----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:52:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.892638053777683 0.000000000000000 0.000000000000000 b 0.000000000000000 7.729360099999998 0.000000000000000 c -1.501426491522951 0.000000000000000 15.774479421692355 Atomic positions (fractional): *1 Tl 0.74340283001489 0.98063954173462 0.13875067037780 204.383 2 Tl 0.25659716998511 0.01936045826538 0.86124932962220 204.383 3 Tl 0.25659716998511 0.48063954173462 0.36124932962220 204.383 4 Tl 0.74340283001489 0.51936045826538 0.63875067037780 204.383 *5 Ga 0.75506517504055 0.86619948066692 0.85988160741683 69.723 6 Ga 0.75506517504055 0.63380051933308 0.35988160741683 69.723 7 Ga 0.24493482495945 0.36619948066692 0.64011839258317 69.723 8 Ga 0.24493482495945 0.13380051933308 0.14011839258317 69.723 *9 I 0.99590179552667 0.65547035517898 0.83433932390448 126.904 *10 I 0.13809674660168 0.83927239916365 0.08329617597416 126.904 *11 I 0.56903495998100 0.76562653093650 0.46775861133613 126.904 *12 I 0.57386381758931 0.58942322628926 0.21849301036422 126.904 13 I 0.00409820447333 0.34452964482102 0.16566067609551 126.904 14 I 0.42613618241069 0.41057677371074 0.78150698963579 126.904 15 I 0.86190325339832 0.33927239916365 0.41670382402584 126.904 16 I 0.43096504001900 0.23437346906350 0.53224138866387 126.904 17 I 0.86190325339832 0.16072760083635 0.91670382402584 126.904 18 I 0.56903495998100 0.73437346906350 0.96775861133613 126.904 19 I 0.13809674660168 0.66072760083635 0.58329617597416 126.904 20 I 0.42613618241069 0.08942322628926 0.28150698963579 126.904 21 I 0.00409820447333 0.15547035517898 0.66566067609552 126.904 22 I 0.99590179552667 0.84452964482102 0.33433932390449 126.904 23 I 0.57386381758931 0.91057677371074 0.71849301036421 126.904 24 I 0.43096504001900 0.26562653093650 0.03224138866387 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.892638053777683 0.000000000000000 0.000000000000000 b 0.000000000000000 7.729360099999999 0.000000000000000 c -1.501426491522951 0.000000000000000 15.774479421692355 Atomic positions (fractional): *1 Tl 0.74340283001489 0.98063954173462 0.13875067037780 204.383 > 1 2 Tl 0.25659716998511 0.01936045826538 0.86124932962220 204.383 > 2 3 Tl 0.25659716998511 0.48063954173462 0.36124932962220 204.383 > 3 4 Tl 0.74340283001489 0.51936045826538 0.63875067037780 204.383 > 4 *5 Ga 0.75506517504055 0.86619948066692 0.85988160741683 69.723 > 5 6 Ga 0.75506517504055 0.63380051933308 0.35988160741683 69.723 > 6 7 Ga 0.24493482495945 0.36619948066692 0.64011839258317 69.723 > 7 8 Ga 0.24493482495945 0.13380051933308 0.14011839258317 69.723 > 8 *9 I 0.99590179552667 0.65547035517898 0.83433932390448 126.904 > 9 *10 I 0.13809674660168 0.83927239916365 0.08329617597416 126.904 > 10 *11 I 0.56903495998100 0.76562653093650 0.46775861133613 126.904 > 11 *12 I 0.57386381758931 0.58942322628926 0.21849301036422 126.904 > 12 13 I 0.00409820447333 0.34452964482102 0.16566067609551 126.904 > 13 14 I 0.42613618241069 0.41057677371074 0.78150698963579 126.904 > 14 15 I 0.86190325339832 0.33927239916365 0.41670382402584 126.904 > 15 16 I 0.43096504001900 0.23437346906350 0.53224138866387 126.904 > 16 17 I 0.86190325339832 0.16072760083635 0.91670382402584 126.904 > 17 18 I 0.56903495998100 0.73437346906350 0.96775861133613 126.904 > 18 19 I 0.13809674660168 0.66072760083635 0.58329617597416 126.904 > 19 20 I 0.42613618241069 0.08942322628926 0.28150698963579 126.904 > 20 21 I 0.00409820447333 0.15547035517898 0.66566067609552 126.904 > 21 22 I 0.99590179552667 0.84452964482102 0.33433932390449 126.904 > 22 23 I 0.57386381758931 0.91057677371074 0.71849301036421 126.904 > 23 24 I 0.43096504001900 0.26562653093650 0.03224138866387 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.785276107555365 0.000000000000000 0.000000000000000 b 0.000000000000000 23.188080299999996 0.000000000000000 c -1.501426491522951 0.000000000000000 15.774479421692355 Atomic positions (fractional): *1 Tl 0.37170141500745 0.32687984724487 0.13875067037780 204.383 > 1 2 Tl 0.87170141500745 0.32687984724487 0.13875067037780 204.383 > 1 3 Tl 0.37170141500745 0.66021318057821 0.13875067037780 204.383 > 1 4 Tl 0.87170141500745 0.66021318057821 0.13875067037780 204.383 > 1 5 Tl 0.37170141500745 0.99354651391154 0.13875067037780 204.383 > 1 6 Tl 0.87170141500745 0.99354651391154 0.13875067037780 204.383 > 1 7 Tl 0.12829858499255 0.00645348608846 0.86124932962220 204.383 > 2 8 Tl 0.62829858499255 0.00645348608846 0.86124932962220 204.383 > 2 9 Tl 0.12829858499255 0.33978681942179 0.86124932962220 204.383 > 2 10 Tl 0.62829858499255 0.33978681942179 0.86124932962220 204.383 > 2 11 Tl 0.12829858499255 0.67312015275513 0.86124932962220 204.383 > 2 12 Tl 0.62829858499255 0.67312015275513 0.86124932962220 204.383 > 2 13 Tl 0.12829858499255 0.16021318057821 0.36124932962220 204.383 > 3 14 Tl 0.62829858499255 0.16021318057821 0.36124932962220 204.383 > 3 15 Tl 0.12829858499255 0.49354651391154 0.36124932962220 204.383 > 3 16 Tl 0.62829858499255 0.49354651391154 0.36124932962220 204.383 > 3 17 Tl 0.12829858499255 0.82687984724487 0.36124932962220 204.383 > 3 18 Tl 0.62829858499255 0.82687984724487 0.36124932962220 204.383 > 3 19 Tl 0.37170141500745 0.17312015275513 0.63875067037780 204.383 > 4 20 Tl 0.87170141500745 0.17312015275513 0.63875067037780 204.383 > 4 21 Tl 0.37170141500745 0.50645348608846 0.63875067037780 204.383 > 4 22 Tl 0.87170141500745 0.50645348608846 0.63875067037780 204.383 > 4 23 Tl 0.37170141500745 0.83978681942179 0.63875067037780 204.383 > 4 24 Tl 0.87170141500745 0.83978681942179 0.63875067037780 204.383 > 4 *25 Ga 0.37753258752028 0.28873316022231 0.85988160741683 69.723 > 5 26 Ga 0.87753258752028 0.28873316022231 0.85988160741683 69.723 > 5 27 Ga 0.37753258752028 0.62206649355564 0.85988160741683 69.723 > 5 28 Ga 0.87753258752028 0.62206649355564 0.85988160741683 69.723 > 5 29 Ga 0.37753258752028 0.95539982688897 0.85988160741683 69.723 > 5 30 Ga 0.87753258752028 0.95539982688897 0.85988160741683 69.723 > 5 31 Ga 0.37753258752028 0.21126683977769 0.35988160741683 69.723 > 6 32 Ga 0.87753258752028 0.21126683977769 0.35988160741683 69.723 > 6 33 Ga 0.37753258752028 0.54460017311103 0.35988160741683 69.723 > 6 34 Ga 0.87753258752028 0.54460017311103 0.35988160741683 69.723 > 6 35 Ga 0.37753258752028 0.87793350644436 0.35988160741683 69.723 > 6 36 Ga 0.87753258752028 0.87793350644436 0.35988160741683 69.723 > 6 37 Ga 0.12246741247972 0.12206649355564 0.64011839258317 69.723 > 7 38 Ga 0.62246741247972 0.12206649355564 0.64011839258317 69.723 > 7 39 Ga 0.12246741247972 0.45539982688897 0.64011839258317 69.723 > 7 40 Ga 0.62246741247972 0.45539982688897 0.64011839258317 69.723 > 7 41 Ga 0.12246741247972 0.78873316022231 0.64011839258317 69.723 > 7 42 Ga 0.62246741247972 0.78873316022231 0.64011839258317 69.723 > 7 43 Ga 0.12246741247972 0.04460017311103 0.14011839258317 69.723 > 8 44 Ga 0.62246741247972 0.04460017311103 0.14011839258317 69.723 > 8 45 Ga 0.12246741247972 0.37793350644436 0.14011839258317 69.723 > 8 46 Ga 0.62246741247972 0.37793350644436 0.14011839258317 69.723 > 8 47 Ga 0.12246741247972 0.71126683977769 0.14011839258317 69.723 > 8 48 Ga 0.62246741247972 0.71126683977769 0.14011839258317 69.723 > 8 *49 I 0.49795089776334 0.21849011839299 0.83433932390448 126.904 > 9 50 I 0.99795089776334 0.21849011839299 0.83433932390448 126.904 > 9 51 I 0.49795089776334 0.55182345172633 0.83433932390448 126.904 > 9 52 I 0.99795089776334 0.55182345172633 0.83433932390448 126.904 > 9 53 I 0.49795089776334 0.88515678505966 0.83433932390448 126.904 > 9 54 I 0.99795089776334 0.88515678505966 0.83433932390448 126.904 > 9 *55 I 0.06904837330084 0.27975746638788 0.08329617597416 126.904 > 10 56 I 0.56904837330084 0.27975746638788 0.08329617597416 126.904 > 10 57 I 0.06904837330084 0.61309079972121 0.08329617597416 126.904 > 10 58 I 0.56904837330084 0.61309079972121 0.08329617597416 126.904 > 10 59 I 0.06904837330084 0.94642413305455 0.08329617597416 126.904 > 10 60 I 0.56904837330084 0.94642413305455 0.08329617597416 126.904 > 10 *61 I 0.28451747999050 0.25520884364550 0.46775861133613 126.904 > 11 62 I 0.78451747999050 0.25520884364550 0.46775861133613 126.904 > 11 63 I 0.28451747999050 0.58854217697883 0.46775861133613 126.904 > 11 64 I 0.78451747999050 0.58854217697883 0.46775861133613 126.904 > 11 65 I 0.28451747999050 0.92187551031217 0.46775861133613 126.904 > 11 66 I 0.78451747999050 0.92187551031217 0.46775861133613 126.904 > 11 *67 I 0.28693190879466 0.19647440876309 0.21849301036422 126.904 > 12 68 I 0.78693190879466 0.19647440876309 0.21849301036422 126.904 > 12 69 I 0.28693190879466 0.52980774209642 0.21849301036422 126.904 > 12 70 I 0.78693190879466 0.52980774209642 0.21849301036422 126.904 > 12 71 I 0.28693190879466 0.86314107542975 0.21849301036422 126.904 > 12 72 I 0.78693190879466 0.86314107542975 0.21849301036422 126.904 > 12 73 I 0.00204910223666 0.11484321494034 0.16566067609551 126.904 > 13 74 I 0.50204910223666 0.11484321494034 0.16566067609551 126.904 > 13 75 I 0.00204910223666 0.44817654827367 0.16566067609551 126.904 > 13 76 I 0.50204910223666 0.44817654827367 0.16566067609551 126.904 > 13 77 I 0.00204910223666 0.78150988160701 0.16566067609551 126.904 > 13 78 I 0.50204910223666 0.78150988160701 0.16566067609551 126.904 > 13 79 I 0.21306809120534 0.13685892457025 0.78150698963579 126.904 > 14 80 I 0.71306809120534 0.13685892457025 0.78150698963579 126.904 > 14 81 I 0.21306809120534 0.47019225790358 0.78150698963579 126.904 > 14 82 I 0.71306809120534 0.47019225790358 0.78150698963579 126.904 > 14 83 I 0.21306809120534 0.80352559123691 0.78150698963579 126.904 > 14 84 I 0.71306809120534 0.80352559123691 0.78150698963579 126.904 > 14 85 I 0.43095162669916 0.11309079972122 0.41670382402584 126.904 > 15 86 I 0.93095162669916 0.11309079972122 0.41670382402584 126.904 > 15 87 I 0.43095162669916 0.44642413305455 0.41670382402584 126.904 > 15 88 I 0.93095162669916 0.44642413305455 0.41670382402584 126.904 > 15 89 I 0.43095162669916 0.77975746638788 0.41670382402584 126.904 > 15 90 I 0.93095162669916 0.77975746638788 0.41670382402584 126.904 > 15 91 I 0.21548252000950 0.07812448968783 0.53224138866387 126.904 > 16 92 I 0.71548252000950 0.07812448968783 0.53224138866387 126.904 > 16 93 I 0.21548252000950 0.41145782302117 0.53224138866387 126.904 > 16 94 I 0.71548252000950 0.41145782302117 0.53224138866387 126.904 > 16 95 I 0.21548252000950 0.74479115635450 0.53224138866387 126.904 > 16 96 I 0.71548252000950 0.74479115635450 0.53224138866387 126.904 > 16 97 I 0.43095162669916 0.05357586694545 0.91670382402584 126.904 > 17 98 I 0.93095162669916 0.05357586694545 0.91670382402584 126.904 > 17 99 I 0.43095162669916 0.38690920027878 0.91670382402584 126.904 > 17 100 I 0.93095162669916 0.38690920027878 0.91670382402584 126.904 > 17 101 I 0.43095162669916 0.72024253361212 0.91670382402584 126.904 > 17 102 I 0.93095162669916 0.72024253361212 0.91670382402584 126.904 > 17 103 I 0.28451747999050 0.24479115635450 0.96775861133613 126.904 > 18 104 I 0.78451747999050 0.24479115635450 0.96775861133613 126.904 > 18 105 I 0.28451747999050 0.57812448968783 0.96775861133613 126.904 > 18 106 I 0.78451747999050 0.57812448968783 0.96775861133613 126.904 > 18 107 I 0.28451747999050 0.91145782302117 0.96775861133613 126.904 > 18 108 I 0.78451747999050 0.91145782302117 0.96775861133613 126.904 > 18 109 I 0.06904837330084 0.22024253361212 0.58329617597416 126.904 > 19 110 I 0.56904837330084 0.22024253361212 0.58329617597416 126.904 > 19 111 I 0.06904837330084 0.55357586694545 0.58329617597416 126.904 > 19 112 I 0.56904837330084 0.55357586694545 0.58329617597416 126.904 > 19 113 I 0.06904837330084 0.88690920027878 0.58329617597416 126.904 > 19 114 I 0.56904837330084 0.88690920027878 0.58329617597416 126.904 > 19 115 I 0.21306809120534 0.02980774209642 0.28150698963579 126.904 > 20 116 I 0.71306809120534 0.02980774209642 0.28150698963579 126.904 > 20 117 I 0.21306809120534 0.36314107542975 0.28150698963579 126.904 > 20 118 I 0.71306809120534 0.36314107542975 0.28150698963579 126.904 > 20 119 I 0.21306809120534 0.69647440876309 0.28150698963579 126.904 > 20 120 I 0.71306809120534 0.69647440876309 0.28150698963579 126.904 > 20 121 I 0.00204910223666 0.05182345172633 0.66566067609552 126.904 > 21 122 I 0.50204910223666 0.05182345172633 0.66566067609552 126.904 > 21 123 I 0.00204910223666 0.38515678505966 0.66566067609552 126.904 > 21 124 I 0.50204910223666 0.38515678505966 0.66566067609552 126.904 > 21 125 I 0.00204910223666 0.71849011839299 0.66566067609552 126.904 > 21 126 I 0.50204910223666 0.71849011839299 0.66566067609552 126.904 > 21 127 I 0.49795089776334 0.28150988160701 0.33433932390449 126.904 > 22 128 I 0.99795089776334 0.28150988160701 0.33433932390449 126.904 > 22 129 I 0.49795089776334 0.61484321494034 0.33433932390449 126.904 > 22 130 I 0.99795089776334 0.61484321494034 0.33433932390449 126.904 > 22 131 I 0.49795089776334 0.94817654827367 0.33433932390449 126.904 > 22 132 I 0.99795089776334 0.94817654827367 0.33433932390449 126.904 > 22 133 I 0.28693190879466 0.30352559123691 0.71849301036421 126.904 > 23 134 I 0.78693190879466 0.30352559123691 0.71849301036421 126.904 > 23 135 I 0.28693190879466 0.63685892457025 0.71849301036421 126.904 > 23 136 I 0.78693190879466 0.63685892457025 0.71849301036421 126.904 > 23 137 I 0.28693190879466 0.97019225790358 0.71849301036421 126.904 > 23 138 I 0.78693190879466 0.97019225790358 0.71849301036421 126.904 > 23 139 I 0.21548252000950 0.08854217697883 0.03224138866387 126.904 > 24 140 I 0.71548252000950 0.08854217697883 0.03224138866387 126.904 > 24 141 I 0.21548252000950 0.42187551031217 0.03224138866387 126.904 > 24 142 I 0.71548252000950 0.42187551031217 0.03224138866387 126.904 > 24 143 I 0.21548252000950 0.75520884364550 0.03224138866387 126.904 > 24 144 I 0.71548252000950 0.75520884364550 0.03224138866387 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1009931 0.0000000 -0.1203339 0.0000000 4.6525226 0.0000000 -0.1203393 0.0000000 5.1337282 -------------------------- Born effective charges -------------------------- 1 Tl 2.2548841 0.0920332 -0.0742910 0.0616593 1.6199402 -0.1694866 0.0669609 -0.0509141 1.9838341 2 Tl 2.2548841 0.0920332 -0.0742910 0.0616593 1.6199402 -0.1694866 0.0669609 -0.0509141 1.9838341 3 Tl 2.2548841 -0.0920332 -0.0742910 -0.0616593 1.6199402 0.1694866 0.0669609 0.0509141 1.9838341 4 Tl 2.2548841 -0.0920332 -0.0742910 -0.0616593 1.6199402 0.1694866 0.0669609 0.0509141 1.9838341 5 Ga 2.5678853 0.1821024 -0.0851810 0.0433993 1.9241892 0.1311652 -0.2007341 0.1774566 2.5719394 6 Ga 2.5678853 -0.1821024 -0.0851810 -0.0433993 1.9241892 -0.1311652 -0.2007341 -0.1774566 2.5719394 7 Ga 2.5678853 -0.1821024 -0.0851810 -0.0433993 1.9241892 -0.1311652 -0.2007341 -0.1774566 2.5719394 8 Ga 2.5678853 0.1821024 -0.0851810 0.0433993 1.9241892 0.1311652 -0.2007341 0.1774566 2.5719394 9 I -1.2087312 0.0595058 -0.1007241 -0.0146894 -1.1251951 -0.2996607 -0.1377457 -0.4123884 -0.7660897 10 I -1.3012593 -0.1851137 0.1041065 -0.1714609 -1.0452624 -0.3247660 0.0969002 -0.3859428 -0.7509672 11 I -1.1093168 0.2329690 0.1400254 0.1408646 -0.7241939 -0.1085262 0.2562513 -0.1225760 -1.5563297 12 I -1.2034621 -0.2248899 0.0160642 -0.2508179 -0.6494780 0.1546627 -0.0816327 0.1842444 -1.4823870 13 I -1.2087312 0.0595058 -0.1007241 -0.0146894 -1.1251951 -0.2996607 -0.1377457 -0.4123884 -0.7660897 14 I -1.2034621 -0.2248899 0.0160642 -0.2508179 -0.6494780 0.1546627 -0.0816327 0.1842444 -1.4823870 15 I -1.3012593 0.1851137 0.1041065 0.1714609 -1.0452624 0.3247660 0.0969002 0.3859428 -0.7509672 16 I -1.1093168 0.2329690 0.1400254 0.1408646 -0.7241939 -0.1085262 0.2562513 -0.1225760 -1.5563297 17 I -1.3012593 -0.1851137 0.1041065 -0.1714609 -1.0452624 -0.3247660 0.0969002 -0.3859428 -0.7509672 18 I -1.1093168 -0.2329690 0.1400254 -0.1408646 -0.7241939 0.1085262 0.2562513 0.1225760 -1.5563297 19 I -1.3012593 0.1851137 0.1041065 0.1714609 -1.0452624 0.3247660 0.0969002 0.3859428 -0.7509672 20 I -1.2034621 0.2248899 0.0160642 0.2508179 -0.6494780 -0.1546627 -0.0816327 -0.1842444 -1.4823870 21 I -1.2087312 -0.0595058 -0.1007241 0.0146894 -1.1251951 0.2996607 -0.1377457 0.4123884 -0.7660897 22 I -1.2087312 -0.0595058 -0.1007241 0.0146894 -1.1251951 0.2996607 -0.1377457 0.4123884 -0.7660897 23 I -1.2034621 0.2248899 0.0160642 0.2508179 -0.6494780 -0.1546627 -0.0816327 -0.1842444 -1.4823870 24 I -1.1093168 -0.2329690 0.1400254 -0.1408646 -0.7241939 0.1085262 0.2562513 0.1225760 -1.5563297 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 354 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 354 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 852), data: False |-- (864, 10), data: (864, 22) @ (22, 10) |-- (364, 354), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 10), data: (864, 22) @ (22, 10) |-- (364, 354), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.315 Solver_block: 200 / 720 - Time: 1.246 Solver_block: 300 / 720 - Time: 1.238 Solver_block: 400 / 720 - Time: 1.236 Solver_block: 500 / 720 - Time: 1.242 Solver_block: 600 / 720 - Time: 1.236 Solver_block: 700 / 720 - Time: 1.239 Solver_block: 720 / 720 - Time: 0.383 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.354 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 354 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 354 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 852), data: False |-- (864, 10), data: (864, 22) @ (22, 10) |-- (364, 354), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 10), data: (864, 22) @ (22, 10) |-- (364, 354), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:52:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:52:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.892638053777683 0.000000000000000 0.000000000000000 b 0.000000000000000 7.729360099999998 0.000000000000000 c -1.501426491522951 0.000000000000000 15.774479421692355 Atomic positions (fractional): 1 Tl 0.74340283001489 0.98063954173462 0.13875067037780 204.383 2 Tl 0.25659716998511 0.01936045826538 0.86124932962220 204.383 3 Tl 0.25659716998511 0.48063954173462 0.36124932962220 204.383 4 Tl 0.74340283001489 0.51936045826538 0.63875067037780 204.383 5 Ga 0.75506517504055 0.86619948066692 0.85988160741683 69.723 6 Ga 0.75506517504055 0.63380051933308 0.35988160741683 69.723 7 Ga 0.24493482495945 0.36619948066692 0.64011839258317 69.723 8 Ga 0.24493482495945 0.13380051933308 0.14011839258317 69.723 9 I 0.99590179552667 0.65547035517898 0.83433932390448 126.904 10 I 0.13809674660168 0.83927239916365 0.08329617597416 126.904 11 I 0.56903495998100 0.76562653093650 0.46775861133613 126.904 12 I 0.57386381758931 0.58942322628926 0.21849301036422 126.904 13 I 0.00409820447333 0.34452964482102 0.16566067609551 126.904 14 I 0.42613618241069 0.41057677371074 0.78150698963579 126.904 15 I 0.86190325339832 0.33927239916365 0.41670382402584 126.904 16 I 0.43096504001900 0.23437346906350 0.53224138866387 126.904 17 I 0.86190325339832 0.16072760083635 0.91670382402584 126.904 18 I 0.56903495998100 0.73437346906350 0.96775861133613 126.904 19 I 0.13809674660168 0.66072760083635 0.58329617597416 126.904 20 I 0.42613618241069 0.08942322628926 0.28150698963579 126.904 21 I 0.00409820447333 0.15547035517898 0.66566067609552 126.904 22 I 0.99590179552667 0.84452964482102 0.33433932390449 126.904 23 I 0.57386381758931 0.91057677371074 0.71849301036421 126.904 24 I 0.43096504001900 0.26562653093650 0.03224138866387 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.785276107555365 0.000000000000000 0.000000000000000 b 0.000000000000000 23.188080299999996 0.000000000000000 c -1.501426491522951 0.000000000000000 15.774479421692355 Atomic positions (fractional): 1 Tl 0.37170141500745 0.32687984724487 0.13875067037780 204.383 > 1 2 Tl 0.87170141500745 0.32687984724487 0.13875067037780 204.383 > 1 3 Tl 0.37170141500745 0.66021318057821 0.13875067037780 204.383 > 1 4 Tl 0.87170141500745 0.66021318057821 0.13875067037780 204.383 > 1 5 Tl 0.37170141500745 0.99354651391154 0.13875067037780 204.383 > 1 6 Tl 0.87170141500745 0.99354651391154 0.13875067037780 204.383 > 1 7 Tl 0.12829858499255 0.00645348608846 0.86124932962220 204.383 > 7 8 Tl 0.62829858499255 0.00645348608846 0.86124932962220 204.383 > 7 9 Tl 0.12829858499255 0.33978681942179 0.86124932962220 204.383 > 7 10 Tl 0.62829858499255 0.33978681942179 0.86124932962220 204.383 > 7 11 Tl 0.12829858499255 0.67312015275513 0.86124932962220 204.383 > 7 12 Tl 0.62829858499255 0.67312015275513 0.86124932962220 204.383 > 7 13 Tl 0.12829858499255 0.16021318057821 0.36124932962220 204.383 > 13 14 Tl 0.62829858499255 0.16021318057821 0.36124932962220 204.383 > 13 15 Tl 0.12829858499255 0.49354651391154 0.36124932962220 204.383 > 13 16 Tl 0.62829858499255 0.49354651391154 0.36124932962220 204.383 > 13 17 Tl 0.12829858499255 0.82687984724487 0.36124932962220 204.383 > 13 18 Tl 0.62829858499255 0.82687984724487 0.36124932962220 204.383 > 13 19 Tl 0.37170141500745 0.17312015275513 0.63875067037780 204.383 > 19 20 Tl 0.87170141500745 0.17312015275513 0.63875067037780 204.383 > 19 21 Tl 0.37170141500745 0.50645348608846 0.63875067037780 204.383 > 19 22 Tl 0.87170141500745 0.50645348608846 0.63875067037780 204.383 > 19 23 Tl 0.37170141500745 0.83978681942179 0.63875067037780 204.383 > 19 24 Tl 0.87170141500745 0.83978681942179 0.63875067037780 204.383 > 19 25 Ga 0.37753258752028 0.28873316022231 0.85988160741683 69.723 > 25 26 Ga 0.87753258752028 0.28873316022231 0.85988160741683 69.723 > 25 27 Ga 0.37753258752028 0.62206649355564 0.85988160741683 69.723 > 25 28 Ga 0.87753258752028 0.62206649355564 0.85988160741683 69.723 > 25 29 Ga 0.37753258752028 0.95539982688897 0.85988160741683 69.723 > 25 30 Ga 0.87753258752028 0.95539982688897 0.85988160741683 69.723 > 25 31 Ga 0.37753258752028 0.21126683977769 0.35988160741683 69.723 > 31 32 Ga 0.87753258752028 0.21126683977769 0.35988160741683 69.723 > 31 33 Ga 0.37753258752028 0.54460017311103 0.35988160741683 69.723 > 31 34 Ga 0.87753258752028 0.54460017311103 0.35988160741683 69.723 > 31 35 Ga 0.37753258752028 0.87793350644436 0.35988160741683 69.723 > 31 36 Ga 0.87753258752028 0.87793350644436 0.35988160741683 69.723 > 31 37 Ga 0.12246741247972 0.12206649355564 0.64011839258317 69.723 > 37 38 Ga 0.62246741247972 0.12206649355564 0.64011839258317 69.723 > 37 39 Ga 0.12246741247972 0.45539982688897 0.64011839258317 69.723 > 37 40 Ga 0.62246741247972 0.45539982688897 0.64011839258317 69.723 > 37 41 Ga 0.12246741247972 0.78873316022231 0.64011839258317 69.723 > 37 42 Ga 0.62246741247972 0.78873316022231 0.64011839258317 69.723 > 37 43 Ga 0.12246741247972 0.04460017311103 0.14011839258317 69.723 > 43 44 Ga 0.62246741247972 0.04460017311103 0.14011839258317 69.723 > 43 45 Ga 0.12246741247972 0.37793350644436 0.14011839258317 69.723 > 43 46 Ga 0.62246741247972 0.37793350644436 0.14011839258317 69.723 > 43 47 Ga 0.12246741247972 0.71126683977769 0.14011839258317 69.723 > 43 48 Ga 0.62246741247972 0.71126683977769 0.14011839258317 69.723 > 43 49 I 0.49795089776334 0.21849011839299 0.83433932390448 126.904 > 49 50 I 0.99795089776334 0.21849011839299 0.83433932390448 126.904 > 49 51 I 0.49795089776334 0.55182345172633 0.83433932390448 126.904 > 49 52 I 0.99795089776334 0.55182345172633 0.83433932390448 126.904 > 49 53 I 0.49795089776334 0.88515678505966 0.83433932390448 126.904 > 49 54 I 0.99795089776334 0.88515678505966 0.83433932390448 126.904 > 49 55 I 0.06904837330084 0.27975746638788 0.08329617597416 126.904 > 55 56 I 0.56904837330084 0.27975746638788 0.08329617597416 126.904 > 55 57 I 0.06904837330084 0.61309079972121 0.08329617597416 126.904 > 55 58 I 0.56904837330084 0.61309079972121 0.08329617597416 126.904 > 55 59 I 0.06904837330084 0.94642413305455 0.08329617597416 126.904 > 55 60 I 0.56904837330084 0.94642413305455 0.08329617597416 126.904 > 55 61 I 0.28451747999050 0.25520884364550 0.46775861133613 126.904 > 61 62 I 0.78451747999050 0.25520884364550 0.46775861133613 126.904 > 61 63 I 0.28451747999050 0.58854217697883 0.46775861133613 126.904 > 61 64 I 0.78451747999050 0.58854217697883 0.46775861133613 126.904 > 61 65 I 0.28451747999050 0.92187551031217 0.46775861133613 126.904 > 61 66 I 0.78451747999050 0.92187551031217 0.46775861133613 126.904 > 61 67 I 0.28693190879466 0.19647440876309 0.21849301036422 126.904 > 67 68 I 0.78693190879466 0.19647440876309 0.21849301036422 126.904 > 67 69 I 0.28693190879466 0.52980774209642 0.21849301036422 126.904 > 67 70 I 0.78693190879466 0.52980774209642 0.21849301036422 126.904 > 67 71 I 0.28693190879466 0.86314107542975 0.21849301036422 126.904 > 67 72 I 0.78693190879466 0.86314107542975 0.21849301036422 126.904 > 67 73 I 0.00204910223666 0.11484321494034 0.16566067609551 126.904 > 73 74 I 0.50204910223666 0.11484321494034 0.16566067609551 126.904 > 73 75 I 0.00204910223666 0.44817654827367 0.16566067609551 126.904 > 73 76 I 0.50204910223666 0.44817654827367 0.16566067609551 126.904 > 73 77 I 0.00204910223666 0.78150988160701 0.16566067609551 126.904 > 73 78 I 0.50204910223666 0.78150988160701 0.16566067609551 126.904 > 73 79 I 0.21306809120534 0.13685892457025 0.78150698963579 126.904 > 79 80 I 0.71306809120534 0.13685892457025 0.78150698963579 126.904 > 79 81 I 0.21306809120534 0.47019225790358 0.78150698963579 126.904 > 79 82 I 0.71306809120534 0.47019225790358 0.78150698963579 126.904 > 79 83 I 0.21306809120534 0.80352559123691 0.78150698963579 126.904 > 79 84 I 0.71306809120534 0.80352559123691 0.78150698963579 126.904 > 79 85 I 0.43095162669916 0.11309079972122 0.41670382402584 126.904 > 85 86 I 0.93095162669916 0.11309079972122 0.41670382402584 126.904 > 85 87 I 0.43095162669916 0.44642413305455 0.41670382402584 126.904 > 85 88 I 0.93095162669916 0.44642413305455 0.41670382402584 126.904 > 85 89 I 0.43095162669916 0.77975746638788 0.41670382402584 126.904 > 85 90 I 0.93095162669916 0.77975746638788 0.41670382402584 126.904 > 85 91 I 0.21548252000950 0.07812448968783 0.53224138866387 126.904 > 91 92 I 0.71548252000950 0.07812448968783 0.53224138866387 126.904 > 91 93 I 0.21548252000950 0.41145782302117 0.53224138866387 126.904 > 91 94 I 0.71548252000950 0.41145782302117 0.53224138866387 126.904 > 91 95 I 0.21548252000950 0.74479115635450 0.53224138866387 126.904 > 91 96 I 0.71548252000950 0.74479115635450 0.53224138866387 126.904 > 91 97 I 0.43095162669916 0.05357586694545 0.91670382402584 126.904 > 97 98 I 0.93095162669916 0.05357586694545 0.91670382402584 126.904 > 97 99 I 0.43095162669916 0.38690920027878 0.91670382402584 126.904 > 97 100 I 0.93095162669916 0.38690920027878 0.91670382402584 126.904 > 97 101 I 0.43095162669916 0.72024253361212 0.91670382402584 126.904 > 97 102 I 0.93095162669916 0.72024253361212 0.91670382402584 126.904 > 97 103 I 0.28451747999050 0.24479115635450 0.96775861133613 126.904 > 103 104 I 0.78451747999050 0.24479115635450 0.96775861133613 126.904 > 103 105 I 0.28451747999050 0.57812448968783 0.96775861133613 126.904 > 103 106 I 0.78451747999050 0.57812448968783 0.96775861133613 126.904 > 103 107 I 0.28451747999050 0.91145782302117 0.96775861133613 126.904 > 103 108 I 0.78451747999050 0.91145782302117 0.96775861133613 126.904 > 103 109 I 0.06904837330084 0.22024253361212 0.58329617597416 126.904 > 109 110 I 0.56904837330084 0.22024253361212 0.58329617597416 126.904 > 109 111 I 0.06904837330084 0.55357586694545 0.58329617597416 126.904 > 109 112 I 0.56904837330084 0.55357586694545 0.58329617597416 126.904 > 109 113 I 0.06904837330084 0.88690920027878 0.58329617597416 126.904 > 109 114 I 0.56904837330084 0.88690920027878 0.58329617597416 126.904 > 109 115 I 0.21306809120534 0.02980774209642 0.28150698963579 126.904 > 115 116 I 0.71306809120534 0.02980774209642 0.28150698963579 126.904 > 115 117 I 0.21306809120534 0.36314107542975 0.28150698963579 126.904 > 115 118 I 0.71306809120534 0.36314107542975 0.28150698963579 126.904 > 115 119 I 0.21306809120534 0.69647440876309 0.28150698963579 126.904 > 115 120 I 0.71306809120534 0.69647440876309 0.28150698963579 126.904 > 115 121 I 0.00204910223666 0.05182345172633 0.66566067609552 126.904 > 121 122 I 0.50204910223666 0.05182345172633 0.66566067609552 126.904 > 121 123 I 0.00204910223666 0.38515678505966 0.66566067609552 126.904 > 121 124 I 0.50204910223666 0.38515678505966 0.66566067609552 126.904 > 121 125 I 0.00204910223666 0.71849011839299 0.66566067609552 126.904 > 121 126 I 0.50204910223666 0.71849011839299 0.66566067609552 126.904 > 121 127 I 0.49795089776334 0.28150988160701 0.33433932390449 126.904 > 127 128 I 0.99795089776334 0.28150988160701 0.33433932390449 126.904 > 127 129 I 0.49795089776334 0.61484321494034 0.33433932390449 126.904 > 127 130 I 0.99795089776334 0.61484321494034 0.33433932390449 126.904 > 127 131 I 0.49795089776334 0.94817654827367 0.33433932390449 126.904 > 127 132 I 0.99795089776334 0.94817654827367 0.33433932390449 126.904 > 127 133 I 0.28693190879466 0.30352559123691 0.71849301036421 126.904 > 133 134 I 0.78693190879466 0.30352559123691 0.71849301036421 126.904 > 133 135 I 0.28693190879466 0.63685892457025 0.71849301036421 126.904 > 133 136 I 0.78693190879466 0.63685892457025 0.71849301036421 126.904 > 133 137 I 0.28693190879466 0.97019225790358 0.71849301036421 126.904 > 133 138 I 0.78693190879466 0.97019225790358 0.71849301036421 126.904 > 133 139 I 0.21548252000950 0.08854217697883 0.03224138866387 126.904 > 139 140 I 0.71548252000950 0.08854217697883 0.03224138866387 126.904 > 139 141 I 0.21548252000950 0.42187551031217 0.03224138866387 126.904 > 139 142 I 0.71548252000950 0.42187551031217 0.03224138866387 126.904 > 139 143 I 0.21548252000950 0.75520884364550 0.03224138866387 126.904 > 139 144 I 0.71548252000950 0.75520884364550 0.03224138866387 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1009931 0.0000000 -0.1203339 0.0000000 4.6525226 0.0000000 -0.1203393 0.0000000 5.1337282 -------------------------- Born effective charges -------------------------- 1 Tl 2.2548841 0.0920332 -0.0742910 0.0616593 1.6199402 -0.1694866 0.0669609 -0.0509141 1.9838341 2 Tl 2.2548841 0.0920332 -0.0742910 0.0616593 1.6199402 -0.1694866 0.0669609 -0.0509141 1.9838341 3 Tl 2.2548841 -0.0920332 -0.0742910 -0.0616593 1.6199402 0.1694866 0.0669609 0.0509141 1.9838341 4 Tl 2.2548841 -0.0920332 -0.0742910 -0.0616593 1.6199402 0.1694866 0.0669609 0.0509141 1.9838341 5 Ga 2.5678853 0.1821024 -0.0851810 0.0433993 1.9241892 0.1311652 -0.2007341 0.1774566 2.5719394 6 Ga 2.5678853 -0.1821024 -0.0851810 -0.0433993 1.9241892 -0.1311652 -0.2007341 -0.1774566 2.5719394 7 Ga 2.5678853 -0.1821024 -0.0851810 -0.0433993 1.9241892 -0.1311652 -0.2007341 -0.1774566 2.5719394 8 Ga 2.5678853 0.1821024 -0.0851810 0.0433993 1.9241892 0.1311652 -0.2007341 0.1774566 2.5719394 9 I -1.2087312 0.0595058 -0.1007241 -0.0146894 -1.1251951 -0.2996607 -0.1377457 -0.4123884 -0.7660897 10 I -1.3012593 -0.1851137 0.1041065 -0.1714609 -1.0452624 -0.3247660 0.0969002 -0.3859428 -0.7509672 11 I -1.1093168 0.2329690 0.1400254 0.1408646 -0.7241939 -0.1085262 0.2562513 -0.1225760 -1.5563297 12 I -1.2034621 -0.2248899 0.0160642 -0.2508179 -0.6494780 0.1546627 -0.0816327 0.1842444 -1.4823870 13 I -1.2087312 0.0595058 -0.1007241 -0.0146894 -1.1251951 -0.2996607 -0.1377457 -0.4123884 -0.7660897 14 I -1.2034621 -0.2248899 0.0160642 -0.2508179 -0.6494780 0.1546627 -0.0816327 0.1842444 -1.4823870 15 I -1.3012593 0.1851137 0.1041065 0.1714609 -1.0452624 0.3247660 0.0969002 0.3859428 -0.7509672 16 I -1.1093168 0.2329690 0.1400254 0.1408646 -0.7241939 -0.1085262 0.2562513 -0.1225760 -1.5563297 17 I -1.3012593 -0.1851137 0.1041065 -0.1714609 -1.0452624 -0.3247660 0.0969002 -0.3859428 -0.7509672 18 I -1.1093168 -0.2329690 0.1400254 -0.1408646 -0.7241939 0.1085262 0.2562513 0.1225760 -1.5563297 19 I -1.3012593 0.1851137 0.1041065 0.1714609 -1.0452624 0.3247660 0.0969002 0.3859428 -0.7509672 20 I -1.2034621 0.2248899 0.0160642 0.2508179 -0.6494780 -0.1546627 -0.0816327 -0.1842444 -1.4823870 21 I -1.2087312 -0.0595058 -0.1007241 0.0146894 -1.1251951 0.2996607 -0.1377457 0.4123884 -0.7660897 22 I -1.2087312 -0.0595058 -0.1007241 0.0146894 -1.1251951 0.2996607 -0.1377457 0.4123884 -0.7660897 23 I -1.2034621 0.2248899 0.0160642 0.2508179 -0.6494780 -0.1546627 -0.0816327 -0.1842444 -1.4823870 24 I -1.1093168 -0.2329690 0.1400254 -0.1408646 -0.7241939 0.1085262 0.2562513 0.1225760 -1.5563297 ---------------------------------------------------------------------------- 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] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 25, 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] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 55, 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] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 61, 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] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 67, 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] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:53:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:53:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.892638053777683 0.000000000000000 0.000000000000000 b 0.000000000000000 7.729360099999998 0.000000000000000 c -1.501426491522951 0.000000000000000 15.774479421692355 Atomic positions (fractional): 1 Tl 0.74340283001489 0.98063954173462 0.13875067037780 204.383 2 Tl 0.25659716998511 0.01936045826538 0.86124932962220 204.383 3 Tl 0.25659716998511 0.48063954173462 0.36124932962220 204.383 4 Tl 0.74340283001489 0.51936045826538 0.63875067037780 204.383 5 Ga 0.75506517504055 0.86619948066692 0.85988160741683 69.723 6 Ga 0.75506517504055 0.63380051933308 0.35988160741683 69.723 7 Ga 0.24493482495945 0.36619948066692 0.64011839258317 69.723 8 Ga 0.24493482495945 0.13380051933308 0.14011839258317 69.723 9 I 0.99590179552667 0.65547035517898 0.83433932390448 126.904 10 I 0.13809674660168 0.83927239916365 0.08329617597416 126.904 11 I 0.56903495998100 0.76562653093650 0.46775861133613 126.904 12 I 0.57386381758931 0.58942322628926 0.21849301036422 126.904 13 I 0.00409820447333 0.34452964482102 0.16566067609551 126.904 14 I 0.42613618241069 0.41057677371074 0.78150698963579 126.904 15 I 0.86190325339832 0.33927239916365 0.41670382402584 126.904 16 I 0.43096504001900 0.23437346906350 0.53224138866387 126.904 17 I 0.86190325339832 0.16072760083635 0.91670382402584 126.904 18 I 0.56903495998100 0.73437346906350 0.96775861133613 126.904 19 I 0.13809674660168 0.66072760083635 0.58329617597416 126.904 20 I 0.42613618241069 0.08942322628926 0.28150698963579 126.904 21 I 0.00409820447333 0.15547035517898 0.66566067609552 126.904 22 I 0.99590179552667 0.84452964482102 0.33433932390449 126.904 23 I 0.57386381758931 0.91057677371074 0.71849301036421 126.904 24 I 0.43096504001900 0.26562653093650 0.03224138866387 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.785276107555365 0.000000000000000 0.000000000000000 b 0.000000000000000 23.188080299999996 0.000000000000000 c -1.501426491522951 0.000000000000000 15.774479421692355 Atomic positions (fractional): 1 Tl 0.37170141500745 0.32687984724487 0.13875067037780 204.383 > 1 2 Tl 0.87170141500745 0.32687984724487 0.13875067037780 204.383 > 1 3 Tl 0.37170141500745 0.66021318057821 0.13875067037780 204.383 > 1 4 Tl 0.87170141500745 0.66021318057821 0.13875067037780 204.383 > 1 5 Tl 0.37170141500745 0.99354651391154 0.13875067037780 204.383 > 1 6 Tl 0.87170141500745 0.99354651391154 0.13875067037780 204.383 > 1 7 Tl 0.12829858499255 0.00645348608846 0.86124932962220 204.383 > 7 8 Tl 0.62829858499255 0.00645348608846 0.86124932962220 204.383 > 7 9 Tl 0.12829858499255 0.33978681942179 0.86124932962220 204.383 > 7 10 Tl 0.62829858499255 0.33978681942179 0.86124932962220 204.383 > 7 11 Tl 0.12829858499255 0.67312015275513 0.86124932962220 204.383 > 7 12 Tl 0.62829858499255 0.67312015275513 0.86124932962220 204.383 > 7 13 Tl 0.12829858499255 0.16021318057821 0.36124932962220 204.383 > 13 14 Tl 0.62829858499255 0.16021318057821 0.36124932962220 204.383 > 13 15 Tl 0.12829858499255 0.49354651391154 0.36124932962220 204.383 > 13 16 Tl 0.62829858499255 0.49354651391154 0.36124932962220 204.383 > 13 17 Tl 0.12829858499255 0.82687984724487 0.36124932962220 204.383 > 13 18 Tl 0.62829858499255 0.82687984724487 0.36124932962220 204.383 > 13 19 Tl 0.37170141500745 0.17312015275513 0.63875067037780 204.383 > 19 20 Tl 0.87170141500745 0.17312015275513 0.63875067037780 204.383 > 19 21 Tl 0.37170141500745 0.50645348608846 0.63875067037780 204.383 > 19 22 Tl 0.87170141500745 0.50645348608846 0.63875067037780 204.383 > 19 23 Tl 0.37170141500745 0.83978681942179 0.63875067037780 204.383 > 19 24 Tl 0.87170141500745 0.83978681942179 0.63875067037780 204.383 > 19 25 Ga 0.37753258752028 0.28873316022231 0.85988160741683 69.723 > 25 26 Ga 0.87753258752028 0.28873316022231 0.85988160741683 69.723 > 25 27 Ga 0.37753258752028 0.62206649355564 0.85988160741683 69.723 > 25 28 Ga 0.87753258752028 0.62206649355564 0.85988160741683 69.723 > 25 29 Ga 0.37753258752028 0.95539982688897 0.85988160741683 69.723 > 25 30 Ga 0.87753258752028 0.95539982688897 0.85988160741683 69.723 > 25 31 Ga 0.37753258752028 0.21126683977769 0.35988160741683 69.723 > 31 32 Ga 0.87753258752028 0.21126683977769 0.35988160741683 69.723 > 31 33 Ga 0.37753258752028 0.54460017311103 0.35988160741683 69.723 > 31 34 Ga 0.87753258752028 0.54460017311103 0.35988160741683 69.723 > 31 35 Ga 0.37753258752028 0.87793350644436 0.35988160741683 69.723 > 31 36 Ga 0.87753258752028 0.87793350644436 0.35988160741683 69.723 > 31 37 Ga 0.12246741247972 0.12206649355564 0.64011839258317 69.723 > 37 38 Ga 0.62246741247972 0.12206649355564 0.64011839258317 69.723 > 37 39 Ga 0.12246741247972 0.45539982688897 0.64011839258317 69.723 > 37 40 Ga 0.62246741247972 0.45539982688897 0.64011839258317 69.723 > 37 41 Ga 0.12246741247972 0.78873316022231 0.64011839258317 69.723 > 37 42 Ga 0.62246741247972 0.78873316022231 0.64011839258317 69.723 > 37 43 Ga 0.12246741247972 0.04460017311103 0.14011839258317 69.723 > 43 44 Ga 0.62246741247972 0.04460017311103 0.14011839258317 69.723 > 43 45 Ga 0.12246741247972 0.37793350644436 0.14011839258317 69.723 > 43 46 Ga 0.62246741247972 0.37793350644436 0.14011839258317 69.723 > 43 47 Ga 0.12246741247972 0.71126683977769 0.14011839258317 69.723 > 43 48 Ga 0.62246741247972 0.71126683977769 0.14011839258317 69.723 > 43 49 I 0.49795089776334 0.21849011839299 0.83433932390448 126.904 > 49 50 I 0.99795089776334 0.21849011839299 0.83433932390448 126.904 > 49 51 I 0.49795089776334 0.55182345172633 0.83433932390448 126.904 > 49 52 I 0.99795089776334 0.55182345172633 0.83433932390448 126.904 > 49 53 I 0.49795089776334 0.88515678505966 0.83433932390448 126.904 > 49 54 I 0.99795089776334 0.88515678505966 0.83433932390448 126.904 > 49 55 I 0.06904837330084 0.27975746638788 0.08329617597416 126.904 > 55 56 I 0.56904837330084 0.27975746638788 0.08329617597416 126.904 > 55 57 I 0.06904837330084 0.61309079972121 0.08329617597416 126.904 > 55 58 I 0.56904837330084 0.61309079972121 0.08329617597416 126.904 > 55 59 I 0.06904837330084 0.94642413305455 0.08329617597416 126.904 > 55 60 I 0.56904837330084 0.94642413305455 0.08329617597416 126.904 > 55 61 I 0.28451747999050 0.25520884364550 0.46775861133613 126.904 > 61 62 I 0.78451747999050 0.25520884364550 0.46775861133613 126.904 > 61 63 I 0.28451747999050 0.58854217697883 0.46775861133613 126.904 > 61 64 I 0.78451747999050 0.58854217697883 0.46775861133613 126.904 > 61 65 I 0.28451747999050 0.92187551031217 0.46775861133613 126.904 > 61 66 I 0.78451747999050 0.92187551031217 0.46775861133613 126.904 > 61 67 I 0.28693190879466 0.19647440876309 0.21849301036422 126.904 > 67 68 I 0.78693190879466 0.19647440876309 0.21849301036422 126.904 > 67 69 I 0.28693190879466 0.52980774209642 0.21849301036422 126.904 > 67 70 I 0.78693190879466 0.52980774209642 0.21849301036422 126.904 > 67 71 I 0.28693190879466 0.86314107542975 0.21849301036422 126.904 > 67 72 I 0.78693190879466 0.86314107542975 0.21849301036422 126.904 > 67 73 I 0.00204910223666 0.11484321494034 0.16566067609551 126.904 > 73 74 I 0.50204910223666 0.11484321494034 0.16566067609551 126.904 > 73 75 I 0.00204910223666 0.44817654827367 0.16566067609551 126.904 > 73 76 I 0.50204910223666 0.44817654827367 0.16566067609551 126.904 > 73 77 I 0.00204910223666 0.78150988160701 0.16566067609551 126.904 > 73 78 I 0.50204910223666 0.78150988160701 0.16566067609551 126.904 > 73 79 I 0.21306809120534 0.13685892457025 0.78150698963579 126.904 > 79 80 I 0.71306809120534 0.13685892457025 0.78150698963579 126.904 > 79 81 I 0.21306809120534 0.47019225790358 0.78150698963579 126.904 > 79 82 I 0.71306809120534 0.47019225790358 0.78150698963579 126.904 > 79 83 I 0.21306809120534 0.80352559123691 0.78150698963579 126.904 > 79 84 I 0.71306809120534 0.80352559123691 0.78150698963579 126.904 > 79 85 I 0.43095162669916 0.11309079972122 0.41670382402584 126.904 > 85 86 I 0.93095162669916 0.11309079972122 0.41670382402584 126.904 > 85 87 I 0.43095162669916 0.44642413305455 0.41670382402584 126.904 > 85 88 I 0.93095162669916 0.44642413305455 0.41670382402584 126.904 > 85 89 I 0.43095162669916 0.77975746638788 0.41670382402584 126.904 > 85 90 I 0.93095162669916 0.77975746638788 0.41670382402584 126.904 > 85 91 I 0.21548252000950 0.07812448968783 0.53224138866387 126.904 > 91 92 I 0.71548252000950 0.07812448968783 0.53224138866387 126.904 > 91 93 I 0.21548252000950 0.41145782302117 0.53224138866387 126.904 > 91 94 I 0.71548252000950 0.41145782302117 0.53224138866387 126.904 > 91 95 I 0.21548252000950 0.74479115635450 0.53224138866387 126.904 > 91 96 I 0.71548252000950 0.74479115635450 0.53224138866387 126.904 > 91 97 I 0.43095162669916 0.05357586694545 0.91670382402584 126.904 > 97 98 I 0.93095162669916 0.05357586694545 0.91670382402584 126.904 > 97 99 I 0.43095162669916 0.38690920027878 0.91670382402584 126.904 > 97 100 I 0.93095162669916 0.38690920027878 0.91670382402584 126.904 > 97 101 I 0.43095162669916 0.72024253361212 0.91670382402584 126.904 > 97 102 I 0.93095162669916 0.72024253361212 0.91670382402584 126.904 > 97 103 I 0.28451747999050 0.24479115635450 0.96775861133613 126.904 > 103 104 I 0.78451747999050 0.24479115635450 0.96775861133613 126.904 > 103 105 I 0.28451747999050 0.57812448968783 0.96775861133613 126.904 > 103 106 I 0.78451747999050 0.57812448968783 0.96775861133613 126.904 > 103 107 I 0.28451747999050 0.91145782302117 0.96775861133613 126.904 > 103 108 I 0.78451747999050 0.91145782302117 0.96775861133613 126.904 > 103 109 I 0.06904837330084 0.22024253361212 0.58329617597416 126.904 > 109 110 I 0.56904837330084 0.22024253361212 0.58329617597416 126.904 > 109 111 I 0.06904837330084 0.55357586694545 0.58329617597416 126.904 > 109 112 I 0.56904837330084 0.55357586694545 0.58329617597416 126.904 > 109 113 I 0.06904837330084 0.88690920027878 0.58329617597416 126.904 > 109 114 I 0.56904837330084 0.88690920027878 0.58329617597416 126.904 > 109 115 I 0.21306809120534 0.02980774209642 0.28150698963579 126.904 > 115 116 I 0.71306809120534 0.02980774209642 0.28150698963579 126.904 > 115 117 I 0.21306809120534 0.36314107542975 0.28150698963579 126.904 > 115 118 I 0.71306809120534 0.36314107542975 0.28150698963579 126.904 > 115 119 I 0.21306809120534 0.69647440876309 0.28150698963579 126.904 > 115 120 I 0.71306809120534 0.69647440876309 0.28150698963579 126.904 > 115 121 I 0.00204910223666 0.05182345172633 0.66566067609552 126.904 > 121 122 I 0.50204910223666 0.05182345172633 0.66566067609552 126.904 > 121 123 I 0.00204910223666 0.38515678505966 0.66566067609552 126.904 > 121 124 I 0.50204910223666 0.38515678505966 0.66566067609552 126.904 > 121 125 I 0.00204910223666 0.71849011839299 0.66566067609552 126.904 > 121 126 I 0.50204910223666 0.71849011839299 0.66566067609552 126.904 > 121 127 I 0.49795089776334 0.28150988160701 0.33433932390449 126.904 > 127 128 I 0.99795089776334 0.28150988160701 0.33433932390449 126.904 > 127 129 I 0.49795089776334 0.61484321494034 0.33433932390449 126.904 > 127 130 I 0.99795089776334 0.61484321494034 0.33433932390449 126.904 > 127 131 I 0.49795089776334 0.94817654827367 0.33433932390449 126.904 > 127 132 I 0.99795089776334 0.94817654827367 0.33433932390449 126.904 > 127 133 I 0.28693190879466 0.30352559123691 0.71849301036421 126.904 > 133 134 I 0.78693190879466 0.30352559123691 0.71849301036421 126.904 > 133 135 I 0.28693190879466 0.63685892457025 0.71849301036421 126.904 > 133 136 I 0.78693190879466 0.63685892457025 0.71849301036421 126.904 > 133 137 I 0.28693190879466 0.97019225790358 0.71849301036421 126.904 > 133 138 I 0.78693190879466 0.97019225790358 0.71849301036421 126.904 > 133 139 I 0.21548252000950 0.08854217697883 0.03224138866387 126.904 > 139 140 I 0.71548252000950 0.08854217697883 0.03224138866387 126.904 > 139 141 I 0.21548252000950 0.42187551031217 0.03224138866387 126.904 > 139 142 I 0.71548252000950 0.42187551031217 0.03224138866387 126.904 > 139 143 I 0.21548252000950 0.75520884364550 0.03224138866387 126.904 > 139 144 I 0.71548252000950 0.75520884364550 0.03224138866387 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1009931 0.0000000 -0.1203339 0.0000000 4.6525226 0.0000000 -0.1203393 0.0000000 5.1337282 -------------------------- Born effective charges -------------------------- 1 Tl 2.2548841 0.0920332 -0.0742910 0.0616593 1.6199402 -0.1694866 0.0669609 -0.0509141 1.9838341 2 Tl 2.2548841 0.0920332 -0.0742910 0.0616593 1.6199402 -0.1694866 0.0669609 -0.0509141 1.9838341 3 Tl 2.2548841 -0.0920332 -0.0742910 -0.0616593 1.6199402 0.1694866 0.0669609 0.0509141 1.9838341 4 Tl 2.2548841 -0.0920332 -0.0742910 -0.0616593 1.6199402 0.1694866 0.0669609 0.0509141 1.9838341 5 Ga 2.5678853 0.1821024 -0.0851810 0.0433993 1.9241892 0.1311652 -0.2007341 0.1774566 2.5719394 6 Ga 2.5678853 -0.1821024 -0.0851810 -0.0433993 1.9241892 -0.1311652 -0.2007341 -0.1774566 2.5719394 7 Ga 2.5678853 -0.1821024 -0.0851810 -0.0433993 1.9241892 -0.1311652 -0.2007341 -0.1774566 2.5719394 8 Ga 2.5678853 0.1821024 -0.0851810 0.0433993 1.9241892 0.1311652 -0.2007341 0.1774566 2.5719394 9 I -1.2087312 0.0595058 -0.1007241 -0.0146894 -1.1251951 -0.2996607 -0.1377457 -0.4123884 -0.7660897 10 I -1.3012593 -0.1851137 0.1041065 -0.1714609 -1.0452624 -0.3247660 0.0969002 -0.3859428 -0.7509672 11 I -1.1093168 0.2329690 0.1400254 0.1408646 -0.7241939 -0.1085262 0.2562513 -0.1225760 -1.5563297 12 I -1.2034621 -0.2248899 0.0160642 -0.2508179 -0.6494780 0.1546627 -0.0816327 0.1842444 -1.4823870 13 I -1.2087312 0.0595058 -0.1007241 -0.0146894 -1.1251951 -0.2996607 -0.1377457 -0.4123884 -0.7660897 14 I -1.2034621 -0.2248899 0.0160642 -0.2508179 -0.6494780 0.1546627 -0.0816327 0.1842444 -1.4823870 15 I -1.3012593 0.1851137 0.1041065 0.1714609 -1.0452624 0.3247660 0.0969002 0.3859428 -0.7509672 16 I -1.1093168 0.2329690 0.1400254 0.1408646 -0.7241939 -0.1085262 0.2562513 -0.1225760 -1.5563297 17 I -1.3012593 -0.1851137 0.1041065 -0.1714609 -1.0452624 -0.3247660 0.0969002 -0.3859428 -0.7509672 18 I -1.1093168 -0.2329690 0.1400254 -0.1408646 -0.7241939 0.1085262 0.2562513 0.1225760 -1.5563297 19 I -1.3012593 0.1851137 0.1041065 0.1714609 -1.0452624 0.3247660 0.0969002 0.3859428 -0.7509672 20 I -1.2034621 0.2248899 0.0160642 0.2508179 -0.6494780 -0.1546627 -0.0816327 -0.1842444 -1.4823870 21 I -1.2087312 -0.0595058 -0.1007241 0.0146894 -1.1251951 0.2996607 -0.1377457 0.4123884 -0.7660897 22 I -1.2087312 -0.0595058 -0.1007241 0.0146894 -1.1251951 0.2996607 -0.1377457 0.4123884 -0.7660897 23 I -1.2034621 0.2248899 0.0160642 0.2508179 -0.6494780 -0.1546627 -0.0816327 -0.1842444 -1.4823870 24 I -1.1093168 -0.2329690 0.1400254 -0.1408646 -0.7241939 0.1085262 0.2562513 0.1225760 -1.5563297 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 309, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 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 0.414 ( 0.000 0.000 0.000) 0.000 0.480 ( 0.000 0.000 0.000) 0.000 0.512 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.602 ( 0.000 0.000 0.000) 0.000 0.656 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.779 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 1.000 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.246 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 6.360 ( 0.000 0.000 0.000) 0.000 6.360 ( 0.000 0.000 0.000) 0.000 6.398 ( 0.000 0.000 0.000) 0.000 6.403 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.612 ( 0.000 0.000 0.000) 0.000 6.723 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.132 ( 6.988 0.000 -5.069) 8.632 0.153 ( 5.284 0.000 11.034) 12.234 0.346 ( 16.194 0.000 -7.643) 17.907 0.388 ( -0.560 0.000 0.947) 1.100 0.419 ( -3.886 0.000 7.266) 8.240 0.534 ( 3.567 0.000 -3.351) 4.894 0.603 ( 0.399 0.000 -2.437) 2.469 0.625 ( 2.108 0.000 -6.575) 6.905 0.636 ( -2.042 0.000 3.550) 4.096 0.687 ( -2.051 0.000 3.436) 4.001 0.748 ( -1.365 0.000 3.550) 3.803 0.789 ( 2.932 0.000 0.422) 2.962 0.827 ( 0.151 0.000 0.100) 0.181 0.865 ( -1.839 0.000 -1.460) 2.348 0.926 ( 2.170 0.000 -1.881) 2.872 0.959 ( -0.764 0.000 -0.607) 0.976 1.003 ( 0.902 0.000 1.445) 1.703 1.015 ( 1.630 0.000 -1.426) 2.166 1.042 ( -1.483 0.000 -0.378) 1.531 1.065 ( -1.245 0.000 0.053) 1.246 1.138 ( -2.757 0.000 0.469) 2.796 1.148 ( -0.684 0.000 -2.287) 2.387 1.167 ( -1.075 0.000 0.186) 1.091 1.226 ( 0.048 0.000 -1.367) 1.368 1.237 ( 0.093 0.000 1.746) 1.749 1.265 ( 0.070 0.000 0.306) 0.314 1.292 ( -1.218 0.000 -1.441) 1.887 1.296 ( -2.036 0.000 0.214) 2.047 1.300 ( -1.643 0.000 0.088) 1.646 1.332 ( -2.622 0.000 2.891) 3.903 1.395 ( -0.479 0.000 -1.411) 1.490 1.467 ( 0.453 0.000 0.227) 0.507 1.510 ( -1.077 0.000 0.187) 1.093 1.535 ( 0.060 0.000 -0.092) 0.110 1.567 ( 0.347 0.000 0.332) 0.480 1.581 ( 1.278 0.000 -2.195) 2.540 1.635 ( 3.949 0.000 2.180) 4.510 1.767 ( -0.926 0.000 -2.204) 2.390 1.817 ( -0.667 0.000 1.125) 1.307 1.850 ( -1.219 0.000 0.432) 1.293 1.875 ( -1.830 0.000 -1.301) 2.246 1.938 ( 0.053 0.000 0.677) 0.679 1.941 ( -1.987 0.000 0.711) 2.110 2.007 ( 0.102 0.000 -0.230) 0.252 2.071 ( -0.255 0.000 -0.185) 0.315 2.097 ( 0.261 0.000 0.052) 0.266 2.108 ( -1.646 0.000 -1.582) 2.283 2.138 ( -0.547 0.000 0.692) 0.882 2.189 ( 0.460 0.000 0.961) 1.065 2.209 ( 1.975 0.000 -0.179) 1.983 2.225 ( 2.871 0.000 -0.408) 2.900 2.248 ( -0.359 0.000 0.047) 0.362 2.302 ( 0.788 0.000 -0.493) 0.929 2.310 ( 3.246 0.000 -0.703) 3.321 2.390 ( -0.952 0.000 0.019) 0.952 2.495 ( -0.481 0.000 1.383) 1.464 4.076 ( 0.048 0.000 -0.157) 0.164 4.099 ( 0.000 0.000 0.235) 0.235 4.100 ( 0.017 0.000 0.324) 0.324 4.115 ( 0.001 0.000 -0.373) 0.373 6.349 ( -0.420 0.000 -0.818) 0.919 6.354 ( -0.184 0.000 -0.850) 0.870 6.397 ( 1.680 0.000 -3.342) 3.740 6.401 ( -0.080 0.000 0.866) 0.870 6.472 ( -1.559 0.000 2.039) 2.566 6.528 ( -0.025 0.000 -0.188) 0.190 6.532 ( 1.234 0.000 -1.949) 2.307 6.569 ( -0.237 0.000 3.033) 3.042 6.582 ( -0.171 0.000 1.453) 1.463 6.609 ( -0.130 0.000 -0.920) 0.929 6.707 ( -0.282 0.000 -1.779) 1.801 6.725 ( 0.076 0.000 1.056) 1.059 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 1.281 0.000 8.127) 8.227 0.286 ( 8.074 0.000 -3.503) 8.801 0.410 ( 2.401 0.000 -0.631) 2.482 0.417 ( 2.351 0.000 0.294) 2.369 0.568 ( 0.093 0.000 -1.710) 1.712 0.571 ( -5.326 0.000 4.818) 7.181 0.579 ( 2.501 0.000 -3.055) 3.948 0.648 ( 1.740 0.000 -1.207) 2.118 0.672 ( 4.310 0.000 -0.458) 4.335 0.699 ( 8.702 0.000 -2.167) 8.968 0.719 ( -2.217 0.000 2.132) 3.076 0.788 ( -0.446 0.000 -2.098) 2.145 0.799 ( -2.468 0.000 0.112) 2.471 0.878 ( 1.906 0.000 0.077) 1.907 0.959 ( 0.940 0.000 0.362) 1.007 0.974 ( -0.825 0.000 -2.326) 2.468 1.000 ( 1.087 0.000 -0.584) 1.234 1.022 ( -1.180 0.000 0.073) 1.182 1.026 ( -3.283 0.000 2.244) 3.976 1.037 ( 1.406 0.000 2.367) 2.753 1.108 ( -0.798 0.000 1.344) 1.563 1.131 ( 0.470 0.000 0.347) 0.584 1.155 ( 0.361 0.000 -1.920) 1.954 1.186 ( -4.609 0.000 0.157) 4.612 1.187 ( -2.980 0.000 -2.310) 3.771 1.212 ( -4.677 0.000 -0.422) 4.696 1.264 ( -1.505 0.000 -1.982) 2.488 1.266 ( -0.478 0.000 1.790) 1.853 1.289 ( -1.446 0.000 2.033) 2.495 1.313 ( 2.590 0.000 0.429) 2.625 1.373 ( -0.999 0.000 -0.304) 1.045 1.466 ( -1.011 0.000 0.041) 1.012 1.512 ( 1.096 0.000 -1.484) 1.845 1.537 ( -0.182 0.000 0.835) 0.855 1.589 ( 1.387 0.000 0.932) 1.671 1.610 ( 1.630 0.000 -2.291) 2.812 1.712 ( 2.747 0.000 1.926) 3.355 1.730 ( -2.222 0.000 -0.059) 2.222 1.802 ( -0.530 0.000 -0.343) 0.631 1.821 ( -1.331 0.000 -0.234) 1.351 1.851 ( -0.205 0.000 -1.059) 1.079 1.914 ( -0.811 0.000 0.731) 1.092 1.939 ( 0.033 0.000 0.670) 0.671 2.002 ( -0.742 0.000 -0.522) 0.907 2.065 ( 0.048 0.000 -0.593) 0.595 2.087 ( -0.323 0.000 -0.131) 0.349 2.098 ( -0.015 0.000 0.066) 0.068 2.122 ( -0.940 0.000 0.616) 1.124 2.198 ( 0.325 0.000 0.747) 0.814 2.236 ( -0.694 0.000 0.106) 0.703 2.237 ( 0.612 0.000 -0.413) 0.738 2.262 ( 0.623 0.000 -0.245) 0.669 2.336 ( 1.757 0.000 -0.066) 1.758 2.372 ( -0.373 0.000 -0.159) 0.406 2.381 ( 3.260 0.000 -0.517) 3.300 2.480 ( -1.210 0.000 0.728) 1.412 4.076 ( -0.019 0.000 -0.160) 0.161 4.100 ( 0.032 0.000 0.244) 0.246 4.101 ( 0.020 0.000 0.410) 0.410 4.114 ( -0.004 0.000 -0.495) 0.495 6.343 ( -0.129 0.000 -0.491) 0.508 6.356 ( 0.525 0.000 -0.695) 0.871 6.392 ( -0.873 0.000 0.754) 1.153 6.424 ( 1.258 0.000 -1.858) 2.244 6.451 ( -0.734 0.000 1.118) 1.337 6.527 ( 0.024 0.000 0.418) 0.419 6.548 ( 0.528 0.000 -1.020) 1.148 6.562 ( -0.696 0.000 0.538) 0.880 6.590 ( 0.412 0.000 1.989) 2.031 6.607 ( 0.113 0.000 -0.902) 0.909 6.696 ( -0.459 0.000 -0.903) 1.013 6.728 ( 0.018 0.000 0.845) 0.845 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 0.000 0.000 0.000) 0.000 0.423 ( -0.000 0.000 0.000) 0.000 0.439 ( 0.000 0.000 0.000) 0.000 0.457 ( 0.000 0.000 -0.000) 0.000 0.465 ( 0.000 0.000 0.000) 0.000 0.570 ( 0.000 0.000 0.000) 0.000 0.592 ( 0.000 0.000 -0.000) 0.000 0.673 ( -0.000 0.000 0.000) 0.000 0.694 ( 0.000 0.000 -0.000) 0.000 0.699 ( 0.000 0.000 -0.000) 0.000 0.751 ( 0.000 0.000 0.000) 0.000 0.787 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.902 ( 0.000 0.000 -0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.963 ( -0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.058 ( -0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 -0.000) 0.000 1.091 ( -0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 -0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 -0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 -0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 -0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 -0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 -0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 -0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.431 ( -0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 -0.000) 0.000 4.076 ( 0.000 0.000 -0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 -0.000) 0.000 6.341 ( 0.000 0.000 -0.000) 0.000 6.370 ( 0.000 0.000 -0.000) 0.000 6.374 ( -0.000 0.000 0.000) 0.000 6.436 ( 0.000 0.000 -0.000) 0.000 6.445 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 -0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 -0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.156 ( 0.000 6.442 0.000) 6.442 0.201 ( 0.000 8.249 0.000) 8.249 0.295 ( 0.000 11.592 0.000) 11.592 0.421 ( 0.000 1.618 0.000) 1.618 0.528 ( 0.000 2.269 0.000) 2.269 0.532 ( 0.000 1.270 0.000) 1.270 0.552 ( 0.000 -1.380 0.000) 1.380 0.570 ( 0.000 -1.454 0.000) 1.454 0.683 ( 0.000 1.725 0.000) 1.725 0.684 ( 0.000 -1.313 0.000) 1.313 0.753 ( 0.000 1.717 0.000) 1.717 0.806 ( 0.000 -0.897 0.000) 0.897 0.815 ( 0.000 1.659 0.000) 1.659 0.853 ( 0.000 -0.114 0.000) 0.114 0.935 ( 0.000 -0.528 0.000) 0.528 0.977 ( 0.000 0.637 0.000) 0.637 0.978 ( 0.000 -1.001 0.000) 1.001 1.016 ( 0.000 0.875 0.000) 0.875 1.056 ( 0.000 -1.086 0.000) 1.086 1.101 ( 0.000 -1.662 0.000) 1.662 1.166 ( 0.000 0.909 0.000) 0.909 1.171 ( 0.000 -0.911 0.000) 0.911 1.180 ( 0.000 -0.427 0.000) 0.427 1.212 ( 0.000 -0.053 0.000) 0.053 1.223 ( 0.000 -0.135 0.000) 0.135 1.245 ( 0.000 -0.122 0.000) 0.122 1.260 ( 0.000 1.456 0.000) 1.456 1.301 ( 0.000 0.024 0.000) 0.024 1.322 ( 0.000 -0.824 0.000) 0.824 1.327 ( 0.000 0.197 0.000) 0.197 1.404 ( 0.000 1.649 0.000) 1.649 1.440 ( 0.000 0.421 0.000) 0.421 1.466 ( 0.000 -0.646 0.000) 0.646 1.543 ( 0.000 -0.592 0.000) 0.592 1.563 ( 0.000 1.033 0.000) 1.033 1.580 ( 0.000 0.672 0.000) 0.672 1.601 ( 0.000 1.398 0.000) 1.398 1.767 ( 0.000 -1.162 0.000) 1.162 1.787 ( 0.000 -1.950 0.000) 1.950 1.846 ( 0.000 -1.460 0.000) 1.460 1.922 ( 0.000 0.115 0.000) 0.115 1.946 ( 0.000 0.797 0.000) 0.797 1.975 ( 0.000 -0.234 0.000) 0.234 2.006 ( 0.000 -0.043 0.000) 0.043 2.068 ( 0.000 -0.380 0.000) 0.380 2.103 ( 0.000 -1.641 0.000) 1.641 2.114 ( 0.000 0.983 0.000) 0.983 2.164 ( 0.000 0.527 0.000) 0.527 2.176 ( 0.000 0.335 0.000) 0.335 2.179 ( 0.000 0.354 0.000) 0.354 2.194 ( 0.000 0.199 0.000) 0.199 2.236 ( 0.000 -0.091 0.000) 0.091 2.253 ( 0.000 0.097 0.000) 0.097 2.276 ( 0.000 -0.525 0.000) 0.525 2.363 ( 0.000 -1.024 0.000) 1.024 2.380 ( 0.000 -1.774 0.000) 1.774 4.075 ( 0.000 -0.044 0.000) 0.044 4.096 ( 0.000 -0.204 0.000) 0.204 4.101 ( 0.000 0.151 0.000) 0.151 4.114 ( 0.000 -0.090 0.000) 0.090 6.334 ( 0.000 -0.167 0.000) 0.167 6.353 ( 0.000 -0.498 0.000) 0.498 6.360 ( 0.000 -0.467 0.000) 0.467 6.394 ( 0.000 -0.873 0.000) 0.873 6.395 ( 0.000 0.017 0.000) 0.017 6.485 ( 0.000 -2.142 0.000) 2.142 6.508 ( 0.000 -0.349 0.000) 0.349 6.541 ( 0.000 -0.945 0.000) 0.945 6.625 ( 0.000 1.547 0.000) 1.547 6.630 ( 0.000 3.198 0.000) 3.198 6.733 ( 0.000 0.847 0.000) 0.847 6.784 ( 0.000 -0.235 0.000) 0.235 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( 2.268 5.646 -2.688) 6.652 0.258 ( 2.591 6.308 7.176) 9.900 0.374 ( 4.940 0.130 -0.876) 5.018 0.429 ( -2.018 2.725 1.154) 3.582 0.485 ( 5.660 7.372 -2.454) 9.612 0.550 ( 0.485 -3.020 -1.772) 3.535 0.577 ( 2.578 1.482 -0.621) 3.038 0.633 ( 1.337 0.488 -3.658) 3.925 0.659 ( -0.179 0.266 1.693) 1.723 0.669 ( -1.872 1.604 1.064) 2.685 0.763 ( -1.529 -0.602 1.445) 2.188 0.778 ( 1.920 0.677 3.082) 3.693 0.856 ( 0.552 1.616 0.342) 1.742 0.866 ( -1.587 -0.193 -1.558) 2.232 0.911 ( 2.543 -0.668 -1.051) 2.831 0.967 ( -0.357 0.370 -0.905) 1.041 1.000 ( 1.286 -1.130 0.029) 1.712 1.017 ( -1.148 0.634 1.136) 1.735 1.048 ( -0.095 0.493 -0.594) 0.778 1.058 ( -0.464 0.016 -0.654) 0.802 1.133 ( -1.004 -0.697 -1.706) 2.099 1.143 ( -1.998 -0.416 0.899) 2.230 1.168 ( -1.799 0.573 -0.988) 2.130 1.215 ( -0.142 -0.622 -0.275) 0.695 1.240 ( 0.015 -0.932 1.783) 2.012 1.261 ( -1.104 0.515 -0.665) 1.388 1.277 ( -0.330 -0.566 -0.227) 0.693 1.289 ( -1.084 -0.187 0.182) 1.115 1.318 ( -0.505 1.125 0.404) 1.297 1.349 ( -1.563 -1.194 0.449) 2.017 1.371 ( -0.318 0.511 -0.115) 0.612 1.466 ( 0.174 -0.708 0.434) 0.849 1.494 ( 2.209 -0.266 0.335) 2.250 1.548 ( -0.606 1.008 0.000) 1.176 1.561 ( 1.069 -0.914 -0.891) 1.665 1.584 ( 0.526 0.752 -0.838) 1.243 1.642 ( 3.041 0.664 1.732) 3.562 1.743 ( -0.880 -1.478 -1.958) 2.606 1.798 ( -0.397 -1.628 1.008) 1.956 1.835 ( -0.898 -1.385 0.297) 1.677 1.879 ( -1.840 0.395 -0.266) 1.901 1.938 ( -1.653 -0.108 0.367) 1.697 1.938 ( -0.973 0.355 0.301) 1.078 2.006 ( 0.225 -0.094 -0.028) 0.246 2.066 ( -0.232 -0.343 -0.185) 0.453 2.095 ( -0.616 -1.065 -0.536) 1.342 2.108 ( -0.519 0.657 -0.068) 0.840 2.142 ( -1.092 0.239 -0.467) 1.211 2.191 ( 0.272 0.230 1.218) 1.269 2.210 ( 1.422 0.056 0.412) 1.482 2.231 ( 3.060 0.453 -0.549) 3.142 2.251 ( 0.165 0.131 -0.165) 0.268 2.293 ( 1.212 -0.707 -0.147) 1.411 2.300 ( 2.794 -0.784 -0.742) 2.995 2.374 ( -0.457 -1.369 0.165) 1.452 2.420 ( 3.075 -3.849 0.626) 4.967 4.076 ( 0.070 -0.033 -0.102) 0.128 4.095 ( -0.080 -0.263 0.243) 0.367 4.101 ( -0.035 0.098 0.197) 0.223 4.114 ( 0.015 -0.082 -0.332) 0.342 6.344 ( 0.007 -0.230 -0.183) 0.294 6.347 ( -0.202 -0.783 -1.591) 1.784 6.381 ( 1.065 -1.371 -1.200) 2.111 6.397 ( 0.635 -0.671 -0.064) 0.926 6.415 ( 0.651 -1.614 2.457) 3.011 6.498 ( 1.101 -2.080 -0.561) 2.420 6.526 ( 0.734 -0.601 -1.036) 1.405 6.554 ( 1.325 -0.046 2.354) 2.702 6.614 ( -0.762 2.206 0.151) 2.339 6.647 ( 1.161 1.503 -0.936) 2.117 6.708 ( -2.128 0.992 0.005) 2.348 6.754 ( -1.462 0.959 0.278) 1.770 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 4.313 1.797 -0.529) 4.703 0.319 ( 1.791 2.943 4.384) 5.576 0.409 ( 0.765 1.091 0.544) 1.439 0.447 ( 1.941 1.824 -2.847) 3.899 0.538 ( 0.301 -0.595 -0.374) 0.765 0.592 ( -1.290 0.091 2.636) 2.936 0.603 ( -0.370 1.428 -1.252) 1.935 0.636 ( 1.391 -1.449 1.070) 2.277 0.694 ( 3.065 1.856 -0.081) 3.584 0.723 ( 3.378 1.735 -1.708) 4.164 0.729 ( 2.455 0.866 -1.923) 3.237 0.810 ( 0.350 1.228 0.191) 1.291 0.813 ( -0.385 2.572 0.284) 2.616 0.898 ( 1.229 1.076 -0.397) 1.681 0.955 ( 1.300 -1.432 0.525) 2.004 0.964 ( -1.677 -0.714 0.597) 1.918 0.986 ( 0.179 0.692 -1.845) 1.979 1.010 ( -0.485 -1.253 0.103) 1.348 1.038 ( -0.979 1.377 0.076) 1.691 1.072 ( 1.482 1.835 1.189) 2.641 1.096 ( -3.007 -0.334 1.165) 3.242 1.134 ( 0.754 -0.565 1.584) 1.843 1.142 ( 1.611 -0.594 -2.045) 2.670 1.176 ( -4.528 -0.668 -0.619) 4.619 1.197 ( -3.257 0.766 -1.832) 3.815 1.215 ( -1.928 0.606 -0.380) 2.057 1.264 ( -1.254 -0.049 -0.703) 1.438 1.274 ( -2.102 0.387 1.181) 2.442 1.297 ( -0.019 0.516 2.383) 2.438 1.324 ( 0.604 0.603 -0.253) 0.890 1.374 ( -0.002 0.195 -0.367) 0.416 1.463 ( -0.735 -0.399 0.459) 0.954 1.513 ( 0.529 -0.068 -1.157) 1.274 1.539 ( -0.306 0.484 0.412) 0.705 1.592 ( 1.293 0.046 1.022) 1.649 1.597 ( 0.983 -0.995 -2.014) 2.452 1.711 ( 2.393 -0.279 1.112) 2.653 1.715 ( -1.188 -0.782 0.244) 1.443 1.786 ( -0.614 -1.187 -0.427) 1.403 1.818 ( -0.567 -0.732 0.170) 0.941 1.857 ( -0.236 0.521 -0.861) 1.033 1.898 ( -1.456 -0.915 0.669) 1.845 1.945 ( 0.679 0.465 0.518) 0.972 2.005 ( -0.669 0.219 -0.497) 0.862 2.058 ( -0.243 -0.576 -0.316) 0.700 2.078 ( -0.543 -0.691 0.066) 0.881 2.104 ( -0.070 0.214 -0.037) 0.228 2.122 ( -0.674 0.087 -0.013) 0.680 2.199 ( 0.270 0.029 1.145) 1.177 2.225 ( -0.218 -0.609 0.121) 0.658 2.248 ( -0.142 0.506 -0.556) 0.765 2.263 ( 0.277 0.159 -0.224) 0.390 2.330 ( 1.762 -0.510 -0.309) 1.860 2.347 ( 1.217 -1.702 -0.344) 2.121 2.382 ( 1.742 -0.359 -0.123) 1.783 2.450 ( -0.016 -2.169 0.568) 2.242 4.076 ( 0.003 0.019 -0.105) 0.107 4.095 ( 0.032 -0.294 0.218) 0.367 4.101 ( -0.013 -0.028 0.316) 0.318 4.113 ( -0.074 -0.115 -0.430) 0.451 6.333 ( -0.412 -0.700 -1.049) 1.326 6.354 ( 0.699 -0.088 -0.302) 0.766 6.387 ( -0.406 -0.849 0.200) 0.962 6.413 ( 0.822 -0.844 -0.012) 1.178 6.427 ( 0.229 -1.108 0.818) 1.396 6.520 ( 0.924 -1.767 -0.077) 1.995 6.535 ( 0.454 0.434 -0.293) 0.692 6.587 ( 0.819 0.501 0.740) 1.213 6.595 ( -0.479 2.011 -0.088) 2.070 6.652 ( -1.332 2.371 0.491) 2.763 6.679 ( 0.247 -0.766 -1.139) 1.394 6.734 ( -0.680 0.350 0.630) 0.991 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 0.000 3.750 0.000) 3.750 0.336 ( 0.000 -2.847 0.000) 2.847 0.440 ( 0.000 -0.426 0.000) 0.426 0.452 ( 0.000 2.247 0.000) 2.247 0.542 ( 0.000 3.776 0.000) 3.776 0.579 ( 0.000 -0.729 -0.000) 0.729 0.599 ( 0.000 -0.965 0.000) 0.965 0.671 ( 0.000 0.266 0.000) 0.266 0.671 ( -0.000 -0.179 -0.000) 0.179 0.764 ( 0.000 0.894 -0.000) 0.894 0.766 ( -0.000 3.925 0.000) 3.925 0.798 ( 0.000 0.151 0.000) 0.151 0.884 ( 0.000 0.635 0.000) 0.635 0.916 ( 0.000 0.680 0.000) 0.680 0.930 ( 0.000 0.331 -0.000) 0.331 0.968 ( -0.000 0.119 0.000) 0.119 0.988 ( 0.000 -3.127 0.000) 3.127 0.995 ( 0.000 0.829 -0.000) 0.829 1.045 ( 0.000 2.173 0.000) 2.173 1.060 ( -0.000 0.024 -0.000) 0.024 1.068 ( 0.000 0.682 0.000) 0.682 1.118 ( 0.000 0.993 0.000) 0.993 1.134 ( -0.000 0.997 -0.000) 0.997 1.149 ( 0.000 -1.218 0.000) 1.218 1.177 ( 0.000 -0.092 -0.000) 0.092 1.194 ( 0.000 2.964 -0.000) 2.964 1.238 ( 0.000 -0.549 0.000) 0.549 1.247 ( 0.000 0.424 -0.000) 0.424 1.306 ( 0.000 1.310 0.000) 1.310 1.335 ( 0.000 -1.314 0.000) 1.314 1.374 ( 0.000 0.678 -0.000) 0.678 1.448 ( 0.000 0.286 0.000) 0.286 1.521 ( 0.000 -0.473 0.000) 0.473 1.537 ( 0.000 0.386 0.000) 0.386 1.593 ( 0.000 -1.147 0.000) 1.147 1.619 ( 0.000 -0.714 0.000) 0.714 1.697 ( 0.000 -0.295 -0.000) 0.295 1.747 ( 0.000 -0.132 -0.000) 0.132 1.772 ( 0.000 -1.126 0.000) 1.126 1.814 ( 0.000 -0.224 0.000) 0.224 1.856 ( 0.000 0.488 0.000) 0.488 1.882 ( 0.000 -1.267 0.000) 1.267 1.959 ( 0.000 1.019 0.000) 1.019 1.988 ( 0.000 0.109 -0.000) 0.109 2.057 ( 0.000 -0.832 0.000) 0.832 2.073 ( 0.000 -0.945 0.000) 0.945 2.103 ( 0.000 0.177 -0.000) 0.177 2.115 ( 0.000 0.278 0.000) 0.278 2.206 ( 0.000 0.077 -0.000) 0.077 2.216 ( 0.000 -0.805 0.000) 0.805 2.245 ( 0.000 0.262 0.000) 0.262 2.264 ( 0.000 0.011 0.000) 0.011 2.343 ( 0.000 -0.817 0.000) 0.817 2.365 ( 0.000 -0.883 0.000) 0.883 2.413 ( -0.000 -1.292 0.000) 1.292 2.441 ( 0.000 -0.924 -0.000) 0.924 4.076 ( 0.000 0.038 -0.000) 0.038 4.096 ( 0.000 -0.233 0.000) 0.233 4.102 ( 0.000 -0.064 0.000) 0.064 4.110 ( 0.000 -0.214 -0.000) 0.214 6.327 ( 0.000 -0.832 0.000) 0.832 6.367 ( -0.000 -0.194 0.000) 0.194 6.376 ( 0.000 -0.192 0.000) 0.192 6.426 ( -0.000 -0.994 -0.000) 0.994 6.427 ( 0.000 -0.809 0.000) 0.809 6.532 ( 0.000 -1.467 0.000) 1.467 6.541 ( 0.000 0.558 0.000) 0.558 6.578 ( 0.000 1.999 0.000) 1.999 6.616 ( 0.000 0.955 -0.000) 0.955 6.624 ( -0.000 1.364 0.000) 1.364 6.684 ( 0.000 -0.182 0.000) 0.182 6.727 ( 0.000 -0.034 -0.000) 0.034 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 0.000 4.819 0.000) 4.819 0.338 ( 0.000 4.352 0.000) 4.352 0.416 ( 0.000 -0.478 0.000) 0.478 0.470 ( 0.000 -3.758 0.000) 3.758 0.487 ( 0.000 3.131 0.000) 3.131 0.575 ( 0.000 3.746 0.000) 3.746 0.576 ( 0.000 -0.159 0.000) 0.159 0.617 ( 0.000 5.902 0.000) 5.902 0.686 ( 0.000 1.428 0.000) 1.428 0.736 ( 0.000 2.199 0.000) 2.199 0.772 ( 0.000 -1.833 0.000) 1.833 0.789 ( 0.000 1.280 0.000) 1.280 0.820 ( 0.000 -1.070 0.000) 1.070 0.837 ( 0.000 -1.708 0.000) 1.708 0.929 ( 0.000 -0.139 0.000) 0.139 0.950 ( 0.000 -1.467 0.000) 1.467 0.993 ( 0.000 0.592 0.000) 0.592 1.023 ( 0.000 -1.269 0.000) 1.269 1.059 ( 0.000 2.544 0.000) 2.544 1.087 ( 0.000 1.007 0.000) 1.007 1.147 ( 0.000 -1.194 0.000) 1.194 1.176 ( 0.000 0.147 0.000) 0.147 1.177 ( 0.000 -0.606 0.000) 0.606 1.200 ( 0.000 -0.778 0.000) 0.778 1.225 ( 0.000 0.625 0.000) 0.625 1.242 ( 0.000 -0.146 0.000) 0.146 1.285 ( 0.000 0.340 0.000) 0.340 1.302 ( 0.000 -0.722 0.000) 0.722 1.318 ( 0.000 1.619 0.000) 1.619 1.340 ( 0.000 0.650 0.000) 0.650 1.415 ( 0.000 -0.609 0.000) 0.609 1.425 ( 0.000 -1.550 0.000) 1.550 1.470 ( 0.000 0.803 0.000) 0.803 1.519 ( 0.000 -1.367 0.000) 1.367 1.585 ( 0.000 0.809 0.000) 0.809 1.595 ( 0.000 0.567 0.000) 0.567 1.646 ( 0.000 2.346 0.000) 2.346 1.738 ( 0.000 -2.332 0.000) 2.332 1.748 ( 0.000 -0.134 0.000) 0.134 1.808 ( 0.000 -1.931 0.000) 1.931 1.927 ( 0.000 0.397 0.000) 0.397 1.963 ( 0.000 -0.926 0.000) 0.926 1.966 ( 0.000 1.039 0.000) 1.039 2.002 ( 0.000 -0.354 0.000) 0.354 2.061 ( 0.000 -0.230 0.000) 0.230 2.074 ( 0.000 -1.005 0.000) 1.005 2.139 ( 0.000 1.089 0.000) 1.089 2.165 ( 0.000 -0.198 0.000) 0.198 2.188 ( 0.000 0.705 0.000) 0.705 2.191 ( 0.000 0.484 0.000) 0.484 2.204 ( 0.000 0.712 0.000) 0.712 2.233 ( 0.000 -0.217 0.000) 0.217 2.254 ( 0.000 -0.012 0.000) 0.012 2.263 ( 0.000 -0.565 0.000) 0.565 2.336 ( 0.000 -1.327 0.000) 1.327 2.338 ( 0.000 -1.789 0.000) 1.789 4.076 ( 0.000 0.182 0.000) 0.182 4.090 ( 0.000 -0.368 0.000) 0.368 4.104 ( 0.000 0.143 0.000) 0.143 4.112 ( 0.000 -0.132 0.000) 0.132 6.335 ( 0.000 0.261 0.000) 0.261 6.344 ( 0.000 -0.256 0.000) 0.256 6.345 ( 0.000 -0.483 0.000) 0.483 6.370 ( 0.000 -1.265 0.000) 1.265 6.407 ( 0.000 0.769 0.000) 0.769 6.446 ( 0.000 -1.443 0.000) 1.443 6.492 ( 0.000 -0.751 0.000) 0.751 6.514 ( 0.000 -1.367 0.000) 1.367 6.671 ( 0.000 2.338 0.000) 2.338 6.692 ( 0.000 2.131 0.000) 2.131 6.752 ( 0.000 0.761 0.000) 0.761 6.775 ( 0.000 -0.561 0.000) 0.561 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 1.414 4.647 -1.418) 5.060 0.376 ( -1.674 2.860 4.642) 5.704 0.394 ( 4.715 2.645 -1.428) 5.592 0.479 ( 1.481 -1.656 1.298) 2.573 0.485 ( -0.523 1.510 -1.157) 1.973 0.570 ( 1.458 -0.723 1.010) 1.915 0.625 ( 0.460 2.111 -4.541) 5.029 0.652 ( -3.429 1.064 2.175) 4.198 0.681 ( 5.249 3.359 -1.493) 6.408 0.740 ( 0.841 1.825 -1.105) 2.293 0.748 ( -0.548 1.226 2.056) 2.456 0.793 ( 0.410 0.061 3.084) 3.112 0.850 ( 1.931 -0.863 -1.640) 2.677 0.873 ( 0.854 -0.888 -0.278) 1.263 0.904 ( 0.891 0.309 -1.433) 1.715 0.966 ( 0.002 -0.920 0.169) 0.935 0.973 ( -0.659 -0.122 0.587) 0.891 1.017 ( -0.948 -1.073 -0.122) 1.437 1.068 ( -0.151 1.856 0.098) 1.865 1.084 ( 1.040 1.850 -1.556) 2.632 1.120 ( -1.974 0.004 0.570) 2.054 1.145 ( -0.545 0.375 0.182) 0.686 1.185 ( -1.581 0.797 -0.685) 1.898 1.198 ( 0.205 -0.830 -0.504) 0.992 1.213 ( -0.552 -1.402 1.388) 2.049 1.245 ( -1.001 -1.320 0.152) 1.664 1.286 ( -0.182 0.185 0.248) 0.359 1.294 ( -1.195 0.384 -0.834) 1.507 1.316 ( -0.494 -0.207 -0.177) 0.565 1.344 ( 0.173 0.724 0.216) 0.775 1.386 ( -1.644 0.193 0.195) 1.667 1.438 ( 0.863 -1.631 0.499) 1.911 1.493 ( 1.594 0.004 0.255) 1.615 1.528 ( 0.526 -1.599 -0.257) 1.703 1.578 ( -0.173 1.269 -0.246) 1.305 1.603 ( 0.308 0.593 -0.253) 0.715 1.668 ( 1.670 1.700 1.051) 2.604 1.720 ( -0.562 -0.595 -1.789) 1.967 1.758 ( 0.030 -1.602 1.040) 1.910 1.796 ( -0.811 -2.053 0.037) 2.208 1.893 ( -2.020 0.933 0.741) 2.345 1.931 ( -2.501 -0.454 0.599) 2.612 1.956 ( -0.403 0.995 -0.606) 1.232 1.999 ( 0.183 -0.696 0.186) 0.743 2.058 ( -0.298 -0.257 0.018) 0.394 2.071 ( -0.180 -0.927 -0.535) 1.086 2.124 ( -0.911 0.829 -0.605) 1.372 2.145 ( -1.059 0.025 -0.818) 1.338 2.200 ( -0.096 0.441 1.696) 1.755 2.212 ( 0.599 0.033 1.225) 1.364 2.239 ( 2.967 0.305 -0.902) 3.117 2.251 ( 0.607 -0.079 -0.450) 0.760 2.278 ( 1.107 -0.536 0.173) 1.242 2.285 ( 2.125 -0.566 -0.766) 2.329 2.340 ( 0.542 -1.363 -0.054) 1.468 2.361 ( 2.445 -1.914 0.228) 3.114 4.077 ( 0.068 0.156 -0.043) 0.176 4.089 ( -0.101 -0.340 0.154) 0.386 4.104 ( -0.070 0.157 0.094) 0.196 4.112 ( 0.007 -0.132 -0.193) 0.233 6.335 ( -0.193 -0.096 -1.170) 1.189 6.342 ( 0.283 -0.019 -0.081) 0.295 6.354 ( 0.398 -0.698 0.287) 0.853 6.375 ( 0.632 -1.172 -0.076) 1.334 6.413 ( 0.397 0.574 1.017) 1.234 6.457 ( 0.928 -1.650 0.057) 1.894 6.512 ( 1.522 -0.534 -0.924) 1.859 6.535 ( 1.765 -1.370 1.118) 2.498 6.665 ( -0.680 2.429 0.199) 2.530 6.689 ( -0.096 1.724 -0.940) 1.966 6.731 ( -1.833 0.931 0.154) 2.062 6.761 ( -1.119 -0.248 0.369) 1.205 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 2.382 4.472 -1.082) 5.181 0.385 ( 0.461 2.510 3.750) 4.536 0.462 ( -0.179 3.381 -1.447) 3.682 0.483 ( 1.763 1.522 -0.091) 2.331 0.534 ( 2.785 -0.249 -0.235) 2.806 0.574 ( -1.814 -1.827 1.930) 3.218 0.609 ( 0.077 0.025 1.733) 1.735 0.638 ( 1.940 0.927 -2.667) 3.425 0.710 ( -2.579 -1.175 -0.180) 2.840 0.754 ( 1.165 1.977 -0.330) 2.318 0.764 ( 1.706 2.116 -1.437) 3.075 0.836 ( 2.386 0.865 1.026) 2.738 0.875 ( 1.245 1.610 -0.369) 2.069 0.905 ( 1.801 -0.114 -0.511) 1.876 0.917 ( -0.309 -0.987 -0.071) 1.036 0.968 ( 0.108 -0.005 0.265) 0.286 0.973 ( 0.105 -1.107 0.067) 1.114 0.997 ( -0.469 -0.427 -0.027) 0.635 1.074 ( 0.021 0.516 -1.819) 1.891 1.086 ( 1.055 0.798 0.974) 1.643 1.106 ( -1.566 0.871 0.314) 1.820 1.129 ( -0.773 1.620 0.072) 1.797 1.152 ( -2.407 -0.430 0.359) 2.471 1.167 ( 0.023 0.802 -0.373) 0.885 1.206 ( -2.201 -0.160 -0.832) 2.358 1.230 ( 0.855 0.292 -0.181) 0.921 1.256 ( -1.729 -0.448 0.361) 1.822 1.273 ( -1.834 -0.563 0.073) 1.920 1.304 ( 0.474 0.165 1.734) 1.806 1.326 ( -1.005 -0.459 -0.582) 1.249 1.388 ( 0.869 1.118 -0.271) 1.442 1.447 ( -0.161 -1.057 0.312) 1.114 1.509 ( 0.142 -0.105 -0.200) 0.267 1.544 ( 0.760 -1.050 0.298) 1.330 1.579 ( 0.145 0.523 -0.624) 0.826 1.598 ( -0.615 0.201 0.242) 0.691 1.702 ( 0.305 0.265 -0.761) 0.862 1.715 ( 1.202 0.393 0.927) 1.569 1.758 ( -0.088 -1.226 -0.190) 1.244 1.784 ( -0.359 -2.207 0.277) 2.254 1.870 ( -0.373 0.664 -0.004) 0.761 1.887 ( -1.475 -0.162 0.701) 1.641 1.960 ( 0.805 0.881 0.089) 1.197 2.003 ( 0.003 -0.562 -0.183) 0.591 2.046 ( -0.778 -0.312 -0.197) 0.861 2.060 ( -0.654 -0.833 -0.529) 1.184 2.107 ( -0.466 0.287 -0.185) 0.578 2.125 ( -0.740 -0.053 -0.441) 0.863 2.200 ( -0.144 0.047 1.582) 1.590 2.213 ( -0.402 -0.447 0.038) 0.603 2.257 ( 0.056 0.431 -0.629) 0.764 2.270 ( -0.039 0.552 -0.051) 0.555 2.307 ( 1.712 -1.810 -0.307) 2.511 2.314 ( 0.937 -1.064 -0.199) 1.432 2.372 ( 1.939 -0.170 -0.043) 1.947 2.407 ( 1.333 -1.638 0.279) 2.130 4.078 ( 0.052 0.170 -0.036) 0.181 4.089 ( 0.106 -0.294 0.174) 0.358 4.102 ( -0.097 0.149 0.143) 0.228 4.110 ( -0.147 -0.136 -0.273) 0.339 6.325 ( -0.334 0.131 -1.349) 1.396 6.352 ( 0.603 -0.189 -0.442) 0.771 6.363 ( 0.244 -0.689 1.006) 1.243 6.390 ( 0.585 -1.338 0.394) 1.512 6.424 ( 0.414 0.636 0.405) 0.861 6.478 ( 0.883 -1.928 0.165) 2.127 6.542 ( 1.246 0.233 -0.120) 1.273 6.577 ( 1.808 -1.194 0.257) 2.182 6.645 ( -0.935 2.257 -0.366) 2.471 6.681 ( -1.326 0.572 -0.300) 1.475 6.694 ( -0.612 1.628 -0.069) 1.740 6.739 ( -0.861 -0.024 0.431) 0.963 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 0.000 4.254 0.000) 4.254 0.389 ( -0.000 3.201 0.000) 3.201 0.457 ( 0.000 1.763 -0.000) 1.763 0.496 ( 0.000 1.426 0.000) 1.426 0.561 ( 0.000 -1.288 0.000) 1.288 0.576 ( 0.000 0.194 0.000) 0.194 0.618 ( 0.000 2.806 0.000) 2.806 0.654 ( -0.000 -1.545 -0.000) 1.545 0.667 ( 0.000 -0.461 -0.000) 0.461 0.754 ( 0.000 -2.012 0.000) 2.012 0.817 ( 0.000 2.512 -0.000) 2.512 0.840 ( 0.000 2.588 -0.000) 2.588 0.909 ( 0.000 -2.149 -0.000) 2.149 0.910 ( -0.000 -0.296 0.000) 0.296 0.936 ( 0.000 2.027 -0.000) 2.027 0.944 ( 0.000 -0.233 0.000) 0.233 0.974 ( 0.000 -0.486 0.000) 0.486 1.000 ( 0.000 -0.732 0.000) 0.732 1.064 ( 0.000 0.489 0.000) 0.489 1.080 ( 0.000 0.085 0.000) 0.085 1.095 ( 0.000 0.333 0.000) 0.333 1.122 ( -0.000 -1.675 -0.000) 1.675 1.124 ( 0.000 2.862 0.000) 2.862 1.171 ( 0.000 2.032 -0.000) 2.032 1.191 ( 0.000 0.891 0.000) 0.891 1.233 ( 0.000 0.015 -0.000) 0.015 1.242 ( -0.000 -0.741 0.000) 0.741 1.243 ( 0.000 0.807 0.000) 0.807 1.312 ( 0.000 -0.474 -0.000) 0.474 1.323 ( 0.000 0.203 0.000) 0.203 1.393 ( 0.000 1.129 -0.000) 1.129 1.443 ( 0.000 -0.764 0.000) 0.764 1.516 ( 0.000 0.162 0.000) 0.162 1.555 ( -0.000 1.252 -0.000) 1.252 1.562 ( 0.000 -1.592 0.000) 1.592 1.600 ( 0.000 -0.887 0.000) 0.887 1.700 ( 0.000 0.740 -0.000) 0.740 1.742 ( -0.000 -0.327 -0.000) 0.327 1.750 ( 0.000 -0.951 0.000) 0.951 1.781 ( 0.000 -2.270 0.000) 2.270 1.868 ( 0.000 0.534 0.000) 0.534 1.873 ( 0.000 0.140 -0.000) 0.140 1.980 ( 0.000 0.862 0.000) 0.862 1.993 ( 0.000 0.291 -0.000) 0.291 2.038 ( 0.000 -0.748 0.000) 0.748 2.050 ( 0.000 -1.061 0.000) 1.061 2.103 ( 0.000 -0.112 0.000) 0.112 2.115 ( 0.000 -0.327 0.000) 0.327 2.200 ( 0.000 -0.409 -0.000) 0.409 2.206 ( 0.000 -0.094 0.000) 0.094 2.254 ( 0.000 0.676 -0.000) 0.676 2.269 ( 0.000 0.557 0.000) 0.557 2.318 ( 0.000 -1.455 -0.000) 1.455 2.334 ( 0.000 -1.839 0.000) 1.839 2.395 ( 0.000 -0.182 0.000) 0.182 2.419 ( 0.000 -0.964 -0.000) 0.964 4.079 ( 0.000 0.221 -0.000) 0.221 4.091 ( 0.000 -0.267 0.000) 0.267 4.101 ( 0.000 0.084 0.000) 0.084 4.107 ( 0.000 -0.120 -0.000) 0.120 6.319 ( 0.000 0.267 0.000) 0.267 6.360 ( -0.000 -0.589 0.000) 0.589 6.366 ( 0.000 -0.326 -0.000) 0.326 6.397 ( 0.000 -1.457 -0.000) 1.457 6.429 ( 0.000 0.811 0.000) 0.811 6.489 ( 0.000 -2.071 0.000) 2.071 6.556 ( 0.000 0.703 0.000) 0.703 6.600 ( 0.000 -0.668 0.000) 0.668 6.636 ( 0.000 1.527 0.000) 1.527 6.654 ( 0.000 1.017 -0.000) 1.017 6.693 ( 0.000 1.079 -0.000) 1.079 6.730 ( 0.000 0.072 0.000) 0.072 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 0.000 -3.769 0.000) 3.769 0.371 ( 0.000 3.769 0.000) 3.769 0.397 ( 0.000 -2.143 0.000) 2.143 0.397 ( 0.000 2.143 0.000) 2.143 0.543 ( 0.000 -2.422 0.000) 2.422 0.543 ( 0.000 2.422 0.000) 2.422 0.682 ( 0.000 -4.864 0.000) 4.864 0.682 ( 0.000 4.864 0.000) 4.864 0.712 ( 0.000 -0.965 0.000) 0.965 0.712 ( 0.000 0.965 0.000) 0.965 0.789 ( 0.000 -0.838 0.000) 0.838 0.789 ( 0.000 0.838 0.000) 0.838 0.800 ( 0.000 -0.110 0.000) 0.110 0.800 ( 0.000 0.110 0.000) 0.110 0.928 ( 0.000 -0.328 0.000) 0.328 0.928 ( 0.000 0.328 0.000) 0.328 1.002 ( 0.000 -0.522 0.000) 0.522 1.002 ( 0.000 0.522 0.000) 0.522 1.114 ( 0.000 -2.105 0.000) 2.105 1.114 ( 0.000 2.105 0.000) 2.105 1.137 ( 0.000 -2.744 0.000) 2.744 1.137 ( 0.000 2.744 0.000) 2.744 1.184 ( 0.000 -0.586 0.000) 0.586 1.184 ( 0.000 0.586 0.000) 0.586 1.238 ( 0.000 -0.308 0.000) 0.308 1.238 ( 0.000 0.308 0.000) 0.308 1.290 ( 0.000 -0.373 0.000) 0.373 1.290 ( 0.000 0.373 0.000) 0.373 1.347 ( 0.000 -0.494 0.000) 0.494 1.347 ( 0.000 0.494 0.000) 0.494 1.401 ( 0.000 -0.143 0.000) 0.143 1.401 ( 0.000 0.143 0.000) 0.143 1.491 ( 0.000 -1.174 0.000) 1.174 1.491 ( 0.000 1.174 0.000) 1.174 1.597 ( 0.000 -0.308 0.000) 0.308 1.597 ( 0.000 0.308 0.000) 0.308 1.692 ( 0.000 -1.992 0.000) 1.992 1.692 ( 0.000 1.992 0.000) 1.992 1.767 ( 0.000 -1.658 0.000) 1.658 1.767 ( 0.000 1.658 0.000) 1.658 1.941 ( 0.000 -0.908 0.000) 0.908 1.941 ( 0.000 0.908 0.000) 0.908 1.988 ( 0.000 -0.942 0.000) 0.942 1.988 ( 0.000 0.942 0.000) 0.942 2.060 ( 0.000 -0.254 0.000) 0.254 2.060 ( 0.000 0.254 0.000) 0.254 2.157 ( 0.000 -0.588 0.000) 0.588 2.157 ( 0.000 0.588 0.000) 0.588 2.197 ( 0.000 -0.005 0.000) 0.005 2.197 ( 0.000 0.005 0.000) 0.005 2.222 ( 0.000 -0.855 0.000) 0.855 2.222 ( 0.000 0.855 0.000) 0.855 2.255 ( 0.000 -0.136 0.000) 0.136 2.255 ( 0.000 0.136 0.000) 0.136 2.318 ( 0.000 -0.060 0.000) 0.060 2.318 ( 0.000 0.060 0.000) 0.060 4.082 ( 0.000 -0.332 0.000) 0.332 4.082 ( 0.000 0.332 0.000) 0.332 4.108 ( 0.000 -0.187 0.000) 0.187 4.108 ( 0.000 0.187 0.000) 0.187 6.341 ( 0.000 -0.174 0.000) 0.174 6.341 ( 0.000 0.174 0.000) 0.174 6.347 ( 0.000 -0.690 0.000) 0.690 6.347 ( 0.000 0.690 0.000) 0.690 6.423 ( 0.000 -0.770 0.000) 0.770 6.423 ( 0.000 0.770 0.000) 0.770 6.490 ( 0.000 -0.660 0.000) 0.660 6.490 ( 0.000 0.660 0.000) 0.660 6.709 ( 0.000 -0.710 0.000) 0.710 6.709 ( 0.000 0.710 0.000) 0.710 6.764 ( 0.000 -0.403 0.000) 0.403 6.764 ( 0.000 0.403 0.000) 0.403 ======================= Grid point 23 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 0.736 -2.098 -1.086) 2.474 0.373 ( 0.736 2.098 -1.086) 2.474 0.446 ( 3.748 -1.323 0.271) 3.984 0.446 ( 3.748 1.323 0.271) 3.984 0.537 ( -0.600 -2.275 2.197) 3.219 0.537 ( -0.600 2.275 2.197) 3.219 0.652 ( -1.888 -1.328 -1.393) 2.696 0.652 ( -1.888 1.328 -1.393) 2.696 0.739 ( 0.663 -1.969 2.333) 3.124 0.739 ( 0.663 1.969 2.333) 3.124 0.791 ( 1.328 -0.535 -0.546) 1.532 0.791 ( 1.328 0.535 -0.546) 1.532 0.836 ( 2.487 -0.388 -2.475) 3.530 0.836 ( 2.487 0.388 -2.475) 3.530 0.936 ( 0.830 -1.810 0.271) 2.009 0.936 ( 0.830 1.810 0.271) 2.009 0.987 ( -1.148 -1.214 -0.051) 1.672 0.987 ( -1.148 1.214 -0.051) 1.672 1.107 ( -1.170 -0.884 -0.867) 1.704 1.107 ( -1.170 0.884 -0.867) 1.704 1.136 ( 0.425 -1.390 1.759) 2.282 1.136 ( 0.425 1.390 1.759) 2.282 1.182 ( 0.151 -0.590 0.064) 0.612 1.182 ( 0.151 0.590 0.064) 0.612 1.217 ( -1.503 -1.284 -0.540) 2.049 1.217 ( -1.503 1.284 -0.540) 2.049 1.289 ( -0.753 -0.259 -0.036) 0.797 1.289 ( -0.753 0.259 -0.036) 0.797 1.337 ( -1.287 -1.243 -0.591) 1.884 1.337 ( -1.287 1.243 -0.591) 1.884 1.403 ( 0.573 -1.509 0.524) 1.697 1.403 ( 0.573 1.509 0.524) 1.697 1.500 ( 0.749 -0.794 0.047) 1.093 1.500 ( 0.749 0.794 0.047) 1.093 1.600 ( 0.164 -0.711 -0.046) 0.731 1.600 ( 0.164 0.711 -0.046) 0.731 1.704 ( 0.962 -1.311 0.096) 1.629 1.704 ( 0.962 1.311 0.096) 1.629 1.755 ( -0.918 -1.430 -0.097) 1.702 1.755 ( -0.918 1.430 -0.097) 1.702 1.915 ( -2.092 -0.975 0.851) 2.460 1.915 ( -2.092 0.975 0.851) 2.460 1.979 ( -0.225 -1.054 -0.191) 1.094 1.979 ( -0.225 1.054 -0.191) 1.094 2.058 ( -0.219 -0.264 -0.357) 0.495 2.058 ( -0.219 0.264 -0.357) 0.495 2.140 ( -0.965 -0.552 -0.946) 1.460 2.140 ( -0.965 0.552 -0.946) 1.460 2.208 ( -0.082 -0.385 1.767) 1.810 2.208 ( -0.082 0.385 1.767) 1.810 2.247 ( 1.658 -0.338 -0.995) 1.963 2.247 ( 1.658 0.338 -0.995) 1.963 2.275 ( 1.313 -0.284 -0.191) 1.357 2.275 ( 1.313 0.284 -0.191) 1.357 2.332 ( 1.776 -0.648 0.169) 1.898 2.332 ( 1.776 0.648 0.169) 1.898 4.082 ( -0.003 -0.281 0.042) 0.284 4.082 ( -0.003 0.281 0.042) 0.284 4.108 ( -0.023 -0.207 -0.032) 0.211 4.108 ( -0.023 0.207 -0.032) 0.211 6.339 ( 0.016 -0.271 -0.814) 0.858 6.339 ( 0.016 0.271 -0.814) 0.858 6.354 ( 0.469 -0.622 0.495) 0.923 6.354 ( 0.469 0.622 0.495) 0.923 6.429 ( 0.547 -0.935 0.436) 1.167 6.429 ( 0.547 0.935 0.436) 1.167 6.511 ( 1.779 -0.601 -0.074) 1.880 6.511 ( 1.779 0.601 -0.074) 1.880 6.703 ( -0.614 -0.660 -0.076) 0.905 6.703 ( -0.614 0.660 -0.076) 0.905 6.748 ( -1.223 -0.760 0.048) 1.441 6.748 ( -1.223 0.760 0.048) 1.441 ======================= Grid point 25 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 1.863 -1.333 0.132) 2.294 0.403 ( 1.863 1.333 0.132) 2.294 0.512 ( 0.617 -0.801 0.603) 1.177 0.512 ( 0.617 0.801 0.603) 1.177 0.530 ( 0.733 -1.140 1.874) 2.312 0.530 ( 0.733 1.140 1.874) 2.312 0.627 ( 0.322 -2.016 -2.220) 3.016 0.627 ( 0.322 2.016 -2.220) 3.016 0.726 ( -1.540 -2.596 -0.026) 3.018 0.726 ( -1.540 2.596 -0.026) 3.018 0.835 ( 2.127 -1.823 0.302) 2.818 0.835 ( 2.127 1.823 0.302) 2.818 0.882 ( 2.041 -0.998 -1.141) 2.542 0.882 ( 2.041 0.998 -1.141) 2.542 0.937 ( -0.832 -1.584 -0.437) 1.842 0.937 ( -0.832 1.584 -0.437) 1.842 0.981 ( 0.261 -0.555 1.041) 1.208 0.981 ( 0.261 0.555 1.041) 1.208 1.088 ( -0.289 -0.990 0.191) 1.049 1.088 ( -0.289 0.990 0.191) 1.049 1.132 ( -2.607 -1.138 -0.011) 2.844 1.132 ( -2.607 1.138 -0.011) 2.844 1.170 ( 0.870 -1.577 -0.739) 1.946 1.170 ( 0.870 1.577 -0.739) 1.946 1.213 ( -0.047 -1.346 0.482) 1.430 1.213 ( -0.047 1.346 0.482) 1.430 1.259 ( -1.436 -0.537 -0.121) 1.538 1.259 ( -1.436 0.537 -0.121) 1.538 1.311 ( -0.323 -0.658 0.149) 0.748 1.311 ( -0.323 0.658 0.149) 0.748 1.418 ( 0.477 -1.544 -0.129) 1.621 1.418 ( 0.477 1.544 -0.129) 1.621 1.516 ( 0.778 -0.913 0.290) 1.234 1.516 ( 0.778 0.913 0.290) 1.234 1.596 ( -0.689 -0.501 -0.064) 0.854 1.596 ( -0.689 0.501 -0.064) 0.854 1.723 ( 0.636 -0.724 -0.283) 1.004 1.723 ( 0.636 0.724 -0.283) 1.004 1.741 ( -0.223 -0.654 0.292) 0.750 1.741 ( -0.223 0.654 0.292) 0.750 1.883 ( -0.930 -0.386 0.602) 1.173 1.883 ( -0.930 0.386 0.602) 1.173 1.982 ( 0.561 -1.165 0.052) 1.294 1.982 ( 0.561 1.165 0.052) 1.294 2.047 ( -0.759 -0.346 -0.633) 1.047 2.047 ( -0.759 0.346 -0.633) 1.047 2.117 ( -0.970 -0.533 -0.514) 1.221 2.117 ( -0.970 0.533 -0.514) 1.221 2.204 ( -0.346 -0.386 0.905) 1.043 2.204 ( -0.346 0.386 0.905) 1.043 2.273 ( 0.663 -1.134 -0.522) 1.413 2.273 ( 0.663 1.134 -0.522) 1.413 2.289 ( 0.569 -1.059 0.064) 1.204 2.289 ( 0.569 1.059 0.064) 1.204 2.380 ( 1.961 -0.864 0.066) 2.143 2.380 ( 1.961 0.864 0.066) 2.143 4.083 ( 0.104 -0.236 0.061) 0.265 4.083 ( 0.104 0.236 0.061) 0.265 4.106 ( -0.121 -0.203 -0.054) 0.243 4.106 ( -0.121 0.203 -0.054) 0.243 6.338 ( 0.076 -0.926 -1.005) 1.369 6.338 ( 0.076 0.926 -1.005) 1.369 6.366 ( 0.419 -0.745 0.862) 1.214 6.366 ( 0.419 0.745 0.862) 1.214 6.444 ( 0.659 -1.195 0.289) 1.395 6.444 ( 0.659 1.195 0.289) 1.395 6.552 ( 1.834 -0.879 -0.045) 2.034 6.552 ( 1.834 0.879 -0.045) 2.034 6.680 ( -1.365 -0.807 -0.246) 1.604 6.680 ( -1.365 0.807 -0.246) 1.604 6.726 ( -0.670 -1.182 0.156) 1.368 6.726 ( -0.670 1.182 0.156) 1.368 ======================= Grid point 27 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 -0.232 0.000) 0.232 0.428 ( 0.000 0.232 0.000) 0.232 0.501 ( 0.000 -1.362 0.000) 1.362 0.501 ( 0.000 1.362 0.000) 1.362 0.558 ( 0.000 -1.376 -0.000) 1.376 0.558 ( 0.000 1.376 -0.000) 1.376 0.634 ( 0.000 -0.280 0.000) 0.280 0.634 ( 0.000 0.280 0.000) 0.280 0.700 ( -0.000 -2.868 -0.000) 2.868 0.700 ( 0.000 2.868 0.000) 2.868 0.866 ( 0.000 -0.010 -0.000) 0.010 0.866 ( 0.000 0.010 0.000) 0.010 0.897 ( 0.000 -2.809 0.000) 2.809 0.897 ( 0.000 2.809 -0.000) 2.809 0.937 ( -0.000 -2.144 0.000) 2.144 0.937 ( -0.000 2.144 0.000) 2.144 0.978 ( 0.000 -1.098 -0.000) 1.098 0.978 ( 0.000 1.098 0.000) 1.098 1.085 ( 0.000 -0.790 0.000) 0.790 1.085 ( 0.000 0.790 0.000) 0.790 1.091 ( 0.000 -0.648 -0.000) 0.648 1.091 ( 0.000 0.648 -0.000) 0.648 1.186 ( 0.000 -2.119 0.000) 2.119 1.186 ( 0.000 2.119 -0.000) 2.119 1.208 ( 0.000 -1.178 -0.000) 1.178 1.208 ( -0.000 1.178 0.000) 1.178 1.243 ( 0.000 -0.934 0.000) 0.934 1.243 ( 0.000 0.934 0.000) 0.934 1.316 ( 0.000 -0.622 0.000) 0.622 1.316 ( 0.000 0.622 0.000) 0.622 1.420 ( 0.000 -1.243 -0.000) 1.243 1.420 ( 0.000 1.243 0.000) 1.243 1.531 ( 0.000 -1.161 0.000) 1.161 1.531 ( 0.000 1.161 -0.000) 1.161 1.581 ( 0.000 -0.999 0.000) 0.999 1.581 ( 0.000 0.999 -0.000) 0.999 1.728 ( 0.000 -1.465 -0.000) 1.465 1.728 ( 0.000 1.465 0.000) 1.465 1.742 ( 0.000 -0.714 -0.000) 0.714 1.742 ( 0.000 0.714 0.000) 0.714 1.875 ( 0.000 -0.080 0.000) 0.080 1.875 ( 0.000 0.080 0.000) 0.080 1.994 ( 0.000 -0.327 -0.000) 0.327 1.994 ( 0.000 0.327 -0.000) 0.327 2.033 ( 0.000 -0.379 0.000) 0.379 2.033 ( 0.000 0.379 0.000) 0.379 2.105 ( 0.000 -0.409 -0.000) 0.409 2.105 ( 0.000 0.409 0.000) 0.409 2.201 ( 0.000 -0.333 0.000) 0.333 2.201 ( 0.000 0.333 0.000) 0.333 2.276 ( 0.000 -0.971 0.000) 0.971 2.276 ( 0.000 0.971 0.000) 0.971 2.299 ( 0.000 -0.936 0.000) 0.936 2.299 ( 0.000 0.936 0.000) 0.936 2.401 ( 0.000 -0.632 0.000) 0.632 2.401 ( 0.000 0.632 -0.000) 0.632 4.085 ( 0.000 -0.305 -0.000) 0.305 4.085 ( 0.000 0.305 -0.000) 0.305 4.104 ( 0.000 -0.129 0.000) 0.129 4.104 ( 0.000 0.129 -0.000) 0.129 6.338 ( 0.000 -1.254 -0.000) 1.254 6.338 ( 0.000 1.254 0.000) 1.254 6.372 ( 0.000 -0.837 -0.000) 0.837 6.372 ( 0.000 0.837 0.000) 0.837 6.452 ( 0.000 -1.305 0.000) 1.305 6.452 ( 0.000 1.305 0.000) 1.305 6.576 ( 0.000 -1.170 0.000) 1.170 6.576 ( 0.000 1.170 -0.000) 1.170 6.661 ( 0.000 -0.434 0.000) 0.434 6.661 ( -0.000 0.434 0.000) 0.434 6.720 ( 0.000 -1.053 -0.000) 1.053 6.720 ( 0.000 1.053 0.000) 1.053 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.163 ( -8.763 0.000 8.303) 12.072 0.170 ( -5.041 0.000 8.010) 9.464 0.305 ( 1.570 0.000 5.220) 5.451 0.356 ( 8.722 0.000 -8.901) 12.462 0.380 ( 0.482 0.000 2.455) 2.502 0.537 ( -3.903 0.000 3.243) 5.075 0.595 ( 1.577 0.000 -7.298) 7.467 0.618 ( 1.509 0.000 -4.598) 4.839 0.641 ( -1.979 0.000 3.790) 4.276 0.689 ( -3.079 0.000 3.798) 4.889 0.739 ( 1.137 0.000 -3.878) 4.041 0.764 ( 3.951 0.000 -1.666) 4.288 0.830 ( -0.621 0.000 2.666) 2.738 0.896 ( 0.079 0.000 -2.650) 2.651 0.926 ( -1.608 0.000 3.827) 4.151 0.988 ( 1.415 0.000 -0.752) 1.602 0.996 ( -2.127 0.000 0.751) 2.256 1.035 ( -1.515 0.000 -2.863) 3.239 1.052 ( 1.027 0.000 0.026) 1.028 1.065 ( 0.678 0.000 -1.013) 1.219 1.163 ( 0.057 0.000 -0.286) 0.292 1.165 ( -1.801 0.000 -0.787) 1.966 1.210 ( 1.206 0.000 1.906) 2.255 1.220 ( -3.751 0.000 -0.128) 3.753 1.227 ( -0.054 0.000 -0.259) 0.265 1.250 ( 3.274 0.000 -1.191) 3.484 1.294 ( 0.298 0.000 2.649) 2.666 1.324 ( 0.186 0.000 0.035) 0.189 1.327 ( 0.832 0.000 0.141) 0.844 1.334 ( -2.872 0.000 -0.555) 2.925 1.401 ( 0.509 0.000 2.867) 2.912 1.457 ( -0.671 0.000 -1.906) 2.021 1.484 ( 2.722 0.000 0.959) 2.886 1.509 ( -0.934 0.000 -1.338) 1.631 1.562 ( 0.493 0.000 -0.055) 0.496 1.569 ( -0.805 0.000 -0.733) 1.089 1.613 ( 1.993 0.000 3.830) 4.317 1.704 ( -1.852 0.000 -4.554) 4.917 1.853 ( 0.734 0.000 1.501) 1.671 1.865 ( 0.138 0.000 0.098) 0.170 1.909 ( -0.925 0.000 0.385) 1.002 1.923 ( 0.998 0.000 -0.884) 1.333 1.996 ( -0.048 0.000 1.314) 1.315 2.010 ( 0.207 0.000 0.010) 0.207 2.082 ( 0.016 0.000 0.025) 0.030 2.082 ( -0.357 0.000 0.266) 0.445 2.134 ( -2.366 0.000 -1.010) 2.572 2.134 ( 1.342 0.000 -0.492) 1.430 2.191 ( -0.061 0.000 1.031) 1.032 2.200 ( -1.054 0.000 1.132) 1.547 2.209 ( 0.611 0.000 0.694) 0.924 2.222 ( 0.763 0.000 -1.146) 1.377 2.248 ( -1.208 0.000 0.248) 1.233 2.277 ( -0.127 0.000 -1.684) 1.688 2.393 ( 2.336 0.000 0.437) 2.377 2.400 ( -0.292 0.000 -0.176) 0.341 4.081 ( -0.208 0.000 0.459) 0.504 4.093 ( 0.273 0.000 -0.532) 0.598 4.104 ( 0.192 0.000 0.415) 0.458 4.112 ( -0.225 0.000 -0.335) 0.403 6.341 ( -0.641 0.000 -0.372) 0.741 6.343 ( -0.290 0.000 -0.636) 0.699 6.395 ( -1.532 0.000 2.181) 2.666 6.437 ( 0.198 0.000 1.110) 1.128 6.454 ( 1.720 0.000 -0.828) 1.909 6.502 ( -0.392 0.000 -2.256) 2.290 6.549 ( -1.538 0.000 1.734) 2.317 6.576 ( 1.121 0.000 -0.792) 1.373 6.601 ( 1.839 0.000 0.188) 1.849 6.608 ( -0.944 0.000 -0.369) 1.014 6.729 ( 1.229 0.000 0.473) 1.317 6.739 ( -2.244 0.000 -0.401) 2.279 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.143 ( 2.190 0.000 5.268) 5.705 0.202 ( 12.785 0.000 -3.296) 13.204 0.416 ( 3.944 0.000 -5.836) 7.044 0.424 ( 1.223 0.000 11.082) 11.149 0.435 ( -1.118 0.000 -7.837) 7.916 0.453 ( 0.181 0.000 4.247) 4.251 0.570 ( -0.005 0.000 3.233) 3.233 0.607 ( -1.335 0.000 3.219) 3.485 0.650 ( 0.970 0.000 -2.547) 2.725 0.739 ( 4.725 0.000 -4.489) 6.517 0.758 ( 3.049 0.000 -2.758) 4.112 0.773 ( -3.692 0.000 1.797) 4.106 0.835 ( 2.752 0.000 1.679) 3.223 0.839 ( -3.480 0.000 -1.437) 3.765 0.933 ( 0.292 0.000 1.900) 1.922 0.968 ( 0.140 0.000 0.813) 0.825 0.992 ( -3.093 0.000 1.181) 3.311 1.022 ( 1.428 0.000 0.352) 1.471 1.051 ( -1.172 0.000 0.160) 1.182 1.063 ( -0.232 0.000 -1.378) 1.398 1.082 ( -1.424 0.000 -1.188) 1.854 1.147 ( -1.379 0.000 0.437) 1.446 1.182 ( -1.008 0.000 0.587) 1.166 1.202 ( 1.049 0.000 -0.647) 1.233 1.254 ( -1.506 0.000 -0.845) 1.727 1.268 ( -0.800 0.000 2.198) 2.339 1.296 ( -2.386 0.000 -0.097) 2.388 1.297 ( -3.607 0.000 -1.145) 3.785 1.301 ( 0.002 0.000 1.268) 1.268 1.345 ( 0.025 0.000 -2.674) 2.674 1.413 ( -0.749 0.000 3.394) 3.475 1.461 ( 0.395 0.000 -0.965) 1.043 1.511 ( -0.807 0.000 0.475) 0.936 1.520 ( 2.333 0.000 -1.448) 2.746 1.553 ( -0.107 0.000 0.041) 0.115 1.575 ( 1.306 0.000 0.440) 1.378 1.685 ( 2.991 0.000 2.515) 3.908 1.697 ( 1.574 0.000 -3.541) 3.875 1.838 ( -1.753 0.000 0.488) 1.819 1.849 ( -1.004 0.000 -0.127) 1.012 1.868 ( -2.313 0.000 0.074) 2.314 1.927 ( 0.265 0.000 -0.818) 0.860 1.967 ( -1.779 0.000 1.575) 2.376 1.993 ( -1.168 0.000 -1.311) 1.756 2.068 ( -1.091 0.000 -0.138) 1.100 2.095 ( 0.179 0.000 -0.041) 0.184 2.099 ( -0.278 0.000 0.653) 0.710 2.141 ( -0.454 0.000 -0.430) 0.625 2.213 ( 0.947 0.000 -0.584) 1.113 2.222 ( 0.257 0.000 1.720) 1.740 2.232 ( 2.687 0.000 1.526) 3.090 2.261 ( 0.871 0.000 0.474) 0.992 2.288 ( 3.483 0.000 -1.174) 3.676 2.297 ( 2.233 0.000 0.593) 2.311 2.385 ( -0.858 0.000 -0.540) 1.014 2.443 ( 1.848 0.000 -3.242) 3.732 4.078 ( -0.116 0.000 0.338) 0.358 4.098 ( 0.336 0.000 -0.534) 0.630 4.106 ( -0.310 0.000 -0.359) 0.474 4.108 ( 0.109 0.000 0.544) 0.555 6.337 ( 0.241 0.000 0.257) 0.352 6.341 ( 0.283 0.000 0.052) 0.288 6.387 ( 0.264 0.000 1.316) 1.342 6.438 ( -0.401 0.000 1.364) 1.421 6.485 ( 0.651 0.000 -0.531) 0.840 6.493 ( -0.038 0.000 -2.578) 2.578 6.520 ( -0.841 0.000 1.215) 1.478 6.588 ( 0.183 0.000 -0.104) 0.211 6.589 ( -0.487 0.000 -0.901) 1.024 6.624 ( 0.312 0.000 0.550) 0.632 6.691 ( -1.285 0.000 0.203) 1.301 6.742 ( -0.110 0.000 0.445) 0.458 ======================= Grid point 51 (19/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 4.438 0.000 -2.532) 5.109 0.333 ( -3.697 0.000 1.291) 3.916 0.392 ( 1.137 0.000 -1.407) 1.810 0.436 ( 4.948 0.000 1.295) 5.115 0.501 ( 4.107 0.000 -3.898) 5.662 0.611 ( 1.457 0.000 4.874) 5.087 0.613 ( 2.499 0.000 -0.495) 2.548 0.629 ( 10.913 0.000 0.557) 10.927 0.665 ( -2.948 0.000 2.106) 3.623 0.701 ( -2.915 0.000 0.620) 2.980 0.701 ( -0.756 0.000 -2.641) 2.747 0.792 ( -0.150 0.000 0.255) 0.296 0.854 ( -3.143 0.000 3.977) 5.069 0.855 ( 1.269 0.000 -1.102) 1.681 0.947 ( 1.579 0.000 -1.595) 2.245 0.952 ( 1.562 0.000 0.410) 1.615 0.999 ( 1.269 0.000 0.250) 1.294 1.038 ( -0.133 0.000 1.000) 1.009 1.038 ( -0.595 0.000 -1.908) 1.998 1.069 ( 0.213 0.000 0.127) 0.248 1.094 ( 2.065 0.000 -2.020) 2.889 1.108 ( -0.769 0.000 0.252) 0.809 1.153 ( -2.089 0.000 1.183) 2.400 1.163 ( -6.472 0.000 -2.549) 6.955 1.187 ( -3.576 0.000 2.294) 4.249 1.200 ( -1.979 0.000 -0.471) 2.034 1.253 ( 0.586 0.000 1.046) 1.198 1.276 ( -1.328 0.000 -0.814) 1.557 1.306 ( -2.379 0.000 -1.437) 2.779 1.313 ( 0.943 0.000 -0.367) 1.012 1.390 ( -1.529 0.000 2.698) 3.101 1.444 ( -1.331 0.000 -2.060) 2.453 1.507 ( 0.738 0.000 0.595) 0.948 1.555 ( -0.364 0.000 0.802) 0.880 1.577 ( 3.015 0.000 -0.664) 3.087 1.616 ( 1.681 0.000 1.555) 2.290 1.709 ( -0.342 0.000 -1.598) 1.634 1.730 ( 0.715 0.000 -0.421) 0.830 1.811 ( -0.713 0.000 0.794) 1.067 1.821 ( -1.169 0.000 0.334) 1.216 1.853 ( 0.543 0.000 1.223) 1.338 1.928 ( 0.049 0.000 -1.189) 1.190 1.939 ( -1.217 0.000 1.697) 2.088 1.962 ( -0.987 0.000 -2.903) 3.067 2.064 ( 0.365 0.000 0.495) 0.615 2.093 ( -0.207 0.000 -0.402) 0.452 2.095 ( -0.269 0.000 0.694) 0.744 2.125 ( -0.887 0.000 -0.567) 1.053 2.223 ( 0.511 0.000 -1.066) 1.182 2.224 ( -0.270 0.000 1.466) 1.491 2.261 ( -0.755 0.000 1.637) 1.802 2.273 ( 0.571 0.000 0.755) 0.947 2.348 ( 1.842 0.000 1.501) 2.376 2.355 ( 2.963 0.000 -1.747) 3.440 2.375 ( 0.103 0.000 0.594) 0.603 2.455 ( -0.062 0.000 -2.542) 2.543 4.077 ( -0.032 0.000 0.293) 0.295 4.097 ( -0.265 0.000 -0.732) 0.778 4.107 ( 0.384 0.000 -0.161) 0.416 4.109 ( -0.081 0.000 0.565) 0.571 6.345 ( 0.366 0.000 0.606) 0.708 6.355 ( 0.817 0.000 0.587) 1.006 6.405 ( 1.188 0.000 0.064) 1.189 6.425 ( -1.064 0.000 1.837) 2.123 6.464 ( -1.578 0.000 0.270) 1.601 6.488 ( 0.055 0.000 -3.003) 3.004 6.535 ( 1.237 0.000 -0.023) 1.237 6.583 ( -0.640 0.000 0.400) 0.755 6.589 ( 0.636 0.000 -0.725) 0.965 6.621 ( -0.665 0.000 0.759) 1.009 6.681 ( 0.176 0.000 -0.042) 0.181 6.732 ( -0.698 0.000 -0.493) 0.855 ======================= Grid point 52 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( -5.098 0.000 0.751) 5.153 0.317 ( 4.888 0.000 -5.684) 7.497 0.464 ( -1.553 0.000 1.242) 1.989 0.473 ( 3.768 0.000 0.567) 3.811 0.533 ( -6.981 0.000 3.092) 7.635 0.580 ( 3.490 0.000 -1.076) 3.652 0.631 ( -0.698 0.000 0.761) 1.033 0.649 ( 0.810 0.000 -2.291) 2.430 0.684 ( 0.759 0.000 3.825) 3.899 0.705 ( -2.935 0.000 2.450) 3.823 0.762 ( -1.014 0.000 -1.083) 1.484 0.792 ( 1.622 0.000 -2.800) 3.236 0.894 ( 8.557 0.000 0.480) 8.570 0.904 ( 3.671 0.000 2.429) 4.402 0.920 ( -4.504 0.000 -0.523) 4.534 0.970 ( -4.514 0.000 -0.933) 4.609 0.982 ( 0.276 0.000 0.464) 0.539 0.994 ( -1.333 0.000 -0.978) 1.654 1.033 ( -1.205 0.000 -1.552) 1.965 1.034 ( 1.253 0.000 -0.968) 1.583 1.092 ( -2.872 0.000 0.761) 2.971 1.099 ( 1.618 0.000 0.837) 1.822 1.126 ( -1.697 0.000 0.507) 1.771 1.156 ( -0.243 0.000 0.063) 0.251 1.167 ( 2.377 0.000 0.776) 2.500 1.179 ( 2.310 0.000 0.522) 2.368 1.235 ( -1.453 0.000 -1.423) 2.034 1.247 ( -0.835 0.000 -1.844) 2.024 1.287 ( 0.571 0.000 2.281) 2.352 1.333 ( 0.197 0.000 -1.835) 1.846 1.374 ( -0.159 0.000 1.674) 1.682 1.418 ( 0.189 0.000 -1.993) 2.002 1.537 ( -1.133 0.000 0.216) 1.154 1.537 ( 1.653 0.000 0.281) 1.676 1.626 ( -1.534 0.000 1.498) 2.144 1.636 ( 2.071 0.000 0.510) 2.133 1.691 ( -0.138 0.000 -0.443) 0.464 1.713 ( -1.344 0.000 -2.244) 2.616 1.811 ( 0.378 0.000 1.106) 1.169 1.820 ( 0.251 0.000 0.667) 0.713 1.867 ( 0.632 0.000 1.582) 1.704 1.914 ( -0.819 0.000 -2.306) 2.447 1.920 ( -0.887 0.000 1.434) 1.686 1.962 ( 1.164 0.000 -2.076) 2.380 2.075 ( 0.455 0.000 0.625) 0.773 2.089 ( -0.099 0.000 -0.691) 0.698 2.093 ( -0.030 0.000 0.724) 0.725 2.108 ( -0.424 0.000 -0.452) 0.620 2.215 ( -0.819 0.000 0.927) 1.237 2.234 ( 0.700 0.000 -0.708) 0.995 2.252 ( -0.168 0.000 1.857) 1.865 2.276 ( 0.042 0.000 0.169) 0.174 2.356 ( -0.804 0.000 1.069) 1.338 2.394 ( 0.657 0.000 1.710) 1.832 2.402 ( 1.707 0.000 -2.431) 2.971 2.433 ( -1.458 0.000 -1.625) 2.183 4.079 ( 0.109 0.000 0.342) 0.359 4.091 ( -0.137 0.000 -0.712) 0.725 4.107 ( -0.273 0.000 0.464) 0.538 4.114 ( 0.308 0.000 -0.145) 0.340 6.354 ( 0.308 0.000 1.000) 1.046 6.367 ( 0.017 0.000 -0.077) 0.079 6.410 ( -0.436 0.000 2.682) 2.717 6.433 ( 1.459 0.000 -0.236) 1.478 6.437 ( -0.883 0.000 -0.360) 0.954 6.482 ( -0.077 0.000 -3.340) 3.341 6.558 ( 0.838 0.000 0.544) 0.999 6.566 ( -0.944 0.000 0.268) 0.981 6.600 ( -1.301 0.000 0.274) 1.330 6.607 ( 0.955 0.000 -0.160) 0.968 6.693 ( 0.802 0.000 0.599) 1.001 6.715 ( -0.691 0.000 -1.175) 1.364 ======================= Grid point 53 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.148 ( -2.698 0.000 2.586) 3.737 0.356 ( -4.573 0.000 0.536) 4.604 0.409 ( -3.133 0.000 -1.527) 3.485 0.414 ( -5.656 0.000 2.450) 6.164 0.477 ( 0.870 0.000 -3.254) 3.368 0.605 ( 0.046 0.000 0.752) 0.753 0.646 ( -3.739 0.000 2.951) 4.763 0.655 ( 1.110 0.000 1.031) 1.516 0.656 ( -0.392 0.000 -2.793) 2.820 0.665 ( 1.978 0.000 0.361) 2.011 0.774 ( -0.819 0.000 2.222) 2.368 0.793 ( -2.540 0.000 -5.142) 5.735 0.828 ( -5.865 0.000 1.851) 6.150 0.877 ( 1.962 0.000 2.285) 3.012 0.958 ( 0.152 0.000 -3.204) 3.208 0.968 ( -0.428 0.000 1.828) 1.877 0.984 ( -1.327 0.000 -2.205) 2.574 1.022 ( 1.538 0.000 -0.226) 1.554 1.027 ( 0.264 0.000 1.840) 1.859 1.036 ( -0.859 0.000 1.640) 1.851 1.096 ( 5.152 0.000 1.326) 5.319 1.121 ( -1.009 0.000 -0.869) 1.332 1.141 ( 4.762 0.000 -2.359) 5.314 1.171 ( 1.661 0.000 -0.592) 1.763 1.211 ( 0.798 0.000 -1.527) 1.723 1.239 ( 1.507 0.000 -0.620) 1.629 1.243 ( 2.689 0.000 0.474) 2.731 1.248 ( 2.422 0.000 1.906) 3.082 1.297 ( -2.262 0.000 -0.996) 2.472 1.308 ( 0.867 0.000 0.403) 0.956 1.391 ( 1.253 0.000 2.315) 2.632 1.444 ( 1.442 0.000 -1.967) 2.439 1.522 ( -0.116 0.000 -0.672) 0.682 1.555 ( -1.076 0.000 1.647) 1.967 1.574 ( -1.865 0.000 -0.581) 1.953 1.647 ( -1.282 0.000 -0.310) 1.319 1.678 ( -1.813 0.000 0.282) 1.834 1.720 ( 2.282 0.000 -0.226) 2.293 1.820 ( 0.225 0.000 0.759) 0.792 1.823 ( 0.256 0.000 -0.220) 0.337 1.894 ( 1.428 0.000 2.836) 3.175 1.897 ( -0.361 0.000 -2.690) 2.715 1.910 ( -0.047 0.000 0.542) 0.544 1.982 ( 0.997 0.000 -2.017) 2.250 2.083 ( -0.105 0.000 -1.135) 1.140 2.083 ( 0.285 0.000 0.614) 0.677 2.101 ( 0.771 0.000 1.282) 1.496 2.109 ( 0.506 0.000 -0.602) 0.787 2.199 ( -0.750 0.000 0.867) 1.147 2.244 ( 0.133 0.000 -0.182) 0.226 2.260 ( 0.382 0.000 1.676) 1.719 2.277 ( -0.478 0.000 0.714) 0.859 2.332 ( -1.519 0.000 -0.203) 1.533 2.377 ( -2.838 0.000 -0.787) 2.945 2.398 ( -0.483 0.000 2.347) 2.396 2.426 ( 0.308 0.000 -3.645) 3.658 4.083 ( 0.165 0.000 0.478) 0.506 4.088 ( 0.027 0.000 -0.658) 0.658 4.101 ( -0.281 0.000 0.295) 0.408 4.118 ( 0.086 0.000 -0.151) 0.174 6.358 ( -0.525 0.000 -0.469) 0.704 6.358 ( -0.117 0.000 0.601) 0.613 6.416 ( 0.293 0.000 1.145) 1.182 6.426 ( -0.112 0.000 0.462) 0.476 6.459 ( -0.114 0.000 0.298) 0.319 6.476 ( 1.131 0.000 -2.370) 2.626 6.548 ( -0.603 0.000 -1.243) 1.382 6.571 ( 0.221 0.000 1.096) 1.119 6.575 ( -0.879 0.000 0.600) 1.064 6.623 ( 0.434 0.000 0.492) 0.656 6.701 ( -0.284 0.000 -1.522) 1.548 6.714 ( 1.019 0.000 0.937) 1.385 ======================= Grid point 54 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.157 ( 2.138 0.000 7.324) 7.630 0.239 ( -1.424 0.000 -2.228) 2.644 0.289 ( -5.565 0.000 2.309) 6.025 0.351 ( -1.611 0.000 -2.657) 3.107 0.515 ( -10.933 0.000 7.517) 13.267 0.539 ( 3.936 0.000 -4.867) 6.260 0.584 ( -3.161 0.000 3.339) 4.598 0.632 ( -0.941 0.000 -6.943) 7.006 0.678 ( -1.366 0.000 3.513) 3.769 0.679 ( 1.632 0.000 1.318) 2.098 0.713 ( 1.872 0.000 -3.787) 4.225 0.747 ( -1.642 0.000 1.691) 2.357 0.821 ( 0.612 0.000 0.004) 0.612 0.887 ( -0.115 0.000 -0.976) 0.983 0.968 ( 0.826 0.000 -1.496) 1.709 0.970 ( -2.176 0.000 1.098) 2.437 0.994 ( 1.471 0.000 1.778) 2.308 1.000 ( 2.326 0.000 0.300) 2.345 1.056 ( -0.468 0.000 -0.811) 0.936 1.058 ( 1.412 0.000 -0.501) 1.498 1.114 ( 3.134 0.000 -2.051) 3.745 1.163 ( -0.747 0.000 -0.606) 0.962 1.196 ( -1.675 0.000 0.283) 1.699 1.201 ( 0.943 0.000 -2.188) 2.382 1.224 ( 3.125 0.000 2.942) 4.292 1.267 ( 1.066 0.000 -0.168) 1.079 1.280 ( 1.302 0.000 0.501) 1.395 1.308 ( 1.282 0.000 1.255) 1.794 1.313 ( 2.041 0.000 0.119) 2.044 1.320 ( 1.688 0.000 -1.409) 2.199 1.427 ( 1.408 0.000 1.920) 2.381 1.457 ( 0.493 0.000 -0.836) 0.970 1.499 ( -3.737 0.000 0.146) 3.739 1.527 ( 0.528 0.000 -0.796) 0.955 1.561 ( -0.382 0.000 -0.389) 0.545 1.595 ( -2.856 0.000 -1.495) 3.224 1.631 ( -2.674 0.000 2.630) 3.751 1.743 ( -0.354 0.000 -2.873) 2.895 1.834 ( 0.717 0.000 1.457) 1.624 1.841 ( 1.517 0.000 -0.126) 1.522 1.890 ( 0.784 0.000 -2.305) 2.434 1.909 ( 0.206 0.000 1.126) 1.145 1.950 ( 2.777 0.000 1.906) 3.368 1.998 ( 0.824 0.000 -1.097) 1.372 2.084 ( 0.314 0.000 -1.131) 1.174 2.089 ( 0.040 0.000 0.855) 0.856 2.118 ( 0.416 0.000 -1.035) 1.115 2.131 ( 1.727 0.000 0.234) 1.742 2.189 ( -0.362 0.000 1.195) 1.248 2.228 ( -1.932 0.000 0.983) 2.168 2.244 ( -2.704 0.000 1.407) 3.048 2.258 ( -1.241 0.000 -0.198) 1.257 2.296 ( -1.385 0.000 -1.166) 1.810 2.320 ( -2.202 0.000 -0.186) 2.209 2.397 ( -2.233 0.000 -3.567) 4.208 2.398 ( 0.217 0.000 1.103) 1.124 4.085 ( -0.158 0.000 0.578) 0.599 4.089 ( 0.158 0.000 -0.585) 0.606 4.099 ( 0.097 0.000 0.239) 0.258 4.117 ( -0.142 0.000 -0.217) 0.259 6.349 ( -0.182 0.000 -0.747) 0.769 6.353 ( -0.347 0.000 -0.570) 0.667 6.425 ( 0.842 0.000 -1.816) 2.001 6.432 ( 0.203 0.000 2.530) 2.538 6.432 ( -1.799 0.000 0.258) 1.818 6.510 ( 0.884 0.000 -1.189) 1.482 6.540 ( 0.988 0.000 -0.643) 1.179 6.570 ( -0.666 0.000 1.445) 1.591 6.573 ( 0.523 0.000 0.431) 0.678 6.624 ( -0.472 0.000 0.381) 0.607 6.703 ( 0.858 0.000 -0.888) 1.234 6.740 ( 1.156 0.000 0.809) 1.411 ======================= Grid point 55 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( -0.223 4.743 4.487) 6.533 0.232 ( -4.226 3.579 6.218) 8.326 0.352 ( 4.452 2.740 -4.853) 7.132 0.402 ( 3.823 3.657 -7.617) 9.274 0.467 ( -3.877 7.279 8.611) 11.923 0.541 ( -2.946 0.628 3.408) 4.549 0.597 ( 1.410 -0.840 1.005) 1.925 0.629 ( -1.072 -0.640 -0.378) 1.305 0.649 ( -0.064 2.710 -3.583) 4.493 0.678 ( -0.026 -0.797 -0.148) 0.811 0.722 ( -0.030 -0.334 -0.531) 0.628 0.761 ( 3.756 -0.385 -2.988) 4.815 0.836 ( -1.725 0.512 1.740) 2.503 0.886 ( 0.785 -0.898 -1.892) 2.236 0.933 ( -1.465 0.521 3.498) 3.828 0.975 ( -0.695 -0.933 1.156) 1.640 1.000 ( 1.102 0.871 -1.145) 1.812 1.017 ( -0.579 -0.919 -0.537) 1.212 1.041 ( 0.353 -1.142 -1.112) 1.633 1.055 ( -0.011 -0.673 -1.307) 1.470 1.166 ( -0.514 -0.083 -0.161) 0.545 1.173 ( -0.921 0.257 -0.459) 1.060 1.195 ( 1.044 -0.679 0.924) 1.551 1.211 ( -1.986 -1.260 -0.021) 2.352 1.228 ( 0.910 0.224 0.377) 1.010 1.237 ( 0.687 0.536 -0.395) 0.957 1.287 ( 0.629 -0.336 1.845) 1.978 1.309 ( -0.747 -0.509 0.017) 0.904 1.327 ( -1.131 -0.441 0.379) 1.272 1.340 ( 0.713 0.094 0.092) 0.725 1.412 ( 0.532 0.565 1.279) 1.496 1.447 ( -0.040 -0.885 -1.194) 1.487 1.477 ( 1.290 0.048 1.731) 2.159 1.513 ( -0.814 0.120 -1.638) 1.833 1.573 ( 0.655 0.928 -0.099) 1.140 1.576 ( -1.357 0.426 -0.387) 1.474 1.627 ( 1.945 1.232 2.961) 3.750 1.701 ( -1.810 -0.240 -3.734) 4.156 1.828 ( 0.645 -2.007 1.629) 2.665 1.847 ( -0.001 -1.644 -0.185) 1.654 1.918 ( 0.317 0.491 -0.070) 0.589 1.928 ( -0.126 0.691 -1.026) 1.244 1.999 ( 0.076 -0.080 1.549) 1.553 2.014 ( 0.298 0.180 0.274) 0.443 2.076 ( -0.214 -0.286 0.656) 0.747 2.092 ( -0.445 0.366 -0.700) 0.907 2.109 ( 0.081 -0.887 -0.059) 0.892 2.137 ( -0.899 -0.131 -1.868) 2.078 2.190 ( 0.405 -0.497 1.496) 1.627 2.198 ( -0.158 0.127 0.738) 0.766 2.214 ( 0.994 0.373 0.901) 1.392 2.226 ( -0.421 0.320 -1.060) 1.185 2.248 ( -0.319 0.300 0.937) 1.035 2.290 ( -0.445 0.446 -1.422) 1.555 2.355 ( 0.942 -2.437 0.943) 2.778 2.379 ( -0.144 -1.933 -0.725) 2.070 4.081 ( -0.151 -0.010 0.508) 0.530 4.093 ( 0.218 0.013 -0.559) 0.600 4.102 ( 0.153 -0.098 0.392) 0.432 4.111 ( -0.212 -0.122 -0.328) 0.409 6.333 ( 0.098 -0.383 -0.277) 0.483 6.335 ( -0.621 -0.481 -0.506) 0.935 6.389 ( -0.555 -0.616 1.633) 1.831 6.405 ( -0.088 -2.248 1.265) 2.581 6.449 ( 1.287 -0.527 0.190) 1.404 6.478 ( -0.534 -1.989 -1.193) 2.380 6.507 ( -1.852 -1.616 2.227) 3.317 6.547 ( 2.239 -1.736 -0.622) 2.901 6.619 ( 0.424 2.083 0.259) 2.141 6.631 ( -1.035 2.098 -0.415) 2.376 6.743 ( 0.305 1.055 0.898) 1.419 6.767 ( -0.204 0.884 -1.208) 1.511 ======================= Grid point 56 (24/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.179 ( 0.067 4.879 2.324) 5.405 0.305 ( 7.244 4.173 -1.150) 8.438 0.390 ( -1.239 1.319 -4.331) 4.694 0.453 ( -0.377 1.559 -1.032) 1.907 0.489 ( 2.235 3.809 3.013) 5.346 0.494 ( 2.937 2.805 2.155) 4.598 0.585 ( -0.868 -1.237 4.569) 4.813 0.622 ( 0.065 3.181 2.321) 3.938 0.653 ( 1.131 0.402 -2.510) 2.782 0.723 ( 0.790 -1.435 -0.659) 1.765 0.754 ( 0.237 0.318 -1.597) 1.646 0.775 ( 2.431 0.372 -2.283) 3.356 0.829 ( 0.208 -0.278 -0.769) 0.844 0.868 ( 0.022 1.542 -0.023) 1.542 0.940 ( 0.862 0.283 2.909) 3.047 0.956 ( -0.710 -0.156 0.389) 0.824 0.997 ( -2.206 -0.013 0.442) 2.250 1.026 ( 0.008 -1.388 -1.188) 1.827 1.040 ( -0.114 0.159 0.113) 0.226 1.054 ( 0.868 -0.201 -0.234) 0.921 1.090 ( -1.904 0.933 -0.738) 2.245 1.148 ( -0.453 0.085 0.220) 0.510 1.186 ( -1.114 0.253 1.374) 1.787 1.203 ( -0.020 0.005 -0.565) 0.565 1.247 ( -1.259 -0.657 -0.211) 1.436 1.258 ( -1.483 -0.746 0.431) 1.715 1.281 ( -1.256 -0.332 -0.826) 1.539 1.298 ( -0.718 -0.048 1.353) 1.533 1.319 ( -1.590 0.536 -1.086) 1.998 1.326 ( 0.287 -0.851 -1.131) 1.444 1.412 ( -0.977 -0.249 2.420) 2.622 1.461 ( 0.745 -0.336 -1.083) 1.357 1.506 ( 0.396 -0.311 0.273) 0.573 1.524 ( 1.749 0.220 -0.918) 1.988 1.552 ( -0.484 0.327 0.276) 0.646 1.586 ( 0.961 0.835 0.506) 1.370 1.676 ( 1.490 -0.591 -0.579) 1.705 1.695 ( 1.992 0.124 -0.023) 1.996 1.819 ( -1.466 -1.630 0.716) 2.306 1.834 ( -0.862 -1.453 -0.491) 1.759 1.876 ( -2.250 0.944 -0.094) 2.441 1.929 ( 0.308 0.245 -0.440) 0.590 1.966 ( -2.318 -0.123 1.504) 2.766 1.999 ( -1.087 0.325 -0.993) 1.507 2.067 ( -0.697 0.053 0.449) 0.831 2.092 ( 0.048 -0.321 -0.188) 0.375 2.104 ( -0.372 0.182 0.523) 0.667 2.126 ( -0.350 -1.043 -0.878) 1.407 2.214 ( 1.189 -0.009 -1.092) 1.614 2.221 ( 0.785 -0.018 1.623) 1.803 2.240 ( 1.612 0.672 1.338) 2.200 2.267 ( 0.968 0.233 0.110) 1.002 2.275 ( 3.005 -0.851 0.228) 3.131 2.295 ( 1.377 -0.243 -0.075) 1.401 2.369 ( -0.176 -1.454 -0.489) 1.544 2.398 ( 2.481 -3.065 -1.782) 4.327 4.079 ( -0.086 0.057 0.404) 0.417 4.097 ( 0.199 -0.134 -0.542) 0.593 4.104 ( -0.171 -0.095 -0.006) 0.196 4.107 ( 0.001 -0.119 0.141) 0.184 6.327 ( 0.126 -0.890 -0.061) 0.901 6.338 ( 0.210 0.088 0.152) 0.274 6.382 ( -0.131 -0.455 0.879) 0.999 6.421 ( 0.947 -1.399 1.276) 2.118 6.461 ( -0.917 -2.090 0.235) 2.294 6.484 ( 1.605 -0.811 -0.163) 1.806 6.495 ( 0.556 -0.815 -0.699) 1.210 6.584 ( 0.432 0.436 -0.666) 0.906 6.624 ( 0.049 2.068 0.095) 2.070 6.626 ( 1.139 -0.556 0.504) 1.364 6.704 ( -2.799 1.819 -0.248) 3.347 6.758 ( -0.826 0.724 -0.084) 1.102 ======================= Grid point 57 (25/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 4.109 1.595 -0.828) 4.485 0.354 ( 1.089 -0.700 -1.298) 1.833 0.387 ( -3.341 3.749 0.008) 5.022 0.449 ( 2.704 0.289 -0.556) 2.776 0.544 ( 1.345 2.924 0.218) 3.226 0.589 ( 1.817 -1.062 0.327) 2.130 0.623 ( 1.512 -0.532 1.500) 2.195 0.651 ( 6.027 1.716 -0.926) 6.335 0.690 ( -1.426 1.690 0.519) 2.271 0.695 ( 2.904 1.962 0.255) 3.514 0.726 ( -0.298 -0.531 1.447) 1.570 0.808 ( 0.163 1.752 -0.597) 1.858 0.859 ( 0.298 0.901 1.168) 1.505 0.875 ( -1.662 1.189 0.915) 2.239 0.946 ( 1.281 -0.208 -0.426) 1.366 0.950 ( 0.249 -0.192 -1.920) 1.946 0.986 ( -0.013 -0.652 1.144) 1.317 1.012 ( -0.272 -1.120 -1.261) 1.708 1.034 ( 1.673 -0.910 0.668) 2.019 1.080 ( 0.756 1.182 -0.383) 1.454 1.105 ( 0.664 0.707 -1.103) 1.469 1.137 ( -1.831 1.252 1.958) 2.959 1.150 ( -2.720 -0.050 -0.989) 2.895 1.170 ( -2.988 0.717 0.774) 3.169 1.186 ( -1.971 -0.313 0.439) 2.043 1.201 ( -2.228 0.221 0.411) 2.276 1.241 ( -1.281 0.171 -1.361) 1.877 1.288 ( -0.126 0.041 0.339) 0.364 1.300 ( -1.557 -0.115 -1.873) 2.438 1.323 ( 0.459 0.573 -0.494) 0.884 1.392 ( -0.997 0.184 2.407) 2.612 1.453 ( -1.067 0.463 -1.628) 2.001 1.509 ( 0.498 0.161 0.576) 0.778 1.550 ( -0.406 -0.125 0.569) 0.710 1.567 ( 2.404 -0.830 -0.524) 2.597 1.618 ( 1.238 0.036 1.387) 1.859 1.694 ( 0.251 -0.976 -1.411) 1.734 1.727 ( 0.619 -0.163 -0.246) 0.686 1.788 ( -1.151 -1.553 0.490) 1.994 1.820 ( -0.314 -0.806 -0.059) 0.867 1.857 ( 0.141 0.632 0.997) 1.189 1.928 ( -1.204 -0.112 1.199) 1.702 1.940 ( 0.370 0.273 -0.157) 0.486 1.969 ( -1.170 0.433 -2.448) 2.748 2.061 ( -0.085 -0.233 0.691) 0.735 2.087 ( -0.486 -0.604 -0.017) 0.776 2.096 ( -0.259 0.055 0.221) 0.345 2.117 ( -0.319 -0.538 -0.688) 0.930 2.220 ( 0.183 -0.217 -0.857) 0.903 2.230 ( 0.064 0.382 0.965) 1.040 2.255 ( -0.856 -0.425 1.608) 1.870 2.276 ( 0.092 0.103 0.501) 0.520 2.332 ( 1.785 -1.301 0.590) 2.286 2.337 ( 2.308 -1.196 -0.259) 2.612 2.376 ( 0.965 -0.208 -0.038) 0.988 2.431 ( 0.714 -1.787 -1.988) 2.767 4.078 ( -0.047 0.094 0.310) 0.327 4.096 ( -0.214 -0.053 -0.603) 0.642 4.103 ( 0.234 -0.294 -0.089) 0.387 4.107 ( -0.043 -0.156 0.353) 0.389 6.334 ( 0.402 -1.150 1.156) 1.679 6.350 ( 0.866 -0.113 0.051) 0.875 6.382 ( -0.157 -0.611 -0.203) 0.663 6.433 ( -1.133 -1.306 -0.795) 1.903 6.444 ( 0.474 -0.281 2.086) 2.158 6.508 ( 0.732 0.661 -1.675) 1.944 6.520 ( 1.476 -0.970 0.518) 1.840 6.582 ( 0.111 1.020 -0.971) 1.412 6.619 ( -0.555 1.752 1.086) 2.135 6.645 ( -1.496 -0.478 -0.875) 1.798 6.667 ( 0.965 0.954 0.374) 1.407 6.735 ( -1.092 0.167 -0.514) 1.219 ======================= Grid point 58 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( -2.488 3.447 0.440) 4.274 0.342 ( 2.060 1.233 -3.050) 3.882 0.394 ( -0.043 -1.304 1.378) 1.898 0.455 ( 0.791 -1.208 -2.123) 2.567 0.566 ( -0.696 0.857 1.046) 1.521 0.581 ( -1.091 1.232 0.097) 1.648 0.644 ( 0.326 -0.688 2.498) 2.612 0.667 ( 0.713 0.864 0.181) 1.135 0.712 ( -1.911 0.266 3.920) 4.369 0.738 ( 0.424 4.145 -0.073) 4.168 0.772 ( -2.610 2.302 -1.217) 3.687 0.804 ( 2.886 0.149 -2.461) 3.795 0.879 ( 2.999 -1.442 0.855) 3.436 0.902 ( -1.463 -1.232 -1.157) 2.235 0.915 ( 3.470 1.165 0.686) 3.725 0.951 ( -1.216 -1.313 -1.578) 2.386 0.988 ( -0.046 -0.089 0.970) 0.975 1.013 ( -3.113 0.556 -1.164) 3.369 1.033 ( 1.399 1.214 0.763) 2.004 1.053 ( -1.832 1.934 -0.961) 2.832 1.088 ( -0.652 0.342 0.885) 1.152 1.101 ( 0.927 -0.153 -0.449) 1.042 1.152 ( -1.118 0.654 1.834) 2.246 1.168 ( 2.777 0.438 0.183) 2.817 1.175 ( -0.328 1.483 -0.857) 1.744 1.189 ( 1.114 0.778 1.940) 2.369 1.209 ( -0.206 -0.840 -1.840) 2.033 1.258 ( -1.647 0.267 -3.288) 3.687 1.292 ( 0.300 0.310 2.517) 2.554 1.332 ( -0.079 -0.220 -1.043) 1.069 1.389 ( 0.105 1.172 1.666) 2.040 1.429 ( -0.127 0.808 -1.684) 1.872 1.530 ( 0.379 -0.467 0.435) 0.742 1.535 ( 0.053 -0.096 -0.119) 0.162 1.611 ( 0.180 -1.245 1.291) 1.802 1.623 ( 0.018 -1.083 0.187) 1.099 1.692 ( 0.174 0.180 -0.000) 0.251 1.716 ( -1.073 0.250 -2.027) 2.307 1.791 ( 0.847 -1.383 1.241) 2.043 1.813 ( -0.486 -1.194 -0.534) 1.396 1.870 ( 0.753 0.324 1.806) 1.984 1.907 ( -1.042 -0.145 0.663) 1.243 1.934 ( -0.662 0.773 -0.899) 1.358 1.967 ( 1.176 0.365 -1.904) 2.268 2.063 ( 0.220 -0.869 0.662) 1.115 2.076 ( -0.325 -0.903 -0.136) 0.969 2.097 ( 0.177 0.246 0.140) 0.333 2.111 ( -0.075 0.102 -0.621) 0.634 2.214 ( -1.102 -0.136 0.981) 1.482 2.235 ( 0.750 -0.041 -0.601) 0.962 2.247 ( 0.119 -0.325 1.726) 1.761 2.273 ( -0.146 -0.224 -0.025) 0.269 2.346 ( -0.387 -0.924 0.888) 1.339 2.375 ( 0.920 -1.641 -0.186) 1.891 2.397 ( 0.607 -0.330 -0.340) 0.770 2.422 ( -0.918 -0.835 -1.497) 1.945 4.079 ( 0.058 0.053 0.344) 0.353 4.090 ( -0.087 0.019 -0.652) 0.658 4.103 ( -0.291 -0.273 0.432) 0.588 4.111 ( 0.325 -0.262 -0.166) 0.449 6.350 ( 0.765 -0.607 1.808) 2.055 6.368 ( 0.160 -0.115 0.288) 0.349 6.374 ( 0.007 -1.316 -0.159) 1.326 6.403 ( -1.147 -1.390 -1.912) 2.627 6.460 ( 0.365 0.427 2.482) 2.545 6.509 ( -0.281 0.689 -1.961) 2.097 6.546 ( 0.649 -0.551 1.067) 1.365 6.582 ( -0.265 1.144 -1.727) 2.089 6.606 ( -0.872 0.633 0.936) 1.427 6.623 ( 0.499 1.356 -0.339) 1.484 6.691 ( 0.788 -0.043 0.715) 1.065 6.713 ( -0.653 -0.012 -1.144) 1.317 ======================= Grid point 59 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( -2.989 4.502 -0.118) 5.405 0.351 ( -3.957 -0.321 3.742) 5.455 0.369 ( -1.131 1.176 -2.212) 2.748 0.473 ( 2.158 0.284 -3.304) 3.956 0.521 ( -3.800 4.589 1.772) 6.216 0.587 ( -0.343 -2.488 -0.580) 2.578 0.620 ( -0.771 0.263 2.473) 2.604 0.650 ( -0.436 1.547 1.411) 2.139 0.693 ( -1.359 0.793 -2.279) 2.770 0.700 ( -0.910 1.336 0.115) 1.621 0.775 ( 0.088 0.622 0.501) 0.804 0.799 ( -3.218 -0.189 -1.084) 3.401 0.852 ( -4.191 2.572 1.074) 5.033 0.895 ( 0.711 1.145 1.236) 1.829 0.931 ( 1.258 -0.752 -1.243) 1.921 0.946 ( -0.615 -1.927 -0.716) 2.146 1.002 ( -0.865 0.185 -1.014) 1.346 1.007 ( 2.323 -0.296 -0.436) 2.382 1.050 ( -0.636 1.206 0.766) 1.564 1.066 ( 0.294 1.802 0.959) 2.062 1.093 ( -1.967 -0.356 -1.410) 2.447 1.106 ( 5.172 0.605 2.013) 5.583 1.162 ( 2.143 -0.047 -0.315) 2.167 1.184 ( 1.191 1.367 -0.430) 1.864 1.210 ( 0.584 -1.450 0.143) 1.570 1.221 ( 1.932 0.698 -1.486) 2.535 1.239 ( 1.659 -0.408 -1.129) 2.048 1.253 ( 2.348 0.338 0.965) 2.561 1.297 ( -0.417 -0.182 0.076) 0.461 1.322 ( 0.207 0.871 -0.247) 0.929 1.394 ( 0.274 0.220 2.150) 2.178 1.444 ( 0.976 0.016 -1.262) 1.596 1.524 ( 0.181 0.078 -0.644) 0.674 1.547 ( -0.748 -0.518 1.016) 1.364 1.573 ( -1.492 -0.151 -0.758) 1.680 1.635 ( -0.462 -1.130 0.826) 1.474 1.676 ( -2.143 0.134 -0.815) 2.296 1.716 ( 1.508 -0.091 0.322) 1.544 1.798 ( -0.003 -1.713 0.034) 1.714 1.813 ( 0.474 -1.013 0.162) 1.131 1.884 ( -0.596 -0.407 0.044) 0.723 1.903 ( 1.556 0.146 1.558) 2.206 1.925 ( -0.038 1.114 -0.150) 1.124 1.986 ( 0.833 0.266 -2.040) 2.220 2.072 ( 0.396 -0.803 0.753) 1.170 2.080 ( 0.708 -0.371 -0.324) 0.862 2.099 ( 0.020 -0.013 0.281) 0.282 2.115 ( 0.662 0.205 -0.813) 1.068 2.194 ( -0.857 -0.378 0.870) 1.278 2.243 ( -0.179 -0.237 0.808) 0.860 2.261 ( 0.560 0.153 0.679) 0.894 2.273 ( -0.050 -0.211 0.341) 0.405 2.329 ( -1.132 -0.366 -0.238) 1.214 2.355 ( -2.456 -1.810 -0.162) 3.056 2.389 ( -1.192 -0.712 1.301) 1.903 2.409 ( -0.375 -1.231 -2.795) 3.077 4.082 ( 0.099 -0.042 0.360) 0.375 4.090 ( 0.103 0.136 -0.487) 0.516 4.097 ( -0.244 -0.290 0.281) 0.472 4.115 ( 0.116 -0.215 -0.184) 0.306 6.352 ( -0.810 -0.030 0.010) 0.811 6.367 ( -0.276 -0.212 -0.182) 0.393 6.376 ( 0.326 -1.890 -0.455) 1.971 6.398 ( 0.745 -1.358 1.070) 1.883 6.462 ( -0.848 -0.506 2.163) 2.378 6.495 ( -0.317 0.125 -1.852) 1.883 6.538 ( -1.415 -1.066 -0.173) 1.780 6.571 ( -0.201 1.342 -0.739) 1.545 6.605 ( 0.228 1.571 1.017) 1.886 6.650 ( 1.766 1.691 0.042) 2.445 6.683 ( -0.956 -0.508 -0.908) 1.413 6.723 ( 1.247 0.362 0.165) 1.309 ======================= Grid point 60 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( 1.017 2.139 1.712) 2.922 0.278 ( -1.175 3.933 3.797) 5.591 0.361 ( -0.652 5.940 -2.182) 6.361 0.387 ( -4.980 2.295 -0.621) 5.519 0.544 ( 3.059 0.119 -3.096) 4.354 0.571 ( -1.064 -1.106 1.738) 2.318 0.595 ( -6.312 5.383 5.208) 9.795 0.644 ( 0.550 0.402 -3.543) 3.608 0.661 ( -3.294 -0.497 2.048) 3.911 0.683 ( 0.242 1.570 -0.152) 1.596 0.715 ( 1.526 -0.027 -1.599) 2.211 0.747 ( -2.689 -0.236 0.816) 2.820 0.837 ( 1.064 1.354 -0.736) 1.873 0.884 ( -0.877 -0.370 -1.137) 1.483 0.942 ( 0.140 -1.053 1.489) 1.829 0.973 ( 1.509 -0.471 0.247) 1.600 0.999 ( -0.069 0.026 -0.495) 0.500 1.014 ( -1.282 1.217 1.630) 2.404 1.045 ( 0.711 -0.793 -1.003) 1.463 1.053 ( -0.449 -0.501 -1.305) 1.468 1.113 ( 3.723 0.301 -1.521) 4.033 1.161 ( -0.531 -0.246 -0.203) 0.619 1.192 ( -0.603 -0.221 0.323) 0.719 1.204 ( 0.667 0.148 -0.437) 0.811 1.227 ( 2.257 0.146 1.489) 2.708 1.261 ( 1.572 0.096 -0.431) 1.633 1.282 ( 0.454 -1.621 0.057) 1.684 1.283 ( 1.215 0.040 0.544) 1.332 1.320 ( 1.866 -0.202 -0.585) 1.966 1.328 ( 0.646 0.811 -0.741) 1.274 1.410 ( 0.535 -0.835 2.661) 2.840 1.453 ( 0.048 -0.633 -0.739) 0.974 1.496 ( -3.220 -0.117 0.424) 3.250 1.536 ( 0.102 0.427 -0.966) 1.061 1.560 ( 0.008 0.252 -0.345) 0.427 1.606 ( -1.703 0.475 -1.204) 2.139 1.628 ( -2.098 0.223 2.186) 3.038 1.736 ( -0.117 -0.348 -1.999) 2.033 1.808 ( 0.602 -2.053 1.419) 2.567 1.830 ( 1.233 -1.156 -0.089) 1.692 1.881 ( 1.093 -0.177 -0.328) 1.154 1.927 ( 0.353 1.023 -0.454) 1.173 1.954 ( 2.587 0.323 2.048) 3.315 1.998 ( 0.757 -0.039 -0.876) 1.159 2.079 ( 0.056 -0.701 0.750) 1.028 2.094 ( 0.666 0.818 -1.427) 1.775 2.103 ( 0.183 -1.002 0.440) 1.110 2.136 ( 1.452 0.157 -1.273) 1.937 2.182 ( -0.440 -0.402 1.235) 1.371 2.226 ( -1.754 -0.469 1.262) 2.211 2.249 ( -2.684 0.664 0.886) 2.903 2.260 ( -0.997 0.052 -0.504) 1.119 2.289 ( -2.454 -0.734 -0.057) 2.562 2.310 ( -1.352 -0.565 -0.392) 1.517 2.365 ( -1.580 -1.769 -0.483) 2.421 2.383 ( -0.624 -1.754 -1.116) 2.171 4.083 ( -0.114 -0.068 0.536) 0.553 4.090 ( 0.106 0.021 -0.471) 0.483 4.098 ( 0.166 -0.061 0.187) 0.258 4.115 ( -0.109 -0.177 -0.249) 0.325 6.337 ( -0.489 -0.600 -0.577) 0.966 6.352 ( -0.615 -0.781 -1.239) 1.588 6.388 ( 0.374 -0.980 0.352) 1.106 6.413 ( -0.019 -1.378 2.695) 3.027 6.439 ( -0.884 -0.801 0.244) 1.217 6.496 ( -0.184 -2.454 -0.149) 2.465 6.509 ( -0.140 -0.098 -1.396) 1.406 6.555 ( -1.679 -0.450 1.414) 2.241 6.610 ( 0.281 1.868 0.153) 1.896 6.655 ( -1.083 1.549 -0.567) 1.974 6.702 ( 2.596 1.172 -0.223) 2.857 6.753 ( 1.416 0.516 0.184) 1.519 ======================= Grid point 61 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( -3.147 2.756 1.569) 4.468 0.316 ( 2.522 3.222 -0.766) 4.163 0.414 ( 2.269 2.306 0.314) 3.250 0.481 ( -0.366 2.644 -4.781) 5.476 0.523 ( 0.063 -0.998 3.974) 4.098 0.559 ( -2.098 -0.231 4.493) 4.964 0.613 ( 0.994 -0.131 -1.632) 1.916 0.642 ( -3.062 4.071 4.740) 6.958 0.676 ( 0.915 1.154 -4.219) 4.468 0.708 ( 0.876 2.174 -1.177) 2.623 0.740 ( 2.873 -1.154 -1.956) 3.662 0.747 ( -0.443 1.596 -0.001) 1.656 0.842 ( -2.204 0.032 1.053) 2.442 0.861 ( 0.731 -1.267 -1.001) 1.772 0.951 ( 0.071 1.156 1.989) 2.302 0.966 ( -0.574 -0.250 2.136) 2.226 0.995 ( 0.358 -0.779 -0.317) 0.914 1.016 ( -0.461 -1.065 0.390) 1.224 1.018 ( 0.175 0.725 -3.325) 3.408 1.060 ( 0.367 1.034 -1.956) 2.243 1.153 ( 0.164 -0.625 0.841) 1.061 1.172 ( -0.758 0.132 -0.373) 0.855 1.190 ( 0.697 -0.198 0.320) 0.792 1.195 ( -0.309 -0.565 -0.270) 0.698 1.235 ( 0.025 0.268 0.732) 0.780 1.248 ( 0.431 0.080 -0.004) 0.439 1.291 ( 0.004 0.711 0.088) 0.716 1.300 ( -0.670 -0.239 -0.083) 0.716 1.314 ( -1.002 -0.538 0.718) 1.345 1.338 ( 1.028 -0.353 -1.021) 1.491 1.412 ( -0.232 -0.355 0.573) 0.713 1.427 ( 0.391 -0.863 -0.377) 1.020 1.484 ( 0.510 0.455 1.161) 1.347 1.508 ( -0.212 -0.516 -0.949) 1.101 1.586 ( -0.983 0.387 0.098) 1.061 1.591 ( 0.528 0.484 -0.307) 0.780 1.661 ( 1.330 1.761 1.407) 2.617 1.699 ( -1.552 0.173 -2.044) 2.572 1.781 ( 0.546 -1.996 1.509) 2.561 1.804 ( -0.154 -2.131 -0.548) 2.206 1.933 ( 1.141 0.951 0.558) 1.587 1.951 ( -0.846 1.361 -1.052) 1.917 1.986 ( 0.418 -1.013 1.632) 1.966 2.009 ( -0.080 -0.724 -0.094) 0.735 2.072 ( 0.150 -0.042 1.222) 1.232 2.081 ( -0.173 -0.570 1.139) 1.285 2.119 ( -0.407 0.881 -1.730) 1.983 2.137 ( -1.158 0.059 -2.467) 2.726 2.184 ( 0.709 0.048 0.876) 1.128 2.195 ( 0.925 -0.313 -0.009) 0.976 2.225 ( -0.220 0.599 0.731) 0.970 2.233 ( -0.186 0.309 -0.456) 0.581 2.256 ( -0.060 0.364 1.362) 1.411 2.291 ( -0.179 -0.443 1.170) 1.264 2.306 ( -0.027 -1.597 -1.171) 1.981 2.334 ( 0.097 -1.899 -1.126) 2.210 4.082 ( -0.093 0.116 0.464) 0.488 4.091 ( 0.126 -0.236 -0.159) 0.311 4.102 ( 0.091 0.088 0.026) 0.130 4.108 ( -0.116 -0.144 -0.332) 0.380 6.331 ( -0.478 0.164 -0.303) 0.589 6.332 ( 0.429 0.256 -0.237) 0.554 6.366 ( -0.848 -1.265 0.847) 1.743 6.369 ( 0.332 -1.131 0.294) 1.215 6.435 ( 0.942 -0.604 0.712) 1.327 6.442 ( -0.408 -1.149 -0.068) 1.221 6.488 ( -1.160 -0.367 0.654) 1.381 6.512 ( 1.183 -1.381 -0.653) 1.932 6.668 ( 0.350 2.177 0.033) 2.206 6.680 ( -0.561 1.934 -0.876) 2.196 6.762 ( -0.132 0.607 0.715) 0.947 6.774 ( 0.269 -0.068 -0.266) 0.385 ======================= Grid point 62 (30/40) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 1.430 3.732 -2.206) 4.565 0.355 ( 0.361 1.319 1.796) 2.257 0.463 ( 1.133 2.613 -2.157) 3.573 0.482 ( 1.309 0.791 0.430) 1.589 0.521 ( 0.690 0.145 1.227) 1.415 0.565 ( 2.575 3.688 0.876) 4.582 0.600 ( -1.557 1.823 3.364) 4.131 0.652 ( 1.363 0.027 -1.183) 1.806 0.673 ( 0.589 0.247 -2.462) 2.543 0.709 ( -2.434 0.757 1.022) 2.747 0.755 ( 0.868 -0.375 -1.892) 2.115 0.806 ( 4.516 1.613 -0.106) 4.797 0.826 ( 0.119 0.717 0.070) 0.731 0.882 ( 2.059 -0.569 -0.379) 2.170 0.934 ( -0.420 -0.290 3.503) 3.540 0.964 ( -1.367 -0.491 0.184) 1.464 0.989 ( -1.582 -0.105 0.697) 1.732 0.993 ( 0.034 -0.762 -2.525) 2.637 1.037 ( 1.166 0.266 -0.809) 1.444 1.072 ( 0.162 1.070 -0.210) 1.102 1.120 ( -1.522 1.575 -0.615) 2.275 1.159 ( 1.001 1.215 0.611) 1.688 1.186 ( -0.817 -0.345 0.691) 1.124 1.197 ( -0.659 -0.449 0.532) 0.959 1.228 ( -1.834 -0.949 0.360) 2.096 1.248 ( -1.449 -0.561 -0.882) 1.787 1.277 ( -0.005 0.041 -0.615) 0.616 1.290 ( -0.815 -0.504 0.655) 1.161 1.311 ( 0.479 -0.094 0.103) 0.499 1.333 ( -1.336 0.019 -1.191) 1.790 1.403 ( -0.666 -0.150 1.027) 1.233 1.443 ( 0.911 -1.178 -0.336) 1.526 1.502 ( 0.729 -0.143 0.141) 0.756 1.518 ( 1.107 -0.741 -0.244) 1.355 1.573 ( -0.277 1.207 -0.061) 1.240 1.602 ( 0.546 0.347 0.229) 0.686 1.676 ( 0.038 0.785 -1.248) 1.475 1.703 ( 1.684 0.522 1.171) 2.116 1.780 ( -0.977 -1.758 0.619) 2.104 1.791 ( -0.554 -2.291 -0.472) 2.404 1.905 ( -2.202 1.530 -0.452) 2.719 1.942 ( -0.084 0.893 0.001) 0.897 1.960 ( -2.299 -0.447 1.383) 2.720 1.996 ( -0.718 -0.756 -0.623) 1.215 2.069 ( -0.618 0.056 1.369) 1.503 2.078 ( -0.439 -0.684 0.793) 1.135 2.107 ( -0.523 0.166 -0.374) 0.664 2.113 ( -0.435 -0.176 -1.838) 1.897 2.212 ( 1.187 0.117 -1.312) 1.773 2.225 ( 1.033 0.375 0.581) 1.244 2.252 ( 1.059 -0.144 0.275) 1.104 2.256 ( 1.914 -0.623 0.917) 2.212 2.270 ( 0.794 0.211 0.918) 1.232 2.290 ( 0.140 -0.136 0.541) 0.575 2.327 ( 1.887 -1.740 -0.633) 2.644 2.348 ( 2.150 -1.625 -1.271) 2.980 4.081 ( -0.026 0.153 0.402) 0.431 4.092 ( 0.045 -0.281 -0.107) 0.304 4.103 ( -0.084 0.024 -0.087) 0.124 4.105 ( -0.039 -0.049 -0.219) 0.228 6.315 ( -0.376 -0.024 -0.198) 0.426 6.340 ( 0.063 -0.144 0.068) 0.172 6.369 ( 0.625 -0.509 0.629) 1.022 6.389 ( 1.316 -1.204 1.084) 2.087 6.432 ( -0.410 -0.513 -0.135) 0.671 6.459 ( 1.131 -1.330 -0.027) 1.746 6.492 ( 1.328 0.349 -0.177) 1.384 6.549 ( 2.004 -2.239 -0.196) 3.011 6.661 ( -0.964 2.278 -0.447) 2.514 6.671 ( -0.084 1.946 -0.072) 1.949 6.735 ( -2.001 0.969 0.167) 2.229 6.765 ( -1.083 -0.124 -0.169) 1.103 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 2.203 4.629 -2.020) 5.510 0.371 ( 1.893 1.818 0.155) 2.629 0.449 ( -2.487 2.172 0.513) 3.342 0.491 ( -0.680 2.774 -3.161) 4.260 0.571 ( 2.241 -0.067 -0.482) 2.293 0.597 ( 1.139 -1.353 2.374) 2.961 0.608 ( -0.396 1.295 2.543) 2.881 0.657 ( 1.788 0.133 -0.492) 1.860 0.680 ( 0.583 -3.135 1.018) 3.347 0.719 ( 1.497 0.532 -1.824) 2.419 0.770 ( 2.251 3.741 0.220) 4.372 0.841 ( 1.714 1.298 -0.052) 2.151 0.883 ( 1.394 0.815 0.900) 1.848 0.903 ( -1.263 0.947 0.038) 1.579 0.920 ( -1.413 -1.682 0.161) 2.203 0.947 ( 0.138 -0.136 -0.529) 0.563 0.980 ( -1.024 -0.337 0.114) 1.084 0.998 ( 1.847 -0.103 -1.391) 2.314 1.036 ( 1.258 1.110 0.110) 1.681 1.096 ( 1.879 -0.056 0.045) 1.880 1.118 ( 0.158 0.933 -0.323) 0.999 1.141 ( -3.714 0.052 0.537) 3.753 1.155 ( -2.580 -0.013 1.495) 2.982 1.182 ( -0.687 0.324 0.221) 0.791 1.193 ( -0.824 0.660 0.117) 1.063 1.218 ( -0.565 0.718 -0.112) 0.921 1.247 ( -1.592 0.245 -1.251) 2.039 1.278 ( -0.161 -0.752 0.601) 0.976 1.298 ( -1.338 -0.066 -1.983) 2.393 1.327 ( 0.314 -0.421 0.120) 0.538 1.400 ( 0.294 0.729 1.324) 1.540 1.450 ( -0.161 -0.848 -0.370) 0.939 1.513 ( 0.467 0.237 0.422) 0.672 1.545 ( 1.315 -1.153 -0.354) 1.784 1.563 ( -0.731 1.240 -0.223) 1.457 1.611 ( -0.044 -0.682 0.643) 0.938 1.688 ( 1.101 0.664 -0.572) 1.408 1.726 ( 0.381 0.113 0.266) 0.478 1.755 ( -0.884 -1.320 -0.236) 1.606 1.785 ( -0.138 -2.131 -0.075) 2.137 1.879 ( -0.342 1.238 0.611) 1.422 1.923 ( -1.131 -0.431 1.578) 1.989 1.950 ( 0.581 0.659 -0.412) 0.970 1.974 ( -0.907 -0.051 -1.932) 2.135 2.054 ( -0.857 -0.363 0.847) 1.258 2.065 ( -0.829 -1.106 0.580) 1.499 2.099 ( -0.097 0.126 -0.277) 0.319 2.108 ( 0.037 -0.290 -0.751) 0.806 2.219 ( 0.110 0.295 -0.623) 0.697 2.237 ( 0.150 0.238 1.104) 1.139 2.247 ( -1.262 -0.304 1.077) 1.686 2.275 ( -0.131 -0.339 -0.794) 0.873 2.301 ( 1.658 -1.299 0.773) 2.243 2.314 ( 1.532 -0.853 0.103) 1.757 2.368 ( 1.822 -0.264 -0.177) 1.850 2.395 ( 1.603 -1.371 -1.150) 2.402 4.082 ( -0.000 0.232 0.331) 0.404 4.094 ( 0.186 -0.235 0.066) 0.307 4.098 ( -0.217 0.029 -0.444) 0.494 4.104 ( -0.070 -0.132 0.019) 0.150 6.317 ( 0.468 -0.131 0.522) 0.713 6.346 ( 0.416 -0.413 0.073) 0.591 6.378 ( 0.004 0.049 0.397) 0.400 6.406 ( -0.346 -1.180 -0.117) 1.236 6.435 ( 0.865 -0.038 0.905) 1.252 6.480 ( 0.813 -1.771 -0.274) 1.968 6.529 ( 1.911 0.646 -0.418) 2.060 6.580 ( 0.721 -1.714 -0.475) 1.920 6.643 ( -0.606 1.878 0.440) 2.022 6.665 ( -0.417 1.672 -0.514) 1.798 6.699 ( -1.055 1.169 0.238) 1.593 6.737 ( -1.247 -0.107 -0.601) 1.388 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.653 3.318 -0.233) 3.389 0.382 ( -2.474 3.002 -1.023) 4.022 0.420 ( 1.671 1.911 -0.620) 2.613 0.466 ( -0.134 1.619 -2.853) 3.283 0.586 ( -0.040 0.929 1.376) 1.661 0.614 ( -1.209 0.147 2.439) 2.726 0.621 ( -0.586 -0.377 -0.477) 0.844 0.648 ( 1.042 -1.538 -0.481) 1.919 0.708 ( -0.189 -0.599 3.883) 3.934 0.769 ( 2.219 -2.384 -0.302) 3.271 0.830 ( -1.150 3.338 0.353) 3.548 0.839 ( -2.613 2.316 0.997) 3.631 0.866 ( 1.528 -1.356 -2.219) 3.016 0.883 ( 1.299 1.895 -2.125) 3.130 0.935 ( 2.685 0.300 -0.434) 2.736 0.938 ( -1.800 0.485 -0.466) 1.921 0.975 ( 0.465 -1.118 0.929) 1.526 1.007 ( -1.110 -1.064 -1.058) 1.867 1.056 ( -0.833 0.219 0.428) 0.962 1.077 ( 0.639 -0.416 -1.067) 1.311 1.110 ( -0.534 1.194 1.408) 1.922 1.119 ( -0.999 1.923 0.528) 2.231 1.146 ( 1.094 -0.110 1.628) 1.964 1.185 ( 1.555 0.687 -0.199) 1.711 1.190 ( 0.616 0.221 0.258) 0.704 1.211 ( -0.455 0.928 -0.474) 1.137 1.216 ( -0.234 0.907 -0.934) 1.323 1.260 ( -1.221 -0.243 -2.618) 2.899 1.293 ( 0.473 -0.066 1.678) 1.744 1.321 ( -0.474 -0.690 -0.683) 1.081 1.416 ( 0.410 1.138 1.612) 2.016 1.442 ( -0.285 0.166 -0.566) 0.655 1.523 ( -0.061 -0.021 0.582) 0.586 1.537 ( -0.372 0.102 -0.764) 0.856 1.583 ( 1.610 -0.947 0.985) 2.112 1.597 ( -1.259 -1.100 -0.330) 1.704 1.703 ( 0.284 0.916 0.439) 1.055 1.723 ( -0.545 0.402 -1.292) 1.459 1.759 ( 1.070 -1.473 0.701) 1.951 1.774 ( -0.817 -2.045 -0.589) 2.280 1.882 ( 0.231 0.680 1.756) 1.897 1.904 ( -1.124 -0.212 1.292) 1.726 1.951 ( -0.298 0.761 -1.448) 1.663 1.972 ( 1.015 -0.014 -1.887) 2.142 2.046 ( 0.102 -0.596 0.759) 0.970 2.055 ( 0.044 -0.894 0.078) 0.899 2.101 ( 0.196 0.071 -0.027) 0.211 2.109 ( 0.149 -0.273 -0.599) 0.675 2.212 ( -1.180 0.087 1.283) 1.745 2.231 ( 0.075 -0.271 1.018) 1.056 2.245 ( 0.771 0.240 -0.195) 0.831 2.269 ( -0.203 -0.116 -0.707) 0.745 2.320 ( 0.040 -1.265 0.696) 1.444 2.335 ( 0.214 -1.777 -0.178) 1.798 2.391 ( 0.247 -0.122 -0.052) 0.280 2.405 ( -0.295 -0.704 -1.076) 1.319 4.082 ( -0.018 0.264 0.369) 0.454 4.093 ( -0.016 0.229 -0.573) 0.617 4.097 ( -0.240 -0.317 0.434) 0.588 4.105 ( 0.275 -0.255 -0.265) 0.459 6.336 ( 1.061 -0.241 1.164) 1.593 6.350 ( -0.173 -0.660 -0.360) 0.771 6.372 ( -0.484 0.250 0.404) 0.678 6.392 ( -0.528 -0.307 -1.052) 1.216 6.452 ( 0.102 -0.537 2.093) 2.163 6.486 ( -0.297 -1.841 -0.673) 1.983 6.554 ( -0.059 0.563 0.372) 0.677 6.584 ( 0.216 -0.769 -1.827) 1.994 6.640 ( 0.241 1.933 0.845) 2.123 6.656 ( -0.061 1.438 -0.257) 1.462 6.695 ( 0.299 0.442 0.512) 0.740 6.717 ( -0.331 0.110 -1.129) 1.181 ======================= Grid point 65 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( -2.875 4.208 -2.033) 5.487 0.385 ( -0.144 3.262 3.027) 4.452 0.420 ( -0.062 2.436 -1.314) 2.769 0.484 ( 1.826 -0.140 -2.471) 3.076 0.570 ( -0.585 1.308 -0.858) 1.669 0.581 ( -4.214 0.410 2.856) 5.107 0.604 ( -0.267 -1.112 3.419) 3.606 0.673 ( 0.768 -0.940 -0.803) 1.455 0.686 ( -1.042 -0.398 -0.346) 1.168 0.747 ( -2.414 3.396 -2.240) 4.731 0.772 ( -1.205 -1.215 -0.762) 1.873 0.827 ( -1.584 2.824 1.397) 3.527 0.902 ( -2.373 0.592 -0.647) 2.530 0.911 ( 2.073 0.582 -0.007) 2.153 0.915 ( -0.623 -0.605 1.218) 1.496 0.938 ( 1.609 1.385 -0.915) 2.312 0.977 ( -2.290 -1.891 0.165) 2.974 1.001 ( 2.165 -0.474 -1.016) 2.438 1.057 ( -0.649 -0.402 -1.591) 1.764 1.085 ( -1.113 0.196 0.788) 1.377 1.119 ( 0.854 0.870 0.349) 1.268 1.130 ( 3.073 1.875 0.268) 3.610 1.157 ( 0.342 0.224 1.001) 1.081 1.191 ( -0.382 -0.192 0.936) 1.029 1.204 ( 1.255 -0.149 -0.834) 1.514 1.223 ( 0.518 -0.599 -0.203) 0.818 1.240 ( 1.785 0.863 -1.073) 2.254 1.262 ( 1.751 0.251 0.078) 1.771 1.295 ( 0.118 0.172 -0.198) 0.287 1.328 ( 0.951 -0.417 -0.100) 1.043 1.403 ( -1.241 0.750 1.122) 1.833 1.442 ( -0.040 -0.351 -0.132) 0.378 1.517 ( -0.245 -0.454 0.224) 0.562 1.538 ( -0.423 -0.835 -0.029) 0.937 1.571 ( -0.350 0.465 -0.723) 0.928 1.611 ( 0.607 -0.790 0.745) 1.244 1.690 ( -1.828 1.156 -0.967) 2.369 1.721 ( 0.877 0.494 0.815) 1.295 1.757 ( -0.326 -1.874 -0.459) 1.957 1.781 ( 0.548 -1.840 0.239) 1.935 1.882 ( -0.693 0.283 0.589) 0.952 1.902 ( 1.224 -0.237 1.815) 2.202 1.950 ( 0.370 1.049 -0.325) 1.158 1.985 ( 0.512 -0.474 -1.675) 1.814 2.058 ( 0.590 -0.342 0.681) 0.964 2.069 ( 1.106 -0.556 0.021) 1.238 2.103 ( 0.143 0.357 -0.482) 0.616 2.115 ( 0.755 -0.120 -1.144) 1.376 2.192 ( -0.811 0.383 1.002) 1.344 2.234 ( -0.310 -0.651 1.630) 1.783 2.263 ( 0.009 0.052 -0.201) 0.208 2.270 ( 1.012 -0.071 -0.462) 1.114 2.313 ( -0.598 -0.971 -0.085) 1.143 2.314 ( -1.981 -1.586 0.208) 2.547 2.374 ( -1.874 -0.487 0.347) 1.967 2.384 ( -1.492 -0.930 -1.443) 2.275 4.083 ( 0.006 0.136 0.332) 0.359 4.090 ( -0.306 -0.241 0.282) 0.481 4.095 ( 0.231 0.279 -0.382) 0.527 4.110 ( 0.167 -0.290 -0.253) 0.419 6.337 ( -0.689 -0.680 -1.169) 1.517 6.352 ( -0.285 -0.354 -0.241) 0.515 6.371 ( 0.725 0.146 2.283) 2.399 6.385 ( -0.155 -0.184 -0.323) 0.402 6.442 ( -1.318 -0.833 1.687) 2.297 6.470 ( -0.855 -1.662 -0.597) 1.962 6.534 ( -1.405 0.278 -0.475) 1.509 6.574 ( -1.219 -1.047 -0.209) 1.621 6.648 ( 0.408 2.212 -0.000) 2.249 6.673 ( 1.345 0.894 -0.771) 1.789 6.701 ( 0.595 1.264 0.201) 1.412 6.728 ( 1.288 0.001 -0.200) 1.303 ======================= Grid point 66 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.651 5.113 -2.703) 5.820 0.365 ( -1.394 2.947 3.941) 5.115 0.429 ( -2.803 1.646 -1.005) 3.402 0.484 ( -0.537 4.437 -0.582) 4.507 0.510 ( 0.204 -2.399 1.658) 2.923 0.573 ( -0.245 0.736 2.622) 2.734 0.606 ( 0.425 -1.774 -0.171) 1.833 0.666 ( 0.026 0.081 -4.900) 4.901 0.692 ( 1.059 1.258 -0.697) 1.786 0.719 ( -2.497 -0.652 1.615) 3.044 0.741 ( 0.087 2.789 -0.789) 2.900 0.763 ( -4.774 3.438 2.092) 6.244 0.859 ( -0.220 0.076 -1.813) 1.828 0.878 ( -1.586 -0.039 0.475) 1.656 0.939 ( -0.640 0.757 1.360) 1.683 0.965 ( 1.435 -0.168 0.308) 1.478 0.975 ( 1.111 -1.225 0.186) 1.664 1.024 ( -0.002 -0.747 -0.295) 0.803 1.041 ( -1.028 -0.093 -1.831) 2.102 1.059 ( -0.561 1.302 -0.841) 1.648 1.125 ( 1.795 0.663 -0.618) 2.011 1.158 ( 0.132 0.146 0.979) 0.998 1.186 ( 0.045 -0.383 0.107) 0.400 1.203 ( 0.183 -0.345 0.461) 0.604 1.227 ( 1.682 -0.059 1.131) 2.028 1.243 ( 0.794 -1.228 -0.440) 1.527 1.280 ( 1.894 0.465 -0.861) 2.132 1.285 ( 0.360 0.365 -0.123) 0.528 1.313 ( 1.219 -0.120 0.071) 1.227 1.337 ( -0.217 0.009 -1.040) 1.063 1.402 ( 0.883 -0.069 1.413) 1.667 1.433 ( -0.762 -1.115 0.044) 1.351 1.495 ( -1.579 0.077 0.352) 1.620 1.525 ( -0.855 -1.228 -0.452) 1.563 1.577 ( 0.727 1.011 -0.301) 1.281 1.608 ( -0.851 -0.177 -0.037) 0.870 1.655 ( -0.960 1.978 0.187) 2.206 1.732 ( -0.642 -0.114 -1.252) 1.411 1.760 ( 0.772 -1.973 1.616) 2.665 1.795 ( 0.852 -1.898 -0.137) 2.085 1.890 ( 1.673 0.946 0.393) 1.962 1.940 ( 1.775 -0.251 0.767) 1.950 1.963 ( 0.822 0.650 0.444) 1.138 1.993 ( 0.735 -0.428 -0.342) 0.917 2.067 ( 0.136 -0.259 0.836) 0.885 2.083 ( 0.012 -0.792 0.612) 1.001 2.114 ( 1.035 0.936 -1.813) 2.288 2.136 ( 1.316 -0.157 -1.824) 2.255 2.181 ( -0.441 0.396 0.988) 1.153 2.214 ( -1.840 -0.559 1.054) 2.193 2.258 ( -0.670 -0.016 -0.298) 0.734 2.267 ( -2.014 0.771 0.286) 2.176 2.271 ( -1.603 -0.648 0.896) 1.948 2.301 ( -0.930 -0.456 0.233) 1.062 2.329 ( -1.903 -1.446 -0.502) 2.443 2.341 ( -1.219 -1.808 -1.327) 2.553 4.083 ( -0.104 0.062 0.480) 0.495 4.088 ( 0.083 -0.177 -0.043) 0.200 4.099 ( 0.179 0.184 -0.142) 0.294 4.110 ( -0.053 -0.233 -0.295) 0.379 6.324 ( -0.173 -0.214 -0.858) 0.901 6.343 ( -0.280 -0.105 -0.160) 0.340 6.376 ( -0.668 -0.608 -0.157) 0.917 6.385 ( -0.547 -1.031 1.927) 2.253 6.420 ( -0.174 -0.367 0.718) 0.825 6.453 ( -0.639 -1.570 -0.005) 1.695 6.506 ( -0.740 -0.100 -0.963) 1.218 6.533 ( -2.437 -1.305 0.773) 2.871 6.658 ( 0.541 2.275 -0.228) 2.350 6.686 ( 0.153 1.213 -1.009) 1.585 6.735 ( 2.024 1.264 0.306) 2.406 6.758 ( 1.301 -0.057 0.193) 1.317 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( -0.884 -0.837 -1.249) 1.744 0.341 ( -0.884 0.837 -1.249) 1.744 0.460 ( 0.235 -2.222 4.080) 4.651 0.460 ( 0.235 2.222 4.080) 4.651 0.540 ( 0.172 -1.537 -0.984) 1.833 0.540 ( 0.172 1.537 -0.984) 1.833 0.654 ( 1.819 -2.619 -1.819) 3.671 0.654 ( 1.819 2.619 -1.819) 3.671 0.701 ( 0.296 -1.772 -0.856) 1.991 0.701 ( 0.296 1.772 -0.856) 1.991 0.759 ( -1.687 -0.917 -0.113) 1.923 0.759 ( -1.687 0.917 -0.113) 1.923 0.844 ( -0.106 -0.417 1.175) 1.251 0.844 ( -0.106 0.417 1.175) 1.251 0.963 ( -0.853 -0.068 2.945) 3.066 0.963 ( -0.853 0.068 2.945) 3.066 0.993 ( -0.053 -0.816 -0.251) 0.855 0.993 ( -0.053 0.816 -0.251) 0.855 1.054 ( 0.885 -1.819 -4.092) 4.565 1.054 ( 0.885 1.819 -4.092) 4.565 1.166 ( 0.182 -1.601 1.415) 2.144 1.166 ( 0.182 1.601 1.415) 2.144 1.184 ( 0.129 -0.668 -0.249) 0.724 1.184 ( 0.129 0.668 -0.249) 0.724 1.242 ( 0.094 -0.395 0.405) 0.573 1.242 ( 0.094 0.395 0.405) 0.573 1.299 ( -1.498 -0.252 0.287) 1.546 1.299 ( -1.498 0.252 0.287) 1.546 1.320 ( 0.958 -1.139 -1.381) 2.030 1.320 ( 0.958 1.139 -1.381) 2.030 1.412 ( 0.059 -0.453 0.482) 0.664 1.412 ( 0.059 0.453 0.482) 0.664 1.495 ( 0.101 -0.606 0.250) 0.663 1.495 ( 0.101 0.606 0.250) 0.663 1.592 ( -0.106 -0.204 -0.295) 0.374 1.592 ( -0.106 0.204 -0.295) 0.374 1.695 ( 0.122 -1.096 0.197) 1.120 1.695 ( 0.122 1.096 0.197) 1.120 1.766 ( -0.135 -0.963 -0.124) 0.980 1.766 ( -0.135 0.963 -0.124) 0.980 1.957 ( 0.998 -1.219 1.220) 1.992 1.957 ( 0.998 1.219 1.220) 1.992 1.985 ( -0.693 -1.345 -0.616) 1.634 1.985 ( -0.693 1.345 -0.616) 1.634 2.074 ( 0.070 -0.174 1.538) 1.549 2.074 ( 0.070 0.174 1.538) 1.549 2.134 ( -0.840 -0.423 -2.195) 2.388 2.134 ( -0.840 0.423 -2.195) 2.388 2.189 ( 0.816 -0.257 0.094) 0.861 2.189 ( 0.816 0.257 0.094) 0.861 2.236 ( -0.334 -0.204 0.013) 0.392 2.236 ( -0.334 0.204 0.013) 0.392 2.266 ( -0.023 -0.888 1.506) 1.749 2.266 ( -0.023 0.888 1.506) 1.749 2.305 ( 0.087 -0.749 -1.159) 1.383 2.305 ( 0.087 0.749 -1.159) 1.383 4.085 ( 0.002 -0.217 0.226) 0.313 4.085 ( 0.002 0.217 0.226) 0.313 4.105 ( 0.003 -0.148 -0.225) 0.269 4.105 ( 0.003 0.148 -0.225) 0.269 6.339 ( -0.174 -0.148 -0.065) 0.238 6.339 ( -0.174 0.148 -0.065) 0.238 6.350 ( -0.020 -0.233 0.141) 0.273 6.350 ( -0.020 0.233 0.141) 0.273 6.429 ( 0.202 -0.118 0.274) 0.361 6.429 ( 0.202 0.118 0.274) 0.361 6.490 ( -0.033 -0.577 0.066) 0.582 6.490 ( -0.033 0.577 0.066) 0.582 6.699 ( 0.039 -0.361 -0.525) 0.638 6.699 ( 0.039 0.361 -0.525) 0.638 6.769 ( -0.024 -0.212 0.298) 0.366 6.769 ( -0.024 0.212 0.298) 0.366 ======================= Grid point 69 (36/40) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 1.582 -2.275 -0.630) 2.842 0.344 ( 1.582 2.275 -0.630) 2.842 0.486 ( 1.390 -0.189 2.155) 2.572 0.486 ( 1.390 0.189 2.155) 2.572 0.557 ( 1.402 -2.525 -1.125) 3.099 0.557 ( 1.402 2.525 -1.125) 3.099 0.657 ( -2.830 -1.990 2.068) 4.031 0.657 ( -2.830 1.990 2.068) 4.031 0.686 ( -0.179 -1.873 -4.230) 4.630 0.686 ( -0.179 1.873 -4.230) 4.630 0.783 ( 4.023 -2.326 0.119) 4.648 0.783 ( 4.023 2.326 0.119) 4.648 0.861 ( 1.039 -1.102 1.967) 2.483 0.861 ( 1.039 1.102 1.967) 2.483 0.943 ( -0.999 -0.989 0.594) 1.526 0.943 ( -0.999 0.989 0.594) 1.526 0.985 ( -0.451 -0.309 0.176) 0.575 0.985 ( -0.451 0.309 0.176) 0.575 1.068 ( 0.607 -1.546 -2.163) 2.727 1.068 ( 0.607 1.546 -2.163) 2.727 1.157 ( -0.695 -1.896 0.084) 2.021 1.157 ( -0.695 1.896 0.084) 2.021 1.193 ( 0.200 -1.010 0.552) 1.169 1.193 ( 0.200 1.010 0.552) 1.169 1.223 ( -1.710 -1.209 0.475) 2.148 1.223 ( -1.710 1.209 0.475) 2.148 1.282 ( -0.418 -0.267 0.055) 0.499 1.282 ( -0.418 0.267 0.055) 0.499 1.319 ( -0.770 -0.833 -0.754) 1.362 1.319 ( -0.770 0.833 -0.754) 1.362 1.416 ( 0.299 -1.167 0.362) 1.258 1.416 ( 0.299 1.167 0.362) 1.258 1.503 ( 0.690 -0.393 0.124) 0.803 1.503 ( 0.690 0.393 0.124) 0.803 1.595 ( 0.289 -0.823 -0.224) 0.901 1.595 ( 0.289 0.823 -0.224) 0.901 1.704 ( 0.613 -1.052 -0.102) 1.222 1.704 ( 0.613 1.052 -0.102) 1.222 1.756 ( -0.615 -0.126 0.210) 0.661 1.756 ( -0.615 0.126 0.210) 0.661 1.937 ( -2.193 -1.272 -0.010) 2.535 1.937 ( -2.193 1.272 -0.010) 2.535 1.971 ( -0.327 -1.308 0.214) 1.365 1.971 ( -0.327 1.308 0.214) 1.365 2.070 ( -0.751 -0.117 1.387) 1.582 2.070 ( -0.751 0.117 1.387) 1.582 2.111 ( -0.607 -0.153 -1.379) 1.515 2.111 ( -0.607 0.153 -1.379) 1.515 2.223 ( 1.807 -0.796 -1.169) 2.295 2.223 ( 1.807 0.796 -1.169) 2.295 2.245 ( 0.017 -0.541 1.283) 1.393 2.245 ( 0.017 0.541 1.283) 1.393 2.281 ( 0.798 -0.646 1.007) 1.438 2.281 ( 0.798 0.646 1.007) 1.438 2.320 ( 2.242 -0.849 -1.148) 2.659 2.320 ( 2.242 0.849 -1.148) 2.659 4.086 ( 0.018 -0.264 0.226) 0.348 4.086 ( 0.018 0.264 0.226) 0.348 4.104 ( -0.048 -0.034 -0.233) 0.240 4.104 ( -0.048 0.034 -0.233) 0.240 6.326 ( -0.294 -0.859 -0.093) 0.913 6.326 ( -0.294 0.859 -0.093) 0.913 6.371 ( 1.066 -0.563 0.668) 1.378 6.371 ( 1.066 0.563 0.668) 1.378 6.435 ( 0.456 -0.714 -0.116) 0.855 6.435 ( 0.456 0.714 -0.116) 0.855 6.510 ( 1.625 -1.338 -0.016) 2.105 6.510 ( 1.625 1.338 -0.016) 2.105 6.692 ( -0.566 -0.330 -0.486) 0.816 6.692 ( -0.566 0.330 -0.486) 0.816 6.753 ( -1.387 -0.829 0.176) 1.625 6.753 ( -1.387 0.829 0.176) 1.625 ======================= Grid point 71 (37/40) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 2.391 -1.254 -0.288) 2.715 0.392 ( 2.391 1.254 -0.288) 2.715 0.497 ( -1.219 -2.017 -2.806) 3.665 0.497 ( -1.219 2.017 -2.806) 3.665 0.574 ( 0.602 -0.615 1.289) 1.550 0.574 ( 0.602 0.615 1.289) 1.550 0.622 ( 0.233 -1.683 2.416) 2.954 0.622 ( 0.233 1.683 2.416) 2.954 0.695 ( 1.034 -2.298 -1.733) 3.058 0.695 ( 1.034 2.298 -1.733) 3.058 0.846 ( 1.945 -2.800 0.129) 3.412 0.846 ( 1.945 2.800 0.129) 3.412 0.880 ( -0.032 -0.703 0.761) 1.037 0.880 ( -0.032 0.703 0.761) 1.037 0.938 ( 0.120 -0.896 0.466) 1.017 0.938 ( 0.120 0.896 0.466) 1.017 0.983 ( 0.055 -0.865 -0.625) 1.068 0.983 ( 0.055 0.865 -0.625) 1.068 1.074 ( 0.682 -1.962 -1.020) 2.314 1.074 ( 0.682 1.962 -1.020) 2.314 1.140 ( -1.639 -0.678 0.346) 1.807 1.140 ( -1.639 0.678 0.346) 1.807 1.166 ( -0.865 -1.399 0.681) 1.781 1.166 ( -0.865 1.399 0.681) 1.781 1.213 ( -0.129 -0.970 -0.275) 1.016 1.213 ( -0.129 0.970 -0.275) 1.016 1.260 ( -1.411 -0.823 -0.190) 1.644 1.260 ( -1.411 0.823 -0.190) 1.644 1.309 ( -0.095 -0.958 -0.192) 0.982 1.309 ( -0.095 0.958 -0.192) 0.982 1.424 ( 0.441 -1.329 0.454) 1.472 1.424 ( 0.441 1.329 0.454) 1.472 1.522 ( 0.937 -0.761 0.098) 1.211 1.522 ( 0.937 0.761 0.098) 1.211 1.591 ( -0.705 -1.159 -0.194) 1.370 1.591 ( -0.705 1.159 -0.194) 1.370 1.717 ( 0.644 -1.538 -0.118) 1.671 1.717 ( 0.644 1.538 -0.118) 1.671 1.746 ( -0.370 -0.999 0.039) 1.066 1.746 ( -0.370 0.999 0.039) 1.066 1.906 ( -0.796 -1.132 0.752) 1.575 1.906 ( -0.796 1.132 0.752) 1.575 1.966 ( -0.045 -0.680 -0.912) 1.138 1.966 ( -0.045 0.680 -0.912) 1.138 2.051 ( -1.057 -0.169 0.750) 1.307 2.051 ( -1.057 0.169 0.750) 1.307 2.102 ( -0.108 -0.231 -0.470) 0.535 2.102 ( -0.108 0.231 -0.470) 0.535 2.233 ( -0.631 -0.681 1.156) 1.482 2.233 ( -0.631 0.681 1.156) 1.482 2.252 ( 0.551 -1.053 -1.003) 1.555 2.252 ( 0.551 1.053 -1.003) 1.555 2.298 ( 0.816 -0.605 0.498) 1.131 2.298 ( 0.816 0.605 0.498) 1.131 2.373 ( 2.029 -0.700 -0.556) 2.218 2.373 ( 2.029 0.700 -0.556) 2.218 4.088 ( 0.116 -0.301 0.279) 0.426 4.088 ( 0.116 0.301 0.279) 0.426 4.101 ( -0.140 -0.166 -0.294) 0.366 4.101 ( -0.140 0.166 -0.294) 0.366 6.329 ( 0.460 -0.997 0.174) 1.112 6.329 ( 0.460 0.997 0.174) 1.112 6.385 ( 0.041 -0.694 0.573) 0.901 6.385 ( 0.041 0.694 0.573) 0.901 6.448 ( 0.677 -1.128 -0.079) 1.318 6.448 ( 0.677 1.128 -0.079) 1.318 6.547 ( 1.608 -1.145 -0.332) 2.001 6.547 ( 1.608 1.145 -0.332) 2.001 6.676 ( -0.766 -0.788 0.051) 1.100 6.676 ( -0.766 0.788 0.051) 1.100 6.724 ( -1.115 -1.113 -0.320) 1.607 6.724 ( -1.115 1.113 -0.320) 1.607 ======================= Grid point 73 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -0.141 -1.931 0.277) 1.955 0.419 ( -0.141 1.931 0.277) 1.956 0.460 ( -0.591 -2.533 -2.810) 3.829 0.460 ( -0.591 2.533 -2.810) 3.829 0.599 ( 0.491 -0.826 2.170) 2.373 0.599 ( 0.491 0.826 2.170) 2.373 0.626 ( -0.498 -0.635 -0.448) 0.923 0.626 ( -0.498 0.635 -0.448) 0.923 0.717 ( 0.955 -1.872 0.917) 2.292 0.717 ( 0.955 1.872 0.917) 2.292 0.849 ( -0.955 -0.264 -1.090) 1.473 0.849 ( -0.955 0.264 -1.090) 1.473 0.908 ( 1.337 -2.058 0.134) 2.458 0.908 ( 1.337 2.058 0.134) 2.458 0.935 ( 0.444 -1.839 0.398) 1.933 0.935 ( 0.444 1.839 0.398) 1.933 0.973 ( -0.711 -1.732 -0.228) 1.886 0.973 ( -0.711 1.732 -0.228) 1.886 1.065 ( -0.439 -0.714 -1.120) 1.399 1.065 ( -0.439 0.714 -1.120) 1.399 1.122 ( -0.869 -0.545 2.061) 2.302 1.122 ( -0.869 0.545 2.061) 2.302 1.174 ( 1.297 -1.203 -0.880) 1.976 1.174 ( 1.297 1.203 -0.880) 1.976 1.212 ( -0.095 -0.744 0.406) 0.853 1.212 ( -0.095 0.744 0.406) 0.853 1.240 ( 0.038 -1.269 -0.671) 1.436 1.240 ( 0.038 1.269 -0.671) 1.436 1.303 ( -0.298 -0.886 -0.558) 1.088 1.303 ( -0.298 0.886 -0.558) 1.088 1.435 ( 0.235 -0.671 0.838) 1.098 1.435 ( 0.235 0.671 0.838) 1.098 1.530 ( -0.488 -0.534 -0.051) 0.725 1.530 ( -0.488 0.534 -0.051) 0.725 1.581 ( 0.239 -0.459 -0.034) 0.519 1.581 ( 0.239 0.459 -0.034) 0.519 1.729 ( 0.376 -1.290 0.185) 1.356 1.729 ( 0.376 1.290 0.185) 1.356 1.737 ( -0.374 -0.960 -0.331) 1.082 1.737 ( -0.374 0.960 -0.331) 1.082 1.896 ( -0.552 -0.564 1.556) 1.744 1.896 ( -0.552 0.564 1.556) 1.744 1.965 ( 0.241 -0.531 -1.859) 1.948 1.965 ( 0.241 0.531 -1.859) 1.948 2.042 ( 0.317 -0.270 0.442) 0.607 2.042 ( 0.317 0.270 0.442) 0.607 2.103 ( 0.199 -0.201 -0.203) 0.349 2.103 ( 0.199 0.201 -0.203) 0.349 2.221 ( -0.690 -0.621 1.617) 1.864 2.221 ( -0.690 0.621 1.617) 1.864 2.260 ( 0.530 -0.879 -1.367) 1.709 2.260 ( 0.530 0.879 -1.367) 1.709 2.308 ( -0.107 -0.509 0.566) 0.769 2.308 ( -0.107 0.509 0.566) 0.769 2.393 ( 0.032 -0.324 -0.504) 0.600 2.393 ( 0.032 0.324 -0.504) 0.600 4.089 ( -0.115 -0.339 0.389) 0.529 4.089 ( -0.115 0.339 0.389) 0.529 4.099 ( 0.113 -0.276 -0.407) 0.505 4.099 ( 0.113 0.276 -0.407) 0.505 6.341 ( 0.442 -0.445 0.167) 0.649 6.341 ( 0.442 0.445 0.167) 0.649 6.379 ( -0.455 -0.546 0.425) 0.828 6.379 ( -0.455 0.546 0.425) 0.828 6.455 ( -0.159 -0.842 0.215) 0.883 6.455 ( -0.159 0.842 0.215) 0.883 6.565 ( 0.079 -0.692 -0.647) 0.950 6.565 ( 0.079 0.692 -0.647) 0.950 6.669 ( 0.156 -0.508 0.621) 0.817 6.669 ( 0.156 0.508 0.621) 0.817 6.710 ( -0.072 -0.731 -0.731) 1.037 6.710 ( -0.072 0.731 -0.731) 1.037 ======================= Grid point 75 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -1.602 -3.744 -0.033) 4.072 0.397 ( -1.602 3.744 -0.033) 4.072 0.461 ( 0.618 -1.880 -1.201) 2.315 0.461 ( 0.618 1.880 -1.201) 2.315 0.579 ( -2.173 -0.990 3.452) 4.197 0.579 ( -2.173 0.990 3.452) 4.197 0.625 ( 0.586 -2.950 -1.848) 3.530 0.625 ( 0.586 2.950 -1.848) 3.530 0.715 ( -0.905 -2.622 -1.160) 3.006 0.715 ( -0.905 2.622 -1.160) 3.006 0.839 ( -0.416 -2.968 0.489) 3.037 0.839 ( -0.416 2.968 0.489) 3.037 0.899 ( -1.609 -0.492 -0.504) 1.756 0.899 ( -1.609 0.492 -0.504) 1.756 0.940 ( -0.518 -1.439 0.002) 1.530 0.940 ( -0.518 1.439 0.002) 1.530 0.975 ( 1.190 -1.683 0.600) 2.147 0.975 ( 1.190 1.683 0.600) 2.147 1.065 ( -0.267 -1.493 -0.888) 1.757 1.065 ( -0.267 1.493 -0.888) 1.757 1.138 ( 2.123 -1.113 0.374) 2.426 1.138 ( 2.123 1.113 0.374) 2.426 1.183 ( -0.141 -1.617 -0.101) 1.626 1.183 ( -0.141 1.617 -0.101) 1.626 1.205 ( -0.105 -1.049 0.192) 1.072 1.205 ( -0.105 1.049 0.192) 1.072 1.258 ( 1.115 -0.618 -0.295) 1.308 1.258 ( 1.115 0.618 -0.295) 1.308 1.309 ( 1.104 -1.045 -0.045) 1.521 1.309 ( 1.104 1.045 -0.045) 1.521 1.426 ( -1.133 -1.121 0.327) 1.627 1.426 ( -1.133 1.121 0.327) 1.627 1.517 ( -0.560 -0.599 0.388) 0.907 1.517 ( -0.560 0.599 0.388) 0.907 1.592 ( 0.526 -1.124 -0.258) 1.267 1.592 ( 0.526 1.124 -0.258) 1.267 1.721 ( -0.800 -1.483 -0.389) 1.729 1.721 ( -0.800 1.483 -0.389) 1.729 1.742 ( 0.533 -1.459 0.320) 1.585 1.742 ( 0.533 1.459 0.320) 1.585 1.893 ( 0.240 -0.563 1.266) 1.406 1.893 ( 0.240 0.563 1.266) 1.406 1.970 ( 0.436 -0.840 -0.808) 1.245 1.970 ( 0.436 0.840 -0.808) 1.245 2.059 ( 0.855 -0.323 0.139) 0.925 2.059 ( 0.855 0.323 0.139) 0.925 2.111 ( 0.741 -0.292 -0.965) 1.251 2.111 ( 0.741 0.292 -0.965) 1.251 2.212 ( -0.560 -1.267 1.482) 2.029 2.212 ( -0.560 1.267 1.482) 2.029 2.267 ( 0.179 -0.272 -0.916) 0.973 2.267 ( 0.179 0.272 -0.916) 0.973 2.298 ( -0.639 -0.174 0.530) 0.848 2.298 ( -0.639 0.174 0.530) 0.848 2.371 ( -2.071 -0.230 -0.496) 2.142 2.371 ( -2.071 0.230 -0.496) 2.142 4.086 ( -0.167 -0.160 0.309) 0.386 4.086 ( -0.167 0.160 0.309) 0.386 4.103 ( 0.189 -0.376 -0.317) 0.527 4.103 ( 0.189 0.376 -0.317) 0.527 6.340 ( -0.407 -0.620 -0.690) 1.013 6.340 ( -0.407 0.620 -0.690) 1.013 6.377 ( 0.022 -0.391 1.305) 1.363 6.377 ( 0.022 0.391 1.305) 1.363 6.442 ( -0.975 -0.781 0.194) 1.264 6.442 ( -0.975 0.781 0.194) 1.264 6.547 ( -1.501 -1.061 -0.373) 1.876 6.547 ( -1.501 1.061 -0.373) 1.876 6.681 ( 0.722 -0.534 -0.191) 0.918 6.681 ( 0.722 0.534 -0.191) 0.918 6.720 ( 1.212 -0.615 -0.167) 1.369 6.720 ( 1.212 0.615 -0.167) 1.369 ======================= Grid point 77 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( -1.016 -3.177 -1.909) 3.843 0.365 ( -1.016 3.177 -1.909) 3.843 0.464 ( -0.722 -1.712 2.306) 2.961 0.464 ( -0.722 1.712 2.306) 2.961 0.546 ( -0.974 -1.986 2.033) 3.004 0.546 ( -0.974 1.986 2.033) 3.004 0.637 ( 0.512 -2.749 -2.126) 3.513 0.637 ( 0.512 2.749 -2.126) 3.513 0.701 ( 0.019 -0.698 -0.419) 0.815 0.701 ( 0.019 0.698 -0.419) 0.815 0.797 ( -2.688 -1.519 -0.590) 3.143 0.797 ( -2.688 1.519 -0.590) 3.143 0.864 ( -1.305 -1.145 0.344) 1.769 0.864 ( -1.305 1.145 0.344) 1.769 0.952 ( 1.116 -0.491 0.741) 1.427 0.952 ( 1.116 0.491 0.741) 1.427 0.993 ( 0.199 -2.001 0.657) 2.115 0.993 ( 0.199 2.001 0.657) 2.115 1.056 ( -0.267 -1.241 -2.620) 2.911 1.056 ( -0.267 1.241 -2.620) 2.911 1.151 ( 0.422 -1.371 0.924) 1.706 1.151 ( 0.422 1.371 0.924) 1.706 1.188 ( -0.544 -0.785 0.624) 1.141 1.188 ( -0.544 0.785 0.624) 1.141 1.227 ( 1.690 -0.290 0.013) 1.714 1.227 ( 1.690 0.290 0.013) 1.714 1.286 ( 1.614 -0.314 0.001) 1.644 1.286 ( 1.614 0.314 0.001) 1.644 1.326 ( -0.011 -0.958 -1.292) 1.608 1.326 ( -0.011 0.958 -1.292) 1.608 1.409 ( -0.191 -0.855 0.851) 1.222 1.409 ( -0.191 0.855 0.851) 1.222 1.502 ( -0.823 -0.658 0.169) 1.067 1.502 ( -0.823 0.658 0.169) 1.067 1.597 ( -0.076 -0.815 -0.269) 0.862 1.597 ( -0.076 0.815 -0.269) 0.862 1.702 ( -0.776 -2.181 -0.004) 2.315 1.702 ( -0.776 2.181 -0.004) 2.315 1.758 ( 0.784 -1.291 0.112) 1.514 1.758 ( 0.784 1.291 0.112) 1.514 1.917 ( 1.872 -1.443 0.898) 2.528 1.917 ( 1.872 1.443 0.898) 2.528 1.981 ( 0.649 -0.776 -0.036) 1.012 1.981 ( 0.649 0.776 -0.036) 1.012 2.070 ( 0.139 -0.425 0.699) 0.830 2.070 ( 0.139 0.425 0.699) 0.830 2.130 ( 1.170 -0.473 -2.029) 2.390 2.130 ( 1.170 0.473 -2.029) 2.390 2.198 ( -1.029 -0.960 0.968) 1.708 2.198 ( -1.029 0.960 0.968) 1.708 2.260 ( -0.586 -0.252 -0.095) 0.645 2.260 ( -0.586 0.252 -0.095) 0.645 2.287 ( -1.552 -0.874 1.127) 2.108 2.287 ( -1.552 0.874 1.127) 2.108 2.315 ( -1.790 -0.392 -1.243) 2.214 2.315 ( -1.790 0.392 -1.243) 2.214 4.085 ( -0.021 -0.110 0.258) 0.282 4.085 ( -0.021 0.110 0.258) 0.282 4.105 ( 0.053 -0.285 -0.257) 0.388 4.105 ( 0.053 0.285 -0.257) 0.388 6.333 ( 0.049 -0.778 -0.582) 0.973 6.333 ( 0.049 0.778 -0.582) 0.973 6.371 ( -1.012 -0.289 0.840) 1.346 6.371 ( -1.012 0.289 0.840) 1.346 6.427 ( -0.268 -0.833 0.320) 0.932 6.427 ( -0.268 0.833 0.320) 0.932 6.511 ( -1.646 -0.622 -0.093) 1.762 6.511 ( -1.646 0.622 -0.093) 1.762 6.694 ( 0.515 -0.735 -0.560) 1.058 6.694 ( 0.515 0.735 -0.560) 1.058 6.752 ( 1.439 -0.477 0.223) 1.532 6.752 ( 1.439 0.477 0.223) 1.532 =================== 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 3/7776 10.0 1.075 0.860 1.179 0.000 -0.470 0.000 3/7776 20.0 0.445 0.338 0.466 0.000 -0.175 0.000 3/7776 30.0 0.287 0.213 0.295 0.000 -0.105 0.000 3/7776 40.0 0.214 0.158 0.218 0.000 -0.075 0.000 3/7776 50.0 0.172 0.126 0.174 0.000 -0.059 0.000 3/7776 60.0 0.144 0.105 0.145 0.000 -0.049 0.000 3/7776 70.0 0.124 0.091 0.125 0.000 -0.041 0.000 3/7776 80.0 0.109 0.080 0.110 0.000 -0.036 0.000 3/7776 90.0 0.098 0.072 0.098 0.000 -0.032 0.000 3/7776 100.0 0.088 0.065 0.089 0.000 -0.029 0.000 3/7776 110.0 0.081 0.060 0.081 0.000 -0.026 0.000 3/7776 120.0 0.074 0.055 0.075 0.000 -0.024 0.000 3/7776 130.0 0.069 0.051 0.069 0.000 -0.022 0.000 3/7776 140.0 0.064 0.048 0.064 0.000 -0.020 0.000 3/7776 150.0 0.060 0.045 0.060 0.000 -0.019 0.000 3/7776 160.0 0.057 0.043 0.057 0.000 -0.018 0.000 3/7776 170.0 0.053 0.040 0.054 0.000 -0.017 0.000 3/7776 180.0 0.051 0.038 0.051 0.000 -0.016 0.000 3/7776 190.0 0.048 0.036 0.048 0.000 -0.015 0.000 3/7776 200.0 0.046 0.035 0.046 0.000 -0.014 0.000 3/7776 210.0 0.044 0.033 0.044 0.000 -0.014 0.000 3/7776 220.0 0.042 0.032 0.042 0.000 -0.013 0.000 3/7776 230.0 0.040 0.030 0.040 0.000 -0.012 0.000 3/7776 240.0 0.038 0.029 0.038 0.000 -0.012 0.000 3/7776 250.0 0.037 0.028 0.037 0.000 -0.011 0.000 3/7776 260.0 0.036 0.027 0.036 0.000 -0.011 0.000 3/7776 270.0 0.034 0.026 0.034 0.000 -0.011 0.000 3/7776 280.0 0.033 0.025 0.033 0.000 -0.010 0.000 3/7776 290.0 0.032 0.025 0.032 0.000 -0.010 0.000 3/7776 300.0 0.031 0.024 0.031 0.000 -0.010 0.000 3/7776 310.0 0.030 0.023 0.030 0.000 -0.009 0.000 3/7776 320.0 0.029 0.022 0.029 0.000 -0.009 0.000 3/7776 330.0 0.028 0.022 0.028 0.000 -0.009 0.000 3/7776 340.0 0.028 0.021 0.027 0.000 -0.008 0.000 3/7776 350.0 0.027 0.021 0.027 0.000 -0.008 0.000 3/7776 360.0 0.026 0.020 0.026 0.000 -0.008 0.000 3/7776 370.0 0.025 0.019 0.025 0.000 -0.008 0.000 3/7776 380.0 0.025 0.019 0.025 0.000 -0.008 0.000 3/7776 390.0 0.024 0.019 0.024 0.000 -0.007 0.000 3/7776 400.0 0.023 0.018 0.023 0.000 -0.007 0.000 3/7776 410.0 0.023 0.018 0.023 0.000 -0.007 0.000 3/7776 420.0 0.022 0.017 0.022 0.000 -0.007 0.000 3/7776 430.0 0.022 0.017 0.022 0.000 -0.007 0.000 3/7776 440.0 0.021 0.017 0.021 0.000 -0.007 0.000 3/7776 450.0 0.021 0.016 0.021 0.000 -0.006 0.000 3/7776 460.0 0.020 0.016 0.020 0.000 -0.006 0.000 3/7776 470.0 0.020 0.015 0.020 0.000 -0.006 0.000 3/7776 480.0 0.020 0.015 0.020 0.000 -0.006 0.000 3/7776 490.0 0.019 0.015 0.019 0.000 -0.006 0.000 3/7776 500.0 0.019 0.015 0.019 0.000 -0.006 0.000 3/7776 510.0 0.019 0.014 0.018 0.000 -0.006 0.000 3/7776 520.0 0.018 0.014 0.018 0.000 -0.006 0.000 3/7776 530.0 0.018 0.014 0.018 0.000 -0.005 0.000 3/7776 540.0 0.018 0.014 0.017 0.000 -0.005 0.000 3/7776 550.0 0.017 0.013 0.017 0.000 -0.005 0.000 3/7776 560.0 0.017 0.013 0.017 0.000 -0.005 0.000 3/7776 570.0 0.017 0.013 0.017 0.000 -0.005 0.000 3/7776 580.0 0.016 0.013 0.016 0.000 -0.005 0.000 3/7776 590.0 0.016 0.012 0.016 0.000 -0.005 0.000 3/7776 600.0 0.016 0.012 0.016 0.000 -0.005 0.000 3/7776 610.0 0.016 0.012 0.015 0.000 -0.005 0.000 3/7776 620.0 0.015 0.012 0.015 0.000 -0.005 0.000 3/7776 630.0 0.015 0.012 0.015 0.000 -0.005 0.000 3/7776 640.0 0.015 0.012 0.015 0.000 -0.004 0.000 3/7776 650.0 0.015 0.011 0.015 0.000 -0.004 0.000 3/7776 660.0 0.014 0.011 0.014 0.000 -0.004 0.000 3/7776 670.0 0.014 0.011 0.014 0.000 -0.004 0.000 3/7776 680.0 0.014 0.011 0.014 0.000 -0.004 0.000 3/7776 690.0 0.014 0.011 0.014 0.000 -0.004 0.000 3/7776 700.0 0.014 0.011 0.013 0.000 -0.004 0.000 3/7776 710.0 0.013 0.010 0.013 0.000 -0.004 0.000 3/7776 720.0 0.013 0.010 0.013 0.000 -0.004 0.000 3/7776 730.0 0.013 0.010 0.013 0.000 -0.004 0.000 3/7776 740.0 0.013 0.010 0.013 0.000 -0.004 0.000 3/7776 750.0 0.013 0.010 0.013 0.000 -0.004 0.000 3/7776 760.0 0.013 0.010 0.012 0.000 -0.004 0.000 3/7776 770.0 0.012 0.010 0.012 0.000 -0.004 0.000 3/7776 780.0 0.012 0.009 0.012 0.000 -0.004 0.000 3/7776 790.0 0.012 0.009 0.012 0.000 -0.004 0.000 3/7776 800.0 0.012 0.009 0.012 0.000 -0.004 0.000 3/7776 810.0 0.012 0.009 0.012 0.000 -0.004 0.000 3/7776 820.0 0.012 0.009 0.012 0.000 -0.003 0.000 3/7776 830.0 0.011 0.009 0.011 0.000 -0.003 0.000 3/7776 840.0 0.011 0.009 0.011 0.000 -0.003 0.000 3/7776 850.0 0.011 0.009 0.011 0.000 -0.003 0.000 3/7776 860.0 0.011 0.009 0.011 0.000 -0.003 0.000 3/7776 870.0 0.011 0.009 0.011 0.000 -0.003 0.000 3/7776 880.0 0.011 0.008 0.011 0.000 -0.003 0.000 3/7776 890.0 0.011 0.008 0.011 0.000 -0.003 0.000 3/7776 900.0 0.011 0.008 0.011 0.000 -0.003 0.000 3/7776 910.0 0.010 0.008 0.010 0.000 -0.003 0.000 3/7776 920.0 0.010 0.008 0.010 0.000 -0.003 0.000 3/7776 930.0 0.010 0.008 0.010 0.000 -0.003 0.000 3/7776 940.0 0.010 0.008 0.010 0.000 -0.003 0.000 3/7776 950.0 0.010 0.008 0.010 0.000 -0.003 0.000 3/7776 960.0 0.010 0.008 0.010 0.000 -0.003 0.000 3/7776 970.0 0.010 0.008 0.010 0.000 -0.003 0.000 3/7776 980.0 0.010 0.008 0.010 0.000 -0.003 0.000 3/7776 990.0 0.010 0.008 0.010 0.000 -0.003 0.000 3/7776 1000.0 0.010 0.007 0.009 0.000 -0.003 0.000 3/7776 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:56:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|