 0.000 8.749 -0.054) 8.749 2.784 ( 0.000 8.749 0.054) 8.749 2.995 ( 0.000 0.322 -0.238) 0.401 2.995 ( 0.000 0.322 0.238) 0.401 3.196 ( 0.000 -2.532 -4.676) 5.318 3.196 ( 0.000 -2.532 4.676) 5.318 3.308 ( 0.000 0.420 -6.385) 6.399 3.308 ( 0.000 0.420 6.385) 6.399 3.427 ( 0.000 -0.363 -9.606) 9.613 3.427 ( 0.000 -0.363 9.606) 9.613 3.470 ( 0.000 8.412 -4.625) 9.600 3.470 ( 0.000 8.412 4.625) 9.600 3.529 ( 0.000 3.894 -4.917) 6.272 3.529 ( 0.000 3.894 4.917) 6.272 3.800 ( 0.000 -2.329 -2.735) 3.592 3.800 ( 0.000 -2.329 2.735) 3.592 3.958 ( 0.000 3.976 -0.893) 4.075 3.958 ( 0.000 3.976 0.893) 4.075 3.995 ( 0.000 -6.601 -1.877) 6.863 3.995 ( 0.000 -6.601 1.877) 6.863 4.057 ( 0.000 2.516 -0.655) 2.600 4.057 ( 0.000 2.516 0.655) 2.600 4.241 ( 0.000 3.750 -1.851) 4.182 4.241 ( 0.000 3.750 1.851) 4.182 4.304 ( 0.000 -2.732 -2.529) 3.723 4.304 ( 0.000 -2.732 2.529) 3.723 4.412 ( 0.000 1.665 -0.561) 1.757 4.412 ( 0.000 1.665 0.561) 1.757 4.523 ( 0.000 1.362 -2.073) 2.480 4.523 ( 0.000 1.362 2.073) 2.480 4.698 ( 0.000 3.432 -0.830) 3.531 4.698 ( 0.000 3.432 0.830) 3.531 4.788 ( 0.000 -2.326 -6.216) 6.637 4.788 ( 0.000 -2.326 6.216) 6.637 5.295 ( 0.000 8.050 -3.437) 8.753 5.295 ( 0.000 8.050 3.437) 8.753 5.422 ( 0.000 6.625 -3.593) 7.537 5.422 ( 0.000 6.625 3.593) 7.537 5.995 ( 0.000 -2.734 -0.229) 2.744 5.995 ( 0.000 -2.734 0.229) 2.744 6.156 ( 0.000 -3.479 -3.217) 4.738 6.156 ( 0.000 -3.479 3.217) 4.738 6.457 ( 0.000 -2.021 -0.287) 2.041 6.457 ( 0.000 -2.021 0.287) 2.041 6.546 ( 0.000 -3.435 -0.006) 3.435 6.546 ( 0.000 -3.435 0.006) 3.435 7.170 ( 0.000 2.816 -0.067) 2.816 7.170 ( 0.000 2.816 0.067) 2.816 7.242 ( 0.000 2.154 -0.254) 2.169 7.242 ( 0.000 2.154 0.254) 2.169 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 3.696 10.219 -3.272) 11.348 1.488 ( 3.696 10.219 3.272) 11.348 1.621 ( 1.028 10.831 -1.809) 11.029 1.621 ( 1.028 10.831 1.809) 11.029 1.763 ( -2.696 5.785 -4.603) 7.869 1.763 ( -2.696 5.785 4.603) 7.869 1.844 ( -3.475 4.407 -1.528) 5.817 1.844 ( -3.475 4.407 1.528) 5.817 1.975 ( 2.551 1.499 -2.193) 3.682 1.975 ( 2.551 1.499 2.193) 3.682 2.021 ( 0.569 3.481 -1.966) 4.038 2.021 ( 0.569 3.481 1.966) 4.038 2.296 ( 1.757 2.334 -2.301) 3.718 2.296 ( 1.757 2.334 2.301) 3.718 2.426 ( -0.799 4.606 -3.433) 5.800 2.426 ( -0.799 4.606 3.433) 5.800 2.493 ( -0.484 3.279 -3.052) 4.506 2.493 ( -0.484 3.279 3.052) 4.506 2.547 ( -1.599 3.914 -4.786) 6.386 2.547 ( -1.599 3.914 4.786) 6.386 2.744 ( 1.077 3.891 -2.245) 4.620 2.744 ( 1.077 3.891 2.245) 4.620 2.860 ( 3.075 1.320 -2.410) 4.124 2.860 ( 3.075 1.320 2.410) 4.124 2.916 ( -1.115 2.164 -3.693) 4.423 2.916 ( -1.115 2.164 3.693) 4.423 3.203 ( -0.146 -1.516 -5.476) 5.684 3.203 ( -0.146 -1.516 5.476) 5.684 3.318 ( 0.223 -3.241 -6.602) 7.358 3.318 ( 0.223 -3.241 6.602) 7.358 3.413 ( -0.681 -0.323 -6.033) 6.080 3.413 ( -0.681 -0.323 6.033) 6.080 3.490 ( 0.652 1.966 -0.338) 2.098 3.490 ( 0.652 1.966 0.338) 2.098 3.550 ( 2.840 9.634 -5.159) 11.291 3.550 ( 2.840 9.634 5.159) 11.291 3.816 ( 0.275 0.027 -1.643) 1.666 3.816 ( 0.275 0.027 1.643) 1.666 3.855 ( -7.508 -0.999 -1.284) 7.682 3.855 ( -7.508 -0.999 1.284) 7.682 3.966 ( -1.797 2.526 -4.400) 5.382 3.966 ( -1.797 2.526 4.400) 5.382 4.024 ( -1.623 -1.849 -1.614) 2.943 4.024 ( -1.623 -1.849 1.614) 2.943 4.258 ( 1.139 3.090 -1.948) 3.826 4.258 ( 1.139 3.090 1.948) 3.826 4.311 ( -0.237 -0.096 -2.557) 2.570 4.311 ( -0.237 -0.096 2.557) 2.570 4.445 ( 2.883 2.436 -1.761) 4.165 4.445 ( 2.883 2.436 1.761) 4.165 4.599 ( 3.244 -0.733 -0.915) 3.449 4.599 ( 3.244 -0.733 0.915) 3.449 4.648 ( -1.029 1.878 -2.306) 3.147 4.648 ( -1.029 1.878 2.306) 3.147 4.807 ( 0.448 -2.135 -4.694) 5.176 4.807 ( 0.448 -2.135 4.694) 5.176 5.304 ( 0.884 8.397 -3.116) 9.000 5.304 ( 0.884 8.397 3.116) 9.000 5.399 ( -1.967 6.876 -3.170) 7.823 5.399 ( -1.967 6.876 3.170) 7.823 6.016 ( 1.930 -2.803 -0.391) 3.426 6.016 ( 1.930 -2.803 0.391) 3.426 6.128 ( -2.426 -3.270 -2.285) 4.669 6.128 ( -2.426 -3.270 2.285) 4.669 6.467 ( 0.570 -2.136 -0.362) 2.240 6.467 ( 0.570 -2.136 0.362) 2.240 6.551 ( 0.453 -3.670 -0.301) 3.710 6.551 ( 0.453 -3.670 0.301) 3.710 7.181 ( 0.942 2.774 -0.307) 2.946 7.181 ( 0.942 2.774 0.307) 2.946 7.231 ( -0.959 2.303 -0.208) 2.504 7.231 ( -0.959 2.303 0.208) 2.504 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 0.000 8.102 -0.000) 8.102 1.564 ( 0.000 8.102 -0.000) 8.102 1.599 ( -0.000 8.285 0.000) 8.285 1.599 ( 0.000 8.285 0.000) 8.285 1.754 ( -0.000 4.423 -0.000) 4.423 1.754 ( -0.000 4.423 0.000) 4.423 1.786 ( 0.000 10.032 -0.000) 10.032 1.786 ( 0.000 10.032 0.000) 10.032 2.006 ( 0.000 1.160 0.000) 1.160 2.006 ( 0.000 1.160 0.000) 1.160 2.022 ( 0.000 2.981 -0.000) 2.981 2.022 ( 0.000 2.981 -0.000) 2.981 2.311 ( 0.000 2.191 0.000) 2.191 2.311 ( 0.000 2.191 0.000) 2.191 2.430 ( 0.000 6.669 0.000) 6.669 2.430 ( 0.000 6.669 0.000) 6.669 2.497 ( 0.000 3.128 0.000) 3.128 2.497 ( -0.000 3.128 0.000) 3.128 2.563 ( 0.000 3.717 -0.000) 3.717 2.563 ( 0.000 3.717 0.000) 3.717 2.677 ( -0.000 4.276 0.000) 4.276 2.677 ( 0.000 4.276 0.000) 4.276 2.848 ( 0.000 2.720 0.000) 2.720 2.848 ( 0.000 2.720 0.000) 2.720 3.005 ( 0.000 2.367 0.000) 2.367 3.005 ( 0.000 2.367 0.000) 2.367 3.187 ( 0.000 -2.521 0.000) 2.521 3.187 ( 0.000 -2.521 0.000) 2.521 3.318 ( 0.000 -5.405 -0.000) 5.405 3.318 ( 0.000 -5.405 0.000) 5.405 3.397 ( 0.000 -3.559 0.000) 3.559 3.397 ( 0.000 -3.559 0.000) 3.559 3.513 ( 0.000 4.551 0.000) 4.551 3.513 ( 0.000 4.551 0.000) 4.551 3.590 ( -0.000 6.741 -0.000) 6.741 3.590 ( 0.000 6.741 0.000) 6.741 3.746 ( 0.000 1.526 0.000) 1.526 3.746 ( 0.000 1.526 0.000) 1.526 3.814 ( 0.000 5.414 -0.000) 5.414 3.814 ( 0.000 5.414 0.000) 5.414 3.955 ( 0.000 1.167 -0.000) 1.167 3.955 ( 0.000 1.167 0.000) 1.167 4.001 ( -0.000 -4.407 -0.000) 4.407 4.001 ( -0.000 -4.407 0.000) 4.407 4.273 ( 0.000 2.592 0.000) 2.592 4.273 ( -0.000 2.592 0.000) 2.592 4.303 ( 0.000 1.820 -0.000) 1.820 4.303 ( 0.000 1.820 0.000) 1.820 4.505 ( -0.000 1.953 -0.000) 1.953 4.505 ( 0.000 1.953 0.000) 1.953 4.551 ( -0.000 3.064 0.000) 3.064 4.551 ( 0.000 3.064 0.000) 3.064 4.716 ( 0.000 -3.099 0.000) 3.099 4.716 ( 0.000 -3.099 0.000) 3.099 4.796 ( 0.000 -2.323 -0.000) 2.323 4.796 ( 0.000 -2.323 -0.000) 2.323 5.323 ( 0.000 9.099 -0.000) 9.099 5.323 ( -0.000 9.099 0.000) 9.099 5.365 ( 0.000 6.809 0.000) 6.809 5.365 ( 0.000 6.809 0.000) 6.809 6.068 ( -0.000 -2.569 -0.000) 2.569 6.068 ( 0.000 -2.569 -0.000) 2.569 6.070 ( -0.000 -3.417 0.000) 3.417 6.070 ( 0.000 -3.417 0.000) 3.417 6.472 ( 0.000 -2.131 0.000) 2.131 6.472 ( 0.000 -2.131 0.000) 2.131 6.558 ( 0.000 -3.970 0.000) 3.970 6.558 ( 0.000 -3.970 0.000) 3.970 7.205 ( 0.000 2.603 -0.000) 2.603 7.205 ( 0.000 2.603 0.000) 2.603 7.206 ( -0.000 2.585 -0.000) 2.585 7.206 ( 0.000 2.585 0.000) 2.585 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 0.000 8.392 -2.754) 8.832 1.651 ( 0.000 8.392 2.754) 8.832 1.808 ( 0.000 4.223 -1.672) 4.542 1.808 ( 0.000 4.223 1.672) 4.542 1.854 ( 0.000 1.519 -4.971) 5.197 1.854 ( 0.000 1.519 4.971) 5.197 1.932 ( 0.000 1.596 -1.006) 1.887 1.932 ( 0.000 1.596 1.006) 1.887 1.989 ( 0.000 4.167 -0.155) 4.170 1.989 ( 0.000 4.167 0.155) 4.170 2.080 ( 0.000 2.197 -2.684) 3.468 2.080 ( 0.000 2.197 2.684) 3.468 2.319 ( 0.000 3.428 -2.000) 3.969 2.319 ( 0.000 3.428 2.000) 3.969 2.426 ( 0.000 -4.043 -4.540) 6.079 2.426 ( 0.000 -4.043 4.540) 6.079 2.518 ( 0.000 -2.926 -0.019) 2.926 2.518 ( 0.000 -2.926 0.019) 2.926 2.644 ( 0.000 3.312 -2.029) 3.884 2.644 ( 0.000 3.312 2.029) 3.884 2.756 ( 0.000 7.325 -4.381) 8.535 2.756 ( 0.000 7.325 4.381) 8.535 2.965 ( 0.000 2.948 -0.802) 3.055 2.965 ( 0.000 2.948 0.802) 3.055 3.011 ( 0.000 5.317 -2.874) 6.044 3.011 ( 0.000 5.317 2.874) 6.044 3.150 ( 0.000 -0.309 -1.504) 1.536 3.150 ( 0.000 -0.309 1.504) 1.536 3.286 ( 0.000 -1.726 -6.932) 7.144 3.286 ( 0.000 -1.726 6.932) 7.144 3.324 ( 0.000 -4.893 -7.015) 8.553 3.324 ( 0.000 -4.893 7.015) 8.553 3.476 ( 0.000 -2.686 -0.208) 2.694 3.476 ( 0.000 -2.686 0.208) 2.694 3.655 ( 0.000 -5.258 -1.536) 5.478 3.655 ( 0.000 -5.258 1.536) 5.478 3.734 ( 0.000 -6.268 -1.457) 6.435 3.734 ( 0.000 -6.268 1.457) 6.435 3.889 ( 0.000 6.811 -3.089) 7.479 3.889 ( 0.000 6.811 3.089) 7.479 4.057 ( 0.000 4.087 -1.530) 4.363 4.057 ( 0.000 4.087 1.530) 4.363 4.172 ( 0.000 6.795 -0.685) 6.829 4.172 ( 0.000 6.795 0.685) 6.829 4.272 ( 0.000 0.913 -0.153) 0.925 4.272 ( 0.000 0.913 0.153) 0.925 4.324 ( 0.000 1.166 -0.092) 1.170 4.324 ( 0.000 1.166 0.092) 1.170 4.447 ( 0.000 1.377 -1.994) 2.423 4.447 ( 0.000 1.377 1.994) 2.423 4.528 ( 0.000 -0.973 -2.400) 2.590 4.528 ( 0.000 -0.973 2.400) 2.590 4.737 ( 0.000 -1.393 -3.708) 3.961 4.737 ( 0.000 -1.393 3.708) 3.961 4.768 ( 0.000 1.973 -0.562) 2.051 4.768 ( 0.000 1.973 0.562) 2.051 5.465 ( 0.000 7.757 -2.358) 8.108 5.465 ( 0.000 7.757 2.358) 8.108 5.554 ( 0.000 5.953 -1.215) 6.075 5.554 ( 0.000 5.953 1.215) 6.075 5.911 ( 0.000 -4.945 -0.125) 4.947 5.911 ( 0.000 -4.945 0.125) 4.947 6.064 ( 0.000 -4.789 -1.584) 5.044 6.064 ( 0.000 -4.789 1.584) 5.044 6.431 ( 0.000 -0.474 -0.394) 0.616 6.431 ( 0.000 -0.474 0.394) 0.616 6.483 ( 0.000 -2.622 -0.172) 2.628 6.483 ( 0.000 -2.622 0.172) 2.628 7.223 ( 0.000 1.997 -0.014) 1.997 7.223 ( 0.000 1.997 0.014) 1.997 7.282 ( 0.000 1.553 -0.185) 1.564 7.282 ( 0.000 1.553 0.185) 1.564 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 2.188 7.671 -2.736) 8.434 1.677 ( 2.188 7.671 2.736) 8.434 1.776 ( -1.952 3.894 -0.126) 4.358 1.776 ( -1.952 3.894 0.126) 4.358 1.848 ( -0.900 3.265 -2.011) 3.939 1.848 ( -0.900 3.265 2.011) 3.939 1.924 ( -0.863 2.043 -0.409) 2.256 1.924 ( -0.863 2.043 0.409) 2.256 2.007 ( 1.402 2.286 -1.568) 3.106 2.007 ( 1.402 2.286 1.568) 3.106 2.073 ( -0.801 1.057 -2.656) 2.969 2.073 ( -0.801 1.057 2.656) 2.969 2.350 ( 1.117 2.170 -1.879) 3.081 2.350 ( 1.117 2.170 1.879) 3.081 2.422 ( 2.313 -0.904 -3.972) 4.684 2.422 ( 2.313 -0.904 3.972) 4.684 2.530 ( 0.938 1.607 -1.282) 2.259 2.530 ( 0.938 1.607 1.282) 2.259 2.712 ( 3.676 3.504 -3.511) 6.174 2.712 ( 3.676 3.504 3.511) 6.174 2.760 ( 1.115 3.303 -3.155) 4.702 2.760 ( 1.115 3.303 3.155) 4.702 2.907 ( -4.122 3.739 -1.934) 5.892 2.907 ( -4.122 3.739 1.934) 5.892 3.037 ( 1.688 5.766 -0.892) 6.074 3.037 ( 1.688 5.766 0.892) 6.074 3.149 ( -0.848 -1.630 -4.549) 4.906 3.149 ( -0.848 -1.630 4.549) 4.906 3.217 ( -3.861 -4.980 -5.928) 8.652 3.217 ( -3.861 -4.980 5.928) 8.652 3.320 ( -1.769 -4.543 -4.038) 6.330 3.320 ( -1.769 -4.543 4.038) 6.330 3.482 ( 0.836 -3.178 -1.050) 3.450 3.482 ( 0.836 -3.178 1.050) 3.450 3.689 ( 2.084 -5.187 -0.866) 5.657 3.689 ( 2.084 -5.187 0.866) 5.657 3.734 ( 0.779 -3.773 -1.116) 4.011 3.734 ( 0.779 -3.773 1.116) 4.011 3.858 ( -2.658 5.162 -1.474) 5.991 3.858 ( -2.658 5.162 1.474) 5.991 4.046 ( -0.468 5.682 -3.514) 6.697 4.046 ( -0.468 5.682 3.514) 6.697 4.117 ( -3.491 8.461 -1.677) 9.305 4.117 ( -3.491 8.461 1.677) 9.305 4.309 ( 1.766 0.555 -1.240) 2.228 4.309 ( 1.766 0.555 1.240) 2.228 4.319 ( -0.097 0.025 -0.833) 0.840 4.319 ( -0.097 0.025 0.833) 0.840 4.492 ( 3.306 1.854 -2.596) 4.594 4.492 ( 3.306 1.854 2.596) 4.594 4.575 ( 3.540 -1.394 -1.330) 4.030 4.575 ( 3.540 -1.394 1.330) 4.030 4.689 ( -2.806 1.276 -0.762) 3.175 4.689 ( -2.806 1.276 0.762) 3.175 4.774 ( -0.634 -0.909 -1.785) 2.101 4.774 ( -0.634 -0.909 1.785) 2.101 5.476 ( 1.042 7.724 -2.171) 8.091 5.476 ( 1.042 7.724 2.171) 8.091 5.539 ( -1.302 6.400 -1.351) 6.670 5.539 ( -1.302 6.400 1.351) 6.670 5.931 ( 1.799 -4.972 -0.232) 5.293 5.931 ( 1.799 -4.972 0.232) 5.293 6.038 ( -2.288 -4.808 -1.182) 5.454 6.038 ( -2.288 -4.808 1.182) 5.454 6.438 ( 0.484 -0.594 -0.050) 0.768 6.438 ( 0.484 -0.594 0.050) 0.768 6.485 ( 0.207 -2.652 -0.295) 2.676 6.485 ( 0.207 -2.652 0.295) 2.676 7.232 ( 0.830 1.946 -0.157) 2.122 7.232 ( 0.830 1.946 0.157) 2.122 7.274 ( -0.748 1.635 -0.150) 1.805 7.274 ( -0.748 1.635 0.150) 1.805 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 0.000 6.159 -0.000) 6.159 1.716 ( 0.000 6.159 0.000) 6.159 1.747 ( -0.000 5.350 -0.000) 5.350 1.747 ( 0.000 5.350 0.000) 5.350 1.831 ( -0.000 3.573 0.000) 3.573 1.831 ( 0.000 3.573 0.000) 3.573 1.914 ( 0.000 2.246 0.000) 2.246 1.914 ( 0.000 2.246 0.000) 2.246 2.026 ( 0.000 1.054 0.000) 1.054 2.026 ( 0.000 1.054 0.000) 1.054 2.058 ( 0.000 0.454 -0.000) 0.454 2.058 ( 0.000 0.454 -0.000) 0.454 2.357 ( 0.000 1.946 -0.000) 1.946 2.357 ( 0.000 1.946 0.000) 1.946 2.454 ( 0.000 -2.864 0.000) 2.864 2.454 ( 0.000 -2.864 0.000) 2.864 2.601 ( -0.000 7.178 0.000) 7.178 2.601 ( 0.000 7.178 0.000) 7.178 2.669 ( 0.000 7.285 0.000) 7.285 2.669 ( 0.000 7.285 0.000) 7.285 2.836 ( -0.000 -3.297 0.000) 3.297 2.836 ( 0.000 -3.297 0.000) 3.297 2.845 ( -0.000 9.986 -0.000) 9.986 2.845 ( -0.000 9.986 0.000) 9.986 3.082 ( 0.000 -8.378 -0.000) 8.378 3.082 ( 0.000 -8.378 0.000) 8.378 3.086 ( -0.000 3.095 -0.000) 3.095 3.086 ( -0.000 3.095 0.000) 3.095 3.187 ( 0.000 -3.399 -0.000) 3.399 3.187 ( 0.000 -3.399 0.000) 3.399 3.289 ( 0.000 -3.860 0.000) 3.860 3.289 ( 0.000 -3.860 0.000) 3.860 3.498 ( 0.000 -4.379 -0.000) 4.379 3.498 ( 0.000 -4.379 0.000) 4.379 3.697 ( 0.000 -1.711 0.000) 1.711 3.697 ( 0.000 -1.711 0.000) 1.711 3.787 ( -0.000 -3.285 -0.000) 3.285 3.787 ( 0.000 -3.285 0.000) 3.285 3.799 ( -0.000 1.681 0.000) 1.681 3.799 ( 0.000 1.681 0.000) 1.681 4.057 ( -1.793 8.601 -4.236) 9.754 4.057 ( 1.793 8.600 -4.236) 9.753 4.057 ( -1.793 8.606 4.236) 9.758 4.057 ( 1.793 8.605 4.236) 9.758 4.315 ( 0.000 0.344 0.000) 0.344 4.315 ( 0.000 0.344 0.000) 0.344 4.333 ( 0.000 -0.180 0.000) 0.180 4.333 ( 0.000 -0.180 0.000) 0.180 4.548 ( -0.000 2.058 -0.000) 2.058 4.548 ( 0.000 2.058 0.000) 2.058 4.592 ( 0.000 0.477 -0.000) 0.477 4.592 ( 0.000 0.477 0.000) 0.477 4.682 ( 0.000 0.070 0.000) 0.070 4.682 ( 0.000 0.070 0.000) 0.070 4.750 ( 0.000 -2.236 -0.000) 2.236 4.750 ( 0.000 -2.236 -0.000) 2.236 5.502 ( -0.000 7.770 -0.000) 7.770 5.502 ( -0.000 7.770 0.000) 7.770 5.510 ( 0.000 6.771 -0.000) 6.771 5.510 ( 0.000 6.771 0.000) 6.771 5.977 ( -0.000 -4.985 -0.000) 4.985 5.977 ( 0.000 -4.985 -0.000) 4.985 5.985 ( -0.000 -4.866 0.000) 4.866 5.985 ( 0.000 -4.866 0.000) 4.866 6.444 ( 0.000 -0.619 0.000) 0.619 6.444 ( 0.000 -0.619 0.000) 0.619 6.488 ( 0.000 -2.749 0.000) 2.749 6.488 ( 0.000 -2.749 0.000) 2.749 7.253 ( -0.000 1.824 0.000) 1.824 7.253 ( 0.000 1.824 0.000) 1.824 7.254 ( -0.000 1.790 -0.000) 1.790 7.254 ( 0.000 1.790 0.000) 1.790 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.000 0.000 -0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 -0.000) 0.000 1.881 ( 0.000 0.000 -0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 -0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 -0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.429 ( 0.000 0.000 -0.000) 0.000 2.429 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 -0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 -0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 -0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 -0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 -0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 -0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 -0.000 -0.000) 0.000 3.525 ( 0.000 -0.000 0.000) 0.000 3.644 ( 0.000 0.000 -0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 -0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 -0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 -0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 -0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 -0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 -0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.488 ( 0.000 -0.000 -0.000) 0.000 4.488 ( 0.000 -0.000 0.000) 0.000 4.719 ( 0.000 0.000 -0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 -0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 6.003 ( 0.000 0.000 -0.000) 0.000 6.003 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.448 ( 0.000 -0.000 0.000) 0.000 6.448 ( 0.000 0.000 0.000) 0.000 7.244 ( 0.000 0.000 -0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 0.954 0.000 -0.000) 0.954 1.772 ( 0.954 0.000 0.000) 0.954 1.803 ( -0.488 0.000 -0.000) 0.488 1.803 ( -0.488 0.000 0.000) 0.488 1.887 ( 0.282 0.000 0.000) 0.282 1.887 ( 0.282 0.000 0.000) 0.282 1.934 ( -0.718 0.000 -0.000) 0.718 1.934 ( -0.718 0.000 0.000) 0.718 2.058 ( -0.334 -0.000 -0.000) 0.334 2.058 ( -0.334 -0.000 0.000) 0.334 2.061 ( -1.915 0.000 -0.000) 1.915 2.061 ( -1.915 0.000 0.000) 1.915 2.350 ( 1.164 0.000 -0.000) 1.164 2.350 ( 1.164 0.000 0.000) 1.164 2.444 ( -1.249 0.000 -0.000) 1.249 2.444 ( -1.249 0.000 0.000) 1.249 2.551 ( 9.858 0.000 -0.000) 9.858 2.551 ( 9.858 0.000 0.000) 9.858 2.690 ( 2.112 0.000 -0.000) 2.112 2.690 ( 2.112 0.000 0.000) 2.112 2.894 ( 2.813 0.000 -0.000) 2.813 2.894 ( 2.813 0.000 0.000) 2.813 2.912 ( -3.816 -0.000 -0.000) 3.816 2.912 ( -3.816 -0.000 0.000) 3.816 3.065 ( -2.282 0.000 0.000) 2.282 3.065 ( -2.282 0.000 0.000) 2.282 3.142 ( -5.815 0.000 -0.000) 5.815 3.142 ( -5.815 0.000 0.000) 5.815 3.211 ( -3.366 -0.000 -0.000) 3.366 3.211 ( -3.366 -0.000 0.000) 3.366 3.252 ( -0.925 0.000 -0.000) 0.925 3.252 ( -0.925 0.000 0.000) 0.925 3.483 ( 2.932 0.000 0.000) 2.932 3.483 ( 2.932 0.000 0.000) 2.932 3.531 ( 0.453 0.000 0.000) 0.453 3.531 ( 0.453 0.000 0.000) 0.453 3.699 ( 4.181 0.000 -0.000) 4.181 3.699 ( 4.181 0.000 0.000) 4.181 3.919 ( -5.216 0.000 -0.000) 5.216 3.919 ( -5.216 0.000 0.000) 5.216 4.173 ( 0.333 0.000 -0.000) 0.333 4.173 ( 0.333 0.000 0.000) 0.333 4.238 ( 0.223 0.000 -0.000) 0.223 4.238 ( 0.223 0.000 0.000) 0.223 4.279 ( 1.035 0.000 -0.000) 1.035 4.279 ( 1.035 0.000 0.000) 1.035 4.288 ( -2.285 -0.000 -0.000) 2.285 4.288 ( -2.285 -0.000 0.000) 2.285 4.522 ( 2.857 0.000 -0.000) 2.857 4.522 ( 2.857 0.000 0.000) 2.857 4.549 ( 4.301 0.000 -0.000) 4.301 4.549 ( 4.301 0.000 0.000) 4.301 4.699 ( -1.498 0.000 -0.000) 1.498 4.699 ( -1.498 0.000 0.000) 1.498 4.769 ( -2.272 0.000 -0.000) 2.272 4.769 ( -2.272 0.000 0.000) 2.272 5.572 ( 0.973 0.000 0.000) 0.973 5.572 ( 0.973 0.000 0.000) 0.973 5.623 ( -0.943 0.000 0.000) 0.943 5.623 ( -0.943 0.000 0.000) 0.943 5.859 ( 1.954 0.000 -0.000) 1.954 5.859 ( 1.954 0.000 0.000) 1.954 5.975 ( -2.458 0.000 -0.000) 2.458 5.975 ( -2.458 0.000 0.000) 2.458 6.440 ( 0.497 0.000 0.000) 0.497 6.440 ( 0.497 0.000 0.000) 0.497 6.449 ( 0.089 -0.000 0.000) 0.089 6.449 ( 0.089 0.000 0.000) 0.089 7.253 ( 0.779 0.000 -0.000) 0.779 7.253 ( 0.779 0.000 0.000) 0.779 7.291 ( -0.674 0.000 0.000) 0.674 7.291 ( -0.674 0.000 0.000) 0.674 ======================= Grid point 198 (63/63) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -0.330 -0.795 0.000) 0.861 1.792 ( -0.330 -0.795 0.000) 0.861 1.792 ( 0.330 0.795 0.000) 0.861 1.792 ( 0.330 0.795 0.000) 0.861 1.904 ( -0.453 -2.529 0.000) 2.569 1.904 ( -0.453 -2.529 0.000) 2.569 1.904 ( 0.453 2.529 0.000) 2.569 1.904 ( 0.453 2.529 0.000) 2.569 2.048 ( -0.085 -1.020 -0.000) 1.024 2.048 ( -0.085 -1.020 0.000) 1.024 2.048 ( 0.085 1.020 0.000) 1.024 2.048 ( 0.085 1.020 -0.000) 1.024 2.395 ( -1.436 -1.923 0.000) 2.401 2.395 ( -1.436 -1.923 -0.000) 2.401 2.395 ( 1.436 1.923 -0.000) 2.401 2.395 ( 1.436 1.923 0.000) 2.401 2.739 ( -0.298 -5.341 0.000) 5.349 2.739 ( -0.298 -5.341 0.000) 5.349 2.739 ( 0.298 5.341 0.000) 5.349 2.739 ( 0.298 5.341 0.000) 5.349 2.864 ( -0.843 -9.783 -0.000) 9.819 2.864 ( -0.843 -9.783 0.000) 9.819 2.864 ( 0.843 9.783 0.000) 9.819 2.864 ( 0.843 9.783 0.000) 9.819 3.028 ( -0.009 -6.040 0.000) 6.040 3.028 ( -0.009 -6.040 0.000) 6.040 3.028 ( 0.009 6.040 0.000) 6.040 3.028 ( 0.009 6.040 0.000) 6.040 3.222 ( -0.269 -5.135 0.000) 5.142 3.222 ( -0.269 -5.135 0.000) 5.142 3.222 ( 0.269 5.135 0.000) 5.142 3.222 ( 0.269 5.135 0.000) 5.142 3.528 ( -0.068 -8.514 0.000) 8.514 3.528 ( -0.068 -8.514 0.000) 8.514 3.528 ( 0.068 8.514 0.000) 8.514 3.528 ( 0.068 8.514 0.000) 8.514 3.802 ( -5.207 -0.350 -0.000) 5.219 3.802 ( -5.207 -0.350 0.000) 5.219 3.802 ( 5.207 0.350 -0.000) 5.219 3.802 ( 5.207 0.350 0.000) 5.219 4.198 ( -2.204 -0.012 -0.000) 2.204 4.198 ( -2.204 -0.012 0.000) 2.204 4.198 ( 2.204 0.012 -0.000) 2.204 4.198 ( 2.204 0.012 0.000) 2.204 4.287 ( -0.099 -0.690 0.000) 0.697 4.287 ( -0.099 -0.690 0.000) 0.697 4.287 ( 0.099 0.690 -0.000) 0.697 4.287 ( 0.099 0.690 0.000) 0.697 4.582 ( -1.235 -0.888 -0.000) 1.521 4.582 ( -1.235 -0.888 0.000) 1.521 4.582 ( 1.235 0.888 -0.000) 1.521 4.582 ( 1.235 0.888 0.000) 1.521 4.707 ( -1.803 -1.463 0.000) 2.321 4.707 ( -1.803 -1.463 0.000) 2.321 4.707 ( 1.803 1.463 -0.000) 2.321 4.707 ( 1.803 1.463 0.000) 2.321 5.597 ( -1.357 -0.002 0.000) 1.357 5.597 ( -1.357 -0.002 0.000) 1.357 5.597 ( 1.357 0.002 0.000) 1.357 5.597 ( 1.357 0.002 0.000) 1.357 5.914 ( -2.970 -0.100 -0.000) 2.971 5.914 ( -2.970 -0.100 0.000) 2.971 5.914 ( 2.970 0.100 -0.000) 2.971 5.914 ( 2.970 0.100 0.000) 2.971 6.448 ( -0.024 -1.092 0.000) 1.092 6.448 ( -0.024 -1.092 0.000) 1.092 6.448 ( 0.024 1.092 0.000) 1.092 6.448 ( 0.024 1.092 0.000) 1.092 7.273 ( -1.020 -0.004 -0.000) 1.020 7.273 ( -1.020 -0.004 0.000) 1.020 7.273 ( 1.020 0.004 0.000) 1.020 7.273 ( 1.020 0.004 0.000) 1.020 =================== 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 3/13824 10.0 130.526 138.298 120.956 0.000 0.000 0.000 3/13824 20.0 24.774 35.906 23.749 0.000 0.000 0.000 3/13824 30.0 8.800 15.362 8.770 0.000 0.000 -0.000 3/13824 40.0 4.634 8.653 4.633 0.000 0.000 -0.000 3/13824 50.0 3.030 5.783 2.996 0.000 0.000 -0.000 3/13824 60.0 2.235 4.291 2.181 0.000 0.000 -0.000 3/13824 70.0 1.771 3.403 1.708 0.000 0.000 -0.000 3/13824 80.0 1.470 2.822 1.404 0.000 0.000 -0.000 3/13824 90.0 1.259 2.414 1.193 0.000 0.000 -0.000 3/13824 100.0 1.103 2.112 1.039 0.000 0.000 -0.000 3/13824 110.0 0.982 1.879 0.921 0.000 0.000 -0.000 3/13824 120.0 0.887 1.695 0.828 0.000 0.000 -0.000 3/13824 130.0 0.809 1.544 0.752 0.000 0.000 -0.000 3/13824 140.0 0.744 1.419 0.690 0.000 0.000 -0.000 3/13824 150.0 0.689 1.314 0.637 0.000 0.000 -0.000 3/13824 160.0 0.642 1.223 0.593 0.000 0.000 -0.000 3/13824 170.0 0.601 1.145 0.554 0.000 0.000 -0.000 3/13824 180.0 0.565 1.076 0.520 0.000 0.000 -0.000 3/13824 190.0 0.533 1.015 0.490 0.000 0.000 -0.000 3/13824 200.0 0.505 0.961 0.464 0.000 0.000 -0.000 3/13824 210.0 0.480 0.913 0.440 0.000 0.000 -0.000 3/13824 220.0 0.457 0.869 0.419 0.000 0.000 -0.000 3/13824 230.0 0.436 0.830 0.400 0.000 0.000 -0.000 3/13824 240.0 0.417 0.794 0.382 0.000 0.000 -0.000 3/13824 250.0 0.400 0.761 0.366 0.000 0.000 -0.000 3/13824 260.0 0.384 0.730 0.351 0.000 0.000 -0.000 3/13824 270.0 0.369 0.702 0.338 0.000 0.000 -0.000 3/13824 280.0 0.356 0.676 0.325 0.000 0.000 -0.000 3/13824 290.0 0.343 0.652 0.313 0.000 0.000 -0.000 3/13824 300.0 0.331 0.630 0.303 0.000 0.000 -0.000 3/13824 310.0 0.320 0.609 0.292 0.000 0.000 -0.000 3/13824 320.0 0.310 0.590 0.283 0.000 0.000 -0.000 3/13824 330.0 0.301 0.571 0.274 0.000 0.000 -0.000 3/13824 340.0 0.292 0.554 0.266 0.000 0.000 -0.000 3/13824 350.0 0.283 0.538 0.258 0.000 0.000 -0.000 3/13824 360.0 0.275 0.523 0.251 0.000 0.000 -0.000 3/13824 370.0 0.268 0.509 0.244 0.000 0.000 -0.000 3/13824 380.0 0.260 0.495 0.237 0.000 0.000 -0.000 3/13824 390.0 0.254 0.482 0.231 0.000 0.000 -0.000 3/13824 400.0 0.247 0.470 0.225 0.000 0.000 -0.000 3/13824 410.0 0.241 0.458 0.220 0.000 0.000 -0.000 3/13824 420.0 0.235 0.447 0.214 0.000 0.000 -0.000 3/13824 430.0 0.230 0.437 0.209 0.000 0.000 -0.000 3/13824 440.0 0.225 0.427 0.204 0.000 0.000 -0.000 3/13824 450.0 0.219 0.417 0.200 0.000 0.000 -0.000 3/13824 460.0 0.215 0.408 0.195 0.000 0.000 -0.000 3/13824 470.0 0.210 0.399 0.191 0.000 0.000 -0.000 3/13824 480.0 0.206 0.391 0.187 0.000 0.000 -0.000 3/13824 490.0 0.201 0.383 0.183 0.000 0.000 -0.000 3/13824 500.0 0.197 0.375 0.180 0.000 0.000 -0.000 3/13824 510.0 0.193 0.368 0.176 0.000 0.000 -0.000 3/13824 520.0 0.190 0.360 0.173 0.000 0.000 -0.000 3/13824 530.0 0.186 0.354 0.169 0.000 0.000 -0.000 3/13824 540.0 0.183 0.347 0.166 0.000 0.000 -0.000 3/13824 550.0 0.179 0.341 0.163 0.000 0.000 -0.000 3/13824 560.0 0.176 0.334 0.160 0.000 0.000 -0.000 3/13824 570.0 0.173 0.329 0.157 0.000 0.000 -0.000 3/13824 580.0 0.170 0.323 0.155 0.000 0.000 -0.000 3/13824 590.0 0.167 0.317 0.152 0.000 0.000 -0.000 3/13824 600.0 0.164 0.312 0.149 0.000 0.000 -0.000 3/13824 610.0 0.162 0.307 0.147 0.000 0.000 -0.000 3/13824 620.0 0.159 0.302 0.145 0.000 0.000 -0.000 3/13824 630.0 0.156 0.297 0.142 0.000 0.000 -0.000 3/13824 640.0 0.154 0.292 0.140 0.000 0.000 -0.000 3/13824 650.0 0.152 0.288 0.138 0.000 0.000 -0.000 3/13824 660.0 0.149 0.284 0.136 0.000 0.000 -0.000 3/13824 670.0 0.147 0.279 0.134 0.000 0.000 -0.000 3/13824 680.0 0.145 0.275 0.132 0.000 0.000 -0.000 3/13824 690.0 0.143 0.271 0.130 0.000 0.000 -0.000 3/13824 700.0 0.141 0.267 0.128 0.000 0.000 -0.000 3/13824 710.0 0.139 0.263 0.126 0.000 0.000 -0.000 3/13824 720.0 0.137 0.260 0.124 0.000 0.000 -0.000 3/13824 730.0 0.135 0.256 0.123 0.000 0.000 -0.000 3/13824 740.0 0.133 0.253 0.121 0.000 0.000 -0.000 3/13824 750.0 0.131 0.249 0.119 0.000 0.000 -0.000 3/13824 760.0 0.130 0.246 0.118 0.000 0.000 -0.000 3/13824 770.0 0.128 0.243 0.116 0.000 0.000 -0.000 3/13824 780.0 0.126 0.240 0.115 0.000 0.000 -0.000 3/13824 790.0 0.125 0.237 0.113 0.000 0.000 -0.000 3/13824 800.0 0.123 0.234 0.112 0.000 0.000 -0.000 3/13824 810.0 0.122 0.231 0.110 0.000 0.000 -0.000 3/13824 820.0 0.120 0.228 0.109 0.000 0.000 -0.000 3/13824 830.0 0.119 0.225 0.108 0.000 0.000 -0.000 3/13824 840.0 0.117 0.223 0.106 0.000 0.000 -0.000 3/13824 850.0 0.116 0.220 0.105 0.000 0.000 -0.000 3/13824 860.0 0.114 0.217 0.104 0.000 0.000 -0.000 3/13824 870.0 0.113 0.215 0.103 0.000 0.000 -0.000 3/13824 880.0 0.112 0.212 0.102 0.000 0.000 -0.000 3/13824 890.0 0.111 0.210 0.100 0.000 0.000 -0.000 3/13824 900.0 0.109 0.208 0.099 0.000 0.000 -0.000 3/13824 910.0 0.108 0.205 0.098 0.000 0.000 -0.000 3/13824 920.0 0.107 0.203 0.097 0.000 0.000 -0.000 3/13824 930.0 0.106 0.201 0.096 0.000 0.000 -0.000 3/13824 940.0 0.105 0.199 0.095 0.000 0.000 -0.000 3/13824 950.0 0.104 0.197 0.094 0.000 0.000 -0.000 3/13824 960.0 0.103 0.195 0.093 0.000 0.000 -0.000 3/13824 970.0 0.101 0.193 0.092 0.000 0.000 -0.000 3/13824 980.0 0.100 0.191 0.091 0.000 0.000 -0.000 3/13824 990.0 0.099 0.189 0.090 0.000 0.000 -0.000 3/13824 1000.0 0.098 0.187 0.089 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m4124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:51:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|