----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:07:49]------------------------- 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: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.478823889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.312758929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.297721629999998 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 4 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 *5 K 0.41860326332288 0.25000000000000 0.98698693930251 39.098 6 K 0.08139673667712 0.75000000000000 0.48698693930251 39.098 7 K 0.58139673667712 0.75000000000000 0.01301306069749 39.098 8 K 0.91860326332288 0.25000000000000 0.51301306069749 39.098 *9 K 0.27341859384547 0.54866823267630 0.83847822944684 39.098 10 K 0.22658140615454 0.45133176732370 0.33847822944684 39.098 11 K 0.72658140615454 0.04866823267630 0.16152177055316 39.098 12 K 0.77341859384546 0.95133176732370 0.66152177055316 39.098 13 K 0.72658140615454 0.45133176732370 0.16152177055316 39.098 14 K 0.77341859384546 0.54866823267630 0.66152177055316 39.098 15 K 0.27341859384547 0.95133176732370 0.83847822944684 39.098 16 K 0.22658140615454 0.04866823267630 0.33847822944684 39.098 *17 Se 0.82484534490813 0.75000000000000 0.95879839435568 78.960 18 Se 0.32484534490813 0.75000000000000 0.54120160564432 78.960 19 Se 0.67515465509187 0.25000000000000 0.45879839435568 78.960 20 Se 0.17515465509187 0.25000000000000 0.04120160564432 78.960 *21 Se 0.08104958478186 0.04974906925454 0.64016103037866 78.960 22 Se 0.41895041521814 0.95025093074546 0.14016103037866 78.960 23 Se 0.91895041521814 0.54974906925454 0.35983896962134 78.960 24 Se 0.58104958478186 0.45025093074546 0.85983896962134 78.960 25 Se 0.91895041521814 0.95025093074546 0.35983896962134 78.960 26 Se 0.58104958478186 0.04974906925454 0.85983896962134 78.960 27 Se 0.08104958478186 0.45025093074546 0.64016103037866 78.960 28 Se 0.41895041521814 0.54974906925454 0.14016103037866 78.960 *29 Se 0.32806990378523 0.25000000000000 0.61447115518146 78.960 30 Se 0.17193009621477 0.75000000000000 0.11447115518146 78.960 31 Se 0.67193009621477 0.75000000000000 0.38552884481854 78.960 32 Se 0.82806990378523 0.25000000000000 0.88552884481854 78.960 *33 Sn 0.66505764135400 0.25000000000000 0.76573564104003 118.710 34 Sn 0.33494235864600 0.75000000000000 0.23426435895997 118.710 35 Sn 0.16505764135400 0.25000000000000 0.73426435895997 118.710 36 Sn 0.83494235864600 0.75000000000000 0.26573564104003 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.478823889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.312758929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.297721629999998 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 3 4 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 4 *5 K 0.41860326332288 0.25000000000000 0.98698693930251 39.098 > 5 6 K 0.08139673667712 0.75000000000000 0.48698693930251 39.098 > 6 7 K 0.58139673667712 0.75000000000000 0.01301306069749 39.098 > 7 8 K 0.91860326332288 0.25000000000000 0.51301306069749 39.098 > 8 *9 K 0.27341859384547 0.54866823267630 0.83847822944684 39.098 > 9 10 K 0.22658140615454 0.45133176732370 0.33847822944684 39.098 > 10 11 K 0.72658140615454 0.04866823267630 0.16152177055316 39.098 > 11 12 K 0.77341859384546 0.95133176732370 0.66152177055316 39.098 > 12 13 K 0.72658140615454 0.45133176732370 0.16152177055316 39.098 > 13 14 K 0.77341859384546 0.54866823267630 0.66152177055316 39.098 > 14 15 K 0.27341859384547 0.95133176732370 0.83847822944684 39.098 > 15 16 K 0.22658140615454 0.04866823267630 0.33847822944684 39.098 > 16 *17 Se 0.82484534490813 0.75000000000000 0.95879839435568 78.960 > 17 18 Se 0.32484534490813 0.75000000000000 0.54120160564432 78.960 > 18 19 Se 0.67515465509187 0.25000000000000 0.45879839435568 78.960 > 19 20 Se 0.17515465509187 0.25000000000000 0.04120160564432 78.960 > 20 *21 Se 0.08104958478186 0.04974906925454 0.64016103037866 78.960 > 21 22 Se 0.41895041521814 0.95025093074546 0.14016103037866 78.960 > 22 23 Se 0.91895041521814 0.54974906925454 0.35983896962134 78.960 > 23 24 Se 0.58104958478186 0.45025093074546 0.85983896962134 78.960 > 24 25 Se 0.91895041521814 0.95025093074546 0.35983896962134 78.960 > 25 26 Se 0.58104958478186 0.04974906925454 0.85983896962134 78.960 > 26 27 Se 0.08104958478186 0.45025093074546 0.64016103037866 78.960 > 27 28 Se 0.41895041521814 0.54974906925454 0.14016103037866 78.960 > 28 *29 Se 0.32806990378523 0.25000000000000 0.61447115518146 78.960 > 29 30 Se 0.17193009621477 0.75000000000000 0.11447115518146 78.960 > 30 31 Se 0.67193009621477 0.75000000000000 0.38552884481854 78.960 > 31 32 Se 0.82806990378523 0.25000000000000 0.88552884481854 78.960 > 32 *33 Sn 0.66505764135400 0.25000000000000 0.76573564104003 118.710 > 33 34 Sn 0.33494235864600 0.75000000000000 0.23426435895997 118.710 > 34 35 Sn 0.16505764135400 0.25000000000000 0.73426435895997 118.710 > 35 36 Sn 0.83494235864600 0.75000000000000 0.26573564104003 118.710 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.478823889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 20.625517859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.595443259999996 Atomic positions (fractional): *1 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 1 4 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 1 5 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 2 6 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 2 7 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 2 8 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 2 9 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 3 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 3 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 3 13 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 4 14 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 4 15 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 4 16 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 4 *17 K 0.41860326332288 0.12500000000000 0.49349346965126 39.098 > 5 18 K 0.41860326332288 0.62500000000000 0.49349346965126 39.098 > 5 19 K 0.41860326332288 0.12500000000000 0.99349346965125 39.098 > 5 20 K 0.41860326332288 0.62500000000000 0.99349346965125 39.098 > 5 21 K 0.08139673667712 0.37500000000000 0.24349346965126 39.098 > 6 22 K 0.08139673667712 0.87500000000000 0.24349346965126 39.098 > 6 23 K 0.08139673667712 0.37500000000000 0.74349346965125 39.098 > 6 24 K 0.08139673667712 0.87500000000000 0.74349346965125 39.098 > 6 25 K 0.58139673667712 0.37500000000000 0.00650653034874 39.098 > 7 26 K 0.58139673667712 0.87500000000000 0.00650653034874 39.098 > 7 27 K 0.58139673667712 0.37500000000000 0.50650653034875 39.098 > 7 28 K 0.58139673667712 0.87500000000000 0.50650653034875 39.098 > 7 29 K 0.91860326332288 0.12500000000000 0.25650653034874 39.098 > 8 30 K 0.91860326332288 0.62500000000000 0.25650653034874 39.098 > 8 31 K 0.91860326332288 0.12500000000000 0.75650653034875 39.098 > 8 32 K 0.91860326332288 0.62500000000000 0.75650653034875 39.098 > 8 *33 K 0.27341859384547 0.27433411633815 0.41923911472342 39.098 > 9 34 K 0.27341859384547 0.77433411633815 0.41923911472342 39.098 > 9 35 K 0.27341859384547 0.27433411633815 0.91923911472342 39.098 > 9 36 K 0.27341859384547 0.77433411633815 0.91923911472342 39.098 > 9 37 K 0.22658140615454 0.22566588366185 0.16923911472342 39.098 > 10 38 K 0.22658140615454 0.72566588366185 0.16923911472342 39.098 > 10 39 K 0.22658140615454 0.22566588366185 0.66923911472342 39.098 > 10 40 K 0.22658140615454 0.72566588366185 0.66923911472342 39.098 > 10 41 K 0.72658140615454 0.02433411633815 0.08076088527658 39.098 > 11 42 K 0.72658140615454 0.52433411633815 0.08076088527658 39.098 > 11 43 K 0.72658140615454 0.02433411633815 0.58076088527658 39.098 > 11 44 K 0.72658140615454 0.52433411633815 0.58076088527658 39.098 > 11 45 K 0.77341859384546 0.47566588366185 0.33076088527658 39.098 > 12 46 K 0.77341859384546 0.97566588366185 0.33076088527658 39.098 > 12 47 K 0.77341859384546 0.47566588366185 0.83076088527658 39.098 > 12 48 K 0.77341859384546 0.97566588366185 0.83076088527658 39.098 > 12 49 K 0.72658140615454 0.22566588366185 0.08076088527658 39.098 > 13 50 K 0.72658140615454 0.72566588366185 0.08076088527658 39.098 > 13 51 K 0.72658140615454 0.22566588366185 0.58076088527658 39.098 > 13 52 K 0.72658140615454 0.72566588366185 0.58076088527658 39.098 > 13 53 K 0.77341859384546 0.27433411633815 0.33076088527658 39.098 > 14 54 K 0.77341859384546 0.77433411633815 0.33076088527658 39.098 > 14 55 K 0.77341859384546 0.27433411633815 0.83076088527658 39.098 > 14 56 K 0.77341859384546 0.77433411633815 0.83076088527658 39.098 > 14 57 K 0.27341859384547 0.47566588366185 0.41923911472342 39.098 > 15 58 K 0.27341859384547 0.97566588366185 0.41923911472342 39.098 > 15 59 K 0.27341859384547 0.47566588366185 0.91923911472342 39.098 > 15 60 K 0.27341859384547 0.97566588366185 0.91923911472342 39.098 > 15 61 K 0.22658140615454 0.02433411633815 0.16923911472342 39.098 > 16 62 K 0.22658140615454 0.52433411633815 0.16923911472342 39.098 > 16 63 K 0.22658140615454 0.02433411633815 0.66923911472342 39.098 > 16 64 K 0.22658140615454 0.52433411633815 0.66923911472342 39.098 > 16 *65 Se 0.82484534490813 0.37500000000000 0.47939919717784 78.960 > 17 66 Se 0.82484534490813 0.87500000000000 0.47939919717784 78.960 > 17 67 Se 0.82484534490813 0.37500000000000 0.97939919717784 78.960 > 17 68 Se 0.82484534490813 0.87500000000000 0.97939919717784 78.960 > 17 69 Se 0.32484534490813 0.37500000000000 0.27060080282216 78.960 > 18 70 Se 0.32484534490813 0.87500000000000 0.27060080282216 78.960 > 18 71 Se 0.32484534490813 0.37500000000000 0.77060080282216 78.960 > 18 72 Se 0.32484534490813 0.87500000000000 0.77060080282216 78.960 > 18 73 Se 0.67515465509187 0.12500000000000 0.22939919717784 78.960 > 19 74 Se 0.67515465509187 0.62500000000000 0.22939919717784 78.960 > 19 75 Se 0.67515465509187 0.12500000000000 0.72939919717784 78.960 > 19 76 Se 0.67515465509187 0.62500000000000 0.72939919717784 78.960 > 19 77 Se 0.17515465509187 0.12500000000000 0.02060080282216 78.960 > 20 78 Se 0.17515465509187 0.62500000000000 0.02060080282216 78.960 > 20 79 Se 0.17515465509187 0.12500000000000 0.52060080282216 78.960 > 20 80 Se 0.17515465509187 0.62500000000000 0.52060080282216 78.960 > 20 *81 Se 0.08104958478186 0.02487453462727 0.32008051518933 78.960 > 21 82 Se 0.08104958478186 0.52487453462727 0.32008051518933 78.960 > 21 83 Se 0.08104958478186 0.02487453462727 0.82008051518933 78.960 > 21 84 Se 0.08104958478186 0.52487453462727 0.82008051518933 78.960 > 21 85 Se 0.41895041521814 0.47512546537273 0.07008051518933 78.960 > 22 86 Se 0.41895041521814 0.97512546537273 0.07008051518933 78.960 > 22 87 Se 0.41895041521814 0.47512546537273 0.57008051518933 78.960 > 22 88 Se 0.41895041521814 0.97512546537273 0.57008051518933 78.960 > 22 89 Se 0.91895041521814 0.27487453462727 0.17991948481067 78.960 > 23 90 Se 0.91895041521814 0.77487453462727 0.17991948481067 78.960 > 23 91 Se 0.91895041521814 0.27487453462727 0.67991948481067 78.960 > 23 92 Se 0.91895041521814 0.77487453462727 0.67991948481067 78.960 > 23 93 Se 0.58104958478186 0.22512546537273 0.42991948481067 78.960 > 24 94 Se 0.58104958478186 0.72512546537273 0.42991948481067 78.960 > 24 95 Se 0.58104958478186 0.22512546537273 0.92991948481067 78.960 > 24 96 Se 0.58104958478186 0.72512546537273 0.92991948481067 78.960 > 24 97 Se 0.91895041521814 0.47512546537273 0.17991948481067 78.960 > 25 98 Se 0.91895041521814 0.97512546537273 0.17991948481067 78.960 > 25 99 Se 0.91895041521814 0.47512546537273 0.67991948481067 78.960 > 25 100 Se 0.91895041521814 0.97512546537273 0.67991948481067 78.960 > 25 101 Se 0.58104958478186 0.02487453462727 0.42991948481067 78.960 > 26 102 Se 0.58104958478186 0.52487453462727 0.42991948481067 78.960 > 26 103 Se 0.58104958478186 0.02487453462727 0.92991948481067 78.960 > 26 104 Se 0.58104958478186 0.52487453462727 0.92991948481067 78.960 > 26 105 Se 0.08104958478186 0.22512546537273 0.32008051518933 78.960 > 27 106 Se 0.08104958478186 0.72512546537273 0.32008051518933 78.960 > 27 107 Se 0.08104958478186 0.22512546537273 0.82008051518933 78.960 > 27 108 Se 0.08104958478186 0.72512546537273 0.82008051518933 78.960 > 27 109 Se 0.41895041521814 0.27487453462727 0.07008051518933 78.960 > 28 110 Se 0.41895041521814 0.77487453462727 0.07008051518933 78.960 > 28 111 Se 0.41895041521814 0.27487453462727 0.57008051518933 78.960 > 28 112 Se 0.41895041521814 0.77487453462727 0.57008051518933 78.960 > 28 *113 Se 0.32806990378523 0.12500000000000 0.30723557759073 78.960 > 29 114 Se 0.32806990378523 0.62500000000000 0.30723557759073 78.960 > 29 115 Se 0.32806990378523 0.12500000000000 0.80723557759073 78.960 > 29 116 Se 0.32806990378523 0.62500000000000 0.80723557759073 78.960 > 29 117 Se 0.17193009621477 0.37500000000000 0.05723557759073 78.960 > 30 118 Se 0.17193009621477 0.87500000000000 0.05723557759073 78.960 > 30 119 Se 0.17193009621477 0.37500000000000 0.55723557759073 78.960 > 30 120 Se 0.17193009621477 0.87500000000000 0.55723557759073 78.960 > 30 121 Se 0.67193009621477 0.37500000000000 0.19276442240927 78.960 > 31 122 Se 0.67193009621477 0.87500000000000 0.19276442240927 78.960 > 31 123 Se 0.67193009621477 0.37500000000000 0.69276442240927 78.960 > 31 124 Se 0.67193009621477 0.87500000000000 0.69276442240927 78.960 > 31 125 Se 0.82806990378523 0.12500000000000 0.44276442240927 78.960 > 32 126 Se 0.82806990378523 0.62500000000000 0.44276442240927 78.960 > 32 127 Se 0.82806990378523 0.12500000000000 0.94276442240927 78.960 > 32 128 Se 0.82806990378523 0.62500000000000 0.94276442240927 78.960 > 32 *129 Sn 0.66505764135400 0.12500000000000 0.38286782052002 118.710 > 33 130 Sn 0.66505764135400 0.62500000000000 0.38286782052002 118.710 > 33 131 Sn 0.66505764135400 0.12500000000000 0.88286782052002 118.710 > 33 132 Sn 0.66505764135400 0.62500000000000 0.88286782052002 118.710 > 33 133 Sn 0.33494235864600 0.37500000000000 0.11713217947998 118.710 > 34 134 Sn 0.33494235864600 0.87500000000000 0.11713217947998 118.710 > 34 135 Sn 0.33494235864600 0.37500000000000 0.61713217947998 118.710 > 34 136 Sn 0.33494235864600 0.87500000000000 0.61713217947998 118.710 > 34 137 Sn 0.16505764135400 0.12500000000000 0.36713217947998 118.710 > 35 138 Sn 0.16505764135400 0.62500000000000 0.36713217947998 118.710 > 35 139 Sn 0.16505764135400 0.12500000000000 0.86713217947998 118.710 > 35 140 Sn 0.16505764135400 0.62500000000000 0.86713217947998 118.710 > 35 141 Sn 0.83494235864600 0.37500000000000 0.13286782052002 118.710 > 36 142 Sn 0.83494235864600 0.87500000000000 0.13286782052002 118.710 > 36 143 Sn 0.83494235864600 0.37500000000000 0.63286782052002 118.710 > 36 144 Sn 0.83494235864600 0.87500000000000 0.63286782052002 118.710 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5602271 0.0000000 0.0000000 0.0000000 4.2895036 0.0000000 0.0000000 0.0000000 4.3050668 -------------------------- Born effective charges -------------------------- 1 K 1.4024371 0.2259465 -0.0725167 -0.1183343 1.1517560 0.3569512 -0.3165577 0.4339081 1.0846183 2 K 1.4024371 0.2259465 0.0725167 -0.1183343 1.1517560 -0.3569512 0.3165577 -0.4339081 1.0846183 3 K 1.4024371 -0.2259465 -0.0725167 0.1183343 1.1517560 -0.3569512 -0.3165577 -0.4339081 1.0846183 4 K 1.4024371 -0.2259465 0.0725167 0.1183343 1.1517560 0.3569512 0.3165577 0.4339081 1.0846183 5 K 1.3004468 0.0000000 -0.0342803 0.0000000 1.3335133 0.0000000 0.1879666 0.0000000 0.9282165 6 K 1.3004468 0.0000000 0.0342803 0.0000000 1.3335133 0.0000000 -0.1879666 0.0000000 0.9282165 7 K 1.3004468 0.0000000 -0.0342803 0.0000000 1.3335133 0.0000000 0.1879666 0.0000000 0.9282165 8 K 1.3004468 0.0000000 0.0342803 0.0000000 1.3335133 0.0000000 -0.1879666 0.0000000 0.9282165 9 K 0.9050257 0.2936424 0.1280987 0.1318124 1.1575837 0.1743560 0.0551880 0.0170885 1.3142787 10 K 0.9050257 0.2936424 -0.1280987 0.1318124 1.1575837 -0.1743560 -0.0551880 -0.0170885 1.3142787 11 K 0.9050257 -0.2936424 0.1280987 -0.1318124 1.1575837 -0.1743560 0.0551880 -0.0170885 1.3142787 12 K 0.9050257 -0.2936424 -0.1280987 -0.1318124 1.1575837 0.1743560 -0.0551880 0.0170885 1.3142787 13 K 0.9050257 0.2936424 0.1280987 0.1318124 1.1575837 0.1743560 0.0551880 0.0170885 1.3142787 14 K 0.9050257 0.2936424 -0.1280987 0.1318124 1.1575837 -0.1743560 -0.0551880 -0.0170885 1.3142787 15 K 0.9050257 -0.2936424 0.1280987 -0.1318124 1.1575837 -0.1743560 0.0551880 -0.0170885 1.3142787 16 K 0.9050257 -0.2936424 -0.1280987 -0.1318124 1.1575837 0.1743560 -0.0551880 0.0170885 1.3142787 17 Se -1.4317478 0.0000000 -0.4784855 0.0000000 -1.6484077 0.0000000 -0.1216586 0.0000000 -2.8567689 18 Se -1.4317478 0.0000000 0.4784855 0.0000000 -1.6484077 0.0000000 0.1216586 0.0000000 -2.8567689 19 Se -1.4317478 0.0000000 0.4784855 0.0000000 -1.6484077 0.0000000 0.1216586 0.0000000 -2.8567689 20 Se -1.4317478 0.0000000 -0.4784855 0.0000000 -1.6484077 0.0000000 -0.1216586 0.0000000 -2.8567689 21 Se -1.4665953 -0.2455800 0.0448884 -0.2623134 -2.1582359 -0.2226346 0.1547576 -0.2236906 -1.2807043 22 Se -1.4665953 -0.2455800 -0.0448884 -0.2623134 -2.1582359 0.2226346 -0.1547576 0.2236906 -1.2807043 23 Se -1.4665953 0.2455800 0.0448884 0.2623134 -2.1582359 0.2226346 0.1547576 0.2236906 -1.2807043 24 Se -1.4665953 0.2455800 -0.0448884 0.2623134 -2.1582359 -0.2226346 -0.1547576 -0.2236906 -1.2807043 25 Se -1.4665953 -0.2455800 0.0448884 -0.2623134 -2.1582359 -0.2226346 0.1547576 -0.2236906 -1.2807043 26 Se -1.4665953 -0.2455800 -0.0448884 -0.2623134 -2.1582359 0.2226346 -0.1547576 0.2236906 -1.2807043 27 Se -1.4665953 0.2455800 0.0448884 0.2623134 -2.1582359 0.2226346 0.1547576 0.2236906 -1.2807043 28 Se -1.4665953 0.2455800 -0.0448884 0.2623134 -2.1582359 -0.2226346 -0.1547576 -0.2236906 -1.2807043 29 Se -2.4372201 0.0000000 0.5159127 0.0000000 -1.5338440 0.0000000 0.1193384 0.0000000 -1.4973551 30 Se -2.4372201 0.0000000 -0.5159127 0.0000000 -1.5338440 0.0000000 -0.1193384 0.0000000 -1.4973551 31 Se -2.4372201 0.0000000 0.5159127 0.0000000 -1.5338440 0.0000000 0.1193384 0.0000000 -1.4973551 32 Se -2.4372201 0.0000000 -0.5159127 0.0000000 -1.5338440 0.0000000 -0.1193384 0.0000000 -1.4973551 33 Sn 2.2892231 0.0000000 0.1556347 0.0000000 2.6982868 0.0000000 0.0738068 0.0000000 2.2741405 34 Sn 2.2892231 0.0000000 0.1556347 0.0000000 2.6982868 0.0000000 0.0738068 0.0000000 2.2741405 35 Sn 2.2892231 0.0000000 -0.1556347 0.0000000 2.6982868 0.0000000 -0.0738068 0.0000000 2.2741405 36 Sn 2.2892231 0.0000000 -0.1556347 0.0000000 2.6982868 0.0000000 -0.0738068 0.0000000 2.2741405 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 200 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 246 eigenvectors found. (2) Block: 586 / 586 (2) 83 eigenvectors found. (2) Complementary block size: 13 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 246 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 8), data: (586, 14) @ (14, 8) |-- (86, 82), data: True |-- (250, 246), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 7), data: (586, 13) @ (13, 7) |-- (86, 83), data: True |-- (250, 246), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 14), data: (714, 28) @ (28, 14) |-- (214, 200), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 560 - Time: 1.044 Solver_block: 200 / 560 - Time: 0.982 Solver_block: 300 / 560 - Time: 0.977 Solver_block: 400 / 560 - Time: 0.969 Solver_block: 500 / 560 - Time: 0.981 Solver_block: 560 / 560 - Time: 0.627 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.704 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 200 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 246 eigenvectors found. (2) Block: 586 / 586 (2) 83 eigenvectors found. (2) Complementary block size: 13 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 246 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 8), data: (586, 14) @ (14, 8) |-- (86, 82), data: True |-- (250, 246), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 7), data: (586, 13) @ (13, 7) |-- (86, 83), data: True |-- (250, 246), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 14), data: (714, 28) @ (28, 14) |-- (214, 200), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:08:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:08:26]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.478823889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.312758929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.297721629999998 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 4 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 5 K 0.41860326332288 0.25000000000000 0.98698693930251 39.098 6 K 0.08139673667712 0.75000000000000 0.48698693930251 39.098 7 K 0.58139673667712 0.75000000000000 0.01301306069749 39.098 8 K 0.91860326332288 0.25000000000000 0.51301306069749 39.098 9 K 0.27341859384547 0.54866823267630 0.83847822944684 39.098 10 K 0.22658140615454 0.45133176732370 0.33847822944684 39.098 11 K 0.72658140615454 0.04866823267630 0.16152177055316 39.098 12 K 0.77341859384546 0.95133176732370 0.66152177055316 39.098 13 K 0.72658140615454 0.45133176732370 0.16152177055316 39.098 14 K 0.77341859384546 0.54866823267630 0.66152177055316 39.098 15 K 0.27341859384547 0.95133176732370 0.83847822944684 39.098 16 K 0.22658140615454 0.04866823267630 0.33847822944684 39.098 17 Se 0.82484534490813 0.75000000000000 0.95879839435568 78.960 18 Se 0.32484534490813 0.75000000000000 0.54120160564432 78.960 19 Se 0.67515465509187 0.25000000000000 0.45879839435568 78.960 20 Se 0.17515465509187 0.25000000000000 0.04120160564432 78.960 21 Se 0.08104958478186 0.04974906925454 0.64016103037866 78.960 22 Se 0.41895041521814 0.95025093074546 0.14016103037866 78.960 23 Se 0.91895041521814 0.54974906925454 0.35983896962134 78.960 24 Se 0.58104958478186 0.45025093074546 0.85983896962134 78.960 25 Se 0.91895041521814 0.95025093074546 0.35983896962134 78.960 26 Se 0.58104958478186 0.04974906925454 0.85983896962134 78.960 27 Se 0.08104958478186 0.45025093074546 0.64016103037866 78.960 28 Se 0.41895041521814 0.54974906925454 0.14016103037866 78.960 29 Se 0.32806990378523 0.25000000000000 0.61447115518146 78.960 30 Se 0.17193009621477 0.75000000000000 0.11447115518146 78.960 31 Se 0.67193009621477 0.75000000000000 0.38552884481854 78.960 32 Se 0.82806990378523 0.25000000000000 0.88552884481854 78.960 33 Sn 0.66505764135400 0.25000000000000 0.76573564104003 118.710 34 Sn 0.33494235864600 0.75000000000000 0.23426435895997 118.710 35 Sn 0.16505764135400 0.25000000000000 0.73426435895997 118.710 36 Sn 0.83494235864600 0.75000000000000 0.26573564104003 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.478823889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 20.625517859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.595443259999996 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 1 4 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 1 5 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 5 7 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 5 8 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 5 9 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 12 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 9 13 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 13 14 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 13 15 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 13 16 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 13 17 K 0.41860326332288 0.12500000000000 0.49349346965126 39.098 > 17 18 K 0.41860326332288 0.62500000000000 0.49349346965126 39.098 > 17 19 K 0.41860326332288 0.12500000000000 0.99349346965125 39.098 > 17 20 K 0.41860326332288 0.62500000000000 0.99349346965125 39.098 > 17 21 K 0.08139673667712 0.37500000000000 0.24349346965126 39.098 > 21 22 K 0.08139673667712 0.87500000000000 0.24349346965126 39.098 > 21 23 K 0.08139673667712 0.37500000000000 0.74349346965125 39.098 > 21 24 K 0.08139673667712 0.87500000000000 0.74349346965125 39.098 > 21 25 K 0.58139673667712 0.37500000000000 0.00650653034874 39.098 > 25 26 K 0.58139673667712 0.87500000000000 0.00650653034874 39.098 > 25 27 K 0.58139673667712 0.37500000000000 0.50650653034875 39.098 > 25 28 K 0.58139673667712 0.87500000000000 0.50650653034875 39.098 > 25 29 K 0.91860326332288 0.12500000000000 0.25650653034874 39.098 > 29 30 K 0.91860326332288 0.62500000000000 0.25650653034874 39.098 > 29 31 K 0.91860326332288 0.12500000000000 0.75650653034875 39.098 > 29 32 K 0.91860326332288 0.62500000000000 0.75650653034875 39.098 > 29 33 K 0.27341859384547 0.27433411633815 0.41923911472342 39.098 > 33 34 K 0.27341859384547 0.77433411633815 0.41923911472342 39.098 > 33 35 K 0.27341859384547 0.27433411633815 0.91923911472342 39.098 > 33 36 K 0.27341859384547 0.77433411633815 0.91923911472342 39.098 > 33 37 K 0.22658140615454 0.22566588366185 0.16923911472342 39.098 > 37 38 K 0.22658140615454 0.72566588366185 0.16923911472342 39.098 > 37 39 K 0.22658140615454 0.22566588366185 0.66923911472342 39.098 > 37 40 K 0.22658140615454 0.72566588366185 0.66923911472342 39.098 > 37 41 K 0.72658140615454 0.02433411633815 0.08076088527658 39.098 > 41 42 K 0.72658140615454 0.52433411633815 0.08076088527658 39.098 > 41 43 K 0.72658140615454 0.02433411633815 0.58076088527658 39.098 > 41 44 K 0.72658140615454 0.52433411633815 0.58076088527658 39.098 > 41 45 K 0.77341859384546 0.47566588366185 0.33076088527658 39.098 > 45 46 K 0.77341859384546 0.97566588366185 0.33076088527658 39.098 > 45 47 K 0.77341859384546 0.47566588366185 0.83076088527658 39.098 > 45 48 K 0.77341859384546 0.97566588366185 0.83076088527658 39.098 > 45 49 K 0.72658140615454 0.22566588366185 0.08076088527658 39.098 > 49 50 K 0.72658140615454 0.72566588366185 0.08076088527658 39.098 > 49 51 K 0.72658140615454 0.22566588366185 0.58076088527658 39.098 > 49 52 K 0.72658140615454 0.72566588366185 0.58076088527658 39.098 > 49 53 K 0.77341859384546 0.27433411633815 0.33076088527658 39.098 > 53 54 K 0.77341859384546 0.77433411633815 0.33076088527658 39.098 > 53 55 K 0.77341859384546 0.27433411633815 0.83076088527658 39.098 > 53 56 K 0.77341859384546 0.77433411633815 0.83076088527658 39.098 > 53 57 K 0.27341859384547 0.47566588366185 0.41923911472342 39.098 > 57 58 K 0.27341859384547 0.97566588366185 0.41923911472342 39.098 > 57 59 K 0.27341859384547 0.47566588366185 0.91923911472342 39.098 > 57 60 K 0.27341859384547 0.97566588366185 0.91923911472342 39.098 > 57 61 K 0.22658140615454 0.02433411633815 0.16923911472342 39.098 > 61 62 K 0.22658140615454 0.52433411633815 0.16923911472342 39.098 > 61 63 K 0.22658140615454 0.02433411633815 0.66923911472342 39.098 > 61 64 K 0.22658140615454 0.52433411633815 0.66923911472342 39.098 > 61 65 Se 0.82484534490813 0.37500000000000 0.47939919717784 78.960 > 65 66 Se 0.82484534490813 0.87500000000000 0.47939919717784 78.960 > 65 67 Se 0.82484534490813 0.37500000000000 0.97939919717784 78.960 > 65 68 Se 0.82484534490813 0.87500000000000 0.97939919717784 78.960 > 65 69 Se 0.32484534490813 0.37500000000000 0.27060080282216 78.960 > 69 70 Se 0.32484534490813 0.87500000000000 0.27060080282216 78.960 > 69 71 Se 0.32484534490813 0.37500000000000 0.77060080282216 78.960 > 69 72 Se 0.32484534490813 0.87500000000000 0.77060080282216 78.960 > 69 73 Se 0.67515465509187 0.12500000000000 0.22939919717784 78.960 > 73 74 Se 0.67515465509187 0.62500000000000 0.22939919717784 78.960 > 73 75 Se 0.67515465509187 0.12500000000000 0.72939919717784 78.960 > 73 76 Se 0.67515465509187 0.62500000000000 0.72939919717784 78.960 > 73 77 Se 0.17515465509187 0.12500000000000 0.02060080282216 78.960 > 77 78 Se 0.17515465509187 0.62500000000000 0.02060080282216 78.960 > 77 79 Se 0.17515465509187 0.12500000000000 0.52060080282216 78.960 > 77 80 Se 0.17515465509187 0.62500000000000 0.52060080282216 78.960 > 77 81 Se 0.08104958478186 0.02487453462727 0.32008051518933 78.960 > 81 82 Se 0.08104958478186 0.52487453462727 0.32008051518933 78.960 > 81 83 Se 0.08104958478186 0.02487453462727 0.82008051518933 78.960 > 81 84 Se 0.08104958478186 0.52487453462727 0.82008051518933 78.960 > 81 85 Se 0.41895041521814 0.47512546537273 0.07008051518933 78.960 > 85 86 Se 0.41895041521814 0.97512546537273 0.07008051518933 78.960 > 85 87 Se 0.41895041521814 0.47512546537273 0.57008051518933 78.960 > 85 88 Se 0.41895041521814 0.97512546537273 0.57008051518933 78.960 > 85 89 Se 0.91895041521814 0.27487453462727 0.17991948481067 78.960 > 89 90 Se 0.91895041521814 0.77487453462727 0.17991948481067 78.960 > 89 91 Se 0.91895041521814 0.27487453462727 0.67991948481067 78.960 > 89 92 Se 0.91895041521814 0.77487453462727 0.67991948481067 78.960 > 89 93 Se 0.58104958478186 0.22512546537273 0.42991948481067 78.960 > 93 94 Se 0.58104958478186 0.72512546537273 0.42991948481067 78.960 > 93 95 Se 0.58104958478186 0.22512546537273 0.92991948481067 78.960 > 93 96 Se 0.58104958478186 0.72512546537273 0.92991948481067 78.960 > 93 97 Se 0.91895041521814 0.47512546537273 0.17991948481067 78.960 > 97 98 Se 0.91895041521814 0.97512546537273 0.17991948481067 78.960 > 97 99 Se 0.91895041521814 0.47512546537273 0.67991948481067 78.960 > 97 100 Se 0.91895041521814 0.97512546537273 0.67991948481067 78.960 > 97 101 Se 0.58104958478186 0.02487453462727 0.42991948481067 78.960 > 101 102 Se 0.58104958478186 0.52487453462727 0.42991948481067 78.960 > 101 103 Se 0.58104958478186 0.02487453462727 0.92991948481067 78.960 > 101 104 Se 0.58104958478186 0.52487453462727 0.92991948481067 78.960 > 101 105 Se 0.08104958478186 0.22512546537273 0.32008051518933 78.960 > 105 106 Se 0.08104958478186 0.72512546537273 0.32008051518933 78.960 > 105 107 Se 0.08104958478186 0.22512546537273 0.82008051518933 78.960 > 105 108 Se 0.08104958478186 0.72512546537273 0.82008051518933 78.960 > 105 109 Se 0.41895041521814 0.27487453462727 0.07008051518933 78.960 > 109 110 Se 0.41895041521814 0.77487453462727 0.07008051518933 78.960 > 109 111 Se 0.41895041521814 0.27487453462727 0.57008051518933 78.960 > 109 112 Se 0.41895041521814 0.77487453462727 0.57008051518933 78.960 > 109 113 Se 0.32806990378523 0.12500000000000 0.30723557759073 78.960 > 113 114 Se 0.32806990378523 0.62500000000000 0.30723557759073 78.960 > 113 115 Se 0.32806990378523 0.12500000000000 0.80723557759073 78.960 > 113 116 Se 0.32806990378523 0.62500000000000 0.80723557759073 78.960 > 113 117 Se 0.17193009621477 0.37500000000000 0.05723557759073 78.960 > 117 118 Se 0.17193009621477 0.87500000000000 0.05723557759073 78.960 > 117 119 Se 0.17193009621477 0.37500000000000 0.55723557759073 78.960 > 117 120 Se 0.17193009621477 0.87500000000000 0.55723557759073 78.960 > 117 121 Se 0.67193009621477 0.37500000000000 0.19276442240927 78.960 > 121 122 Se 0.67193009621477 0.87500000000000 0.19276442240927 78.960 > 121 123 Se 0.67193009621477 0.37500000000000 0.69276442240927 78.960 > 121 124 Se 0.67193009621477 0.87500000000000 0.69276442240927 78.960 > 121 125 Se 0.82806990378523 0.12500000000000 0.44276442240927 78.960 > 125 126 Se 0.82806990378523 0.62500000000000 0.44276442240927 78.960 > 125 127 Se 0.82806990378523 0.12500000000000 0.94276442240927 78.960 > 125 128 Se 0.82806990378523 0.62500000000000 0.94276442240927 78.960 > 125 129 Sn 0.66505764135400 0.12500000000000 0.38286782052002 118.710 > 129 130 Sn 0.66505764135400 0.62500000000000 0.38286782052002 118.710 > 129 131 Sn 0.66505764135400 0.12500000000000 0.88286782052002 118.710 > 129 132 Sn 0.66505764135400 0.62500000000000 0.88286782052002 118.710 > 129 133 Sn 0.33494235864600 0.37500000000000 0.11713217947998 118.710 > 133 134 Sn 0.33494235864600 0.87500000000000 0.11713217947998 118.710 > 133 135 Sn 0.33494235864600 0.37500000000000 0.61713217947998 118.710 > 133 136 Sn 0.33494235864600 0.87500000000000 0.61713217947998 118.710 > 133 137 Sn 0.16505764135400 0.12500000000000 0.36713217947998 118.710 > 137 138 Sn 0.16505764135400 0.62500000000000 0.36713217947998 118.710 > 137 139 Sn 0.16505764135400 0.12500000000000 0.86713217947998 118.710 > 137 140 Sn 0.16505764135400 0.62500000000000 0.86713217947998 118.710 > 137 141 Sn 0.83494235864600 0.37500000000000 0.13286782052002 118.710 > 141 142 Sn 0.83494235864600 0.87500000000000 0.13286782052002 118.710 > 141 143 Sn 0.83494235864600 0.37500000000000 0.63286782052002 118.710 > 141 144 Sn 0.83494235864600 0.87500000000000 0.63286782052002 118.710 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5602271 0.0000000 0.0000000 0.0000000 4.2895036 0.0000000 0.0000000 0.0000000 4.3050668 -------------------------- Born effective charges -------------------------- 1 K 1.4024371 0.2259465 -0.0725167 -0.1183343 1.1517560 0.3569512 -0.3165577 0.4339081 1.0846183 2 K 1.4024371 0.2259465 0.0725167 -0.1183343 1.1517560 -0.3569512 0.3165577 -0.4339081 1.0846183 3 K 1.4024371 -0.2259465 -0.0725167 0.1183343 1.1517560 -0.3569512 -0.3165577 -0.4339081 1.0846183 4 K 1.4024371 -0.2259465 0.0725167 0.1183343 1.1517560 0.3569512 0.3165577 0.4339081 1.0846183 5 K 1.3004468 0.0000000 -0.0342803 0.0000000 1.3335133 0.0000000 0.1879666 0.0000000 0.9282165 6 K 1.3004468 0.0000000 0.0342803 0.0000000 1.3335133 0.0000000 -0.1879666 0.0000000 0.9282165 7 K 1.3004468 0.0000000 -0.0342803 0.0000000 1.3335133 0.0000000 0.1879666 0.0000000 0.9282165 8 K 1.3004468 0.0000000 0.0342803 0.0000000 1.3335133 0.0000000 -0.1879666 0.0000000 0.9282165 9 K 0.9050257 0.2936424 0.1280987 0.1318124 1.1575837 0.1743560 0.0551880 0.0170885 1.3142787 10 K 0.9050257 0.2936424 -0.1280987 0.1318124 1.1575837 -0.1743560 -0.0551880 -0.0170885 1.3142787 11 K 0.9050257 -0.2936424 0.1280987 -0.1318124 1.1575837 -0.1743560 0.0551880 -0.0170885 1.3142787 12 K 0.9050257 -0.2936424 -0.1280987 -0.1318124 1.1575837 0.1743560 -0.0551880 0.0170885 1.3142787 13 K 0.9050257 0.2936424 0.1280987 0.1318124 1.1575837 0.1743560 0.0551880 0.0170885 1.3142787 14 K 0.9050257 0.2936424 -0.1280987 0.1318124 1.1575837 -0.1743560 -0.0551880 -0.0170885 1.3142787 15 K 0.9050257 -0.2936424 0.1280987 -0.1318124 1.1575837 -0.1743560 0.0551880 -0.0170885 1.3142787 16 K 0.9050257 -0.2936424 -0.1280987 -0.1318124 1.1575837 0.1743560 -0.0551880 0.0170885 1.3142787 17 Se -1.4317478 0.0000000 -0.4784855 0.0000000 -1.6484077 0.0000000 -0.1216586 0.0000000 -2.8567689 18 Se -1.4317478 0.0000000 0.4784855 0.0000000 -1.6484077 0.0000000 0.1216586 0.0000000 -2.8567689 19 Se -1.4317478 0.0000000 0.4784855 0.0000000 -1.6484077 0.0000000 0.1216586 0.0000000 -2.8567689 20 Se -1.4317478 0.0000000 -0.4784855 0.0000000 -1.6484077 0.0000000 -0.1216586 0.0000000 -2.8567689 21 Se -1.4665953 -0.2455800 0.0448884 -0.2623134 -2.1582359 -0.2226346 0.1547576 -0.2236906 -1.2807043 22 Se -1.4665953 -0.2455800 -0.0448884 -0.2623134 -2.1582359 0.2226346 -0.1547576 0.2236906 -1.2807043 23 Se -1.4665953 0.2455800 0.0448884 0.2623134 -2.1582359 0.2226346 0.1547576 0.2236906 -1.2807043 24 Se -1.4665953 0.2455800 -0.0448884 0.2623134 -2.1582359 -0.2226346 -0.1547576 -0.2236906 -1.2807043 25 Se -1.4665953 -0.2455800 0.0448884 -0.2623134 -2.1582359 -0.2226346 0.1547576 -0.2236906 -1.2807043 26 Se -1.4665953 -0.2455800 -0.0448884 -0.2623134 -2.1582359 0.2226346 -0.1547576 0.2236906 -1.2807043 27 Se -1.4665953 0.2455800 0.0448884 0.2623134 -2.1582359 0.2226346 0.1547576 0.2236906 -1.2807043 28 Se -1.4665953 0.2455800 -0.0448884 0.2623134 -2.1582359 -0.2226346 -0.1547576 -0.2236906 -1.2807043 29 Se -2.4372201 0.0000000 0.5159127 0.0000000 -1.5338440 0.0000000 0.1193384 0.0000000 -1.4973551 30 Se -2.4372201 0.0000000 -0.5159127 0.0000000 -1.5338440 0.0000000 -0.1193384 0.0000000 -1.4973551 31 Se -2.4372201 0.0000000 0.5159127 0.0000000 -1.5338440 0.0000000 0.1193384 0.0000000 -1.4973551 32 Se -2.4372201 0.0000000 -0.5159127 0.0000000 -1.5338440 0.0000000 -0.1193384 0.0000000 -1.4973551 33 Sn 2.2892231 0.0000000 0.1556347 0.0000000 2.6982868 0.0000000 0.0738068 0.0000000 2.2741405 34 Sn 2.2892231 0.0000000 0.1556347 0.0000000 2.6982868 0.0000000 0.0738068 0.0000000 2.2741405 35 Sn 2.2892231 0.0000000 -0.1556347 0.0000000 2.6982868 0.0000000 -0.0738068 0.0000000 2.2741405 36 Sn 2.2892231 0.0000000 -0.1556347 0.0000000 2.6982868 0.0000000 -0.0738068 0.0000000 2.2741405 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zxz) -0.00000001 (zxz) -0.00000001 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:09:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:09:09]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.478823889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.312758929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.297721629999998 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 4 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 5 K 0.41860326332288 0.25000000000000 0.98698693930251 39.098 6 K 0.08139673667712 0.75000000000000 0.48698693930251 39.098 7 K 0.58139673667712 0.75000000000000 0.01301306069749 39.098 8 K 0.91860326332288 0.25000000000000 0.51301306069749 39.098 9 K 0.27341859384547 0.54866823267630 0.83847822944684 39.098 10 K 0.22658140615454 0.45133176732370 0.33847822944684 39.098 11 K 0.72658140615454 0.04866823267630 0.16152177055316 39.098 12 K 0.77341859384546 0.95133176732370 0.66152177055316 39.098 13 K 0.72658140615454 0.45133176732370 0.16152177055316 39.098 14 K 0.77341859384546 0.54866823267630 0.66152177055316 39.098 15 K 0.27341859384547 0.95133176732370 0.83847822944684 39.098 16 K 0.22658140615454 0.04866823267630 0.33847822944684 39.098 17 Se 0.82484534490813 0.75000000000000 0.95879839435568 78.960 18 Se 0.32484534490813 0.75000000000000 0.54120160564432 78.960 19 Se 0.67515465509187 0.25000000000000 0.45879839435568 78.960 20 Se 0.17515465509187 0.25000000000000 0.04120160564432 78.960 21 Se 0.08104958478186 0.04974906925454 0.64016103037866 78.960 22 Se 0.41895041521814 0.95025093074546 0.14016103037866 78.960 23 Se 0.91895041521814 0.54974906925454 0.35983896962134 78.960 24 Se 0.58104958478186 0.45025093074546 0.85983896962134 78.960 25 Se 0.91895041521814 0.95025093074546 0.35983896962134 78.960 26 Se 0.58104958478186 0.04974906925454 0.85983896962134 78.960 27 Se 0.08104958478186 0.45025093074546 0.64016103037866 78.960 28 Se 0.41895041521814 0.54974906925454 0.14016103037866 78.960 29 Se 0.32806990378523 0.25000000000000 0.61447115518146 78.960 30 Se 0.17193009621477 0.75000000000000 0.11447115518146 78.960 31 Se 0.67193009621477 0.75000000000000 0.38552884481854 78.960 32 Se 0.82806990378523 0.25000000000000 0.88552884481854 78.960 33 Sn 0.66505764135400 0.25000000000000 0.76573564104003 118.710 34 Sn 0.33494235864600 0.75000000000000 0.23426435895997 118.710 35 Sn 0.16505764135400 0.25000000000000 0.73426435895997 118.710 36 Sn 0.83494235864600 0.75000000000000 0.26573564104003 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.478823889999997 0.000000000000000 0.000000000000000 b 0.000000000000000 20.625517859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.595443259999996 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 1 4 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 1 5 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 5 7 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 5 8 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 5 9 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 12 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 9 13 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 13 14 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 13 15 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 13 16 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 13 17 K 0.41860326332288 0.12500000000000 0.49349346965126 39.098 > 17 18 K 0.41860326332288 0.62500000000000 0.49349346965126 39.098 > 17 19 K 0.41860326332288 0.12500000000000 0.99349346965125 39.098 > 17 20 K 0.41860326332288 0.62500000000000 0.99349346965125 39.098 > 17 21 K 0.08139673667712 0.37500000000000 0.24349346965126 39.098 > 21 22 K 0.08139673667712 0.87500000000000 0.24349346965126 39.098 > 21 23 K 0.08139673667712 0.37500000000000 0.74349346965125 39.098 > 21 24 K 0.08139673667712 0.87500000000000 0.74349346965125 39.098 > 21 25 K 0.58139673667712 0.37500000000000 0.00650653034874 39.098 > 25 26 K 0.58139673667712 0.87500000000000 0.00650653034874 39.098 > 25 27 K 0.58139673667712 0.37500000000000 0.50650653034875 39.098 > 25 28 K 0.58139673667712 0.87500000000000 0.50650653034875 39.098 > 25 29 K 0.91860326332288 0.12500000000000 0.25650653034874 39.098 > 29 30 K 0.91860326332288 0.62500000000000 0.25650653034874 39.098 > 29 31 K 0.91860326332288 0.12500000000000 0.75650653034875 39.098 > 29 32 K 0.91860326332288 0.62500000000000 0.75650653034875 39.098 > 29 33 K 0.27341859384547 0.27433411633815 0.41923911472342 39.098 > 33 34 K 0.27341859384547 0.77433411633815 0.41923911472342 39.098 > 33 35 K 0.27341859384547 0.27433411633815 0.91923911472342 39.098 > 33 36 K 0.27341859384547 0.77433411633815 0.91923911472342 39.098 > 33 37 K 0.22658140615454 0.22566588366185 0.16923911472342 39.098 > 37 38 K 0.22658140615454 0.72566588366185 0.16923911472342 39.098 > 37 39 K 0.22658140615454 0.22566588366185 0.66923911472342 39.098 > 37 40 K 0.22658140615454 0.72566588366185 0.66923911472342 39.098 > 37 41 K 0.72658140615454 0.02433411633815 0.08076088527658 39.098 > 41 42 K 0.72658140615454 0.52433411633815 0.08076088527658 39.098 > 41 43 K 0.72658140615454 0.02433411633815 0.58076088527658 39.098 > 41 44 K 0.72658140615454 0.52433411633815 0.58076088527658 39.098 > 41 45 K 0.77341859384546 0.47566588366185 0.33076088527658 39.098 > 45 46 K 0.77341859384546 0.97566588366185 0.33076088527658 39.098 > 45 47 K 0.77341859384546 0.47566588366185 0.83076088527658 39.098 > 45 48 K 0.77341859384546 0.97566588366185 0.83076088527658 39.098 > 45 49 K 0.72658140615454 0.22566588366185 0.08076088527658 39.098 > 49 50 K 0.72658140615454 0.72566588366185 0.08076088527658 39.098 > 49 51 K 0.72658140615454 0.22566588366185 0.58076088527658 39.098 > 49 52 K 0.72658140615454 0.72566588366185 0.58076088527658 39.098 > 49 53 K 0.77341859384546 0.27433411633815 0.33076088527658 39.098 > 53 54 K 0.77341859384546 0.77433411633815 0.33076088527658 39.098 > 53 55 K 0.77341859384546 0.27433411633815 0.83076088527658 39.098 > 53 56 K 0.77341859384546 0.77433411633815 0.83076088527658 39.098 > 53 57 K 0.27341859384547 0.47566588366185 0.41923911472342 39.098 > 57 58 K 0.27341859384547 0.97566588366185 0.41923911472342 39.098 > 57 59 K 0.27341859384547 0.47566588366185 0.91923911472342 39.098 > 57 60 K 0.27341859384547 0.97566588366185 0.91923911472342 39.098 > 57 61 K 0.22658140615454 0.02433411633815 0.16923911472342 39.098 > 61 62 K 0.22658140615454 0.52433411633815 0.16923911472342 39.098 > 61 63 K 0.22658140615454 0.02433411633815 0.66923911472342 39.098 > 61 64 K 0.22658140615454 0.52433411633815 0.66923911472342 39.098 > 61 65 Se 0.82484534490813 0.37500000000000 0.47939919717784 78.960 > 65 66 Se 0.82484534490813 0.87500000000000 0.47939919717784 78.960 > 65 67 Se 0.82484534490813 0.37500000000000 0.97939919717784 78.960 > 65 68 Se 0.82484534490813 0.87500000000000 0.97939919717784 78.960 > 65 69 Se 0.32484534490813 0.37500000000000 0.27060080282216 78.960 > 69 70 Se 0.32484534490813 0.87500000000000 0.27060080282216 78.960 > 69 71 Se 0.32484534490813 0.37500000000000 0.77060080282216 78.960 > 69 72 Se 0.32484534490813 0.87500000000000 0.77060080282216 78.960 > 69 73 Se 0.67515465509187 0.12500000000000 0.22939919717784 78.960 > 73 74 Se 0.67515465509187 0.62500000000000 0.22939919717784 78.960 > 73 75 Se 0.67515465509187 0.12500000000000 0.72939919717784 78.960 > 73 76 Se 0.67515465509187 0.62500000000000 0.72939919717784 78.960 > 73 77 Se 0.17515465509187 0.12500000000000 0.02060080282216 78.960 > 77 78 Se 0.17515465509187 0.62500000000000 0.02060080282216 78.960 > 77 79 Se 0.17515465509187 0.12500000000000 0.52060080282216 78.960 > 77 80 Se 0.17515465509187 0.62500000000000 0.52060080282216 78.960 > 77 81 Se 0.08104958478186 0.02487453462727 0.32008051518933 78.960 > 81 82 Se 0.08104958478186 0.52487453462727 0.32008051518933 78.960 > 81 83 Se 0.08104958478186 0.02487453462727 0.82008051518933 78.960 > 81 84 Se 0.08104958478186 0.52487453462727 0.82008051518933 78.960 > 81 85 Se 0.41895041521814 0.47512546537273 0.07008051518933 78.960 > 85 86 Se 0.41895041521814 0.97512546537273 0.07008051518933 78.960 > 85 87 Se 0.41895041521814 0.47512546537273 0.57008051518933 78.960 > 85 88 Se 0.41895041521814 0.97512546537273 0.57008051518933 78.960 > 85 89 Se 0.91895041521814 0.27487453462727 0.17991948481067 78.960 > 89 90 Se 0.91895041521814 0.77487453462727 0.17991948481067 78.960 > 89 91 Se 0.91895041521814 0.27487453462727 0.67991948481067 78.960 > 89 92 Se 0.91895041521814 0.77487453462727 0.67991948481067 78.960 > 89 93 Se 0.58104958478186 0.22512546537273 0.42991948481067 78.960 > 93 94 Se 0.58104958478186 0.72512546537273 0.42991948481067 78.960 > 93 95 Se 0.58104958478186 0.22512546537273 0.92991948481067 78.960 > 93 96 Se 0.58104958478186 0.72512546537273 0.92991948481067 78.960 > 93 97 Se 0.91895041521814 0.47512546537273 0.17991948481067 78.960 > 97 98 Se 0.91895041521814 0.97512546537273 0.17991948481067 78.960 > 97 99 Se 0.91895041521814 0.47512546537273 0.67991948481067 78.960 > 97 100 Se 0.91895041521814 0.97512546537273 0.67991948481067 78.960 > 97 101 Se 0.58104958478186 0.02487453462727 0.42991948481067 78.960 > 101 102 Se 0.58104958478186 0.52487453462727 0.42991948481067 78.960 > 101 103 Se 0.58104958478186 0.02487453462727 0.92991948481067 78.960 > 101 104 Se 0.58104958478186 0.52487453462727 0.92991948481067 78.960 > 101 105 Se 0.08104958478186 0.22512546537273 0.32008051518933 78.960 > 105 106 Se 0.08104958478186 0.72512546537273 0.32008051518933 78.960 > 105 107 Se 0.08104958478186 0.22512546537273 0.82008051518933 78.960 > 105 108 Se 0.08104958478186 0.72512546537273 0.82008051518933 78.960 > 105 109 Se 0.41895041521814 0.27487453462727 0.07008051518933 78.960 > 109 110 Se 0.41895041521814 0.77487453462727 0.07008051518933 78.960 > 109 111 Se 0.41895041521814 0.27487453462727 0.57008051518933 78.960 > 109 112 Se 0.41895041521814 0.77487453462727 0.57008051518933 78.960 > 109 113 Se 0.32806990378523 0.12500000000000 0.30723557759073 78.960 > 113 114 Se 0.32806990378523 0.62500000000000 0.30723557759073 78.960 > 113 115 Se 0.32806990378523 0.12500000000000 0.80723557759073 78.960 > 113 116 Se 0.32806990378523 0.62500000000000 0.80723557759073 78.960 > 113 117 Se 0.17193009621477 0.37500000000000 0.05723557759073 78.960 > 117 118 Se 0.17193009621477 0.87500000000000 0.05723557759073 78.960 > 117 119 Se 0.17193009621477 0.37500000000000 0.55723557759073 78.960 > 117 120 Se 0.17193009621477 0.87500000000000 0.55723557759073 78.960 > 117 121 Se 0.67193009621477 0.37500000000000 0.19276442240927 78.960 > 121 122 Se 0.67193009621477 0.87500000000000 0.19276442240927 78.960 > 121 123 Se 0.67193009621477 0.37500000000000 0.69276442240927 78.960 > 121 124 Se 0.67193009621477 0.87500000000000 0.69276442240927 78.960 > 121 125 Se 0.82806990378523 0.12500000000000 0.44276442240927 78.960 > 125 126 Se 0.82806990378523 0.62500000000000 0.44276442240927 78.960 > 125 127 Se 0.82806990378523 0.12500000000000 0.94276442240927 78.960 > 125 128 Se 0.82806990378523 0.62500000000000 0.94276442240927 78.960 > 125 129 Sn 0.66505764135400 0.12500000000000 0.38286782052002 118.710 > 129 130 Sn 0.66505764135400 0.62500000000000 0.38286782052002 118.710 > 129 131 Sn 0.66505764135400 0.12500000000000 0.88286782052002 118.710 > 129 132 Sn 0.66505764135400 0.62500000000000 0.88286782052002 118.710 > 129 133 Sn 0.33494235864600 0.37500000000000 0.11713217947998 118.710 > 133 134 Sn 0.33494235864600 0.87500000000000 0.11713217947998 118.710 > 133 135 Sn 0.33494235864600 0.37500000000000 0.61713217947998 118.710 > 133 136 Sn 0.33494235864600 0.87500000000000 0.61713217947998 118.710 > 133 137 Sn 0.16505764135400 0.12500000000000 0.36713217947998 118.710 > 137 138 Sn 0.16505764135400 0.62500000000000 0.36713217947998 118.710 > 137 139 Sn 0.16505764135400 0.12500000000000 0.86713217947998 118.710 > 137 140 Sn 0.16505764135400 0.62500000000000 0.86713217947998 118.710 > 137 141 Sn 0.83494235864600 0.37500000000000 0.13286782052002 118.710 > 141 142 Sn 0.83494235864600 0.87500000000000 0.13286782052002 118.710 > 141 143 Sn 0.83494235864600 0.37500000000000 0.63286782052002 118.710 > 141 144 Sn 0.83494235864600 0.87500000000000 0.63286782052002 118.710 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5602271 0.0000000 0.0000000 0.0000000 4.2895036 0.0000000 0.0000000 0.0000000 4.3050668 -------------------------- Born effective charges -------------------------- 1 K 1.4024371 0.2259465 -0.0725167 -0.1183343 1.1517560 0.3569512 -0.3165577 0.4339081 1.0846183 2 K 1.4024371 0.2259465 0.0725167 -0.1183343 1.1517560 -0.3569512 0.3165577 -0.4339081 1.0846183 3 K 1.4024371 -0.2259465 -0.0725167 0.1183343 1.1517560 -0.3569512 -0.3165577 -0.4339081 1.0846183 4 K 1.4024371 -0.2259465 0.0725167 0.1183343 1.1517560 0.3569512 0.3165577 0.4339081 1.0846183 5 K 1.3004468 0.0000000 -0.0342803 0.0000000 1.3335133 0.0000000 0.1879666 0.0000000 0.9282165 6 K 1.3004468 0.0000000 0.0342803 0.0000000 1.3335133 0.0000000 -0.1879666 0.0000000 0.9282165 7 K 1.3004468 0.0000000 -0.0342803 0.0000000 1.3335133 0.0000000 0.1879666 0.0000000 0.9282165 8 K 1.3004468 0.0000000 0.0342803 0.0000000 1.3335133 0.0000000 -0.1879666 0.0000000 0.9282165 9 K 0.9050257 0.2936424 0.1280987 0.1318124 1.1575837 0.1743560 0.0551880 0.0170885 1.3142787 10 K 0.9050257 0.2936424 -0.1280987 0.1318124 1.1575837 -0.1743560 -0.0551880 -0.0170885 1.3142787 11 K 0.9050257 -0.2936424 0.1280987 -0.1318124 1.1575837 -0.1743560 0.0551880 -0.0170885 1.3142787 12 K 0.9050257 -0.2936424 -0.1280987 -0.1318124 1.1575837 0.1743560 -0.0551880 0.0170885 1.3142787 13 K 0.9050257 0.2936424 0.1280987 0.1318124 1.1575837 0.1743560 0.0551880 0.0170885 1.3142787 14 K 0.9050257 0.2936424 -0.1280987 0.1318124 1.1575837 -0.1743560 -0.0551880 -0.0170885 1.3142787 15 K 0.9050257 -0.2936424 0.1280987 -0.1318124 1.1575837 -0.1743560 0.0551880 -0.0170885 1.3142787 16 K 0.9050257 -0.2936424 -0.1280987 -0.1318124 1.1575837 0.1743560 -0.0551880 0.0170885 1.3142787 17 Se -1.4317478 0.0000000 -0.4784855 0.0000000 -1.6484077 0.0000000 -0.1216586 0.0000000 -2.8567689 18 Se -1.4317478 0.0000000 0.4784855 0.0000000 -1.6484077 0.0000000 0.1216586 0.0000000 -2.8567689 19 Se -1.4317478 0.0000000 0.4784855 0.0000000 -1.6484077 0.0000000 0.1216586 0.0000000 -2.8567689 20 Se -1.4317478 0.0000000 -0.4784855 0.0000000 -1.6484077 0.0000000 -0.1216586 0.0000000 -2.8567689 21 Se -1.4665953 -0.2455800 0.0448884 -0.2623134 -2.1582359 -0.2226346 0.1547576 -0.2236906 -1.2807043 22 Se -1.4665953 -0.2455800 -0.0448884 -0.2623134 -2.1582359 0.2226346 -0.1547576 0.2236906 -1.2807043 23 Se -1.4665953 0.2455800 0.0448884 0.2623134 -2.1582359 0.2226346 0.1547576 0.2236906 -1.2807043 24 Se -1.4665953 0.2455800 -0.0448884 0.2623134 -2.1582359 -0.2226346 -0.1547576 -0.2236906 -1.2807043 25 Se -1.4665953 -0.2455800 0.0448884 -0.2623134 -2.1582359 -0.2226346 0.1547576 -0.2236906 -1.2807043 26 Se -1.4665953 -0.2455800 -0.0448884 -0.2623134 -2.1582359 0.2226346 -0.1547576 0.2236906 -1.2807043 27 Se -1.4665953 0.2455800 0.0448884 0.2623134 -2.1582359 0.2226346 0.1547576 0.2236906 -1.2807043 28 Se -1.4665953 0.2455800 -0.0448884 0.2623134 -2.1582359 -0.2226346 -0.1547576 -0.2236906 -1.2807043 29 Se -2.4372201 0.0000000 0.5159127 0.0000000 -1.5338440 0.0000000 0.1193384 0.0000000 -1.4973551 30 Se -2.4372201 0.0000000 -0.5159127 0.0000000 -1.5338440 0.0000000 -0.1193384 0.0000000 -1.4973551 31 Se -2.4372201 0.0000000 0.5159127 0.0000000 -1.5338440 0.0000000 0.1193384 0.0000000 -1.4973551 32 Se -2.4372201 0.0000000 -0.5159127 0.0000000 -1.5338440 0.0000000 -0.1193384 0.0000000 -1.4973551 33 Sn 2.2892231 0.0000000 0.1556347 0.0000000 2.6982868 0.0000000 0.0738068 0.0000000 2.2741405 34 Sn 2.2892231 0.0000000 0.1556347 0.0000000 2.6982868 0.0000000 0.0738068 0.0000000 2.2741405 35 Sn 2.2892231 0.0000000 -0.1556347 0.0000000 2.6982868 0.0000000 -0.0738068 0.0000000 2.2741405 36 Sn 2.2892231 0.0000000 -0.1556347 0.0000000 2.6982868 0.0000000 -0.0738068 0.0000000 2.2741405 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zxz) -0.00000001 (zxz) -0.00000001 (zzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 5 6 ] 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: 0.39, Number of G-points: 307, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.837 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 5.728 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 5.774 ( 0.000 0.000 0.000) 0.000 6.541 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 6.906 ( 0.000 0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 7.051 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.154 ( 0.000 0.000 0.000) 0.000 7.194 ( 0.000 0.000 0.000) 0.000 7.363 ( 0.000 0.000 0.000) 0.000 7.394 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 14.491 0.000 0.000) 14.491 0.400 ( 16.800 0.000 0.000) 16.800 0.530 ( 20.672 0.000 0.000) 20.672 0.653 ( -10.936 0.000 0.000) 10.936 0.772 ( -13.835 0.000 0.000) 13.835 0.946 ( -13.474 0.000 0.000) 13.474 1.001 ( 1.666 0.000 0.000) 1.666 1.019 ( 1.970 0.000 0.000) 1.970 1.117 ( 0.898 0.000 0.000) 0.898 1.159 ( -1.485 0.000 0.000) 1.485 1.223 ( 4.556 0.000 0.000) 4.556 1.260 ( 2.230 0.000 0.000) 2.230 1.309 ( -1.385 0.000 0.000) 1.385 1.332 ( -4.042 0.000 0.000) 4.042 1.416 ( 2.168 0.000 0.000) 2.168 1.457 ( 0.621 0.000 0.000) 0.621 1.462 ( 0.328 0.000 0.000) 0.328 1.462 ( 0.961 0.000 0.000) 0.961 1.560 ( 2.050 0.000 0.000) 2.050 1.589 ( 0.728 0.000 0.000) 0.728 1.632 ( -2.739 0.000 0.000) 2.739 1.639 ( 4.341 0.000 0.000) 4.341 1.663 ( -2.969 0.000 0.000) 2.969 1.723 ( 3.427 0.000 0.000) 3.427 1.745 ( 2.081 0.000 0.000) 2.081 1.750 ( -3.874 0.000 0.000) 3.874 1.776 ( -0.874 0.000 0.000) 0.874 1.819 ( -3.259 0.000 0.000) 3.259 1.911 ( 0.884 0.000 0.000) 0.884 1.922 ( -0.150 0.000 0.000) 0.150 1.926 ( -0.838 0.000 0.000) 0.838 1.950 ( -3.042 0.000 0.000) 3.042 2.092 ( 3.160 0.000 0.000) 3.160 2.095 ( 1.148 0.000 0.000) 1.148 2.106 ( 0.083 0.000 0.000) 0.083 2.112 ( 0.173 0.000 0.000) 0.173 2.141 ( -2.680 0.000 0.000) 2.680 2.162 ( -3.076 0.000 0.000) 3.076 2.206 ( 5.798 0.000 0.000) 5.798 2.278 ( -0.407 0.000 0.000) 0.407 2.287 ( -0.502 0.000 0.000) 0.502 2.329 ( -3.651 0.000 0.000) 3.651 2.488 ( 0.691 0.000 0.000) 0.691 2.499 ( 1.898 0.000 0.000) 1.898 2.611 ( -0.291 0.000 0.000) 0.291 2.623 ( 1.402 0.000 0.000) 1.402 2.646 ( -1.175 0.000 0.000) 1.175 2.656 ( 3.958 0.000 0.000) 3.958 2.689 ( -3.640 0.000 0.000) 3.640 2.752 ( -3.298 0.000 0.000) 3.298 2.791 ( 0.704 0.000 0.000) 0.704 2.805 ( -0.578 0.000 0.000) 0.578 2.861 ( 1.207 0.000 0.000) 1.207 2.868 ( 1.636 0.000 0.000) 1.636 2.875 ( 0.876 0.000 0.000) 0.876 2.914 ( -2.376 0.000 0.000) 2.376 2.983 ( 1.659 0.000 0.000) 1.659 3.011 ( -0.795 0.000 0.000) 0.795 3.052 ( -0.499 0.000 0.000) 0.499 3.056 ( -0.690 0.000 0.000) 0.690 3.158 ( 3.194 0.000 0.000) 3.194 3.160 ( 1.774 0.000 0.000) 1.774 3.174 ( -0.015 0.000 0.000) 0.015 3.229 ( 0.132 0.000 0.000) 0.132 3.232 ( 0.099 0.000 0.000) 0.099 3.244 ( -3.280 0.000 0.000) 3.280 3.289 ( -0.624 0.000 0.000) 0.624 3.321 ( -3.523 0.000 0.000) 3.523 3.404 ( 1.070 0.000 0.000) 1.070 3.407 ( 1.993 0.000 0.000) 1.993 3.525 ( 3.489 0.000 0.000) 3.489 3.551 ( -0.769 0.000 0.000) 0.769 3.552 ( 3.177 0.000 0.000) 3.177 3.567 ( 3.835 0.000 0.000) 3.835 3.603 ( -1.901 0.000 0.000) 1.901 3.652 ( -5.128 0.000 0.000) 5.128 3.656 ( -1.431 0.000 0.000) 1.431 3.727 ( -5.236 0.000 0.000) 5.236 3.771 ( 5.544 0.000 0.000) 5.544 3.881 ( -3.508 0.000 0.000) 3.508 3.904 ( 3.796 0.000 0.000) 3.796 3.971 ( 1.092 0.000 0.000) 1.092 3.974 ( 1.134 0.000 0.000) 1.134 4.007 ( -4.615 0.000 0.000) 4.615 4.206 ( 3.339 0.000 0.000) 3.339 4.260 ( -1.300 0.000 0.000) 1.300 4.373 ( 0.145 0.000 0.000) 0.145 4.376 ( -0.113 0.000 0.000) 0.113 4.417 ( 0.983 0.000 0.000) 0.983 4.443 ( -1.100 0.000 0.000) 1.100 4.611 ( -0.165 0.000 0.000) 0.165 4.613 ( -0.337 0.000 0.000) 0.337 5.723 ( -0.045 0.000 0.000) 0.045 5.727 ( -0.295 0.000 0.000) 0.295 5.786 ( 0.721 0.000 0.000) 0.721 5.796 ( -0.100 0.000 0.000) 0.100 6.565 ( 1.888 0.000 0.000) 1.888 6.612 ( -1.823 0.000 0.000) 1.823 6.758 ( -0.012 0.000 0.000) 0.012 6.759 ( -0.043 0.000 0.000) 0.043 6.911 ( 0.377 0.000 0.000) 0.377 6.920 ( -0.291 0.000 0.000) 0.291 7.134 ( 0.497 0.000 0.000) 0.497 7.147 ( -0.552 0.000 0.000) 0.552 7.203 ( 0.773 0.000 0.000) 0.773 7.224 ( -0.881 0.000 0.000) 0.881 7.371 ( 0.599 0.000 0.000) 0.599 7.386 ( -0.607 0.000 0.000) 0.607 ======================= Grid point 3 (3/24) ======================= q-point: ( 0.00 0.20 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 0.000 16.127 0.000) 16.127 0.332 ( 0.000 17.258 0.000) 17.258 0.565 ( 0.000 28.151 0.000) 28.151 0.909 ( 0.000 5.644 0.000) 5.644 0.924 ( 0.000 0.497 0.000) 0.497 0.951 ( 0.000 0.034 0.000) 0.034 0.963 ( 0.000 -2.692 0.000) 2.692 1.031 ( 0.000 -1.558 0.000) 1.558 1.098 ( 0.000 -0.240 0.000) 0.240 1.131 ( 0.000 -3.994 0.000) 3.994 1.182 ( 0.000 3.649 0.000) 3.649 1.210 ( 0.000 3.324 0.000) 3.324 1.291 ( 0.000 -6.586 0.000) 6.586 1.351 ( 0.000 -2.828 0.000) 2.828 1.368 ( 0.000 3.042 0.000) 3.042 1.383 ( 0.000 -3.786 0.000) 3.786 1.420 ( 0.000 -4.409 0.000) 4.409 1.510 ( 0.000 3.896 0.000) 3.896 1.515 ( 0.000 -1.803 0.000) 1.803 1.536 ( 0.000 -3.941 0.000) 3.941 1.605 ( 0.000 5.112 0.000) 5.112 1.629 ( 0.000 -2.759 0.000) 2.759 1.646 ( 0.000 -4.540 0.000) 4.540 1.749 ( 0.000 1.131 0.000) 1.131 1.750 ( 0.000 8.995 0.000) 8.995 1.761 ( 0.000 1.031 0.000) 1.031 1.823 ( 0.000 -2.728 0.000) 2.728 1.844 ( 0.000 -3.109 0.000) 3.109 1.851 ( 0.000 -6.387 0.000) 6.387 1.885 ( 0.000 -2.516 0.000) 2.516 1.929 ( 0.000 2.906 0.000) 2.906 1.989 ( 0.000 0.338 0.000) 0.338 2.058 ( 0.000 -1.439 0.000) 1.439 2.069 ( 0.000 -3.198 0.000) 3.198 2.081 ( 0.000 -4.824 0.000) 4.824 2.129 ( 0.000 2.245 0.000) 2.245 2.140 ( 0.000 7.445 0.000) 7.445 2.162 ( 0.000 1.926 0.000) 1.926 2.216 ( 0.000 2.886 0.000) 2.886 2.233 ( 0.000 -5.032 0.000) 5.032 2.299 ( 0.000 2.528 0.000) 2.528 2.388 ( 0.000 0.480 0.000) 0.480 2.442 ( 0.000 1.385 0.000) 1.385 2.507 ( 0.000 0.042 0.000) 0.042 2.560 ( 0.000 -1.091 0.000) 1.091 2.617 ( 0.000 -8.440 0.000) 8.440 2.671 ( 0.000 3.507 0.000) 3.507 2.679 ( 0.000 5.077 0.000) 5.077 2.718 ( 0.000 -3.926 0.000) 3.926 2.733 ( 0.000 -0.212 0.000) 0.212 2.776 ( 0.000 -0.674 0.000) 0.674 2.793 ( 0.000 0.089 0.000) 0.089 2.806 ( 0.000 -0.684 0.000) 0.684 2.847 ( 0.000 -4.337 0.000) 4.337 2.939 ( 0.000 -2.335 0.000) 2.335 2.957 ( 0.000 1.976 0.000) 1.976 3.037 ( 0.000 3.495 0.000) 3.495 3.046 ( 0.000 2.296 0.000) 2.296 3.079 ( 0.000 2.959 0.000) 2.959 3.092 ( 0.000 -0.569 0.000) 0.569 3.163 ( 0.000 2.524 0.000) 2.524 3.219 ( 0.000 3.092 0.000) 3.092 3.219 ( 0.000 -1.476 0.000) 1.476 3.225 ( 0.000 -0.122 0.000) 0.122 3.286 ( 0.000 0.174 0.000) 0.174 3.332 ( 0.000 -2.070 0.000) 2.070 3.336 ( 0.000 3.137 0.000) 3.137 3.339 ( 0.000 -3.792 0.000) 3.792 3.341 ( 0.000 -1.596 0.000) 1.596 3.400 ( 0.000 2.029 0.000) 2.029 3.507 ( 0.000 5.702 0.000) 5.702 3.511 ( 0.000 0.333 0.000) 0.333 3.558 ( 0.000 2.112 0.000) 2.112 3.610 ( 0.000 -2.054 0.000) 2.054 3.612 ( 0.000 -1.517 0.000) 1.517 3.629 ( 0.000 0.879 0.000) 0.879 3.688 ( 0.000 0.213 0.000) 0.213 3.768 ( 0.000 2.874 0.000) 2.874 3.784 ( 0.000 -1.692 0.000) 1.692 3.794 ( 0.000 -4.761 0.000) 4.761 3.839 ( 0.000 -0.851 0.000) 0.851 3.916 ( 0.000 -0.625 0.000) 0.625 3.958 ( 0.000 -0.054 0.000) 0.054 4.026 ( 0.000 -5.022 0.000) 5.022 4.270 ( 0.000 -0.195 0.000) 0.195 4.296 ( 0.000 3.731 0.000) 3.731 4.347 ( 0.000 -2.399 0.000) 2.399 4.400 ( 0.000 0.291 0.000) 0.291 4.442 ( 0.000 -0.489 0.000) 0.489 4.479 ( 0.000 1.663 0.000) 1.663 4.521 ( 0.000 -2.657 0.000) 2.657 4.597 ( 0.000 -1.706 0.000) 1.706 5.731 ( 0.000 0.492 0.000) 0.492 5.732 ( 0.000 0.388 0.000) 0.388 5.746 ( 0.000 1.279 0.000) 1.279 5.779 ( 0.000 0.405 0.000) 0.405 6.550 ( 0.000 0.920 0.000) 0.920 6.646 ( 0.000 -1.352 0.000) 1.352 6.649 ( 0.000 1.338 0.000) 1.338 6.749 ( 0.000 -0.994 0.000) 0.994 6.907 ( 0.000 0.165 0.000) 0.165 6.918 ( 0.000 -0.326 0.000) 0.326 7.017 ( 0.000 -2.973 0.000) 2.973 7.041 ( 0.000 -5.180 0.000) 5.180 7.282 ( 0.000 5.284 0.000) 5.284 7.392 ( 0.000 2.517 0.000) 2.517 7.402 ( 0.000 0.586 0.000) 0.586 7.529 ( 0.000 -1.245 0.000) 1.245 ======================= Grid point 4 (4/24) ======================= q-point: ( 0.33 0.20 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 10.442 8.696 0.000) 13.589 0.506 ( 11.930 9.787 0.000) 15.431 0.715 ( -10.555 4.543 0.000) 11.491 0.749 ( 8.111 17.149 0.000) 18.970 0.807 ( -6.656 4.755 0.000) 8.180 0.994 ( -5.952 5.992 0.000) 8.446 0.999 ( 1.501 -1.993 0.000) 2.496 1.058 ( -2.313 1.535 0.000) 2.777 1.133 ( 3.751 -4.694 0.000) 6.009 1.134 ( 5.809 -5.100 0.000) 7.730 1.213 ( 1.035 3.624 0.000) 3.768 1.226 ( -0.605 4.022 0.000) 4.067 1.247 ( -2.226 -6.269 0.000) 6.653 1.270 ( -3.324 -1.390 0.000) 3.603 1.406 ( 0.382 -1.969 0.000) 2.006 1.409 ( 0.918 -1.772 0.000) 1.995 1.470 ( 3.645 -5.090 0.000) 6.260 1.500 ( 1.528 1.422 0.000) 2.087 1.539 ( 2.393 -1.131 0.000) 2.646 1.583 ( -2.205 5.213 0.000) 5.660 1.588 ( -0.203 -5.158 0.000) 5.162 1.631 ( -3.280 -0.109 0.000) 3.282 1.687 ( 1.814 -2.663 0.000) 3.222 1.710 ( 3.014 -3.944 0.000) 4.964 1.731 ( 0.581 1.893 0.000) 1.980 1.789 ( -0.935 4.713 0.000) 4.805 1.790 ( -0.461 1.117 0.000) 1.209 1.819 ( -2.320 -1.660 0.000) 2.852 1.875 ( 1.474 -2.075 0.000) 2.546 1.904 ( -1.519 -1.053 0.000) 1.848 1.929 ( 1.504 -1.216 0.000) 1.934 1.951 ( -1.867 1.127 0.000) 2.180 1.993 ( -1.791 -7.181 0.000) 7.401 2.040 ( -3.115 -3.793 0.000) 4.908 2.093 ( -1.052 -0.559 0.000) 1.191 2.099 ( -0.512 -2.148 0.000) 2.209 2.142 ( 1.499 1.251 0.000) 1.953 2.184 ( -1.994 1.639 0.000) 2.581 2.228 ( 4.741 2.716 0.000) 5.464 2.262 ( 1.453 -0.661 0.000) 1.596 2.289 ( -0.911 1.236 0.000) 1.535 2.333 ( -3.930 0.312 0.000) 3.942 2.480 ( 2.183 -2.501 0.000) 3.320 2.514 ( -0.294 -2.723 0.000) 2.738 2.588 ( 1.329 0.648 0.000) 1.479 2.639 ( -2.412 5.334 0.000) 5.854 2.646 ( 3.377 -0.497 0.000) 3.413 2.713 ( -1.942 -0.644 0.000) 2.046 2.718 ( 2.374 1.200 0.000) 2.660 2.747 ( 0.469 0.199 0.000) 0.509 2.790 ( 0.865 -0.893 0.000) 1.244 2.794 ( 0.821 -0.440 0.000) 0.931 2.820 ( 0.788 -0.633 0.000) 1.010 2.827 ( -1.155 -4.116 0.000) 4.275 2.915 ( -2.291 2.018 0.000) 3.053 2.917 ( -1.771 1.433 0.000) 2.278 3.013 ( 0.309 3.670 0.000) 3.683 3.034 ( -0.894 1.973 0.000) 2.166 3.106 ( 2.259 4.510 0.000) 5.044 3.137 ( 2.562 -0.953 0.000) 2.734 3.176 ( -3.401 4.937 0.000) 5.995 3.193 ( 1.483 2.001 0.000) 2.491 3.198 ( -1.874 -0.477 0.000) 1.933 3.214 ( -0.266 1.255 0.000) 1.282 3.257 ( -0.692 1.601 0.000) 1.744 3.267 ( -1.253 1.082 0.000) 1.655 3.288 ( -1.414 0.604 0.000) 1.538 3.316 ( -3.798 0.400 0.000) 3.819 3.375 ( 1.167 -2.711 0.000) 2.951 3.384 ( 1.510 -2.219 0.000) 2.684 3.515 ( -0.721 -2.694 0.000) 2.788 3.517 ( 0.931 -0.885 0.000) 1.285 3.562 ( 0.586 2.368 0.000) 2.439 3.586 ( 2.256 0.718 0.000) 2.367 3.640 ( 0.872 3.225 0.000) 3.341 3.657 ( -1.624 0.619 0.000) 1.738 3.666 ( -1.338 1.348 0.000) 1.899 3.731 ( -4.492 0.394 0.000) 4.510 3.769 ( 5.276 0.035 0.000) 5.276 3.872 ( -3.175 -0.714 0.000) 3.254 3.896 ( 4.376 -1.020 0.000) 4.493 3.920 ( 2.813 -3.664 0.000) 4.619 3.955 ( -0.441 -1.946 0.000) 1.995 3.985 ( -3.151 -2.680 0.000) 4.137 4.245 ( -0.286 2.984 0.000) 2.998 4.261 ( -0.765 0.206 0.000) 0.792 4.348 ( 0.318 -2.129 0.000) 2.153 4.373 ( -2.029 -0.445 0.000) 2.078 4.431 ( 1.636 1.344 0.000) 2.117 4.465 ( -1.153 1.645 0.000) 2.009 4.572 ( 1.061 -3.386 0.000) 3.549 4.589 ( -0.599 -2.071 0.000) 2.156 5.733 ( 0.194 0.887 0.000) 0.908 5.740 ( -0.371 1.243 0.000) 1.297 5.779 ( 1.404 -1.002 0.000) 1.725 5.787 ( 0.364 0.058 0.000) 0.369 6.575 ( 1.979 1.011 0.000) 2.222 6.624 ( -1.925 1.232 0.000) 2.286 6.709 ( 2.554 -3.439 0.000) 4.284 6.742 ( -0.665 -1.591 0.000) 1.725 6.910 ( 0.285 0.023 0.000) 0.286 6.916 ( -0.188 -0.209 0.000) 0.282 7.024 ( 0.469 -4.856 0.000) 4.879 7.035 ( -0.449 -5.448 0.000) 5.466 7.304 ( 1.993 5.551 0.000) 5.897 7.377 ( -3.236 4.189 0.000) 5.293 7.398 ( -0.204 1.024 0.000) 1.044 7.404 ( -2.430 3.939 0.000) 4.628 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.00 0.40 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 14.658 0.000) 14.658 0.665 ( 0.000 16.690 0.000) 16.690 0.864 ( 0.000 -9.526 0.000) 9.526 0.903 ( 0.000 -3.986 0.000) 3.986 0.937 ( 0.000 0.831 0.000) 0.831 0.947 ( 0.000 -1.471 0.000) 1.471 0.961 ( 0.000 -1.364 0.000) 1.364 1.010 ( 0.000 -12.090 0.000) 12.090 1.078 ( 0.000 22.073 0.000) 22.073 1.148 ( 0.000 5.880 0.000) 5.880 1.186 ( 0.000 5.388 0.000) 5.388 1.284 ( 0.000 3.427 0.000) 3.427 1.289 ( 0.000 -5.422 0.000) 5.422 1.306 ( 0.000 -4.602 0.000) 4.602 1.326 ( 0.000 -0.185 0.000) 0.185 1.391 ( 0.000 -1.601 0.000) 1.601 1.402 ( 0.000 8.527 0.000) 8.527 1.444 ( 0.000 -4.157 0.000) 4.157 1.468 ( 0.000 -12.658 0.000) 12.658 1.553 ( 0.000 -5.570 0.000) 5.570 1.558 ( 0.000 6.274 0.000) 6.274 1.619 ( 0.000 5.839 0.000) 5.839 1.658 ( 0.000 1.566 0.000) 1.566 1.709 ( 0.000 -5.352 0.000) 5.352 1.721 ( 0.000 -5.600 0.000) 5.600 1.766 ( 0.000 -5.969 0.000) 5.969 1.788 ( 0.000 0.351 0.000) 0.351 1.818 ( 0.000 -2.758 0.000) 2.758 1.846 ( 0.000 5.047 0.000) 5.047 1.882 ( 0.000 2.686 0.000) 2.686 1.985 ( 0.000 1.685 0.000) 1.685 2.013 ( 0.000 -2.178 0.000) 2.178 2.017 ( 0.000 -1.438 0.000) 1.438 2.019 ( 0.000 -1.583 0.000) 1.583 2.028 ( 0.000 4.872 0.000) 4.872 2.131 ( 0.000 -4.589 0.000) 4.589 2.179 ( 0.000 1.507 0.000) 1.507 2.189 ( 0.000 0.658 0.000) 0.658 2.275 ( 0.000 5.762 0.000) 5.762 2.279 ( 0.000 2.927 0.000) 2.927 2.312 ( 0.000 -0.510 0.000) 0.510 2.393 ( 0.000 -7.702 0.000) 7.702 2.401 ( 0.000 1.190 0.000) 1.190 2.441 ( 0.000 -2.185 0.000) 2.185 2.535 ( 0.000 -0.684 0.000) 0.684 2.548 ( 0.000 -1.444 0.000) 1.444 2.689 ( 0.000 1.504 0.000) 1.504 2.720 ( 0.000 -1.142 0.000) 1.142 2.741 ( 0.000 2.777 0.000) 2.777 2.770 ( 0.000 0.378 0.000) 0.378 2.788 ( 0.000 -1.111 0.000) 1.111 2.788 ( 0.000 -2.235 0.000) 2.235 2.806 ( 0.000 7.115 0.000) 7.115 2.812 ( 0.000 2.285 0.000) 2.285 2.876 ( 0.000 -3.797 0.000) 3.797 2.926 ( 0.000 -4.586 0.000) 4.586 3.084 ( 0.000 1.271 0.000) 1.271 3.089 ( 0.000 0.257 0.000) 0.257 3.105 ( 0.000 3.608 0.000) 3.608 3.173 ( 0.000 -3.209 0.000) 3.209 3.175 ( 0.000 5.860 0.000) 5.860 3.204 ( 0.000 1.945 0.000) 1.945 3.242 ( 0.000 1.894 0.000) 1.894 3.258 ( 0.000 -3.858 0.000) 3.858 3.267 ( 0.000 1.701 0.000) 1.701 3.272 ( 0.000 -3.349 0.000) 3.349 3.289 ( 0.000 -0.957 0.000) 0.957 3.292 ( 0.000 -2.938 0.000) 2.938 3.421 ( 0.000 5.049 0.000) 5.049 3.459 ( 0.000 3.516 0.000) 3.516 3.500 ( 0.000 -2.283 0.000) 2.283 3.520 ( 0.000 -2.322 0.000) 2.322 3.573 ( 0.000 -0.961 0.000) 0.961 3.581 ( 0.000 -1.413 0.000) 1.413 3.658 ( 0.000 4.450 0.000) 4.450 3.690 ( 0.000 0.119 0.000) 0.119 3.694 ( 0.000 6.440 0.000) 6.440 3.713 ( 0.000 -2.849 0.000) 2.849 3.733 ( 0.000 -3.465 0.000) 3.465 3.803 ( 0.000 -3.577 0.000) 3.577 3.844 ( 0.000 4.542 0.000) 4.542 3.907 ( 0.000 0.053 0.000) 0.053 3.925 ( 0.000 -3.268 0.000) 3.268 3.936 ( 0.000 -3.357 0.000) 3.357 4.274 ( 0.000 0.805 0.000) 0.805 4.302 ( 0.000 -2.015 0.000) 2.015 4.368 ( 0.000 3.545 0.000) 3.545 4.405 ( 0.000 0.016 0.000) 0.016 4.432 ( 0.000 -0.339 0.000) 0.339 4.458 ( 0.000 -3.285 0.000) 3.285 4.514 ( 0.000 1.986 0.000) 1.986 4.556 ( 0.000 -2.280 0.000) 2.280 5.739 ( 0.000 0.267 0.000) 0.267 5.739 ( 0.000 0.264 0.000) 0.264 5.772 ( 0.000 1.130 0.000) 1.130 5.784 ( 0.000 -0.098 0.000) 0.098 6.576 ( 0.000 1.691 0.000) 1.691 6.612 ( 0.000 -1.959 0.000) 1.959 6.683 ( 0.000 2.043 0.000) 2.043 6.721 ( 0.000 -1.777 0.000) 1.777 6.918 ( 0.000 1.221 0.000) 1.221 6.920 ( 0.000 0.795 0.000) 0.795 6.957 ( 0.000 -2.759 0.000) 2.759 6.958 ( 0.000 -3.191 0.000) 3.191 7.367 ( 0.000 3.225 0.000) 3.225 7.404 ( 0.000 -0.682 0.000) 0.682 7.446 ( 0.000 2.807 0.000) 2.807 7.495 ( 0.000 -2.221 0.000) 2.221 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.33 0.40 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 3.553 11.262 0.000) 11.809 0.720 ( 2.441 10.731 0.000) 11.006 0.828 ( -3.517 8.320 0.000) 9.033 0.848 ( 0.286 -5.452 0.000) 5.459 0.915 ( -1.357 -9.639 0.000) 9.734 0.925 ( -3.566 2.124 0.000) 4.151 1.033 ( 2.794 -5.999 0.000) 6.618 1.041 ( 0.393 -11.106 0.000) 11.112 1.115 ( 2.547 15.777 0.000) 15.982 1.141 ( 0.899 6.744 0.000) 6.804 1.199 ( 0.711 3.684 0.000) 3.752 1.252 ( -2.781 1.147 0.000) 3.008 1.322 ( 2.527 0.473 0.000) 2.571 1.324 ( 0.694 1.565 0.000) 1.712 1.355 ( 1.060 -3.316 0.000) 3.481 1.359 ( 1.506 -3.276 0.000) 3.606 1.417 ( 1.904 4.857 0.000) 5.217 1.486 ( -1.992 0.844 0.000) 2.163 1.499 ( 2.428 -3.251 0.000) 4.058 1.550 ( -0.772 -6.319 0.000) 6.366 1.606 ( 4.361 -2.206 0.000) 4.887 1.643 ( -0.883 1.165 0.000) 1.462 1.644 ( 1.927 6.179 0.000) 6.472 1.680 ( -0.189 -5.815 0.000) 5.818 1.707 ( -1.907 -3.358 0.000) 3.862 1.757 ( -5.251 4.579 0.000) 6.967 1.774 ( 1.400 -5.308 0.000) 5.489 1.832 ( 3.404 -0.372 0.000) 3.425 1.847 ( -3.666 -1.859 0.000) 4.110 1.861 ( 3.058 -3.301 0.000) 4.500 1.923 ( -4.595 1.919 0.000) 4.979 1.966 ( -4.881 -2.797 0.000) 5.625 1.979 ( -0.623 3.342 0.000) 3.399 1.996 ( -1.374 3.282 0.000) 3.558 2.046 ( 0.537 -3.197 0.000) 3.242 2.060 ( -1.671 -2.744 0.000) 3.213 2.191 ( 0.976 3.454 0.000) 3.589 2.235 ( -2.649 3.269 0.000) 4.208 2.242 ( 2.313 -1.291 0.000) 2.649 2.289 ( -1.787 -1.767 0.000) 2.513 2.295 ( 1.799 3.697 0.000) 4.111 2.355 ( -3.160 2.509 0.000) 4.035 2.398 ( 0.604 -6.475 0.000) 6.503 2.421 ( -1.287 -3.631 0.000) 3.852 2.605 ( 5.023 0.774 0.000) 5.083 2.634 ( 5.398 -1.557 0.000) 5.618 2.693 ( -1.013 0.081 0.000) 1.016 2.713 ( -0.824 -0.560 0.000) 0.996 2.761 ( 0.532 2.230 0.000) 2.292 2.780 ( 0.226 0.681 0.000) 0.717 2.789 ( 0.735 -0.746 0.000) 1.047 2.791 ( -0.424 3.052 0.000) 3.081 2.809 ( -0.576 3.369 0.000) 3.418 2.811 ( 0.511 1.868 0.000) 1.937 2.891 ( 0.832 -3.466 0.000) 3.564 2.905 ( -1.069 -3.563 0.000) 3.720 3.083 ( 0.117 2.608 0.000) 2.611 3.092 ( -0.642 3.555 0.000) 3.613 3.115 ( 1.715 -1.118 0.000) 2.047 3.153 ( -1.503 -2.571 0.000) 2.978 3.205 ( 1.565 4.288 0.000) 4.565 3.212 ( 0.526 0.499 0.000) 0.725 3.226 ( -1.248 0.023 0.000) 1.248 3.242 ( -1.324 0.303 0.000) 1.358 3.263 ( 1.359 1.131 0.000) 1.768 3.269 ( -0.425 0.221 0.000) 0.479 3.309 ( 1.452 -1.977 0.000) 2.453 3.311 ( 1.537 -3.074 0.000) 3.437 3.360 ( -2.948 2.964 0.000) 4.180 3.372 ( -4.881 4.177 0.000) 6.425 3.445 ( -2.648 -4.441 0.000) 5.170 3.458 ( -3.290 -4.212 0.000) 5.345 3.602 ( 2.925 1.327 0.000) 3.212 3.638 ( 3.084 -1.920 0.000) 3.633 3.663 ( -1.551 4.869 0.000) 5.110 3.692 ( -0.438 1.334 0.000) 1.404 3.736 ( 1.309 4.261 0.000) 4.457 3.751 ( -0.652 2.523 0.000) 2.606 3.778 ( 5.036 0.251 0.000) 5.042 3.835 ( 3.227 -4.556 0.000) 5.583 3.871 ( 2.138 -0.688 0.000) 2.246 3.874 ( -2.765 0.768 0.000) 2.870 3.902 ( -1.859 -3.133 0.000) 3.643 3.920 ( -1.373 -3.437 0.000) 3.701 4.273 ( 0.197 1.206 0.000) 1.222 4.302 ( -2.682 2.778 0.000) 3.861 4.306 ( 0.665 -2.058 0.000) 2.163 4.349 ( -3.133 -1.943 0.000) 3.687 4.462 ( 1.963 1.849 0.000) 2.697 4.499 ( -1.217 1.973 0.000) 2.318 4.508 ( 1.939 -2.923 0.000) 3.507 4.542 ( -1.116 -2.446 0.000) 2.689 5.752 ( 0.804 0.902 0.000) 1.209 5.766 ( 1.441 -0.577 0.000) 1.553 5.767 ( -0.426 1.285 0.000) 1.354 5.784 ( -0.189 -0.470 0.000) 0.507 6.604 ( 2.203 1.971 0.000) 2.956 6.649 ( 2.578 -2.689 0.000) 3.725 6.658 ( -2.027 2.125 0.000) 2.937 6.702 ( -1.664 -2.318 0.000) 2.853 6.918 ( 0.010 1.000 0.000) 1.000 6.919 ( -0.055 0.753 0.000) 0.755 6.953 ( -0.219 -2.845 0.000) 2.854 6.954 ( -0.215 -2.748 0.000) 2.756 7.385 ( 1.587 2.709 0.000) 3.139 7.411 ( 0.689 -0.109 0.000) 0.697 7.427 ( -1.405 1.946 0.000) 2.400 7.448 ( -2.842 0.173 0.000) 2.847 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.17) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 0.000 0.000 16.321) 16.321 0.362 ( 0.000 0.000 17.031) 17.031 0.569 ( 0.000 0.000 25.581) 25.581 0.808 ( 0.000 0.000 -2.006) 2.006 0.885 ( 0.000 0.000 -3.780) 3.780 0.931 ( 0.000 0.000 0.158) 0.158 1.005 ( 0.000 0.000 -0.376) 0.376 1.027 ( 0.000 0.000 3.561) 3.561 1.085 ( 0.000 0.000 -2.795) 2.795 1.092 ( 0.000 0.000 -1.881) 1.881 1.133 ( 0.000 0.000 -3.847) 3.847 1.201 ( 0.000 0.000 -1.191) 1.191 1.267 ( 0.000 0.000 -4.286) 4.286 1.385 ( 0.000 0.000 -5.529) 5.529 1.385 ( 0.000 0.000 -0.924) 0.924 1.417 ( 0.000 0.000 -2.150) 2.150 1.434 ( 0.000 0.000 -0.906) 0.906 1.454 ( 0.000 0.000 2.198) 2.198 1.549 ( 0.000 0.000 -0.823) 0.823 1.564 ( 0.000 0.000 -0.650) 0.650 1.579 ( 0.000 0.000 -2.549) 2.549 1.610 ( 0.000 0.000 6.922) 6.922 1.674 ( 0.000 0.000 -7.268) 7.268 1.681 ( 0.000 0.000 0.034) 0.034 1.708 ( 0.000 0.000 0.838) 0.838 1.731 ( 0.000 0.000 4.754) 4.754 1.787 ( 0.000 0.000 -1.102) 1.102 1.813 ( 0.000 0.000 -0.802) 0.802 1.870 ( 0.000 0.000 -4.933) 4.933 1.889 ( 0.000 0.000 -1.937) 1.937 1.889 ( 0.000 0.000 -0.202) 0.202 2.010 ( 0.000 0.000 -3.180) 3.180 2.016 ( 0.000 0.000 -5.780) 5.780 2.054 ( 0.000 0.000 2.483) 2.483 2.086 ( 0.000 0.000 -2.868) 2.868 2.093 ( 0.000 0.000 -1.225) 1.225 2.137 ( 0.000 0.000 5.034) 5.034 2.155 ( 0.000 0.000 -2.324) 2.324 2.288 ( 0.000 0.000 7.334) 7.334 2.351 ( 0.000 0.000 11.553) 11.553 2.374 ( 0.000 0.000 -0.807) 0.807 2.400 ( 0.000 0.000 6.174) 6.174 2.474 ( 0.000 0.000 -0.438) 0.438 2.482 ( 0.000 0.000 4.099) 4.099 2.534 ( 0.000 0.000 -2.762) 2.762 2.621 ( 0.000 0.000 -4.185) 4.185 2.641 ( 0.000 0.000 1.148) 1.148 2.681 ( 0.000 0.000 3.779) 3.779 2.708 ( 0.000 0.000 -2.416) 2.416 2.742 ( 0.000 0.000 -2.882) 2.882 2.781 ( 0.000 0.000 -10.638) 10.638 2.793 ( 0.000 0.000 -0.668) 0.668 2.806 ( 0.000 0.000 0.753) 0.753 2.843 ( 0.000 0.000 1.914) 1.914 2.904 ( 0.000 0.000 1.626) 1.626 2.923 ( 0.000 0.000 -5.605) 5.605 2.986 ( 0.000 0.000 0.926) 0.926 3.041 ( 0.000 0.000 -5.034) 5.034 3.069 ( 0.000 0.000 0.643) 0.643 3.084 ( 0.000 0.000 -2.300) 2.300 3.089 ( 0.000 0.000 -0.999) 0.999 3.091 ( 0.000 0.000 2.318) 2.318 3.112 ( 0.000 0.000 0.285) 0.285 3.211 ( 0.000 0.000 -3.150) 3.150 3.246 ( 0.000 0.000 -5.731) 5.731 3.277 ( 0.000 0.000 -0.753) 0.753 3.282 ( 0.000 0.000 -0.511) 0.511 3.381 ( 0.000 0.000 -1.707) 1.707 3.391 ( 0.000 0.000 1.218) 1.218 3.449 ( 0.000 0.000 2.929) 2.929 3.485 ( 0.000 0.000 9.693) 9.693 3.533 ( 0.000 0.000 2.429) 2.429 3.549 ( 0.000 0.000 2.027) 2.027 3.599 ( 0.000 0.000 -1.598) 1.598 3.605 ( 0.000 0.000 -1.095) 1.095 3.669 ( 0.000 0.000 -1.436) 1.436 3.704 ( 0.000 0.000 -0.111) 0.111 3.775 ( 0.000 0.000 -0.710) 0.710 3.846 ( 0.000 0.000 -2.032) 2.032 3.872 ( 0.000 0.000 5.175) 5.175 3.872 ( 0.000 0.000 0.912) 0.912 3.908 ( 0.000 0.000 -2.424) 2.424 4.010 ( 0.000 0.000 8.011) 8.011 4.091 ( 0.000 0.000 0.427) 0.427 4.129 ( 0.000 0.000 -0.454) 0.454 4.257 ( 0.000 0.000 -1.774) 1.774 4.261 ( 0.000 0.000 0.881) 0.881 4.350 ( 0.000 0.000 -2.167) 2.167 4.398 ( 0.000 0.000 -0.263) 0.263 4.462 ( 0.000 0.000 0.283) 0.283 4.473 ( 0.000 0.000 2.345) 2.345 4.887 ( 0.000 0.000 -4.864) 4.864 5.725 ( 0.000 0.000 -0.025) 0.025 5.735 ( 0.000 0.000 0.409) 0.409 5.764 ( 0.000 0.000 0.523) 0.523 5.772 ( 0.000 0.000 -0.001) 0.001 6.582 ( 0.000 0.000 3.561) 3.561 6.684 ( 0.000 0.000 2.000) 2.000 6.769 ( 0.000 0.000 1.914) 1.914 6.774 ( 0.000 0.000 1.482) 1.482 6.908 ( 0.000 0.000 0.100) 0.100 7.042 ( 0.000 0.000 -1.041) 1.041 7.131 ( 0.000 0.000 0.281) 0.281 7.154 ( 0.000 0.000 -0.016) 0.016 7.185 ( 0.000 0.000 -0.622) 0.622 7.229 ( 0.000 0.000 -0.076) 0.076 7.367 ( 0.000 0.000 0.320) 0.320 7.393 ( 0.000 0.000 -0.115) 0.115 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.33 0.00 0.17) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 8.225 0.000 7.131) 10.886 0.478 ( 9.611 0.000 10.031) 13.892 0.668 ( -13.837 0.000 -3.237) 14.211 0.690 ( -7.994 0.000 3.379) 8.679 0.826 ( 13.561 0.000 16.447) 21.317 0.976 ( 1.828 0.000 -2.329) 2.960 1.008 ( -1.224 0.000 -0.916) 1.529 1.060 ( -1.484 0.000 1.223) 1.923 1.099 ( 1.047 0.000 -1.747) 2.037 1.113 ( 1.157 0.000 -0.148) 1.167 1.123 ( -0.814 0.000 -3.606) 3.697 1.198 ( -3.287 0.000 -4.841) 5.852 1.316 ( 4.205 0.000 -0.080) 4.206 1.376 ( -0.764 0.000 -4.432) 4.497 1.399 ( 1.587 0.000 -0.750) 1.755 1.413 ( -0.313 0.000 -5.036) 5.045 1.418 ( -1.576 0.000 0.938) 1.833 1.456 ( -2.666 0.000 -0.341) 2.688 1.556 ( 2.525 0.000 -1.335) 2.856 1.584 ( 2.255 0.000 1.758) 2.859 1.605 ( 4.494 0.000 -0.854) 4.575 1.638 ( -1.629 0.000 -0.726) 1.783 1.696 ( -2.404 0.000 1.507) 2.837 1.707 ( 1.453 0.000 -2.456) 2.854 1.740 ( -0.944 0.000 0.199) 0.965 1.744 ( 2.728 0.000 -6.640) 7.178 1.760 ( 1.317 0.000 2.771) 3.068 1.786 ( -1.496 0.000 -1.467) 2.095 1.860 ( 0.342 0.000 -1.100) 1.152 1.886 ( -1.060 0.000 -1.879) 2.157 1.896 ( 0.504 0.000 -1.147) 1.253 1.954 ( -4.089 0.000 -0.694) 4.147 2.037 ( 1.321 0.000 -2.985) 3.264 2.055 ( -0.060 0.000 -1.064) 1.065 2.071 ( -0.157 0.000 -1.897) 1.904 2.116 ( 1.277 0.000 -2.496) 2.804 2.126 ( -2.686 0.000 -2.943) 3.984 2.128 ( -0.389 0.000 2.504) 2.534 2.294 ( 0.204 0.000 5.466) 5.470 2.338 ( 2.833 0.000 5.924) 6.566 2.363 ( -3.488 0.000 2.938) 4.561 2.382 ( -1.053 0.000 6.457) 6.542 2.464 ( 0.969 0.000 -1.633) 1.899 2.510 ( -2.811 0.000 -0.992) 2.981 2.578 ( 2.933 0.000 -2.998) 4.194 2.609 ( 4.574 0.000 1.631) 4.856 2.639 ( -1.087 0.000 -0.358) 1.144 2.701 ( 0.818 0.000 1.759) 1.940 2.718 ( -2.287 0.000 1.969) 3.018 2.745 ( -2.692 0.000 -2.352) 3.575 2.762 ( -0.319 0.000 -1.648) 1.679 2.776 ( 0.240 0.000 -1.783) 1.800 2.809 ( 2.401 0.000 -6.477) 6.907 2.873 ( -2.499 0.000 -4.202) 4.889 2.878 ( 2.282 0.000 1.196) 2.576 2.909 ( -0.163 0.000 1.094) 1.106 2.961 ( -0.595 0.000 0.938) 1.111 2.987 ( -2.659 0.000 -1.966) 3.307 3.064 ( 0.291 0.000 1.008) 1.050 3.080 ( -0.765 0.000 2.301) 2.425 3.115 ( 1.770 0.000 0.044) 1.771 3.147 ( 3.910 0.000 -0.868) 4.005 3.148 ( 0.558 0.000 -1.678) 1.769 3.189 ( -0.256 0.000 -1.431) 1.453 3.214 ( -0.727 0.000 -4.423) 4.483 3.236 ( -3.271 0.000 -0.712) 3.347 3.324 ( 2.522 0.000 -1.942) 3.183 3.374 ( -0.209 0.000 -2.423) 2.432 3.413 ( -1.143 0.000 5.428) 5.547 3.438 ( -1.388 0.000 2.459) 2.824 3.511 ( 1.347 0.000 -0.479) 1.430 3.519 ( 3.572 0.000 1.529) 3.886 3.569 ( 0.009 0.000 0.906) 0.906 3.576 ( -2.563 0.000 -1.607) 3.025 3.634 ( -0.597 0.000 0.091) 0.604 3.642 ( -3.299 0.000 1.470) 3.612 3.673 ( 2.891 0.000 1.799) 3.405 3.749 ( -2.646 0.000 0.721) 2.742 3.857 ( 2.262 0.000 7.027) 7.382 3.905 ( 2.399 0.000 -4.244) 4.875 3.913 ( 3.610 0.000 1.268) 3.826 3.932 ( 0.332 0.000 -2.792) 2.812 3.950 ( -4.210 0.000 5.433) 6.873 4.013 ( -4.464 0.000 0.992) 4.573 4.193 ( 3.037 0.000 -1.320) 3.312 4.244 ( -1.300 0.000 -1.760) 2.188 4.345 ( 2.565 0.000 -0.865) 2.706 4.365 ( 0.469 0.000 -1.125) 1.219 4.414 ( 1.211 0.000 -0.096) 1.215 4.445 ( -1.301 0.000 0.185) 1.314 4.543 ( 6.056 0.000 -0.011) 6.056 4.718 ( -8.995 0.000 0.807) 9.031 5.720 ( 0.066 0.000 -0.240) 0.249 5.736 ( -1.251 0.000 0.339) 1.296 5.783 ( 1.732 0.000 -0.252) 1.750 5.793 ( 0.654 0.000 0.341) 0.737 6.612 ( 2.481 0.000 4.029) 4.732 6.673 ( -1.991 0.000 4.216) 4.662 6.769 ( 0.211 0.000 1.055) 1.076 6.774 ( -0.108 0.000 1.246) 1.251 6.910 ( 0.984 0.000 0.340) 1.041 6.961 ( -3.425 0.000 1.999) 3.966 7.136 ( 0.459 0.000 0.236) 0.516 7.148 ( -0.477 0.000 0.091) 0.486 7.190 ( 0.630 0.000 -0.922) 1.117 7.210 ( -0.981 0.000 -0.839) 1.291 7.373 ( 0.496 0.000 0.186) 0.530 7.386 ( -0.531 0.000 -0.028) 0.532 ======================= Grid point 18 (9/24) ======================= q-point: ( 0.00 0.20 0.17) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 9.626 9.847) 13.770 0.468 ( 0.000 9.525 11.885) 15.231 0.801 ( 0.000 17.438 14.501) 22.680 0.872 ( 0.000 5.503 -0.241) 5.508 0.886 ( 0.000 0.799 -2.110) 2.256 0.974 ( 0.000 0.758 0.890) 1.169 0.989 ( 0.000 3.364 1.104) 3.540 1.069 ( 0.000 -0.203 3.807) 3.812 1.078 ( 0.000 0.343 -2.776) 2.797 1.150 ( 0.000 -4.636 -6.077) 7.643 1.152 ( 0.000 -4.302 1.377) 4.517 1.157 ( 0.000 6.069 -1.701) 6.303 1.212 ( 0.000 1.295 -1.183) 1.754 1.332 ( 0.000 -3.072 -1.079) 3.256 1.345 ( 0.000 -5.640 -3.111) 6.442 1.368 ( 0.000 -1.914 -3.373) 3.878 1.450 ( 0.000 -0.833 -5.502) 5.565 1.457 ( 0.000 -1.614 0.728) 1.771 1.498 ( 0.000 3.215 -1.284) 3.462 1.562 ( 0.000 -1.081 -1.141) 1.572 1.570 ( 0.000 -0.673 3.827) 3.886 1.577 ( 0.000 -4.023 -3.414) 5.276 1.696 ( 0.000 -1.897 0.745) 2.038 1.706 ( 0.000 2.893 -2.086) 3.567 1.725 ( 0.000 1.104 -1.099) 1.558 1.757 ( 0.000 -5.888 -3.418) 6.808 1.804 ( 0.000 -0.870 -1.807) 2.006 1.823 ( 0.000 0.597 -0.838) 1.029 1.838 ( 0.000 3.298 1.397) 3.582 1.883 ( 0.000 -0.581 -3.252) 3.304 1.906 ( 0.000 1.970 1.169) 2.291 1.994 ( 0.000 -0.738 -3.976) 4.044 2.047 ( 0.000 0.511 2.185) 2.244 2.050 ( 0.000 -1.029 -3.163) 3.326 2.082 ( 0.000 -0.496 2.636) 2.682 2.084 ( 0.000 2.882 -0.472) 2.921 2.128 ( 0.000 1.953 -1.447) 2.431 2.218 ( 0.000 2.767 3.376) 4.365 2.249 ( 0.000 -3.530 5.592) 6.613 2.355 ( 0.000 -0.709 4.854) 4.905 2.369 ( 0.000 0.872 7.147) 7.200 2.395 ( 0.000 0.142 1.952) 1.957 2.497 ( 0.000 2.260 4.532) 5.064 2.509 ( 0.000 1.560 -0.035) 1.561 2.557 ( 0.000 0.987 -1.612) 1.891 2.610 ( 0.000 -3.500 -1.085) 3.664 2.649 ( 0.000 -0.772 -0.032) 0.772 2.687 ( 0.000 -2.631 -6.087) 6.632 2.691 ( 0.000 2.058 0.549) 2.130 2.732 ( 0.000 0.102 0.638) 0.646 2.737 ( 0.000 -1.452 -0.123) 1.457 2.745 ( 0.000 -2.238 -1.003) 2.453 2.831 ( 0.000 3.076 -4.940) 5.819 2.885 ( 0.000 -0.262 -0.479) 0.546 2.887 ( 0.000 2.596 3.267) 4.173 2.924 ( 0.000 -0.065 -4.370) 4.370 2.986 ( 0.000 0.121 0.497) 0.511 3.027 ( 0.000 0.463 -4.483) 4.507 3.071 ( 0.000 -1.042 -2.374) 2.593 3.100 ( 0.000 0.762 -3.928) 4.001 3.107 ( 0.000 2.192 0.234) 2.205 3.141 ( 0.000 2.942 -0.189) 2.948 3.173 ( 0.000 0.456 -4.732) 4.754 3.187 ( 0.000 -2.268 -3.366) 4.059 3.237 ( 0.000 -0.816 -5.281) 5.344 3.282 ( 0.000 0.056 -0.899) 0.901 3.298 ( 0.000 1.686 0.975) 1.948 3.360 ( 0.000 -2.004 -1.694) 2.624 3.406 ( 0.000 1.552 1.290) 2.018 3.440 ( 0.000 -0.661 2.800) 2.877 3.532 ( 0.000 -1.570 0.547) 1.662 3.538 ( 0.000 5.890 3.910) 7.069 3.562 ( 0.000 -0.536 0.644) 0.838 3.600 ( 0.000 2.519 1.290) 2.830 3.606 ( 0.000 0.716 0.250) 0.758 3.672 ( 0.000 -0.413 -0.155) 0.441 3.736 ( 0.000 -3.249 -1.446) 3.556 3.739 ( 0.000 2.921 0.968) 3.077 3.818 ( 0.000 -2.163 -0.683) 2.268 3.825 ( 0.000 -2.571 6.292) 6.798 3.857 ( 0.000 -0.823 1.262) 1.507 3.933 ( 0.000 0.587 -1.788) 1.881 3.975 ( 0.000 -2.013 5.200) 5.577 4.040 ( 0.000 -4.348 0.948) 4.450 4.200 ( 0.000 2.561 -4.906) 5.534 4.287 ( 0.000 2.934 -3.413) 4.500 4.288 ( 0.000 1.843 -0.496) 1.909 4.324 ( 0.000 -2.126 -1.864) 2.828 4.403 ( 0.000 0.456 0.122) 0.473 4.458 ( 0.000 -0.851 1.327) 1.577 4.490 ( 0.000 1.994 0.943) 2.205 4.780 ( 0.000 -7.832 0.833) 7.876 5.733 ( 0.000 0.732 0.216) 0.763 5.741 ( 0.000 0.482 0.575) 0.750 5.769 ( 0.000 0.656 1.104) 1.285 5.779 ( 0.000 0.594 0.095) 0.602 6.587 ( 0.000 0.591 3.255) 3.309 6.671 ( 0.000 -1.323 2.055) 2.444 6.736 ( 0.000 -1.781 4.707) 5.032 6.765 ( 0.000 -0.895 1.501) 1.747 6.900 ( 0.000 -0.388 0.037) 0.390 6.986 ( 0.000 -4.092 4.369) 5.986 7.014 ( 0.000 -2.397 -0.493) 2.447 7.042 ( 0.000 -5.200 0.197) 5.204 7.275 ( 0.000 5.301 -0.504) 5.325 7.379 ( 0.000 1.940 -2.751) 3.366 7.389 ( 0.000 2.010 -0.176) 2.018 7.442 ( 0.000 3.838 -3.850) 5.436 ======================= Grid point 19 (10/24) ======================= q-point: ( 0.33 0.20 0.17) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 6.357 9.410 4.496) 12.214 0.586 ( 8.502 8.202 8.474) 14.539 0.698 ( -9.875 4.507 -1.025) 10.903 0.796 ( -8.594 7.817 1.521) 11.716 0.929 ( 6.740 9.042 9.009) 14.434 1.002 ( -0.067 0.396 2.959) 2.986 1.017 ( 1.114 1.121 -2.487) 2.947 1.047 ( 1.427 -1.724 -1.710) 2.817 1.094 ( -1.337 -1.166 0.069) 1.775 1.113 ( 0.226 -3.709 -0.746) 3.790 1.159 ( -0.832 5.076 -2.121) 5.564 1.180 ( -0.821 2.627 -3.574) 4.510 1.261 ( 4.683 -3.656 1.718) 6.184 1.346 ( -1.912 -2.823 -0.286) 3.422 1.354 ( 1.279 -1.802 -2.415) 3.273 1.376 ( 0.283 -0.682 -3.515) 3.592 1.481 ( 2.794 0.994 -2.325) 3.768 1.502 ( 0.849 0.459 -1.195) 1.536 1.511 ( 1.960 -2.430 1.607) 3.511 1.565 ( 0.550 -2.245 -1.958) 3.029 1.567 ( -0.860 -2.119 -0.033) 2.287 1.620 ( 3.322 -2.408 -3.323) 5.279 1.652 ( -3.608 -1.782 -1.345) 4.243 1.683 ( -0.468 -1.125 -2.040) 2.376 1.715 ( -0.628 -0.272 -2.379) 2.476 1.751 ( -1.795 -1.381 -0.486) 2.317 1.800 ( 0.252 -1.145 -1.958) 2.282 1.814 ( 0.114 0.721 -0.061) 0.733 1.836 ( 0.976 1.018 -1.127) 1.805 1.875 ( -1.448 0.109 -0.368) 1.498 1.925 ( 1.118 0.087 -0.882) 1.426 1.964 ( -1.897 1.505 -0.779) 2.544 2.014 ( -1.505 -0.683 2.417) 2.928 2.019 ( -1.859 -1.543 -0.036) 2.417 2.072 ( -0.623 0.635 -0.183) 0.908 2.081 ( -1.057 0.208 -0.102) 1.082 2.161 ( 2.691 1.400 -1.623) 3.440 2.195 ( -0.625 2.767 0.313) 2.854 2.269 ( 0.844 -1.922 4.784) 5.224 2.315 ( -2.536 -2.737 6.042) 7.101 2.371 ( 0.603 2.320 4.887) 5.443 2.389 ( -1.129 0.872 4.094) 4.336 2.500 ( 1.271 -0.358 2.024) 2.416 2.525 ( 0.150 0.137 0.188) 0.277 2.579 ( 0.548 2.044 -2.226) 3.071 2.603 ( 0.906 0.045 0.252) 0.941 2.675 ( -0.578 1.330 -1.884) 2.377 2.681 ( -0.227 -1.463 -2.183) 2.638 2.703 ( 1.060 -1.923 -1.757) 2.812 2.736 ( 1.926 0.524 -1.726) 2.639 2.748 ( -0.421 -0.686 0.388) 0.893 2.759 ( 0.398 -0.799 -0.498) 1.022 2.842 ( 1.351 2.792 -1.300) 3.363 2.878 ( -0.420 0.079 0.146) 0.452 2.894 ( -0.295 2.293 -0.263) 2.327 2.907 ( -0.967 -1.049 -1.056) 1.775 2.954 ( -0.678 0.723 -0.807) 1.278 2.980 ( -2.392 0.832 -4.684) 5.325 3.082 ( 0.733 0.259 -1.919) 2.071 3.112 ( -0.682 -0.059 -2.484) 2.576 3.142 ( 0.542 0.654 -1.953) 2.129 3.154 ( 0.803 2.042 -1.285) 2.543 3.170 ( 2.603 1.764 -1.357) 3.425 3.193 ( -0.086 -0.757 -1.617) 1.787 3.205 ( -1.060 0.032 -2.490) 2.707 3.253 ( -2.992 2.199 -0.518) 3.749 3.317 ( 2.396 -0.689 -2.075) 3.243 3.348 ( 0.092 -2.386 -2.495) 3.453 3.414 ( -1.800 0.172 4.092) 4.474 3.421 ( -2.064 -0.939 3.629) 4.280 3.516 ( 1.242 -2.629 -0.113) 2.909 3.536 ( 0.687 0.777 0.202) 1.056 3.559 ( 1.216 3.667 2.096) 4.396 3.603 ( -2.151 1.777 -0.508) 2.836 3.622 ( 0.225 -0.567 0.458) 0.762 3.656 ( -1.715 1.008 0.574) 2.070 3.702 ( 1.695 2.485 1.808) 3.510 3.753 ( -2.107 0.521 0.697) 2.280 3.836 ( 2.948 -1.729 6.167) 7.051 3.878 ( 3.642 -1.801 -2.805) 4.937 3.894 ( 1.475 -1.626 -0.435) 2.238 3.923 ( -2.285 -1.928 1.453) 3.324 3.939 ( -0.945 -0.769 1.943) 2.293 3.989 ( -3.525 -2.596 0.712) 4.435 4.216 ( 1.585 1.818 -1.959) 3.107 4.255 ( -1.462 1.197 -1.268) 2.276 4.340 ( 1.169 -0.794 -1.577) 2.117 4.341 ( 0.774 -1.701 -0.563) 1.952 4.425 ( 1.725 1.008 -0.130) 2.002 4.467 ( -1.554 1.846 -0.002) 2.413 4.523 ( 5.185 -1.817 -0.002) 5.495 4.670 ( -6.965 -4.246 1.209) 8.246 5.733 ( 0.246 1.177 0.005) 1.203 5.748 ( -1.006 1.163 0.398) 1.588 5.780 ( 1.760 -0.257 0.247) 1.796 5.794 ( 0.400 0.069 0.523) 0.662 6.617 ( 2.407 0.527 3.617) 4.376 6.674 ( -1.598 0.190 3.697) 4.032 6.735 ( 0.994 -2.835 2.074) 3.651 6.758 ( -0.634 -1.444 1.440) 2.135 6.908 ( 1.007 -0.051 0.267) 1.043 6.947 ( -2.153 -0.966 1.801) 2.968 7.030 ( 0.599 -4.960 0.695) 5.044 7.039 ( -0.235 -5.327 0.442) 5.350 7.292 ( 1.471 5.544 -0.996) 5.822 7.344 ( -2.802 5.364 -2.643) 6.603 7.391 ( 0.202 1.496 -0.241) 1.528 7.404 ( -1.130 1.761 -0.287) 2.112 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.00 0.40 0.17) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 12.610 1.095) 12.657 0.675 ( 0.000 10.499 4.923) 11.596 0.867 ( 0.000 -4.323 0.446) 4.346 0.911 ( 0.000 -3.163 0.973) 3.309 0.953 ( 0.000 -4.435 -1.085) 4.565 0.988 ( 0.000 -1.095 2.039) 2.315 1.004 ( 0.000 -2.595 1.671) 3.086 1.024 ( 0.000 -4.473 6.583) 7.959 1.079 ( 0.000 4.557 -4.484) 6.393 1.137 ( 0.000 2.017 -4.358) 4.801 1.191 ( 0.000 10.648 5.815) 12.132 1.218 ( 0.000 -1.758 -3.052) 3.522 1.292 ( 0.000 1.716 0.365) 1.754 1.296 ( 0.000 6.422 0.021) 6.422 1.359 ( 0.000 0.676 2.044) 2.153 1.362 ( 0.000 5.860 -1.991) 6.189 1.407 ( 0.000 -1.808 -0.646) 1.920 1.433 ( 0.000 -3.134 -0.681) 3.207 1.506 ( 0.000 -4.963 1.419) 5.161 1.507 ( 0.000 -0.446 -6.319) 6.334 1.572 ( 0.000 -0.519 -4.060) 4.093 1.592 ( 0.000 -5.970 -5.374) 8.033 1.608 ( 0.000 5.025 -2.429) 5.581 1.649 ( 0.000 -0.550 3.939) 3.977 1.710 ( 0.000 -3.511 1.383) 3.774 1.748 ( 0.000 -5.357 0.084) 5.358 1.768 ( 0.000 2.106 -3.503) 4.088 1.794 ( 0.000 -1.827 -0.885) 2.030 1.835 ( 0.000 -1.908 -1.655) 2.526 1.850 ( 0.000 -1.551 -3.430) 3.765 1.944 ( 0.000 1.637 -0.897) 1.867 1.984 ( 0.000 -2.363 -2.765) 3.637 2.068 ( 0.000 3.351 4.287) 5.441 2.082 ( 0.000 2.033 3.781) 4.293 2.111 ( 0.000 2.685 5.022) 5.695 2.144 ( 0.000 1.955 -0.918) 2.160 2.156 ( 0.000 0.792 -1.687) 1.864 2.177 ( 0.000 -3.458 2.904) 4.516 2.272 ( 0.000 3.461 2.099) 4.048 2.337 ( 0.000 -2.067 4.492) 4.945 2.381 ( 0.000 0.810 4.679) 4.748 2.405 ( 0.000 -0.371 2.845) 2.869 2.479 ( 0.000 -1.427 4.542) 4.761 2.516 ( 0.000 -1.462 5.205) 5.407 2.556 ( 0.000 -1.049 1.632) 1.940 2.564 ( 0.000 -0.894 0.976) 1.323 2.648 ( 0.000 0.717 -6.532) 6.571 2.648 ( 0.000 -0.728 -7.043) 7.080 2.713 ( 0.000 2.741 0.412) 2.772 2.720 ( 0.000 0.379 0.745) 0.836 2.725 ( 0.000 -0.247 -0.313) 0.399 2.814 ( 0.000 -5.358 0.376) 5.372 2.818 ( 0.000 5.520 0.473) 5.541 2.872 ( 0.000 0.319 1.355) 1.392 2.926 ( 0.000 1.446 4.353) 4.587 2.961 ( 0.000 -2.232 0.852) 2.389 2.995 ( 0.000 4.250 -7.204) 8.365 3.048 ( 0.000 -1.447 -5.096) 5.297 3.064 ( 0.000 2.892 -6.649) 7.251 3.104 ( 0.000 -0.761 -7.414) 7.453 3.137 ( 0.000 -0.627 -1.639) 1.755 3.139 ( 0.000 -1.938 -1.894) 2.710 3.160 ( 0.000 1.419 -5.706) 5.880 3.202 ( 0.000 3.039 -0.686) 3.116 3.210 ( 0.000 -2.270 -5.697) 6.132 3.257 ( 0.000 -2.583 -1.126) 2.818 3.316 ( 0.000 0.484 1.828) 1.891 3.327 ( 0.000 -0.945 0.235) 0.974 3.438 ( 0.000 0.566 1.350) 1.464 3.440 ( 0.000 1.327 0.299) 1.360 3.500 ( 0.000 -0.976 0.170) 0.991 3.521 ( 0.000 -2.389 -0.076) 2.390 3.624 ( 0.000 1.101 1.692) 2.019 3.647 ( 0.000 0.824 4.073) 4.155 3.655 ( 0.000 0.915 -1.071) 1.409 3.686 ( 0.000 -1.551 -0.161) 1.559 3.690 ( 0.000 6.339 -0.117) 6.340 3.764 ( 0.000 0.371 6.162) 6.173 3.776 ( 0.000 -2.399 0.860) 2.548 3.815 ( 0.000 -3.774 1.886) 4.219 3.844 ( 0.000 4.065 -0.360) 4.081 3.918 ( 0.000 -2.278 -0.724) 2.390 3.944 ( 0.000 -0.939 2.858) 3.008 3.957 ( 0.000 -3.094 1.550) 3.460 4.231 ( 0.000 1.553 -3.708) 4.020 4.270 ( 0.000 -2.441 -2.788) 3.705 4.324 ( 0.000 0.994 -2.283) 2.490 4.328 ( 0.000 0.836 -4.388) 4.467 4.416 ( 0.000 0.886 0.755) 1.164 4.436 ( 0.000 -1.169 1.125) 1.623 4.547 ( 0.000 3.913 1.271) 4.114 4.643 ( 0.000 -6.040 2.034) 6.373 5.747 ( 0.000 0.486 0.651) 0.812 5.749 ( 0.000 0.239 0.791) 0.826 5.784 ( 0.000 0.661 0.812) 1.047 5.789 ( 0.000 0.241 0.372) 0.443 6.606 ( 0.000 1.388 2.667) 3.006 6.638 ( 0.000 -1.829 2.248) 2.898 6.725 ( 0.000 0.489 3.429) 3.463 6.743 ( 0.000 -1.161 1.947) 2.267 6.907 ( 0.000 1.334 -0.050) 1.335 6.952 ( 0.000 -0.197 1.900) 1.910 6.955 ( 0.000 -3.557 0.243) 3.566 6.969 ( 0.000 -1.855 0.519) 1.926 7.360 ( 0.000 3.122 -0.575) 3.174 7.392 ( 0.000 -0.332 -1.059) 1.110 7.432 ( 0.000 2.169 -1.187) 2.473 7.464 ( 0.000 -0.828 -2.455) 2.591 ======================= Grid point 22 (12/24) ======================= q-point: ( 0.33 0.40 0.17) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 3.361 10.903 1.808) 11.551 0.737 ( 3.947 7.267 4.474) 9.403 0.835 ( -2.093 8.369 0.707) 8.656 0.903 ( -2.118 -4.302 -0.789) 4.860 0.920 ( -3.478 -3.702 3.501) 6.169 0.933 ( -2.509 -2.205 2.228) 4.015 0.996 ( 0.920 -4.025 -1.123) 4.279 1.011 ( -1.678 -5.391 -2.897) 6.346 1.125 ( 3.719 3.340 -0.275) 5.006 1.159 ( 2.418 4.847 0.486) 5.439 1.209 ( 1.609 2.164 2.331) 3.565 1.247 ( 2.221 3.859 -2.775) 5.246 1.299 ( -2.610 -1.465 0.285) 3.007 1.310 ( -2.513 6.568 -1.696) 7.234 1.362 ( 1.679 -0.936 0.765) 2.069 1.382 ( 4.033 -0.566 -0.122) 4.074 1.402 ( -0.426 1.754 -1.413) 2.292 1.454 ( -0.729 -3.674 -2.801) 4.677 1.476 ( -0.082 -4.313 -1.717) 4.643 1.517 ( -1.589 -4.164 -3.190) 5.480 1.581 ( 1.368 0.489 -2.314) 2.733 1.594 ( 1.273 -0.895 -6.565) 6.746 1.611 ( 0.426 1.594 -2.783) 3.235 1.655 ( -1.376 -3.112 -0.437) 3.431 1.692 ( 0.856 -0.232 1.539) 1.777 1.746 ( -1.380 1.141 0.033) 1.791 1.773 ( 0.881 -1.399 -1.043) 1.955 1.792 ( 0.007 -1.891 -0.758) 2.037 1.859 ( 1.021 0.477 0.803) 1.384 1.872 ( 2.779 -0.579 -0.830) 2.957 1.919 ( -2.256 0.748 1.025) 2.588 1.955 ( -2.840 -2.450 -0.636) 3.804 2.042 ( -1.023 3.134 3.695) 4.952 2.053 ( -1.933 3.251 3.913) 5.442 2.080 ( -0.870 -0.028 3.154) 3.272 2.096 ( -2.487 -0.300 1.475) 2.907 2.178 ( 2.706 1.172 -0.736) 3.040 2.212 ( 1.588 -1.660 0.711) 2.404 2.252 ( -1.927 0.763 0.265) 2.089 2.275 ( -3.754 -1.411 4.083) 5.723 2.390 ( 1.156 1.017 5.234) 5.456 2.418 ( 0.281 0.460 3.855) 3.893 2.459 ( -1.460 -2.291 4.533) 5.285 2.476 ( -1.937 -2.645 4.119) 5.264 2.605 ( 3.313 1.037 -0.464) 3.503 2.632 ( 4.237 -0.379 -0.298) 4.265 2.659 ( 0.407 -0.071 -4.533) 4.552 2.689 ( 2.221 -0.148 -5.086) 5.552 2.713 ( 0.084 0.766 0.524) 0.932 2.737 ( 2.010 0.470 -0.042) 2.065 2.765 ( -0.679 2.634 -0.766) 2.826 2.786 ( -1.124 3.759 -0.647) 3.976 2.837 ( -0.649 -1.810 1.276) 2.308 2.853 ( 0.971 -1.616 0.242) 1.901 2.889 ( -2.322 -0.606 1.494) 2.827 2.919 ( -2.713 -2.341 0.338) 3.599 3.009 ( 1.104 4.510 -5.719) 7.367 3.037 ( -1.226 4.006 -5.612) 7.003 3.069 ( 1.072 -1.526 -6.316) 6.586 3.095 ( -0.449 -1.532 -4.855) 5.111 3.146 ( 1.131 -0.559 -2.489) 2.791 3.153 ( 0.471 -1.481 -3.628) 3.947 3.173 ( -0.557 0.638 -2.816) 2.940 3.196 ( -2.101 -0.982 -2.291) 3.260 3.228 ( 3.374 3.139 -0.836) 4.684 3.285 ( 2.264 -2.663 -2.843) 4.506 3.295 ( -1.757 1.200 0.105) 2.130 3.311 ( -0.537 -0.923 -0.288) 1.106 3.409 ( -0.898 0.695 2.343) 2.604 3.444 ( -0.711 0.477 2.826) 2.953 3.455 ( -2.070 -0.982 2.021) 3.055 3.510 ( -2.474 -2.937 1.593) 4.158 3.623 ( 1.188 1.414 1.906) 2.653 3.641 ( 1.111 0.739 1.014) 1.676 3.655 ( -0.806 2.931 -0.669) 3.113 3.668 ( -0.154 0.388 -0.632) 0.757 3.748 ( 2.643 2.930 0.789) 4.024 3.789 ( -0.062 2.656 1.186) 2.909 3.815 ( 2.369 -0.394 3.862) 4.548 3.846 ( 2.241 -2.388 -0.252) 3.284 3.854 ( 1.735 -0.911 -0.695) 2.079 3.885 ( -2.424 -1.882 0.896) 3.197 3.908 ( -2.272 -1.550 1.354) 3.066 3.924 ( -2.405 -3.233 0.362) 4.045 4.252 ( 1.456 2.025 -1.653) 2.992 4.288 ( -1.498 1.653 -1.464) 2.668 4.297 ( 1.260 -2.037 -0.691) 2.493 4.323 ( -0.827 -1.332 -1.460) 2.143 4.449 ( 2.485 1.487 -0.212) 2.904 4.483 ( 3.660 -2.003 -0.199) 4.177 4.513 ( -2.587 2.905 0.491) 3.920 4.583 ( -4.349 -4.284 1.061) 6.197 5.757 ( 0.765 1.147 0.470) 1.457 5.772 ( 0.665 0.240 0.474) 0.851 5.776 ( 0.096 0.528 0.671) 0.859 5.792 ( -0.154 -0.471 0.571) 0.756 6.636 ( 2.351 1.473 2.781) 3.929 6.671 ( 2.074 -1.630 2.060) 3.347 6.698 ( -1.952 0.376 3.143) 3.719 6.725 ( -1.632 -1.794 1.959) 3.117 6.916 ( 0.742 1.072 0.255) 1.329 6.938 ( -1.017 0.203 1.108) 1.517 6.956 ( 0.113 -3.093 0.503) 3.136 6.962 ( -0.404 -2.296 0.653) 2.421 7.375 ( 1.289 2.833 -0.867) 3.231 7.397 ( 0.303 0.627 -1.267) 1.446 7.417 ( -1.026 1.221 -0.881) 1.822 7.430 ( -2.023 0.280 -1.413) 2.483 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.000 0.000 13.523) 13.523 0.654 ( 0.000 0.000 10.868) 10.868 0.783 ( 0.000 0.000 0.343) 0.343 0.832 ( 0.000 0.000 1.797) 1.797 0.891 ( 0.000 0.000 -4.645) 4.645 0.900 ( 0.000 0.000 2.688) 2.688 1.028 ( 0.000 0.000 -3.235) 3.235 1.050 ( 0.000 0.000 5.595) 5.595 1.064 ( 0.000 0.000 -1.694) 1.694 1.074 ( 0.000 0.000 0.427) 0.427 1.107 ( 0.000 0.000 1.444) 1.444 1.157 ( 0.000 0.000 -5.448) 5.448 1.196 ( 0.000 0.000 -1.214) 1.214 1.214 ( 0.000 0.000 -4.060) 4.060 1.363 ( 0.000 0.000 -3.750) 3.750 1.378 ( 0.000 0.000 -3.832) 3.832 1.400 ( 0.000 0.000 2.741) 2.741 1.439 ( 0.000 0.000 -4.395) 4.395 1.518 ( 0.000 0.000 -3.804) 3.804 1.523 ( 0.000 0.000 1.822) 1.822 1.583 ( 0.000 0.000 2.671) 2.671 1.602 ( 0.000 0.000 -1.712) 1.712 1.670 ( 0.000 0.000 -1.808) 1.808 1.712 ( 0.000 0.000 0.009) 0.009 1.743 ( 0.000 0.000 -3.326) 3.326 1.748 ( 0.000 0.000 0.451) 0.451 1.794 ( 0.000 0.000 3.487) 3.487 1.827 ( 0.000 0.000 -0.154) 0.154 1.840 ( 0.000 0.000 3.784) 3.784 1.845 ( 0.000 0.000 -1.216) 1.216 1.895 ( 0.000 0.000 1.025) 1.025 1.920 ( 0.000 0.000 -1.425) 1.425 2.010 ( 0.000 0.000 1.812) 1.812 2.071 ( 0.000 0.000 2.531) 2.531 2.075 ( 0.000 0.000 -0.066) 0.066 2.081 ( 0.000 0.000 -0.258) 0.258 2.126 ( 0.000 0.000 -0.568) 0.568 2.248 ( 0.000 0.000 6.125) 6.125 2.314 ( 0.000 0.000 -5.171) 5.171 2.417 ( 0.000 0.000 4.583) 4.583 2.463 ( 0.000 0.000 -1.373) 1.373 2.488 ( 0.000 0.000 -1.359) 1.359 2.499 ( 0.000 0.000 1.847) 1.847 2.520 ( 0.000 0.000 5.838) 5.838 2.526 ( 0.000 0.000 -4.400) 4.400 2.602 ( 0.000 0.000 -5.279) 5.279 2.613 ( 0.000 0.000 5.923) 5.923 2.626 ( 0.000 0.000 -2.640) 2.640 2.664 ( 0.000 0.000 -1.472) 1.472 2.701 ( 0.000 0.000 -4.696) 4.696 2.702 ( 0.000 0.000 2.073) 2.073 2.739 ( 0.000 0.000 -8.173) 8.173 2.789 ( 0.000 0.000 1.618) 1.618 2.836 ( 0.000 0.000 1.289) 1.289 2.868 ( 0.000 0.000 0.553) 0.553 2.900 ( 0.000 0.000 -1.446) 1.446 3.015 ( 0.000 0.000 2.027) 2.027 3.039 ( 0.000 0.000 0.913) 0.913 3.040 ( 0.000 0.000 -5.180) 5.180 3.075 ( 0.000 0.000 1.143) 1.143 3.088 ( 0.000 0.000 0.984) 0.984 3.125 ( 0.000 0.000 0.837) 0.837 3.126 ( 0.000 0.000 -1.282) 1.282 3.151 ( 0.000 0.000 3.230) 3.230 3.169 ( 0.000 0.000 -2.950) 2.950 3.251 ( 0.000 0.000 -1.769) 1.769 3.271 ( 0.000 0.000 -0.272) 0.272 3.325 ( 0.000 0.000 -2.828) 2.828 3.427 ( 0.000 0.000 2.116) 2.116 3.483 ( 0.000 0.000 0.737) 0.737 3.542 ( 0.000 0.000 -1.614) 1.614 3.570 ( 0.000 0.000 -0.494) 0.494 3.584 ( 0.000 0.000 -0.887) 0.887 3.586 ( 0.000 0.000 -0.123) 0.123 3.626 ( 0.000 0.000 3.305) 3.305 3.647 ( 0.000 0.000 0.822) 0.822 3.728 ( 0.000 0.000 3.196) 3.196 3.757 ( 0.000 0.000 -5.228) 5.228 3.759 ( 0.000 0.000 -2.118) 2.118 3.864 ( 0.000 0.000 -2.723) 2.723 3.933 ( 0.000 0.000 5.766) 5.766 3.988 ( 0.000 0.000 6.486) 6.486 4.106 ( 0.000 0.000 0.895) 0.895 4.119 ( 0.000 0.000 -0.538) 0.538 4.191 ( 0.000 0.000 8.494) 8.494 4.193 ( 0.000 0.000 -4.578) 4.578 4.233 ( 0.000 0.000 -4.056) 4.056 4.335 ( 0.000 0.000 0.529) 0.529 4.406 ( 0.000 0.000 1.072) 1.072 4.459 ( 0.000 0.000 -0.710) 0.710 4.534 ( 0.000 0.000 3.688) 3.688 4.763 ( 0.000 0.000 -6.905) 6.905 5.724 ( 0.000 0.000 -0.090) 0.090 5.733 ( 0.000 0.000 -0.500) 0.500 5.776 ( 0.000 0.000 0.576) 0.576 5.780 ( 0.000 0.000 0.519) 0.519 6.657 ( 0.000 0.000 3.438) 3.438 6.717 ( 0.000 0.000 0.768) 0.768 6.813 ( 0.000 0.000 2.226) 2.226 6.823 ( 0.000 0.000 3.107) 3.107 6.908 ( 0.000 0.000 -0.000) 0.000 7.003 ( 0.000 0.000 -2.816) 2.816 7.138 ( 0.000 0.000 0.439) 0.439 7.153 ( 0.000 0.000 -0.180) 0.180 7.184 ( 0.000 0.000 0.727) 0.727 7.223 ( 0.000 0.000 -0.511) 0.511 7.375 ( 0.000 0.000 0.452) 0.452 7.389 ( 0.000 0.000 -0.227) 0.227 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.33 0.00 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -0.498 0.000 10.790) 10.802 0.695 ( 3.713 0.000 10.017) 10.683 0.701 ( -8.316 0.000 7.522) 11.213 0.766 ( -1.791 0.000 3.829) 4.227 0.909 ( 1.691 0.000 -4.331) 4.650 0.980 ( -3.897 0.000 -1.948) 4.357 1.018 ( 4.712 0.000 -1.787) 5.040 1.049 ( 0.037 0.000 -2.328) 2.328 1.052 ( 2.346 0.000 1.190) 2.631 1.063 ( -0.871 0.000 -1.632) 1.850 1.115 ( -0.178 0.000 -0.430) 0.466 1.155 ( 0.737 0.000 -1.928) 2.065 1.195 ( -0.180 0.000 -8.549) 8.551 1.249 ( -3.606 0.000 -6.423) 7.366 1.370 ( 6.790 0.000 2.671) 7.297 1.407 ( 1.938 0.000 1.727) 2.596 1.456 ( 0.848 0.000 -0.359) 0.920 1.457 ( -1.660 0.000 -0.103) 1.663 1.537 ( 3.407 0.000 -1.491) 3.719 1.581 ( -0.956 0.000 -3.492) 3.621 1.603 ( 1.848 0.000 -3.952) 4.363 1.615 ( 2.612 0.000 2.163) 3.391 1.628 ( 1.349 0.000 0.654) 1.499 1.678 ( -2.538 0.000 -0.112) 2.541 1.690 ( -2.772 0.000 -4.433) 5.228 1.705 ( -4.172 0.000 -2.160) 4.698 1.794 ( 0.747 0.000 4.346) 4.410 1.833 ( -1.144 0.000 3.794) 3.963 1.877 ( 1.702 0.000 0.711) 1.844 1.883 ( 1.921 0.000 0.549) 1.998 1.889 ( 0.580 0.000 0.461) 0.741 1.927 ( -1.167 0.000 -1.152) 1.640 2.008 ( 1.232 0.000 0.154) 1.241 2.055 ( -1.726 0.000 -0.674) 1.853 2.071 ( -0.599 0.000 0.887) 1.071 2.088 ( -2.365 0.000 0.393) 2.397 2.112 ( 3.498 0.000 3.220) 4.755 2.204 ( -3.374 0.000 4.531) 5.650 2.329 ( 1.326 0.000 -1.908) 2.324 2.414 ( -4.284 0.000 -1.145) 4.435 2.437 ( 2.353 0.000 2.815) 3.669 2.447 ( -1.499 0.000 0.148) 1.506 2.469 ( -1.904 0.000 0.220) 1.917 2.489 ( -1.088 0.000 3.147) 3.329 2.548 ( 2.516 0.000 1.041) 2.723 2.603 ( 0.033 0.000 -5.274) 5.274 2.629 ( -0.182 0.000 -3.901) 3.905 2.640 ( -3.384 0.000 -3.745) 5.047 2.681 ( 4.426 0.000 3.789) 5.826 2.716 ( 2.956 0.000 -0.784) 3.059 2.746 ( 0.800 0.000 -0.625) 1.015 2.750 ( 0.712 0.000 -5.135) 5.184 2.779 ( -1.373 0.000 -2.154) 2.554 2.784 ( -3.782 0.000 1.814) 4.195 2.875 ( 1.159 0.000 -1.023) 1.546 2.902 ( -0.405 0.000 -1.390) 1.448 3.001 ( 0.533 0.000 3.164) 3.208 3.026 ( -0.481 0.000 3.646) 3.677 3.090 ( 1.394 0.000 -2.807) 3.134 3.092 ( 1.058 0.000 1.559) 1.884 3.112 ( -0.946 0.000 -2.583) 2.751 3.131 ( -1.478 0.000 1.721) 2.268 3.132 ( 3.266 0.000 0.001) 3.266 3.144 ( 2.032 0.000 0.543) 2.103 3.191 ( -1.333 0.000 0.381) 1.387 3.213 ( -2.974 0.000 -1.595) 3.374 3.248 ( 1.743 0.000 -4.479) 4.806 3.300 ( -1.822 0.000 -4.458) 4.816 3.454 ( 1.409 0.000 1.270) 1.897 3.506 ( -0.728 0.000 2.895) 2.985 3.523 ( 0.028 0.000 -0.979) 0.979 3.525 ( 1.292 0.000 1.680) 2.119 3.586 ( -2.817 0.000 2.952) 4.081 3.592 ( -2.212 0.000 0.303) 2.233 3.640 ( 1.838 0.000 1.240) 2.217 3.664 ( 3.360 0.000 -2.541) 4.213 3.697 ( -2.326 0.000 2.886) 3.707 3.733 ( -2.220 0.000 -2.349) 3.232 3.790 ( 2.661 0.000 -5.644) 6.240 3.848 ( -1.661 0.000 -4.310) 4.619 3.973 ( 3.104 0.000 4.618) 5.564 4.027 ( 3.530 0.000 8.765) 9.449 4.052 ( -3.276 0.000 2.638) 4.206 4.126 ( -4.426 0.000 9.406) 10.396 4.154 ( 1.615 0.000 -2.505) 2.980 4.184 ( -0.855 0.000 -4.123) 4.211 4.308 ( 4.141 0.000 -3.589) 5.480 4.352 ( 0.262 0.000 -0.759) 0.803 4.419 ( 1.040 0.000 0.640) 1.221 4.446 ( -1.057 0.000 -0.254) 1.087 4.562 ( 2.960 0.000 1.602) 3.366 4.676 ( -5.997 0.000 -3.702) 7.048 5.720 ( 0.374 0.000 0.332) 0.501 5.740 ( -1.078 0.000 0.111) 1.084 5.779 ( 1.637 0.000 -0.165) 1.645 5.798 ( 0.227 0.000 -0.190) 0.296 6.695 ( 2.957 0.000 3.593) 4.654 6.745 ( 0.965 0.000 2.167) 2.372 6.793 ( -1.802 0.000 1.426) 2.298 6.803 ( -0.949 0.000 1.447) 1.730 6.918 ( 1.334 0.000 0.442) 1.406 6.969 ( -2.533 0.000 -1.123) 2.771 7.142 ( 0.310 0.000 0.311) 0.439 7.150 ( -0.262 0.000 0.001) 0.262 7.183 ( 0.218 0.000 0.364) 0.424 7.202 ( -1.269 0.000 -0.130) 1.275 7.377 ( 0.243 0.000 0.263) 0.358 7.385 ( -0.329 0.000 -0.078) 0.338 ======================= Grid point 33 (15/24) ======================= q-point: ( 0.00 0.20 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.000 2.141 11.704) 11.898 0.697 ( 0.000 3.845 9.049) 9.832 0.808 ( 0.000 2.897 -1.589) 3.304 0.856 ( 0.000 2.869 0.818) 2.983 0.938 ( 0.000 2.890 -4.719) 5.533 0.953 ( 0.000 2.807 -0.557) 2.861 1.040 ( 0.000 0.436 -1.966) 2.013 1.063 ( 0.000 -0.025 1.184) 1.185 1.074 ( 0.000 -1.062 -1.997) 2.261 1.137 ( 0.000 5.091 -0.324) 5.101 1.146 ( 0.000 4.301 -2.085) 4.779 1.180 ( 0.000 1.492 2.130) 2.600 1.198 ( 0.000 2.821 -5.705) 6.364 1.228 ( 0.000 3.567 3.013) 4.669 1.290 ( 0.000 -4.229 -1.394) 4.453 1.341 ( 0.000 -1.409 1.702) 2.210 1.368 ( 0.000 -3.729 -1.470) 4.009 1.469 ( 0.000 -1.971 0.117) 1.975 1.498 ( 0.000 0.203 -0.347) 0.402 1.521 ( 0.000 0.305 -2.477) 2.496 1.536 ( 0.000 -3.247 0.299) 3.261 1.629 ( 0.000 1.546 -2.837) 3.231 1.666 ( 0.000 -4.408 4.747) 6.478 1.673 ( 0.000 -5.194 -3.717) 6.387 1.717 ( 0.000 -2.009 -1.645) 2.596 1.720 ( 0.000 1.160 0.958) 1.505 1.778 ( 0.000 -1.523 -1.238) 1.962 1.784 ( 0.000 -0.088 -1.420) 1.423 1.826 ( 0.000 -0.200 -1.631) 1.644 1.868 ( 0.000 -2.994 0.042) 2.994 1.928 ( 0.000 0.835 -2.362) 2.505 1.930 ( 0.000 2.591 1.002) 2.778 2.043 ( 0.000 4.176 2.886) 5.076 2.087 ( 0.000 1.525 3.305) 3.640 2.099 ( 0.000 2.990 1.391) 3.298 2.118 ( 0.000 3.077 0.694) 3.154 2.147 ( 0.000 2.530 1.738) 3.069 2.304 ( 0.000 -1.817 -1.837) 2.583 2.305 ( 0.000 3.913 5.926) 7.101 2.410 ( 0.000 0.828 2.291) 2.436 2.461 ( 0.000 -0.321 0.428) 0.535 2.469 ( 0.000 -1.304 2.762) 3.054 2.520 ( 0.000 -0.767 -1.022) 1.278 2.529 ( 0.000 0.965 2.673) 2.842 2.552 ( 0.000 0.496 -3.190) 3.228 2.579 ( 0.000 1.042 -3.499) 3.651 2.619 ( 0.000 0.815 4.395) 4.470 2.639 ( 0.000 0.134 0.484) 0.502 2.678 ( 0.000 0.457 -2.948) 2.983 2.722 ( 0.000 3.780 -2.096) 4.322 2.733 ( 0.000 1.408 0.905) 1.673 2.740 ( 0.000 0.733 -5.769) 5.816 2.771 ( 0.000 -0.896 1.601) 1.834 2.805 ( 0.000 -1.549 -0.794) 1.741 2.879 ( 0.000 0.810 -2.744) 2.861 2.882 ( 0.000 -1.394 -1.901) 2.357 2.990 ( 0.000 -2.998 -0.143) 3.002 3.003 ( 0.000 -3.193 -4.926) 5.870 3.005 ( 0.000 -1.496 1.995) 2.494 3.066 ( 0.000 -1.189 0.964) 1.531 3.111 ( 0.000 0.351 0.221) 0.415 3.121 ( 0.000 -0.249 -1.921) 1.937 3.136 ( 0.000 0.612 -0.255) 0.663 3.149 ( 0.000 -1.977 -2.946) 3.549 3.171 ( 0.000 0.641 1.842) 1.950 3.256 ( 0.000 -0.084 -1.451) 1.454 3.299 ( 0.000 2.760 -0.445) 2.796 3.318 ( 0.000 -0.614 -1.974) 2.067 3.436 ( 0.000 0.909 1.550) 1.797 3.476 ( 0.000 -0.816 1.043) 1.325 3.538 ( 0.000 -1.125 0.357) 1.180 3.550 ( 0.000 -0.783 -0.295) 0.837 3.583 ( 0.000 0.772 -1.805) 1.964 3.601 ( 0.000 -0.717 0.147) 0.732 3.612 ( 0.000 2.409 0.121) 2.412 3.699 ( 0.000 3.143 1.013) 3.302 3.718 ( 0.000 -2.245 -2.022) 3.021 3.740 ( 0.000 1.320 2.142) 2.517 3.771 ( 0.000 0.165 -3.098) 3.102 3.860 ( 0.000 -0.467 -1.888) 1.945 3.942 ( 0.000 0.165 3.824) 3.827 3.949 ( 0.000 -3.527 5.454) 6.495 4.052 ( 0.000 -4.400 0.134) 4.402 4.068 ( 0.000 -4.160 2.135) 4.676 4.167 ( 0.000 0.443 -0.137) 0.463 4.246 ( 0.000 0.214 -3.288) 3.295 4.261 ( 0.000 2.962 1.317) 3.242 4.318 ( 0.000 -1.128 0.718) 1.337 4.415 ( 0.000 0.879 1.165) 1.459 4.470 ( 0.000 0.817 -0.453) 0.934 4.526 ( 0.000 -0.359 2.957) 2.979 4.717 ( 0.000 -4.174 -5.285) 6.735 5.738 ( 0.000 1.244 0.159) 1.254 5.744 ( 0.000 1.009 -0.192) 1.027 5.783 ( 0.000 0.603 0.445) 0.750 5.786 ( 0.000 0.548 0.445) 0.706 6.657 ( 0.000 0.020 3.180) 3.180 6.706 ( 0.000 -1.006 1.004) 1.421 6.802 ( 0.000 -0.970 2.049) 2.267 6.811 ( 0.000 -1.135 2.951) 3.162 6.904 ( 0.000 -0.099 0.470) 0.480 6.988 ( 0.000 -1.277 -2.125) 2.480 7.051 ( 0.000 -5.097 1.949) 5.457 7.054 ( 0.000 -4.914 0.905) 4.996 7.270 ( 0.000 5.016 0.146) 5.018 7.318 ( 0.000 4.403 -2.425) 5.027 7.387 ( 0.000 1.103 0.067) 1.105 7.405 ( 0.000 1.295 -0.895) 1.574 ======================= Grid point 34 (16/24) ======================= q-point: ( 0.33 0.20 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.588 4.356 9.202) 10.198 0.714 ( -3.193 4.541 4.242) 6.986 0.788 ( 0.346 4.800 8.226) 9.530 0.820 ( -0.254 3.905 0.905) 4.016 0.941 ( 0.561 2.450 -3.219) 4.084 0.981 ( -1.706 1.530 -0.676) 2.389 1.020 ( 0.627 -1.273 -2.011) 2.461 1.045 ( 0.165 -0.232 0.889) 0.934 1.083 ( 0.730 2.393 -2.296) 3.396 1.120 ( -0.992 4.173 -1.075) 4.422 1.146 ( 0.061 0.382 1.698) 1.741 1.165 ( -0.282 4.549 -0.861) 4.638 1.204 ( 0.370 1.164 -8.457) 8.545 1.238 ( -1.938 0.069 -2.834) 3.434 1.332 ( 3.858 -2.139 -0.363) 4.426 1.372 ( 1.186 -3.226 0.322) 3.452 1.448 ( 5.665 -1.766 0.627) 5.967 1.485 ( 0.208 0.325 -1.056) 1.124 1.504 ( -0.470 -1.987 -2.368) 3.127 1.533 ( 1.738 -4.931 -2.516) 5.802 1.555 ( 0.815 -3.224 0.156) 3.329 1.571 ( -3.814 -5.300 -0.355) 6.539 1.637 ( 0.842 1.671 -2.448) 3.081 1.642 ( -0.948 -2.386 0.328) 2.588 1.685 ( -3.096 0.130 0.417) 3.127 1.698 ( -3.985 0.263 -4.098) 5.722 1.804 ( 4.179 -1.556 2.617) 5.171 1.833 ( 2.054 -1.273 1.035) 2.628 1.847 ( 1.112 1.152 1.243) 2.027 1.872 ( -0.252 -0.516 0.128) 0.588 1.918 ( 0.103 1.620 0.110) 1.627 1.942 ( -0.746 0.774 -0.942) 1.430 2.045 ( 0.295 2.575 2.667) 3.719 2.066 ( -1.627 1.274 2.295) 3.088 2.093 ( -1.238 2.084 1.619) 2.915 2.102 ( -1.362 2.615 0.724) 3.036 2.153 ( 2.725 2.754 2.497) 4.609 2.243 ( -4.253 2.782 4.236) 6.616 2.321 ( 1.679 -1.236 -0.610) 2.172 2.397 ( -3.514 -0.730 0.738) 3.664 2.444 ( 1.095 0.444 2.512) 2.776 2.467 ( -0.005 1.024 3.169) 3.330 2.496 ( 0.147 2.486 -1.682) 3.005 2.542 ( -0.699 3.645 0.114) 3.713 2.550 ( -0.378 -1.561 -0.778) 1.784 2.574 ( 1.521 -0.269 -3.972) 4.262 2.605 ( -1.186 -1.156 -1.096) 1.986 2.636 ( -1.517 1.519 -0.653) 2.244 2.705 ( 2.157 -0.284 -1.291) 2.530 2.727 ( 2.084 1.148 0.760) 2.498 2.749 ( -1.335 -1.147 0.340) 1.792 2.769 ( 0.990 0.956 -3.754) 3.998 2.773 ( 0.329 2.634 -0.274) 2.669 2.799 ( -0.672 1.527 -1.881) 2.514 2.888 ( 0.995 0.763 -2.344) 2.658 2.893 ( 0.639 -0.653 -1.208) 1.514 2.974 ( -0.289 -2.230 2.201) 3.146 2.979 ( -0.392 -2.680 2.026) 3.382 3.035 ( 0.781 -4.349 -2.875) 5.271 3.061 ( -1.260 -3.371 -1.451) 3.881 3.121 ( 0.721 0.303 0.881) 1.178 3.141 ( 0.336 -0.394 0.308) 0.602 3.152 ( 1.500 0.603 -1.127) 1.971 3.165 ( 1.707 1.911 -0.101) 2.564 3.187 ( 0.327 -1.040 -1.075) 1.531 3.233 ( -2.555 1.973 -1.472) 3.548 3.254 ( -0.158 0.739 -2.399) 2.516 3.294 ( -1.755 -0.499 -3.176) 3.663 3.442 ( 0.818 -1.049 0.943) 1.631 3.487 ( -0.266 -1.400 1.292) 1.924 3.504 ( -0.966 -1.856 -0.208) 2.103 3.541 ( -0.179 0.448 0.430) 0.646 3.585 ( -0.760 1.244 0.128) 1.464 3.605 ( -1.148 1.466 0.848) 2.046 3.647 ( 2.216 0.682 1.737) 2.897 3.680 ( 0.192 1.345 0.399) 1.416 3.724 ( -0.632 2.350 1.249) 2.735 3.733 ( -0.558 0.321 -1.869) 1.977 3.790 ( 2.405 0.321 -4.699) 5.288 3.847 ( -1.517 -0.126 -3.506) 3.822 3.956 ( 1.895 -2.052 4.380) 5.194 3.982 ( 2.408 -3.632 5.322) 6.878 4.013 ( -2.425 -3.706 2.194) 4.943 4.048 ( -2.533 -4.925 3.679) 6.649 4.189 ( 1.676 1.954 -0.323) 2.595 4.228 ( -1.640 2.768 0.059) 3.218 4.301 ( 3.094 -0.745 -2.780) 4.226 4.336 ( 0.245 -1.320 -0.511) 1.437 4.431 ( 1.267 1.066 0.641) 1.775 4.462 ( -1.022 1.487 -0.484) 1.869 4.544 ( 2.366 -1.680 1.636) 3.331 4.643 ( -5.233 -3.103 -2.901) 6.740 5.736 ( 0.408 1.507 0.387) 1.608 5.754 ( -0.819 1.242 0.130) 1.494 5.783 ( 1.380 0.350 0.073) 1.425 5.800 ( 0.136 0.169 -0.099) 0.238 6.692 ( 2.787 -0.187 3.292) 4.317 6.736 ( 1.494 -0.881 1.751) 2.465 6.776 ( -2.222 -1.330 2.072) 3.316 6.790 ( -1.183 -1.231 1.474) 2.256 6.916 ( 1.244 -0.013 0.531) 1.353 6.959 ( -2.092 -0.763 -0.728) 2.342 7.052 ( 0.093 -4.939 1.156) 5.073 7.054 ( -0.038 -5.051 0.983) 5.145 7.276 ( 0.593 5.192 -0.377) 5.239 7.299 ( -1.272 5.074 -1.597) 5.470 7.388 ( 0.139 0.873 -0.039) 0.885 7.396 ( -0.513 0.882 -0.381) 1.089 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.00 0.40 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 4.754 5.665) 7.396 0.771 ( 0.000 2.475 3.477) 4.267 0.861 ( 0.000 1.415 -1.733) 2.237 0.901 ( 0.000 -4.531 -0.711) 4.586 0.941 ( 0.000 4.653 -0.044) 4.653 0.990 ( 0.000 0.633 -0.642) 0.902 1.033 ( 0.000 -1.429 0.173) 1.440 1.041 ( 0.000 -0.924 1.039) 1.390 1.089 ( 0.000 3.692 -1.121) 3.859 1.174 ( 0.000 -3.787 5.623) 6.780 1.190 ( 0.000 -1.123 1.319) 1.732 1.192 ( 0.000 -1.567 -3.798) 4.109 1.267 ( 0.000 5.732 -5.900) 8.226 1.296 ( 0.000 5.012 0.119) 5.014 1.304 ( 0.000 3.481 -4.091) 5.372 1.322 ( 0.000 1.415 -4.512) 4.728 1.404 ( 0.000 -3.174 0.267) 3.185 1.405 ( 0.000 2.346 1.561) 2.818 1.451 ( 0.000 -2.704 2.132) 3.444 1.512 ( 0.000 -2.306 -0.842) 2.454 1.542 ( 0.000 -1.619 -0.519) 1.700 1.547 ( 0.000 -4.787 2.036) 5.202 1.562 ( 0.000 0.907 -1.960) 2.159 1.632 ( 0.000 -4.332 -3.600) 5.632 1.688 ( 0.000 2.515 -2.853) 3.803 1.744 ( 0.000 -2.212 -2.801) 3.570 1.785 ( 0.000 1.264 0.872) 1.536 1.786 ( 0.000 0.822 0.010) 0.822 1.812 ( 0.000 -0.416 1.192) 1.262 1.822 ( 0.000 -0.245 -0.896) 0.929 1.936 ( 0.000 0.973 0.898) 1.324 1.966 ( 0.000 -0.218 3.750) 3.756 2.126 ( 0.000 2.923 1.660) 3.361 2.135 ( 0.000 3.105 1.386) 3.401 2.165 ( 0.000 2.918 1.736) 3.395 2.166 ( 0.000 1.032 2.737) 2.925 2.187 ( 0.000 0.901 2.338) 2.505 2.236 ( 0.000 -4.625 2.414) 5.217 2.367 ( 0.000 3.224 6.208) 6.995 2.429 ( 0.000 -2.193 3.582) 4.200 2.454 ( 0.000 1.768 1.218) 2.148 2.459 ( 0.000 0.115 2.383) 2.386 2.527 ( 0.000 1.432 -3.468) 3.752 2.534 ( 0.000 -0.368 -3.366) 3.386 2.555 ( 0.000 1.656 2.601) 3.084 2.585 ( 0.000 -1.730 1.020) 2.008 2.588 ( 0.000 -1.378 2.624) 2.964 2.613 ( 0.000 -3.452 2.937) 4.532 2.718 ( 0.000 0.018 -0.556) 0.556 2.724 ( 0.000 0.091 1.149) 1.153 2.766 ( 0.000 4.826 -0.626) 4.866 2.793 ( 0.000 2.098 -1.688) 2.693 2.807 ( 0.000 1.127 -7.430) 7.515 2.838 ( 0.000 -0.499 -0.155) 0.522 2.873 ( 0.000 4.748 -5.447) 7.226 2.898 ( 0.000 1.347 -5.705) 5.862 2.936 ( 0.000 -2.083 -2.043) 2.918 2.940 ( 0.000 -2.735 -4.743) 5.475 2.963 ( 0.000 -2.173 0.365) 2.203 3.017 ( 0.000 -4.475 -0.389) 4.492 3.098 ( 0.000 -0.188 -0.436) 0.474 3.112 ( 0.000 -0.557 -1.287) 1.402 3.113 ( 0.000 -0.878 -1.762) 1.969 3.130 ( 0.000 -1.254 0.266) 1.282 3.201 ( 0.000 2.212 -0.084) 2.214 3.239 ( 0.000 -1.517 -0.760) 1.697 3.311 ( 0.000 0.099 -1.687) 1.690 3.322 ( 0.000 -0.498 -1.319) 1.410 3.457 ( 0.000 0.904 0.851) 1.241 3.460 ( 0.000 -0.173 0.962) 0.977 3.509 ( 0.000 -0.822 0.902) 1.220 3.527 ( 0.000 -1.915 1.032) 2.175 3.620 ( 0.000 2.051 -0.811) 2.205 3.622 ( 0.000 1.668 -2.392) 2.916 3.675 ( 0.000 3.565 -0.364) 3.584 3.686 ( 0.000 -0.646 -0.981) 1.175 3.719 ( 0.000 -0.088 2.341) 2.342 3.767 ( 0.000 -1.577 -0.861) 1.797 3.807 ( 0.000 5.035 -1.268) 5.192 3.843 ( 0.000 -0.397 -0.563) 0.689 3.877 ( 0.000 -3.277 2.909) 4.382 3.906 ( 0.000 -4.342 -0.082) 4.342 3.989 ( 0.000 -1.030 1.802) 2.075 4.001 ( 0.000 -2.160 2.296) 3.152 4.186 ( 0.000 1.421 -0.217) 1.437 4.222 ( 0.000 -2.103 -1.405) 2.529 4.300 ( 0.000 1.128 0.350) 1.181 4.310 ( 0.000 -0.087 0.097) 0.130 4.438 ( 0.000 1.433 1.499) 2.074 4.466 ( 0.000 -1.261 1.507) 1.964 4.550 ( 0.000 2.934 -0.468) 2.971 4.626 ( 0.000 -4.691 -2.773) 5.449 5.761 ( 0.000 0.838 0.629) 1.047 5.763 ( 0.000 0.640 0.459) 0.787 5.793 ( 0.000 0.351 0.130) 0.374 5.795 ( 0.000 0.226 0.183) 0.291 6.663 ( 0.000 0.688 2.526) 2.617 6.683 ( 0.000 -1.255 1.699) 2.112 6.785 ( 0.000 -0.543 1.856) 1.934 6.788 ( 0.000 -0.883 2.304) 2.467 6.916 ( 0.000 1.582 0.987) 1.865 6.962 ( 0.000 -2.195 -0.056) 2.196 6.977 ( 0.000 -1.774 0.535) 1.853 6.985 ( 0.000 -1.881 1.080) 2.169 7.350 ( 0.000 2.851 -0.254) 2.863 7.369 ( 0.000 0.934 -1.108) 1.449 7.408 ( 0.000 0.886 -0.932) 1.286 7.420 ( 0.000 -0.080 -1.682) 1.684 ======================= Grid point 37 (18/24) ======================= q-point: ( 0.33 0.40 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 2.107 6.196 3.735) 7.535 0.829 ( 1.445 1.880 0.221) 2.381 0.838 ( -2.845 3.103 1.477) 4.461 0.876 ( -0.299 1.831 -1.810) 2.592 0.951 ( 3.063 -1.213 2.222) 3.974 0.969 ( 0.255 -2.926 2.738) 4.015 1.026 ( -1.409 2.078 3.032) 3.936 1.060 ( -2.772 -0.308 4.184) 5.029 1.121 ( 0.892 1.979 0.628) 2.260 1.145 ( 2.496 0.963 -1.639) 3.138 1.167 ( 0.189 0.085 -1.980) 1.990 1.216 ( -0.321 -0.830 -4.535) 4.621 1.264 ( 0.360 5.139 -1.519) 5.371 1.309 ( 0.171 3.334 -2.487) 4.163 1.316 ( -2.139 1.741 -2.735) 3.884 1.321 ( 0.872 -0.975 -5.200) 5.362 1.387 ( 0.207 -3.028 0.001) 3.035 1.429 ( -0.351 -5.302 -2.643) 5.934 1.437 ( -2.643 -2.830 0.435) 3.896 1.465 ( -3.803 -3.466 -1.517) 5.365 1.500 ( 2.616 0.397 -0.729) 2.744 1.554 ( -0.594 2.610 -1.057) 2.878 1.561 ( 2.333 -4.259 -1.446) 5.067 1.625 ( -1.754 -3.935 -1.901) 4.709 1.710 ( 1.380 3.907 0.333) 4.157 1.746 ( -0.930 1.883 -0.716) 2.219 1.790 ( 1.163 -0.227 1.377) 1.817 1.799 ( 0.284 -2.047 0.833) 2.228 1.862 ( 3.350 0.687 -0.328) 3.436 1.873 ( 3.686 -0.143 0.760) 3.766 1.937 ( -0.468 0.777 0.772) 1.191 1.952 ( -1.744 -0.051 1.009) 2.016 2.097 ( -1.926 2.421 1.883) 3.622 2.102 ( -2.636 2.801 1.539) 4.143 2.129 ( -1.580 -0.392 2.042) 2.612 2.139 ( -1.917 0.442 1.464) 2.452 2.206 ( 3.197 3.207 4.168) 6.155 2.271 ( 2.384 -2.680 3.084) 4.731 2.305 ( -3.720 2.760 4.449) 6.422 2.369 ( -4.422 -2.819 3.754) 6.450 2.457 ( 0.811 0.856 0.625) 1.334 2.468 ( 0.356 0.731 1.250) 1.491 2.502 ( -0.746 -2.009 -1.484) 2.607 2.509 ( -0.952 -1.621 -1.091) 2.173 2.591 ( 2.572 1.948 -0.130) 3.229 2.623 ( 1.369 3.812 0.336) 4.064 2.631 ( 1.155 1.158 3.026) 3.440 2.654 ( 2.431 -1.342 1.266) 3.052 2.714 ( -1.355 0.147 -1.476) 2.009 2.727 ( -0.924 2.742 -1.244) 3.150 2.750 ( 0.605 -0.820 -0.339) 1.074 2.774 ( -0.726 1.041 -1.268) 1.794 2.826 ( 1.770 2.915 -1.626) 3.778 2.859 ( -1.129 2.161 -2.996) 3.863 2.875 ( 1.295 -0.882 -0.339) 1.603 2.910 ( 0.529 1.723 -4.272) 4.637 2.920 ( 0.054 -3.570 -1.809) 4.002 2.939 ( 0.030 -1.764 -2.982) 3.465 2.957 ( -0.029 -2.081 -1.294) 2.451 2.990 ( -2.128 -3.546 -2.996) 5.107 3.115 ( 0.943 0.146 -0.214) 0.978 3.126 ( 1.052 -0.570 -0.103) 1.201 3.144 ( 0.536 -0.944 -0.657) 1.269 3.155 ( 0.962 -1.822 -0.501) 2.121 3.208 ( 1.750 2.053 -1.294) 2.992 3.238 ( 0.891 -0.939 -1.920) 2.315 3.281 ( -3.282 0.944 -1.157) 3.606 3.287 ( -2.010 -0.132 -1.739) 2.661 3.430 ( 0.475 0.163 0.118) 0.516 3.452 ( 1.215 -1.996 -0.866) 2.492 3.485 ( -2.843 0.526 0.619) 2.957 3.515 ( -2.705 -2.068 -0.680) 3.472 3.643 ( 0.993 2.134 -0.042) 2.354 3.649 ( 0.498 2.931 -0.140) 2.976 3.664 ( 1.634 0.952 1.348) 2.322 3.689 ( -0.458 -0.733 1.789) 1.987 3.752 ( 2.376 2.236 -0.063) 3.264 3.791 ( 0.330 2.757 -0.470) 2.816 3.801 ( 1.022 1.123 -2.254) 2.718 3.842 ( -0.654 0.141 -1.678) 1.807 3.896 ( 1.642 -3.276 2.881) 4.661 3.904 ( 0.572 -4.662 0.903) 4.783 3.947 ( -2.761 -1.777 2.097) 3.896 3.962 ( -3.160 -3.235 2.381) 5.111 4.228 ( 2.794 1.993 -0.243) 3.440 4.260 ( 1.813 -0.484 -0.926) 2.092 4.287 ( -0.423 0.480 -0.238) 0.682 4.311 ( -0.597 -1.274 -0.250) 1.429 4.458 ( 1.710 1.699 0.871) 2.563 4.488 ( 1.502 -0.334 0.147) 1.545 4.518 ( -1.688 0.891 0.431) 1.957 4.573 ( -3.799 -3.642 -1.522) 5.478 5.767 ( 0.603 1.422 0.494) 1.622 5.779 ( 0.250 0.867 0.115) 0.909 5.787 ( 0.286 0.140 0.441) 0.544 5.799 ( -0.115 -0.442 0.053) 0.460 6.694 ( 2.463 0.540 2.516) 3.562 6.713 ( 2.245 -1.291 1.657) 3.075 6.758 ( -2.414 -0.326 2.355) 3.388 6.765 ( -1.721 -1.016 1.721) 2.638 6.926 ( 0.847 1.252 0.731) 1.679 6.951 ( -1.041 0.126 0.031) 1.049 6.972 ( 0.038 -3.154 0.962) 3.298 6.979 ( -0.410 -2.528 0.858) 2.701 7.358 ( 0.649 2.979 -0.610) 3.109 7.370 ( -0.068 2.051 -1.209) 2.382 7.400 ( -0.481 0.081 -0.688) 0.844 7.404 ( -0.868 -0.248 -0.984) 1.336 ======================= Grid point 45 (19/24) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 0.000 0.000 -4.071) 4.071 0.792 ( 0.000 0.000 4.071) 4.071 0.816 ( 0.000 0.000 -7.408) 7.408 0.816 ( 0.000 0.000 7.408) 7.408 0.909 ( 0.000 0.000 -9.078) 9.078 0.909 ( 0.000 0.000 9.078) 9.078 0.969 ( 0.000 0.000 -8.643) 8.643 0.969 ( 0.000 0.000 8.643) 8.643 1.060 ( 0.000 0.000 -0.881) 0.881 1.060 ( 0.000 0.000 0.881) 0.881 1.099 ( 0.000 0.000 -0.309) 0.309 1.099 ( 0.000 0.000 0.309) 0.309 1.248 ( 0.000 0.000 -2.328) 2.328 1.248 ( 0.000 0.000 2.328) 2.328 1.303 ( 0.000 0.000 -1.849) 1.849 1.303 ( 0.000 0.000 1.849) 1.849 1.418 ( 0.000 0.000 -2.289) 2.289 1.418 ( 0.000 0.000 2.289) 2.289 1.510 ( 0.000 0.000 -4.340) 4.340 1.510 ( 0.000 0.000 4.340) 4.340 1.601 ( 0.000 0.000 -3.328) 3.328 1.601 ( 0.000 0.000 3.328) 3.328 1.663 ( 0.000 0.000 -3.996) 3.996 1.663 ( 0.000 0.000 3.996) 3.996 1.736 ( 0.000 0.000 -0.822) 0.822 1.736 ( 0.000 0.000 0.822) 0.822 1.831 ( 0.000 0.000 -0.583) 0.583 1.831 ( 0.000 0.000 0.583) 0.583 1.845 ( 0.000 0.000 -1.077) 1.077 1.845 ( 0.000 0.000 1.077) 1.077 1.924 ( 0.000 0.000 -0.956) 0.956 1.924 ( 0.000 0.000 0.956) 0.956 2.059 ( 0.000 0.000 -1.912) 1.912 2.059 ( 0.000 0.000 1.912) 1.912 2.100 ( 0.000 0.000 -2.105) 2.105 2.100 ( 0.000 0.000 2.105) 2.105 2.182 ( 0.000 0.000 -7.228) 7.228 2.182 ( 0.000 0.000 7.228) 7.228 2.375 ( 0.000 0.000 -6.188) 6.188 2.375 ( 0.000 0.000 6.188) 6.188 2.475 ( 0.000 0.000 -1.188) 1.188 2.475 ( 0.000 0.000 1.188) 1.188 2.498 ( 0.000 0.000 -0.618) 0.618 2.498 ( 0.000 0.000 0.618) 0.618 2.552 ( 0.000 0.000 -2.405) 2.405 2.552 ( 0.000 0.000 2.405) 2.405 2.621 ( 0.000 0.000 -1.917) 1.917 2.621 ( 0.000 0.000 1.917) 1.917 2.644 ( 0.000 0.000 -0.710) 0.710 2.644 ( 0.000 0.000 0.710) 0.710 2.723 ( 0.000 0.000 -6.436) 6.436 2.723 ( 0.000 0.000 6.436) 6.436 2.816 ( 0.000 0.000 -4.333) 4.333 2.816 ( 0.000 0.000 4.333) 4.333 2.875 ( 0.000 0.000 -0.486) 0.486 2.875 ( 0.000 0.000 0.486) 0.486 3.013 ( 0.000 0.000 -1.848) 1.848 3.013 ( 0.000 0.000 1.848) 1.848 3.078 ( 0.000 0.000 -3.052) 3.052 3.078 ( 0.000 0.000 3.052) 3.052 3.096 ( 0.000 0.000 -0.371) 0.371 3.096 ( 0.000 0.000 0.371) 0.371 3.145 ( 0.000 0.000 -0.813) 0.813 3.145 ( 0.000 0.000 0.813) 0.813 3.209 ( 0.000 0.000 -2.459) 2.459 3.209 ( 0.000 0.000 2.459) 2.459 3.281 ( 0.000 0.000 -1.394) 1.394 3.281 ( 0.000 0.000 1.394) 1.394 3.470 ( 0.000 0.000 -1.874) 1.874 3.470 ( 0.000 0.000 1.874) 1.874 3.533 ( 0.000 0.000 -1.270) 1.270 3.533 ( 0.000 0.000 1.270) 1.270 3.582 ( 0.000 0.000 -0.369) 0.369 3.582 ( 0.000 0.000 0.369) 0.369 3.672 ( 0.000 0.000 -2.855) 2.855 3.672 ( 0.000 0.000 2.855) 2.855 3.700 ( 0.000 0.000 -3.297) 3.297 3.700 ( 0.000 0.000 3.297) 3.297 3.799 ( 0.000 0.000 -3.444) 3.444 3.799 ( 0.000 0.000 3.444) 3.444 4.064 ( 0.000 0.000 -6.223) 6.223 4.064 ( 0.000 0.000 6.223) 6.223 4.123 ( 0.000 0.000 -0.951) 0.951 4.123 ( 0.000 0.000 0.951) 0.951 4.123 ( 0.000 0.000 -6.484) 6.484 4.123 ( 0.000 0.000 6.484) 6.484 4.315 ( 0.000 0.000 -3.420) 3.420 4.315 ( 0.000 0.000 3.420) 3.420 4.435 ( 0.000 0.000 -1.555) 1.555 4.435 ( 0.000 0.000 1.555) 1.555 4.630 ( 0.000 0.000 -5.953) 5.953 4.630 ( 0.000 0.000 5.953) 5.953 5.724 ( 0.000 0.000 -0.221) 0.221 5.724 ( 0.000 0.000 0.221) 0.221 5.784 ( 0.000 0.000 -0.134) 0.134 5.784 ( 0.000 0.000 0.134) 0.134 6.708 ( 0.000 0.000 -1.545) 1.545 6.708 ( 0.000 0.000 1.545) 1.545 6.851 ( 0.000 0.000 -0.976) 0.976 6.851 ( 0.000 0.000 0.976) 0.976 6.937 ( 0.000 0.000 -3.247) 3.247 6.937 ( 0.000 0.000 3.247) 3.247 7.147 ( 0.000 0.000 -0.387) 0.387 7.147 ( 0.000 0.000 0.387) 0.387 7.206 ( 0.000 0.000 -1.163) 1.163 7.206 ( 0.000 0.000 1.163) 1.163 7.383 ( 0.000 0.000 -0.371) 0.371 7.383 ( 0.000 0.000 0.371) 0.371 ======================= Grid point 47 (20/24) ======================= q-point: ( 0.33 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.709 0.000 -7.919) 7.951 0.799 ( -0.709 0.000 7.919) 7.951 0.805 ( 0.806 0.000 -2.963) 3.071 0.805 ( 0.806 0.000 2.963) 3.071 0.909 ( -0.149 0.000 -5.705) 5.707 0.909 ( -0.149 0.000 5.705) 5.707 0.958 ( -0.815 0.000 -6.464) 6.515 0.958 ( -0.815 0.000 6.464) 6.515 1.038 ( -1.191 0.000 -0.926) 1.508 1.038 ( -1.191 0.000 0.926) 1.508 1.103 ( -0.618 0.000 -0.688) 0.925 1.103 ( -0.618 0.000 0.688) 0.925 1.175 ( -0.987 0.000 -2.556) 2.740 1.175 ( -0.987 0.000 2.556) 2.740 1.419 ( 4.018 0.000 -2.208) 4.584 1.419 ( 4.018 0.000 2.208) 4.584 1.447 ( 1.137 0.000 -2.484) 2.732 1.447 ( 1.137 0.000 2.484) 2.732 1.508 ( 1.943 0.000 -3.885) 4.343 1.508 ( 1.943 0.000 3.885) 4.343 1.605 ( -2.414 0.000 -3.262) 4.058 1.605 ( -2.414 0.000 3.262) 4.058 1.668 ( -2.017 0.000 -2.009) 2.847 1.668 ( -2.017 0.000 2.009) 2.847 1.670 ( 0.694 0.000 -1.709) 1.845 1.670 ( 0.694 0.000 1.709) 1.845 1.858 ( 0.627 0.000 -1.297) 1.441 1.858 ( 0.627 0.000 1.297) 1.441 1.883 ( 2.240 0.000 -0.333) 2.265 1.883 ( 2.240 0.000 0.333) 2.265 1.913 ( -0.637 0.000 -0.909) 1.110 1.913 ( -0.637 0.000 0.909) 1.110 2.030 ( -1.506 0.000 -1.469) 2.104 2.030 ( -1.506 0.000 1.469) 2.104 2.093 ( -0.761 0.000 -0.700) 1.034 2.093 ( -0.761 0.000 0.700) 1.034 2.215 ( 2.275 0.000 -5.233) 5.706 2.215 ( 2.275 0.000 5.233) 5.706 2.332 ( -3.460 0.000 -4.649) 5.795 2.332 ( -3.460 0.000 4.649) 5.795 2.473 ( -0.012 0.000 -1.482) 1.482 2.473 ( -0.012 0.000 1.482) 1.482 2.478 ( 0.658 0.000 -2.706) 2.785 2.478 ( 0.658 0.000 2.706) 2.785 2.542 ( -0.633 0.000 -0.763) 0.992 2.542 ( -0.633 0.000 0.763) 0.992 2.640 ( 1.013 0.000 -1.739) 2.012 2.640 ( 1.013 0.000 1.739) 2.012 2.692 ( -1.871 0.000 -4.854) 5.202 2.692 ( -1.871 0.000 4.854) 5.202 2.708 ( 3.248 0.000 -0.340) 3.266 2.708 ( 3.248 0.000 0.340) 3.266 2.778 ( -2.709 0.000 -2.290) 3.547 2.778 ( -2.709 0.000 2.290) 3.547 2.875 ( 0.054 0.000 -1.027) 1.028 2.875 ( 0.054 0.000 1.027) 1.028 3.048 ( 2.213 0.000 -1.517) 2.684 3.048 ( 2.213 0.000 1.517) 2.684 3.095 ( 0.566 0.000 -2.932) 2.986 3.095 ( 0.566 0.000 2.932) 2.986 3.116 ( 1.618 0.000 -0.869) 1.837 3.116 ( 1.618 0.000 0.869) 1.837 3.160 ( 1.482 0.000 -2.111) 2.579 3.160 ( 1.482 0.000 2.111) 2.579 3.175 ( -2.262 0.000 -2.080) 3.073 3.175 ( -2.262 0.000 2.080) 3.073 3.224 ( -3.740 0.000 -2.100) 4.289 3.224 ( -3.740 0.000 2.100) 4.289 3.485 ( 2.325 0.000 -1.737) 2.902 3.485 ( 2.325 0.000 1.737) 2.902 3.572 ( -3.653 0.000 -2.362) 4.350 3.572 ( -3.653 0.000 2.362) 4.350 3.586 ( 3.622 0.000 -3.894) 5.318 3.586 ( 3.622 0.000 3.894) 5.318 3.667 ( -2.619 0.000 -3.767) 4.588 3.667 ( -2.619 0.000 3.767) 4.588 3.681 ( 2.790 0.000 -3.143) 4.203 3.681 ( 2.790 0.000 3.143) 4.203 3.771 ( -2.222 0.000 -3.159) 3.862 3.771 ( -2.222 0.000 3.159) 3.862 4.077 ( 0.856 0.000 -5.035) 5.107 4.077 ( 0.856 0.000 5.035) 5.107 4.109 ( -0.931 0.000 -2.671) 2.829 4.109 ( -0.931 0.000 2.671) 2.829 4.192 ( 4.488 0.000 -6.947) 8.270 4.192 ( 4.488 0.000 6.947) 8.270 4.291 ( -2.257 0.000 -5.508) 5.952 4.291 ( -2.257 0.000 5.508) 5.952 4.435 ( -0.008 0.000 -0.775) 0.775 4.435 ( -0.008 0.000 0.775) 0.775 4.606 ( -1.222 0.000 -2.876) 3.125 4.606 ( -1.222 0.000 2.876) 3.125 5.732 ( 0.392 0.000 -0.775) 0.868 5.732 ( 0.392 0.000 0.775) 0.868 5.786 ( 0.114 0.000 -0.778) 0.786 5.786 ( 0.114 0.000 0.778) 0.786 6.747 ( 2.917 0.000 -1.486) 3.274 6.747 ( 2.917 0.000 1.486) 3.274 6.819 ( -2.617 0.000 -0.327) 2.637 6.819 ( -2.617 0.000 0.327) 2.637 6.936 ( -0.032 0.000 -1.545) 1.546 6.936 ( -0.032 0.000 1.545) 1.546 7.148 ( 0.039 0.000 -0.196) 0.199 7.148 ( 0.039 0.000 0.196) 0.199 7.196 ( -0.555 0.000 -0.568) 0.794 7.196 ( -0.555 0.000 0.568) 0.794 7.382 ( -0.054 0.000 -0.188) 0.195 7.382 ( -0.054 0.000 0.188) 0.195 ======================= Grid point 51 (21/24) ======================= q-point: ( 0.00 0.20 -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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 0.807 -0.439) 0.918 0.786 ( 0.000 0.807 0.439) 0.918 0.866 ( 0.000 1.179 -1.669) 2.043 0.866 ( 0.000 1.179 1.669) 2.043 0.928 ( 0.000 3.823 -3.971) 5.513 0.928 ( 0.000 3.823 3.971) 5.513 0.976 ( 0.000 0.905 -6.733) 6.794 0.976 ( 0.000 0.905 6.733) 6.794 1.070 ( 0.000 -0.038 -1.429) 1.429 1.070 ( 0.000 -0.038 1.429) 1.429 1.133 ( 0.000 3.343 -1.112) 3.523 1.133 ( 0.000 3.343 1.112) 3.523 1.272 ( 0.000 2.404 -4.734) 5.309 1.272 ( 0.000 2.404 4.734) 5.309 1.287 ( 0.000 -1.045 -0.260) 1.077 1.287 ( 0.000 -1.045 0.260) 1.077 1.440 ( 0.000 -0.519 -3.047) 3.091 1.440 ( 0.000 -0.519 3.047) 3.091 1.486 ( 0.000 -0.887 -0.918) 1.276 1.486 ( 0.000 -0.887 0.918) 1.276 1.580 ( 0.000 -0.659 -1.822) 1.937 1.580 ( 0.000 -0.659 1.822) 1.937 1.656 ( 0.000 -3.297 -2.850) 4.358 1.656 ( 0.000 -3.297 2.850) 4.358 1.736 ( 0.000 -0.780 -1.011) 1.277 1.736 ( 0.000 -0.780 1.011) 1.277 1.758 ( 0.000 -2.309 -0.257) 2.324 1.758 ( 0.000 -2.309 0.257) 2.324 1.835 ( 0.000 -2.276 -2.120) 3.111 1.835 ( 0.000 -2.276 2.120) 3.111 1.935 ( 0.000 2.274 -0.993) 2.481 1.935 ( 0.000 2.274 0.993) 2.481 2.097 ( 0.000 2.865 -1.537) 3.251 2.097 ( 0.000 2.865 1.537) 3.251 2.130 ( 0.000 3.043 -1.204) 3.273 2.130 ( 0.000 3.043 1.204) 3.273 2.220 ( 0.000 2.567 -5.439) 6.014 2.220 ( 0.000 2.567 5.439) 6.014 2.419 ( 0.000 3.589 -2.770) 4.534 2.419 ( 0.000 3.589 2.770) 4.534 2.457 ( 0.000 -0.120 -1.939) 1.942 2.457 ( 0.000 -0.120 1.939) 1.942 2.509 ( 0.000 -2.152 -0.105) 2.155 2.509 ( 0.000 -2.152 0.105) 2.155 2.569 ( 0.000 3.928 -4.303) 5.826 2.569 ( 0.000 3.928 4.303) 5.826 2.616 ( 0.000 0.385 -1.141) 1.205 2.616 ( 0.000 0.385 1.141) 1.205 2.683 ( 0.000 1.112 -0.263) 1.142 2.683 ( 0.000 1.112 0.263) 1.142 2.717 ( 0.000 0.616 -4.124) 4.170 2.717 ( 0.000 0.616 4.124) 4.170 2.799 ( 0.000 -1.692 -2.232) 2.801 2.799 ( 0.000 -1.692 2.232) 2.801 2.853 ( 0.000 -1.731 -0.442) 1.787 2.853 ( 0.000 -1.731 0.442) 1.787 2.970 ( 0.000 -3.557 -1.280) 3.780 2.970 ( 0.000 -3.557 1.280) 3.780 3.058 ( 0.000 -1.869 -2.423) 3.060 3.058 ( 0.000 -1.869 2.423) 3.060 3.105 ( 0.000 0.708 -0.531) 0.885 3.105 ( 0.000 0.708 0.531) 0.885 3.128 ( 0.000 -1.679 -0.212) 1.693 3.128 ( 0.000 -1.679 0.212) 1.693 3.219 ( 0.000 0.112 -2.469) 2.472 3.219 ( 0.000 0.112 2.469) 2.472 3.294 ( 0.000 1.076 -0.249) 1.104 3.294 ( 0.000 1.076 0.249) 1.104 3.468 ( 0.000 -0.349 -1.542) 1.581 3.468 ( 0.000 -0.349 1.542) 1.581 3.551 ( 0.000 1.934 -0.185) 1.943 3.551 ( 0.000 1.934 0.185) 1.943 3.566 ( 0.000 -1.131 -0.992) 1.504 3.566 ( 0.000 -1.131 0.992) 1.504 3.656 ( 0.000 -0.962 -3.208) 3.349 3.656 ( 0.000 -0.962 3.208) 3.349 3.721 ( 0.000 1.906 -1.819) 2.635 3.721 ( 0.000 1.906 1.819) 2.635 3.803 ( 0.000 0.074 -3.260) 3.261 3.803 ( 0.000 0.074 3.260) 3.261 4.018 ( 0.000 -5.414 -0.257) 5.420 4.018 ( 0.000 -5.414 0.257) 5.420 4.053 ( 0.000 -2.159 -1.720) 2.760 4.053 ( 0.000 -2.159 1.720) 2.760 4.181 ( 0.000 1.958 -2.533) 3.202 4.181 ( 0.000 1.958 2.533) 3.202 4.312 ( 0.000 -0.213 -1.891) 1.903 4.312 ( 0.000 -0.213 1.891) 1.903 4.446 ( 0.000 1.085 -1.679) 2.000 4.446 ( 0.000 1.085 1.679) 2.000 4.607 ( 0.000 -2.049 -5.069) 5.468 4.607 ( 0.000 -2.049 5.069) 5.468 5.740 ( 0.000 1.415 -0.130) 1.421 5.740 ( 0.000 1.415 0.130) 1.421 5.789 ( 0.000 0.437 -0.138) 0.458 5.789 ( 0.000 0.437 0.138) 0.458 6.703 ( 0.000 -0.469 -1.302) 1.384 6.703 ( 0.000 -0.469 1.302) 1.384 6.835 ( 0.000 -1.432 -0.734) 1.609 6.835 ( 0.000 -1.432 0.734) 1.609 6.936 ( 0.000 0.006 -2.689) 2.689 6.936 ( 0.000 0.006 2.689) 2.689 7.067 ( 0.000 -4.775 -0.153) 4.777 7.067 ( 0.000 -4.775 0.153) 4.777 7.283 ( 0.000 4.525 -1.154) 4.670 7.283 ( 0.000 4.525 1.154) 4.670 7.392 ( 0.000 0.718 -0.424) 0.834 7.392 ( 0.000 0.718 0.424) 0.834 ======================= Grid point 53 (22/24) ======================= q-point: ( 0.33 0.20 -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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -1.388 0.775 -3.769) 4.091 0.795 ( -1.388 0.775 3.769) 4.091 0.822 ( 0.204 0.959 -3.289) 3.432 0.822 ( 0.204 0.959 3.289) 3.432 0.948 ( 2.028 3.601 -1.251) 4.318 0.948 ( 2.028 3.601 1.251) 4.318 1.007 ( -0.450 3.133 -5.669) 6.493 1.007 ( -0.450 3.133 5.669) 6.493 1.081 ( 0.137 3.823 -2.283) 4.455 1.081 ( 0.137 3.823 2.283) 4.455 1.120 ( 0.945 1.753 -0.608) 2.082 1.120 ( 0.945 1.753 0.608) 2.082 1.196 ( -3.794 2.735 -2.575) 5.339 1.196 ( -3.794 2.735 2.575) 5.339 1.342 ( 2.646 -5.422 -1.500) 6.216 1.342 ( 2.646 -5.422 1.500) 6.216 1.460 ( -1.082 -0.068 -0.662) 1.271 1.460 ( -1.082 -0.068 0.662) 1.271 1.493 ( 2.836 -3.135 -1.946) 4.653 1.493 ( 2.836 -3.135 1.946) 4.653 1.571 ( -3.164 -4.825 -1.193) 5.892 1.571 ( -3.164 -4.825 1.193) 5.892 1.621 ( -0.703 -0.510 -2.637) 2.776 1.621 ( -0.703 -0.510 2.637) 2.776 1.684 ( -0.390 0.986 -1.586) 1.908 1.684 ( -0.390 0.986 1.586) 1.908 1.840 ( 2.522 -2.547 -0.824) 3.678 1.840 ( 2.522 -2.547 0.824) 3.678 1.865 ( 2.252 0.257 -1.556) 2.749 1.865 ( 2.252 0.257 1.556) 2.749 1.932 ( -0.857 1.282 -0.707) 1.696 1.932 ( -0.857 1.282 0.707) 1.696 2.092 ( -0.537 2.599 -1.139) 2.888 2.092 ( -0.537 2.599 1.139) 2.888 2.103 ( -1.403 2.947 -0.717) 3.342 2.103 ( -1.403 2.947 0.717) 3.342 2.245 ( 2.325 2.330 -4.830) 5.845 2.245 ( 2.325 2.330 4.830) 5.845 2.352 ( -4.686 1.665 -4.285) 6.564 2.352 ( -4.686 1.665 4.285) 6.564 2.469 ( 1.915 0.498 -1.449) 2.453 2.469 ( 1.915 0.498 1.449) 2.453 2.507 ( -0.406 -1.244 -1.048) 1.677 2.507 ( -0.406 -1.244 1.048) 1.677 2.540 ( -1.555 3.523 -1.212) 4.037 2.540 ( -1.555 3.523 1.212) 4.037 2.637 ( 0.818 0.166 -0.915) 1.239 2.637 ( 0.818 0.166 0.915) 1.239 2.682 ( -1.019 -0.522 -3.524) 3.705 2.682 ( -1.019 -0.522 3.524) 3.705 2.745 ( 2.518 2.805 -0.492) 3.801 2.745 ( 2.518 2.805 0.492) 3.801 2.788 ( -1.038 0.716 -0.925) 1.564 2.788 ( -1.038 0.716 0.925) 1.564 2.864 ( 0.566 -1.068 -0.624) 1.360 2.864 ( 0.566 -1.068 0.624) 1.360 2.992 ( 1.926 -4.481 -0.496) 4.902 2.992 ( 1.926 -4.481 0.496) 4.902 3.041 ( -1.734 -3.632 -1.107) 4.175 3.041 ( -1.734 -3.632 1.107) 4.175 3.137 ( 2.084 0.112 -1.044) 2.334 3.137 ( 2.084 0.112 1.044) 2.334 3.154 ( 2.345 -0.052 -0.644) 2.432 3.154 ( 2.345 -0.052 0.644) 2.432 3.195 ( -1.418 0.505 -2.141) 2.617 3.195 ( -1.418 0.505 2.141) 2.617 3.243 ( -3.846 1.839 -1.090) 4.401 3.243 ( -3.846 1.839 1.090) 4.401 3.466 ( 1.645 -1.815 -1.472) 2.858 3.466 ( 1.645 -1.815 1.472) 2.858 3.536 ( -3.185 -2.458 -1.493) 4.292 3.536 ( -3.185 -2.458 1.493) 4.292 3.597 ( 2.241 1.238 -1.645) 3.043 3.597 ( 2.241 1.238 1.645) 3.043 3.682 ( 0.241 1.328 -0.722) 1.531 3.682 ( 0.241 1.328 0.722) 1.531 3.710 ( 1.705 2.374 -2.008) 3.546 3.710 ( 1.705 2.374 2.008) 3.546 3.778 ( -2.255 0.741 -3.209) 3.992 3.778 ( -2.255 0.741 3.209) 3.992 4.031 ( 0.690 -5.009 -1.833) 5.378 4.031 ( 0.690 -5.009 1.833) 5.378 4.048 ( -0.509 -3.957 -1.605) 4.301 4.048 ( -0.509 -3.957 1.605) 4.301 4.222 ( 3.110 1.662 -3.578) 5.024 4.222 ( 3.110 1.662 3.578) 5.024 4.294 ( -1.745 0.229 -3.588) 3.997 4.294 ( -1.745 0.229 3.588) 3.997 4.447 ( 0.037 1.211 -0.887) 1.502 4.447 ( 0.037 1.211 0.887) 1.502 4.585 ( -1.193 -2.015 -2.510) 3.433 4.585 ( -1.193 -2.015 2.510) 3.433 5.748 ( 0.371 1.388 -0.643) 1.574 5.748 ( 0.371 1.388 0.643) 1.574 5.791 ( 0.104 0.410 -0.660) 0.784 5.791 ( 0.104 0.410 0.660) 0.784 6.738 ( 2.719 -0.730 -1.238) 3.075 6.738 ( 2.719 -0.730 1.238) 3.075 6.805 ( -2.452 -1.220 -0.294) 2.754 6.805 ( -2.452 -1.220 0.294) 2.754 6.934 ( -0.073 -0.038 -1.300) 1.303 6.934 ( -0.073 -0.038 1.300) 1.303 7.066 ( -0.097 -4.793 -0.088) 4.795 7.066 ( -0.097 -4.793 0.088) 4.795 7.278 ( -0.265 4.792 -0.563) 4.833 7.278 ( -0.265 4.792 0.563) 4.833 7.390 ( -0.122 0.582 -0.198) 0.626 7.390 ( -0.122 0.582 0.198) 0.626 ======================= Grid point 57 (23/24) ======================= q-point: ( 0.00 0.40 -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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 1.785 -0.771) 1.944 0.814 ( 0.000 1.785 0.771) 1.944 0.858 ( 0.000 -1.391 -3.599) 3.858 0.858 ( 0.000 -1.391 3.599) 3.858 0.991 ( 0.000 2.306 -2.286) 3.247 0.991 ( 0.000 2.306 2.286) 3.247 1.023 ( 0.000 1.095 -1.120) 1.566 1.023 ( 0.000 1.095 1.120) 1.566 1.074 ( 0.000 1.443 -2.705) 3.066 1.074 ( 0.000 1.443 2.705) 3.066 1.202 ( 0.000 3.068 -1.097) 3.258 1.202 ( 0.000 3.068 1.097) 3.258 1.271 ( 0.000 -0.178 -2.472) 2.479 1.271 ( 0.000 -0.178 2.472) 2.479 1.296 ( 0.000 -0.904 -0.451) 1.010 1.296 ( 0.000 -0.904 0.451) 1.010 1.406 ( 0.000 -0.782 -0.056) 0.784 1.406 ( 0.000 -0.782 0.056) 0.784 1.491 ( 0.000 -0.119 -1.395) 1.400 1.491 ( 0.000 -0.119 1.395) 1.400 1.552 ( 0.000 -3.951 -0.908) 4.054 1.552 ( 0.000 -3.951 0.908) 4.054 1.574 ( 0.000 -0.538 -2.800) 2.851 1.574 ( 0.000 -0.538 2.800) 2.851 1.681 ( 0.000 -2.169 -2.593) 3.381 1.681 ( 0.000 -2.169 2.593) 3.381 1.775 ( 0.000 1.035 -0.102) 1.040 1.775 ( 0.000 1.035 0.102) 1.040 1.814 ( 0.000 -0.462 -0.340) 0.573 1.814 ( 0.000 -0.462 0.340) 0.573 2.005 ( 0.000 3.738 -1.477) 4.019 2.005 ( 0.000 3.738 1.477) 4.019 2.147 ( 0.000 1.935 -0.362) 1.969 2.147 ( 0.000 1.935 0.362) 1.969 2.187 ( 0.000 1.668 -0.321) 1.698 2.187 ( 0.000 1.668 0.321) 1.698 2.244 ( 0.000 -0.080 -1.913) 1.915 2.244 ( 0.000 -0.080 1.913) 1.915 2.455 ( 0.000 -0.499 -1.385) 1.472 2.455 ( 0.000 -0.499 1.385) 1.472 2.478 ( 0.000 1.910 -1.764) 2.600 2.478 ( 0.000 1.910 1.764) 2.600 2.485 ( 0.000 0.031 -1.320) 1.320 2.485 ( 0.000 0.031 1.320) 1.320 2.616 ( 0.000 1.425 -0.644) 1.564 2.616 ( 0.000 1.425 0.644) 1.564 2.651 ( 0.000 -0.598 -1.865) 1.959 2.651 ( 0.000 -0.598 1.865) 1.959 2.669 ( 0.000 1.329 -1.115) 1.734 2.669 ( 0.000 1.329 1.115) 1.734 2.722 ( 0.000 -1.818 -0.561) 1.902 2.722 ( 0.000 -1.818 0.561) 1.902 2.806 ( 0.000 3.220 -0.002) 3.220 2.806 ( 0.000 3.220 0.002) 3.220 2.829 ( 0.000 -0.512 -0.190) 0.546 2.829 ( 0.000 -0.512 0.190) 0.546 2.906 ( 0.000 -2.354 -0.860) 2.506 2.906 ( 0.000 -2.354 0.860) 2.506 2.998 ( 0.000 -3.803 -1.694) 4.163 2.998 ( 0.000 -3.803 1.694) 4.163 3.093 ( 0.000 -0.586 -0.168) 0.609 3.093 ( 0.000 -0.586 0.168) 0.609 3.135 ( 0.000 1.343 -1.553) 2.053 3.135 ( 0.000 1.343 1.553) 2.053 3.209 ( 0.000 -0.875 -1.901) 2.093 3.209 ( 0.000 -0.875 1.901) 2.093 3.292 ( 0.000 -1.011 -0.620) 1.186 3.292 ( 0.000 -1.011 0.620) 1.186 3.468 ( 0.000 0.482 -0.183) 0.516 3.468 ( 0.000 0.482 0.183) 0.516 3.544 ( 0.000 -0.938 -1.781) 2.013 3.544 ( 0.000 -0.938 1.781) 2.013 3.591 ( 0.000 1.065 -1.570) 1.897 3.591 ( 0.000 1.065 1.570) 1.897 3.668 ( 0.000 2.589 -0.044) 2.589 3.668 ( 0.000 2.589 0.044) 2.589 3.752 ( 0.000 -0.683 -0.840) 1.083 3.752 ( 0.000 -0.683 0.840) 1.083 3.810 ( 0.000 2.604 -1.670) 3.094 3.810 ( 0.000 2.604 1.670) 3.094 3.903 ( 0.000 -5.873 -0.319) 5.882 3.903 ( 0.000 -5.873 0.319) 5.882 4.019 ( 0.000 -1.085 -0.594) 1.237 4.019 ( 0.000 -1.085 0.594) 1.237 4.203 ( 0.000 0.456 -1.070) 1.163 4.203 ( 0.000 0.456 1.070) 1.163 4.309 ( 0.000 -0.090 -0.263) 0.278 4.309 ( 0.000 -0.090 0.263) 0.278 4.471 ( 0.000 1.146 -1.302) 1.735 4.471 ( 0.000 1.146 1.302) 1.735 4.565 ( 0.000 -1.720 -2.510) 3.043 4.565 ( 0.000 -1.720 2.510) 3.043 5.768 ( 0.000 1.057 -0.008) 1.057 5.768 ( 0.000 1.057 0.008) 1.057 5.795 ( 0.000 0.060 -0.098) 0.115 5.795 ( 0.000 0.060 0.098) 0.115 6.695 ( 0.000 -0.234 -0.541) 0.589 6.695 ( 0.000 -0.234 0.541) 0.589 6.808 ( 0.000 -0.929 -0.264) 0.966 6.808 ( 0.000 -0.929 0.264) 0.966 6.944 ( 0.000 0.899 -1.460) 1.714 6.944 ( 0.000 0.899 1.460) 1.714 6.991 ( 0.000 -2.859 -0.434) 2.892 6.991 ( 0.000 -2.859 0.434) 2.892 7.352 ( 0.000 2.238 -0.473) 2.287 7.352 ( 0.000 2.238 0.473) 2.287 7.401 ( 0.000 -0.012 -0.246) 0.246 7.401 ( 0.000 -0.012 0.246) 0.246 ======================= Grid point 59 (24/24) ======================= q-point: ( 0.33 0.40 -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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -1.265 1.593 -2.603) 3.304 0.821 ( -1.265 1.593 2.603) 3.304 0.840 ( 0.433 0.243 -0.401) 0.638 0.840 ( 0.433 0.243 0.401) 0.638 1.014 ( 2.955 2.804 -2.138) 4.601 1.014 ( 2.955 2.804 2.139) 4.601 1.060 ( 2.421 1.413 -2.435) 3.713 1.060 ( 2.421 1.413 2.435) 3.713 1.111 ( 1.198 1.263 -1.221) 2.126 1.111 ( 1.198 1.263 1.221) 2.126 1.204 ( -0.657 2.956 -4.493) 5.418 1.204 ( -0.657 2.956 4.493) 5.418 1.231 ( -3.080 -1.256 -3.201) 4.617 1.231 ( -3.080 -1.256 3.201) 4.617 1.268 ( -1.613 0.704 -1.698) 2.445 1.268 ( -1.613 0.704 1.698) 2.445 1.389 ( 0.367 -4.560 -0.751) 4.636 1.389 ( 0.367 -4.560 0.751) 4.636 1.449 ( -4.138 -2.249 -0.530) 4.740 1.449 ( -4.138 -2.249 0.530) 4.740 1.518 ( 0.965 0.391 -1.865) 2.136 1.518 ( 0.965 0.391 1.865) 2.136 1.583 ( 0.075 -2.423 -2.290) 3.335 1.583 ( 0.075 -2.423 2.290) 3.335 1.727 ( 1.753 1.839 -1.090) 2.764 1.727 ( 1.753 1.839 1.090) 2.764 1.804 ( 0.382 -0.938 -0.281) 1.051 1.804 ( 0.382 -0.938 0.281) 1.051 1.865 ( 4.430 -0.164 -0.755) 4.496 1.865 ( 4.430 -0.164 0.755) 4.496 1.963 ( -2.768 1.501 -0.562) 3.199 1.963 ( -2.768 1.501 0.562) 3.199 2.119 ( -2.362 1.889 -0.257) 3.035 2.119 ( -2.362 1.889 0.257) 3.035 2.154 ( -1.324 -0.221 -0.177) 1.354 2.154 ( -1.324 -0.221 0.177) 1.354 2.283 ( 3.292 1.364 -2.078) 4.125 2.283 ( 3.292 1.364 2.078) 4.125 2.383 ( -4.707 1.171 -2.069) 5.273 2.383 ( -4.707 1.171 2.069) 5.273 2.471 ( 0.257 0.020 -0.598) 0.652 2.471 ( 0.257 0.020 0.598) 0.652 2.483 ( -0.447 -0.917 -0.338) 1.075 2.483 ( -0.447 -0.917 0.338) 1.075 2.633 ( 0.900 3.637 -1.817) 4.164 2.633 ( 0.900 3.637 1.817) 4.164 2.657 ( -0.074 1.489 -1.513) 2.124 2.657 ( -0.074 1.489 1.513) 2.124 2.683 ( 0.221 1.785 -2.287) 2.910 2.683 ( 0.221 1.785 2.287) 2.910 2.756 ( 2.016 -2.722 -1.552) 3.726 2.756 ( 2.016 -2.722 1.552) 3.726 2.823 ( 1.089 2.627 -0.107) 2.846 2.823 ( 1.089 2.627 0.107) 2.846 2.850 ( 0.841 0.709 -1.262) 1.673 2.850 ( 0.841 0.709 1.262) 1.673 2.906 ( 1.041 -3.875 -1.249) 4.203 2.906 ( 1.041 -3.875 1.249) 4.203 2.967 ( -2.475 -3.638 -0.545) 4.434 2.967 ( -2.475 -3.638 0.545) 4.434 3.119 ( 1.854 -0.534 -0.581) 2.015 3.119 ( 1.854 -0.534 0.581) 2.015 3.169 ( 0.818 0.672 -2.349) 2.577 3.169 ( 0.818 0.672 2.349) 2.577 3.188 ( 0.511 -0.842 -2.900) 3.063 3.188 ( 0.511 -0.842 2.900) 3.063 3.267 ( -3.044 0.397 -0.231) 3.078 3.267 ( -3.044 0.397 0.231) 3.078 3.434 ( 0.518 -0.920 -0.627) 1.228 3.434 ( 0.518 -0.920 0.627) 1.228 3.496 ( -3.462 -1.307 -0.809) 3.788 3.496 ( -3.462 -1.307 0.809) 3.788 3.644 ( 1.811 2.874 -0.201) 3.403 3.644 ( 1.811 2.874 0.201) 3.403 3.693 ( 1.300 -0.358 -1.195) 1.802 3.693 ( 1.300 -0.358 1.195) 1.802 3.766 ( 1.266 1.947 -1.277) 2.651 3.766 ( 1.266 1.947 1.277) 2.651 3.802 ( -0.663 2.631 -1.755) 3.231 3.802 ( -0.663 2.631 1.755) 3.231 3.918 ( 1.565 -5.671 -0.294) 5.890 3.918 ( 1.565 -5.671 0.294) 5.890 3.979 ( -3.018 -2.498 -0.739) 3.987 3.979 ( -3.018 -2.498 0.739) 3.987 4.242 ( 2.819 0.438 -1.147) 3.074 4.242 ( 2.819 0.438 1.147) 3.074 4.297 ( -1.328 0.066 -1.049) 1.694 4.297 ( -1.328 0.066 1.049) 1.694 4.478 ( 0.465 1.731 -0.978) 2.042 4.478 ( 0.465 1.731 0.978) 2.042 4.540 ( -1.497 -2.210 -1.555) 3.089 4.540 ( -1.497 -2.211 1.555) 3.089 5.776 ( 0.451 1.216 -0.327) 1.337 5.776 ( 0.451 1.216 0.327) 1.337 5.795 ( -0.019 -0.124 -0.352) 0.373 5.795 ( -0.019 -0.124 0.352) 0.373 6.726 ( 2.368 -0.410 -0.500) 2.455 6.726 ( 2.368 -0.410 0.500) 2.455 6.783 ( -2.114 -0.744 -0.118) 2.244 6.783 ( -2.114 -0.744 0.118) 2.244 6.942 ( -0.034 1.094 -0.753) 1.329 6.942 ( -0.034 1.094 0.753) 1.329 6.986 ( -0.232 -3.143 -0.245) 3.161 6.986 ( -0.232 -3.143 0.245) 3.161 7.354 ( 0.138 2.770 -0.278) 2.787 7.354 ( 0.138 2.770 0.278) 2.787 7.393 ( -0.402 -0.456 -0.112) 0.618 7.393 ( -0.402 -0.456 0.112) 0.618 =================== 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 3/9720 10.0 6.013 12.187 11.470 0.000 0.000 0.000 3/9720 20.0 1.465 3.166 2.817 0.000 0.000 0.000 3/9720 30.0 0.777 1.691 1.462 0.000 0.000 0.000 3/9720 40.0 0.532 1.149 0.990 0.000 0.000 0.000 3/9720 50.0 0.410 0.876 0.758 0.000 0.000 -0.000 3/9720 60.0 0.336 0.713 0.619 0.000 0.000 -0.000 3/9720 70.0 0.287 0.604 0.526 0.000 0.000 -0.000 3/9720 80.0 0.251 0.527 0.458 0.000 0.000 -0.000 3/9720 90.0 0.223 0.468 0.407 0.000 0.000 -0.000 3/9720 100.0 0.202 0.423 0.367 0.000 0.000 -0.000 3/9720 110.0 0.184 0.385 0.334 0.000 0.000 -0.000 3/9720 120.0 0.169 0.355 0.307 0.000 0.000 -0.000 3/9720 130.0 0.157 0.329 0.284 0.000 0.000 -0.000 3/9720 140.0 0.146 0.307 0.264 0.000 0.000 -0.000 3/9720 150.0 0.137 0.287 0.247 0.000 0.000 -0.000 3/9720 160.0 0.129 0.270 0.232 0.000 0.000 -0.000 3/9720 170.0 0.121 0.255 0.219 0.000 0.000 -0.000 3/9720 180.0 0.115 0.242 0.207 0.000 0.000 -0.000 3/9720 190.0 0.109 0.230 0.196 0.000 0.000 -0.000 3/9720 200.0 0.104 0.219 0.187 0.000 0.000 -0.000 3/9720 210.0 0.099 0.209 0.178 0.000 0.000 -0.000 3/9720 220.0 0.095 0.200 0.170 0.000 0.000 -0.000 3/9720 230.0 0.091 0.192 0.163 0.000 0.000 -0.000 3/9720 240.0 0.087 0.185 0.156 0.000 0.000 -0.000 3/9720 250.0 0.084 0.178 0.150 0.000 0.000 -0.000 3/9720 260.0 0.081 0.171 0.145 0.000 0.000 -0.000 3/9720 270.0 0.078 0.165 0.140 0.000 0.000 -0.000 3/9720 280.0 0.075 0.160 0.135 0.000 0.000 -0.000 3/9720 290.0 0.073 0.154 0.130 0.000 0.000 -0.000 3/9720 300.0 0.070 0.149 0.126 0.000 0.000 -0.000 3/9720 310.0 0.068 0.145 0.122 0.000 0.000 -0.000 3/9720 320.0 0.066 0.140 0.118 0.000 0.000 -0.000 3/9720 330.0 0.064 0.136 0.115 0.000 0.000 -0.000 3/9720 340.0 0.062 0.133 0.111 0.000 0.000 -0.000 3/9720 350.0 0.061 0.129 0.108 0.000 0.000 -0.000 3/9720 360.0 0.059 0.125 0.105 0.000 0.000 -0.000 3/9720 370.0 0.057 0.122 0.103 0.000 0.000 -0.000 3/9720 380.0 0.056 0.119 0.100 0.000 0.000 -0.000 3/9720 390.0 0.055 0.116 0.098 0.000 0.000 -0.000 3/9720 400.0 0.053 0.113 0.095 0.000 0.000 -0.000 3/9720 410.0 0.052 0.111 0.093 0.000 0.000 -0.000 3/9720 420.0 0.051 0.108 0.091 0.000 0.000 -0.000 3/9720 430.0 0.050 0.106 0.089 0.000 0.000 -0.000 3/9720 440.0 0.049 0.103 0.087 0.000 0.000 -0.000 3/9720 450.0 0.047 0.101 0.085 0.000 0.000 -0.000 3/9720 460.0 0.046 0.099 0.083 0.000 0.000 -0.000 3/9720 470.0 0.046 0.097 0.081 0.000 0.000 -0.000 3/9720 480.0 0.045 0.095 0.080 0.000 0.000 -0.000 3/9720 490.0 0.044 0.093 0.078 0.000 0.000 -0.000 3/9720 500.0 0.043 0.091 0.076 0.000 0.000 -0.000 3/9720 510.0 0.042 0.090 0.075 0.000 0.000 -0.000 3/9720 520.0 0.041 0.088 0.074 0.000 0.000 -0.000 3/9720 530.0 0.041 0.086 0.072 0.000 0.000 -0.000 3/9720 540.0 0.040 0.085 0.071 0.000 0.000 -0.000 3/9720 550.0 0.039 0.083 0.070 0.000 0.000 -0.000 3/9720 560.0 0.038 0.082 0.068 0.000 0.000 -0.000 3/9720 570.0 0.038 0.081 0.067 0.000 0.000 -0.000 3/9720 580.0 0.037 0.079 0.066 0.000 0.000 -0.000 3/9720 590.0 0.036 0.078 0.065 0.000 0.000 -0.000 3/9720 600.0 0.036 0.077 0.064 0.000 0.000 -0.000 3/9720 610.0 0.035 0.075 0.063 0.000 0.000 -0.000 3/9720 620.0 0.035 0.074 0.062 0.000 0.000 -0.000 3/9720 630.0 0.034 0.073 0.061 0.000 0.000 -0.000 3/9720 640.0 0.034 0.072 0.060 0.000 0.000 -0.000 3/9720 650.0 0.033 0.071 0.059 0.000 0.000 -0.000 3/9720 660.0 0.033 0.070 0.058 0.000 0.000 -0.000 3/9720 670.0 0.032 0.069 0.057 0.000 0.000 -0.000 3/9720 680.0 0.032 0.068 0.057 0.000 0.000 -0.000 3/9720 690.0 0.031 0.067 0.056 0.000 0.000 -0.000 3/9720 700.0 0.031 0.066 0.055 0.000 0.000 -0.000 3/9720 710.0 0.030 0.065 0.054 0.000 0.000 -0.000 3/9720 720.0 0.030 0.064 0.053 0.000 0.000 -0.000 3/9720 730.0 0.030 0.063 0.053 0.000 0.000 -0.000 3/9720 740.0 0.029 0.062 0.052 0.000 0.000 -0.000 3/9720 750.0 0.029 0.062 0.051 0.000 0.000 -0.000 3/9720 760.0 0.028 0.061 0.051 0.000 0.000 -0.000 3/9720 770.0 0.028 0.060 0.050 0.000 0.000 -0.000 3/9720 780.0 0.028 0.059 0.049 0.000 0.000 -0.000 3/9720 790.0 0.027 0.059 0.049 0.000 0.000 -0.000 3/9720 800.0 0.027 0.058 0.048 0.000 0.000 -0.000 3/9720 810.0 0.027 0.057 0.048 0.000 0.000 -0.000 3/9720 820.0 0.026 0.057 0.047 0.000 0.000 -0.000 3/9720 830.0 0.026 0.056 0.046 0.000 0.000 -0.000 3/9720 840.0 0.026 0.055 0.046 0.000 0.000 -0.000 3/9720 850.0 0.026 0.055 0.045 0.000 0.000 -0.000 3/9720 860.0 0.025 0.054 0.045 0.000 0.000 -0.000 3/9720 870.0 0.025 0.053 0.044 0.000 0.000 -0.000 3/9720 880.0 0.025 0.053 0.044 0.000 0.000 -0.000 3/9720 890.0 0.024 0.052 0.043 0.000 0.000 -0.000 3/9720 900.0 0.024 0.052 0.043 0.000 0.000 -0.000 3/9720 910.0 0.024 0.051 0.042 0.000 0.000 -0.000 3/9720 920.0 0.024 0.050 0.042 0.000 0.000 -0.000 3/9720 930.0 0.023 0.050 0.042 0.000 0.000 -0.000 3/9720 940.0 0.023 0.049 0.041 0.000 0.000 -0.000 3/9720 950.0 0.023 0.049 0.041 0.000 0.000 -0.000 3/9720 960.0 0.023 0.048 0.040 0.000 0.000 -0.000 3/9720 970.0 0.022 0.048 0.040 0.000 0.000 -0.000 3/9720 980.0 0.022 0.047 0.039 0.000 0.000 -0.000 3/9720 990.0 0.022 0.047 0.039 0.000 0.000 -0.000 3/9720 1000.0 0.022 0.047 0.039 0.000 0.000 -0.000 3/9720 Thermal conductivity related properties were written into "kappa-m356.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:12:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|