----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:38:35]------------------------- 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/c (13) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.279123710028616 0.000000000000000 0.000000000000000 b 0.000000000000000 6.823905190000001 0.000000000000000 c -5.302042049893426 0.000000000000000 15.282191253617000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.80954770389175 0.25000000000000 137.327 2 Ba 0.50000000000000 0.19045229610825 0.75000000000000 137.327 *3 La 0.20336120049423 0.21127465676333 0.97646082053738 138.905 4 La 0.79663879950577 0.21127465676333 0.52353917946262 138.905 5 La 0.20336120049423 0.78872534323667 0.47646082053738 138.905 6 La 0.79663879950577 0.78872534323667 0.02353917946262 138.905 *7 Br 0.77213433017644 0.57209010264236 0.16711049975187 79.904 *8 Br 0.58412965574886 0.09139164723276 0.10590757490154 79.904 *9 Br 0.21765782749536 0.59906454346447 0.06736382463916 79.904 *10 Br 0.09097669594754 0.06939522594276 0.12952335196367 79.904 11 Br 0.90902330405246 0.06939522594276 0.37047664803633 79.904 12 Br 0.78234217250464 0.59906454346447 0.43263617536084 79.904 13 Br 0.41587034425114 0.09139164723276 0.39409242509846 79.904 14 Br 0.22786566982356 0.57209010264236 0.33288950024813 79.904 15 Br 0.77213433017644 0.42790989735764 0.66711049975187 79.904 16 Br 0.58412965574886 0.90860835276724 0.60590757490154 79.904 17 Br 0.21765782749536 0.40093545653553 0.56736382463916 79.904 18 Br 0.09097669594754 0.93060477405724 0.62952335196367 79.904 19 Br 0.90902330405246 0.93060477405724 0.87047664803633 79.904 20 Br 0.78234217250464 0.40093545653553 0.93263617536084 79.904 21 Br 0.41587034425114 0.90860835276724 0.89409242509846 79.904 22 Br 0.22786566982356 0.42790989735764 0.83288950024813 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.279123710028616 0.000000000000000 0.000000000000000 b 0.000000000000000 6.823905190000001 0.000000000000000 c -5.302042049893426 0.000000000000000 15.282191253617000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.80954770389175 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.19045229610825 0.75000000000000 137.327 > 2 *3 La 0.20336120049423 0.21127465676333 0.97646082053738 138.905 > 3 4 La 0.79663879950577 0.21127465676333 0.52353917946262 138.905 > 4 5 La 0.20336120049423 0.78872534323667 0.47646082053738 138.905 > 5 6 La 0.79663879950577 0.78872534323667 0.02353917946262 138.905 > 6 *7 Br 0.77213433017644 0.57209010264236 0.16711049975187 79.904 > 7 *8 Br 0.58412965574886 0.09139164723276 0.10590757490154 79.904 > 8 *9 Br 0.21765782749536 0.59906454346447 0.06736382463916 79.904 > 9 *10 Br 0.09097669594754 0.06939522594276 0.12952335196367 79.904 > 10 11 Br 0.90902330405246 0.06939522594276 0.37047664803633 79.904 > 11 12 Br 0.78234217250464 0.59906454346447 0.43263617536084 79.904 > 12 13 Br 0.41587034425114 0.09139164723276 0.39409242509846 79.904 > 13 14 Br 0.22786566982356 0.57209010264236 0.33288950024813 79.904 > 14 15 Br 0.77213433017644 0.42790989735764 0.66711049975187 79.904 > 15 16 Br 0.58412965574886 0.90860835276724 0.60590757490154 79.904 > 16 17 Br 0.21765782749536 0.40093545653553 0.56736382463916 79.904 > 17 18 Br 0.09097669594754 0.93060477405724 0.62952335196367 79.904 > 18 19 Br 0.90902330405246 0.93060477405724 0.87047664803633 79.904 > 19 20 Br 0.78234217250464 0.40093545653553 0.93263617536084 79.904 > 20 21 Br 0.41587034425114 0.90860835276724 0.89409242509846 79.904 > 21 22 Br 0.22786566982356 0.42790989735764 0.83288950024813 79.904 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.558247420057231 0.000000000000000 0.000000000000000 b 0.000000000000000 20.471715570000004 0.000000000000000 c -5.302042049893426 0.000000000000000 15.282191253617000 Atomic positions (fractional): *1 Ba 0.25000000000000 0.26984923463058 0.25000000000000 137.327 > 1 2 Ba 0.75000000000000 0.26984923463058 0.25000000000000 137.327 > 1 3 Ba 0.25000000000000 0.60318256796392 0.25000000000000 137.327 > 1 4 Ba 0.75000000000000 0.60318256796392 0.25000000000000 137.327 > 1 5 Ba 0.25000000000000 0.93651590129725 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.93651590129725 0.25000000000000 137.327 > 1 7 Ba 0.25000000000000 0.06348409870275 0.75000000000000 137.327 > 2 8 Ba 0.75000000000000 0.06348409870275 0.75000000000000 137.327 > 2 9 Ba 0.25000000000000 0.39681743203608 0.75000000000000 137.327 > 2 10 Ba 0.75000000000000 0.39681743203608 0.75000000000000 137.327 > 2 11 Ba 0.25000000000000 0.73015076536942 0.75000000000000 137.327 > 2 12 Ba 0.75000000000000 0.73015076536942 0.75000000000000 137.327 > 2 *13 La 0.10168060024711 0.07042488558778 0.97646082053738 138.905 > 3 14 La 0.60168060024711 0.07042488558778 0.97646082053738 138.905 > 3 15 La 0.10168060024711 0.40375821892111 0.97646082053738 138.905 > 3 16 La 0.60168060024711 0.40375821892111 0.97646082053738 138.905 > 3 17 La 0.10168060024711 0.73709155225444 0.97646082053738 138.905 > 3 18 La 0.60168060024711 0.73709155225444 0.97646082053738 138.905 > 3 19 La 0.39831939975289 0.07042488558778 0.52353917946262 138.905 > 4 20 La 0.89831939975289 0.07042488558778 0.52353917946262 138.905 > 4 21 La 0.39831939975289 0.40375821892111 0.52353917946262 138.905 > 4 22 La 0.89831939975289 0.40375821892111 0.52353917946262 138.905 > 4 23 La 0.39831939975289 0.73709155225444 0.52353917946262 138.905 > 4 24 La 0.89831939975289 0.73709155225444 0.52353917946262 138.905 > 4 25 La 0.10168060024711 0.26290844774556 0.47646082053738 138.905 > 5 26 La 0.60168060024711 0.26290844774556 0.47646082053738 138.905 > 5 27 La 0.10168060024711 0.59624178107889 0.47646082053738 138.905 > 5 28 La 0.60168060024711 0.59624178107889 0.47646082053738 138.905 > 5 29 La 0.10168060024711 0.92957511441222 0.47646082053738 138.905 > 5 30 La 0.60168060024711 0.92957511441222 0.47646082053738 138.905 > 5 31 La 0.39831939975289 0.26290844774556 0.02353917946262 138.905 > 6 32 La 0.89831939975289 0.26290844774556 0.02353917946262 138.905 > 6 33 La 0.39831939975289 0.59624178107889 0.02353917946262 138.905 > 6 34 La 0.89831939975289 0.59624178107889 0.02353917946262 138.905 > 6 35 La 0.39831939975289 0.92957511441222 0.02353917946262 138.905 > 6 36 La 0.89831939975289 0.92957511441222 0.02353917946262 138.905 > 6 *37 Br 0.38606716508822 0.19069670088079 0.16711049975187 79.904 > 7 38 Br 0.88606716508822 0.19069670088079 0.16711049975187 79.904 > 7 39 Br 0.38606716508822 0.52403003421412 0.16711049975187 79.904 > 7 40 Br 0.88606716508822 0.52403003421412 0.16711049975187 79.904 > 7 41 Br 0.38606716508822 0.85736336754745 0.16711049975187 79.904 > 7 42 Br 0.88606716508822 0.85736336754745 0.16711049975187 79.904 > 7 *43 Br 0.29206482787443 0.03046388241092 0.10590757490154 79.904 > 8 44 Br 0.79206482787443 0.03046388241092 0.10590757490154 79.904 > 8 45 Br 0.29206482787443 0.36379721574425 0.10590757490154 79.904 > 8 46 Br 0.79206482787443 0.36379721574425 0.10590757490154 79.904 > 8 47 Br 0.29206482787443 0.69713054907759 0.10590757490154 79.904 > 8 48 Br 0.79206482787443 0.69713054907759 0.10590757490154 79.904 > 8 *49 Br 0.10882891374768 0.19968818115482 0.06736382463916 79.904 > 9 50 Br 0.60882891374768 0.19968818115482 0.06736382463916 79.904 > 9 51 Br 0.10882891374768 0.53302151448815 0.06736382463916 79.904 > 9 52 Br 0.60882891374768 0.53302151448815 0.06736382463916 79.904 > 9 53 Br 0.10882891374768 0.86635484782149 0.06736382463916 79.904 > 9 54 Br 0.60882891374768 0.86635484782149 0.06736382463916 79.904 > 9 *55 Br 0.04548834797377 0.02313174198092 0.12952335196367 79.904 > 10 56 Br 0.54548834797377 0.02313174198092 0.12952335196367 79.904 > 10 57 Br 0.04548834797377 0.35646507531425 0.12952335196367 79.904 > 10 58 Br 0.54548834797377 0.35646507531425 0.12952335196367 79.904 > 10 59 Br 0.04548834797377 0.68979840864759 0.12952335196367 79.904 > 10 60 Br 0.54548834797377 0.68979840864759 0.12952335196367 79.904 > 10 61 Br 0.45451165202623 0.02313174198092 0.37047664803633 79.904 > 11 62 Br 0.95451165202623 0.02313174198092 0.37047664803633 79.904 > 11 63 Br 0.45451165202623 0.35646507531425 0.37047664803633 79.904 > 11 64 Br 0.95451165202623 0.35646507531425 0.37047664803633 79.904 > 11 65 Br 0.45451165202623 0.68979840864759 0.37047664803633 79.904 > 11 66 Br 0.95451165202623 0.68979840864759 0.37047664803633 79.904 > 11 67 Br 0.39117108625232 0.19968818115482 0.43263617536084 79.904 > 12 68 Br 0.89117108625232 0.19968818115482 0.43263617536084 79.904 > 12 69 Br 0.39117108625232 0.53302151448815 0.43263617536084 79.904 > 12 70 Br 0.89117108625232 0.53302151448815 0.43263617536084 79.904 > 12 71 Br 0.39117108625232 0.86635484782149 0.43263617536084 79.904 > 12 72 Br 0.89117108625232 0.86635484782149 0.43263617536084 79.904 > 12 73 Br 0.20793517212557 0.03046388241092 0.39409242509846 79.904 > 13 74 Br 0.70793517212557 0.03046388241092 0.39409242509846 79.904 > 13 75 Br 0.20793517212557 0.36379721574425 0.39409242509846 79.904 > 13 76 Br 0.70793517212557 0.36379721574425 0.39409242509846 79.904 > 13 77 Br 0.20793517212557 0.69713054907759 0.39409242509846 79.904 > 13 78 Br 0.70793517212557 0.69713054907759 0.39409242509846 79.904 > 13 79 Br 0.11393283491178 0.19069670088079 0.33288950024813 79.904 > 14 80 Br 0.61393283491178 0.19069670088079 0.33288950024813 79.904 > 14 81 Br 0.11393283491178 0.52403003421412 0.33288950024813 79.904 > 14 82 Br 0.61393283491178 0.52403003421412 0.33288950024813 79.904 > 14 83 Br 0.11393283491178 0.85736336754745 0.33288950024813 79.904 > 14 84 Br 0.61393283491178 0.85736336754745 0.33288950024813 79.904 > 14 85 Br 0.38606716508822 0.14263663245255 0.66711049975187 79.904 > 15 86 Br 0.88606716508822 0.14263663245255 0.66711049975187 79.904 > 15 87 Br 0.38606716508822 0.47596996578588 0.66711049975187 79.904 > 15 88 Br 0.88606716508822 0.47596996578588 0.66711049975187 79.904 > 15 89 Br 0.38606716508822 0.80930329911921 0.66711049975187 79.904 > 15 90 Br 0.88606716508822 0.80930329911921 0.66711049975187 79.904 > 15 91 Br 0.29206482787443 0.30286945092241 0.60590757490154 79.904 > 16 92 Br 0.79206482787443 0.30286945092241 0.60590757490154 79.904 > 16 93 Br 0.29206482787443 0.63620278425575 0.60590757490154 79.904 > 16 94 Br 0.79206482787443 0.63620278425575 0.60590757490154 79.904 > 16 95 Br 0.29206482787443 0.96953611758908 0.60590757490154 79.904 > 16 96 Br 0.79206482787443 0.96953611758908 0.60590757490154 79.904 > 16 97 Br 0.10882891374768 0.13364515217851 0.56736382463916 79.904 > 17 98 Br 0.60882891374768 0.13364515217851 0.56736382463916 79.904 > 17 99 Br 0.10882891374768 0.46697848551184 0.56736382463916 79.904 > 17 100 Br 0.60882891374768 0.46697848551184 0.56736382463916 79.904 > 17 101 Br 0.10882891374768 0.80031181884518 0.56736382463916 79.904 > 17 102 Br 0.60882891374768 0.80031181884518 0.56736382463916 79.904 > 17 103 Br 0.04548834797377 0.31020159135241 0.62952335196367 79.904 > 18 104 Br 0.54548834797377 0.31020159135241 0.62952335196367 79.904 > 18 105 Br 0.04548834797377 0.64353492468575 0.62952335196367 79.904 > 18 106 Br 0.54548834797377 0.64353492468575 0.62952335196367 79.904 > 18 107 Br 0.04548834797377 0.97686825801908 0.62952335196367 79.904 > 18 108 Br 0.54548834797377 0.97686825801908 0.62952335196367 79.904 > 18 109 Br 0.45451165202623 0.31020159135241 0.87047664803633 79.904 > 19 110 Br 0.95451165202623 0.31020159135241 0.87047664803633 79.904 > 19 111 Br 0.45451165202623 0.64353492468575 0.87047664803633 79.904 > 19 112 Br 0.95451165202623 0.64353492468575 0.87047664803633 79.904 > 19 113 Br 0.45451165202623 0.97686825801908 0.87047664803633 79.904 > 19 114 Br 0.95451165202623 0.97686825801908 0.87047664803633 79.904 > 19 115 Br 0.39117108625232 0.13364515217851 0.93263617536084 79.904 > 20 116 Br 0.89117108625232 0.13364515217851 0.93263617536084 79.904 > 20 117 Br 0.39117108625232 0.46697848551184 0.93263617536084 79.904 > 20 118 Br 0.89117108625232 0.46697848551184 0.93263617536084 79.904 > 20 119 Br 0.39117108625232 0.80031181884518 0.93263617536084 79.904 > 20 120 Br 0.89117108625232 0.80031181884518 0.93263617536084 79.904 > 20 121 Br 0.20793517212557 0.30286945092241 0.89409242509846 79.904 > 21 122 Br 0.70793517212557 0.30286945092241 0.89409242509846 79.904 > 21 123 Br 0.20793517212557 0.63620278425575 0.89409242509846 79.904 > 21 124 Br 0.70793517212557 0.63620278425575 0.89409242509846 79.904 > 21 125 Br 0.20793517212557 0.96953611758908 0.89409242509846 79.904 > 21 126 Br 0.70793517212557 0.96953611758908 0.89409242509846 79.904 > 21 127 Br 0.11393283491178 0.14263663245255 0.83288950024813 79.904 > 22 128 Br 0.61393283491178 0.14263663245255 0.83288950024813 79.904 > 22 129 Br 0.11393283491178 0.47596996578588 0.83288950024813 79.904 > 22 130 Br 0.61393283491178 0.47596996578588 0.83288950024813 79.904 > 22 131 Br 0.11393283491178 0.80930329911921 0.83288950024813 79.904 > 22 132 Br 0.61393283491178 0.80930329911921 0.83288950024813 79.904 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9639422 0.0000000 -0.0605776 0.0000000 3.8327194 0.0000000 -0.0605391 0.0000000 3.7859964 -------------------------- Born effective charges -------------------------- 1 Ba 2.6446710 -0.0000000 -0.0274242 0.0000000 1.9661363 0.0000000 -0.3056867 0.0000000 3.6022718 2 Ba 2.6446710 -0.0000000 -0.0274242 0.0000000 1.9661363 0.0000000 -0.3056867 0.0000000 3.6022718 3 La 3.9421158 -0.2028198 -0.3533617 -0.3477379 3.9182630 -0.2705447 -0.2097374 -0.2345796 3.2867598 4 La 3.9421158 0.2028198 -0.3533617 0.3477379 3.9182630 0.2705447 -0.2097374 0.2345796 3.2867598 5 La 3.9421158 0.2028198 -0.3533617 0.3477379 3.9182630 0.2705447 -0.2097374 0.2345796 3.2867598 6 La 3.9421158 -0.2028198 -0.3533617 -0.3477379 3.9182630 -0.2705447 -0.2097374 -0.2345796 3.2867598 7 Br -1.1838815 -0.0678156 0.6907883 -0.0908233 -0.9478043 0.3379121 0.6675402 0.3431737 -1.5585218 8 Br -1.5358094 0.5392503 -0.0497547 0.4948980 -1.0418844 0.2944705 -0.0688689 0.2902425 -1.2312013 9 Br -1.2382464 0.3700144 -0.1816610 0.3790226 -1.7864559 -0.5589641 -0.1717922 -0.4926445 -1.0501670 10 Br -1.3065139 -0.4745483 -0.0922988 -0.4213317 -1.1251866 0.1573792 -0.0642984 0.1185635 -1.2480055 11 Br -1.3065139 0.4745483 -0.0922988 0.4213317 -1.1251866 -0.1573792 -0.0642984 -0.1185635 -1.2480055 12 Br -1.2382464 -0.3700144 -0.1816610 -0.3790226 -1.7864559 0.5589641 -0.1717922 0.4926445 -1.0501670 13 Br -1.5358094 -0.5392503 -0.0497547 -0.4948980 -1.0418844 -0.2944705 -0.0688689 -0.2902425 -1.2312013 14 Br -1.1838815 0.0678156 0.6907883 0.0908233 -0.9478043 -0.3379121 0.6675402 -0.3431737 -1.5585218 15 Br -1.1838815 0.0678156 0.6907883 0.0908233 -0.9478043 -0.3379121 0.6675402 -0.3431737 -1.5585218 16 Br -1.5358094 -0.5392503 -0.0497547 -0.4948980 -1.0418844 -0.2944705 -0.0688689 -0.2902425 -1.2312013 17 Br -1.2382464 -0.3700144 -0.1816610 -0.3790226 -1.7864559 0.5589641 -0.1717922 0.4926445 -1.0501670 18 Br -1.3065139 0.4745483 -0.0922988 0.4213317 -1.1251866 -0.1573792 -0.0642984 -0.1185635 -1.2480055 19 Br -1.3065139 -0.4745483 -0.0922988 -0.4213317 -1.1251866 0.1573792 -0.0642984 0.1185635 -1.2480055 20 Br -1.2382464 0.3700144 -0.1816610 0.3790226 -1.7864559 -0.5589641 -0.1717922 -0.4926445 -1.0501670 21 Br -1.5358094 0.5392503 -0.0497547 0.4948980 -1.0418844 0.2944705 -0.0688689 0.2902425 -1.2312013 22 Br -1.1838815 -0.0678156 0.6907883 -0.0908233 -0.9478043 0.3379121 0.6675402 0.3431737 -1.5585218 ---------------------------------------------------------------------------- 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: 396/396 Permutation basis: 13530/13530 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3402 Number of blocks in projector: 3402 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: 732 Use submatrix version of eigh solver. (1) Block: 500 / 732 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 732 / 732 (1) 225 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 410 Use standard eigh solver. Tree of FC basis block matrices: - (3402, 3353), data: False |-- (410, 404), data: True |-- (410, 404), data: True |-- (410, 404), data: True |-- (720, 710), data: False |-- (720, 10), data: (720, 20) @ (20, 10) |-- (220, 210), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (720, 710), data: False |-- (720, 10), data: (720, 20) @ (20, 10) |-- (220, 210), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (732, 721), data: False |-- (732, 7), data: (732, 18) @ (18, 7) |-- (232, 225), data: True |-- (500, 489), data: False |-- (500, 9), data: (500, 20) @ (20, 9) |-- (250, 241), data: True |-- (250, 239), data: True ----- Solver_atoms: 1 -- 132 / 132 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.137 Solver_block: 200 / 720 - Time: 1.119 Solver_block: 300 / 720 - Time: 1.110 Solver_block: 400 / 720 - Time: 1.117 Solver_block: 500 / 720 - Time: 1.085 Solver_block: 600 / 720 - Time: 1.111 Solver_block: 700 / 720 - Time: 1.134 Solver_block: 720 / 720 - Time: 0.338 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.301 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 396/396 Permutation basis: 13530/13530 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3402 Number of blocks in projector: 3402 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: 732 Use submatrix version of eigh solver. (1) Block: 500 / 732 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 732 / 732 (1) 225 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 410 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 410 Use standard eigh solver. Tree of FC basis block matrices: - (3402, 3353), data: False |-- (410, 404), data: True |-- (410, 404), data: True |-- (410, 404), data: True |-- (720, 710), data: False |-- (720, 10), data: (720, 20) @ (20, 10) |-- (220, 210), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (720, 710), data: False |-- (720, 10), data: (720, 20) @ (20, 10) |-- (220, 210), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (732, 721), data: False |-- (732, 7), data: (732, 18) @ (18, 7) |-- (232, 225), data: True |-- (500, 489), data: False |-- (500, 9), data: (500, 20) @ (20, 9) |-- (250, 241), data: True |-- (250, 239), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:39:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:39:20]------------------------- 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/c (13) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.279123710028616 0.000000000000000 0.000000000000000 b 0.000000000000000 6.823905190000001 0.000000000000000 c -5.302042049893426 0.000000000000000 15.282191253617000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.80954770389175 0.25000000000000 137.327 2 Ba 0.50000000000000 0.19045229610825 0.75000000000000 137.327 3 La 0.20336120049423 0.21127465676333 0.97646082053738 138.905 4 La 0.79663879950577 0.21127465676333 0.52353917946262 138.905 5 La 0.20336120049423 0.78872534323667 0.47646082053738 138.905 6 La 0.79663879950577 0.78872534323667 0.02353917946262 138.905 7 Br 0.77213433017644 0.57209010264236 0.16711049975187 79.904 8 Br 0.58412965574886 0.09139164723276 0.10590757490154 79.904 9 Br 0.21765782749536 0.59906454346447 0.06736382463916 79.904 10 Br 0.09097669594754 0.06939522594276 0.12952335196367 79.904 11 Br 0.90902330405246 0.06939522594276 0.37047664803633 79.904 12 Br 0.78234217250464 0.59906454346447 0.43263617536084 79.904 13 Br 0.41587034425114 0.09139164723276 0.39409242509846 79.904 14 Br 0.22786566982356 0.57209010264236 0.33288950024813 79.904 15 Br 0.77213433017644 0.42790989735764 0.66711049975187 79.904 16 Br 0.58412965574886 0.90860835276724 0.60590757490154 79.904 17 Br 0.21765782749536 0.40093545653553 0.56736382463916 79.904 18 Br 0.09097669594754 0.93060477405724 0.62952335196367 79.904 19 Br 0.90902330405246 0.93060477405724 0.87047664803633 79.904 20 Br 0.78234217250464 0.40093545653553 0.93263617536084 79.904 21 Br 0.41587034425114 0.90860835276724 0.89409242509846 79.904 22 Br 0.22786566982356 0.42790989735764 0.83288950024813 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.558247420057231 0.000000000000000 0.000000000000000 b 0.000000000000000 20.471715570000004 0.000000000000000 c -5.302042049893426 0.000000000000000 15.282191253617000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.26984923463058 0.25000000000000 137.327 > 1 2 Ba 0.75000000000000 0.26984923463058 0.25000000000000 137.327 > 1 3 Ba 0.25000000000000 0.60318256796392 0.25000000000000 137.327 > 1 4 Ba 0.75000000000000 0.60318256796392 0.25000000000000 137.327 > 1 5 Ba 0.25000000000000 0.93651590129725 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.93651590129725 0.25000000000000 137.327 > 1 7 Ba 0.25000000000000 0.06348409870275 0.75000000000000 137.327 > 7 8 Ba 0.75000000000000 0.06348409870275 0.75000000000000 137.327 > 7 9 Ba 0.25000000000000 0.39681743203608 0.75000000000000 137.327 > 7 10 Ba 0.75000000000000 0.39681743203608 0.75000000000000 137.327 > 7 11 Ba 0.25000000000000 0.73015076536942 0.75000000000000 137.327 > 7 12 Ba 0.75000000000000 0.73015076536942 0.75000000000000 137.327 > 7 13 La 0.10168060024711 0.07042488558778 0.97646082053738 138.905 > 13 14 La 0.60168060024711 0.07042488558778 0.97646082053738 138.905 > 13 15 La 0.10168060024711 0.40375821892111 0.97646082053738 138.905 > 13 16 La 0.60168060024711 0.40375821892111 0.97646082053738 138.905 > 13 17 La 0.10168060024711 0.73709155225444 0.97646082053738 138.905 > 13 18 La 0.60168060024711 0.73709155225444 0.97646082053738 138.905 > 13 19 La 0.39831939975289 0.07042488558778 0.52353917946262 138.905 > 19 20 La 0.89831939975289 0.07042488558778 0.52353917946262 138.905 > 19 21 La 0.39831939975289 0.40375821892111 0.52353917946262 138.905 > 19 22 La 0.89831939975289 0.40375821892111 0.52353917946262 138.905 > 19 23 La 0.39831939975289 0.73709155225444 0.52353917946262 138.905 > 19 24 La 0.89831939975289 0.73709155225444 0.52353917946262 138.905 > 19 25 La 0.10168060024711 0.26290844774556 0.47646082053738 138.905 > 25 26 La 0.60168060024711 0.26290844774556 0.47646082053738 138.905 > 25 27 La 0.10168060024711 0.59624178107889 0.47646082053738 138.905 > 25 28 La 0.60168060024711 0.59624178107889 0.47646082053738 138.905 > 25 29 La 0.10168060024711 0.92957511441222 0.47646082053738 138.905 > 25 30 La 0.60168060024711 0.92957511441222 0.47646082053738 138.905 > 25 31 La 0.39831939975289 0.26290844774556 0.02353917946262 138.905 > 31 32 La 0.89831939975289 0.26290844774556 0.02353917946262 138.905 > 31 33 La 0.39831939975289 0.59624178107889 0.02353917946262 138.905 > 31 34 La 0.89831939975289 0.59624178107889 0.02353917946262 138.905 > 31 35 La 0.39831939975289 0.92957511441222 0.02353917946262 138.905 > 31 36 La 0.89831939975289 0.92957511441222 0.02353917946262 138.905 > 31 37 Br 0.38606716508822 0.19069670088079 0.16711049975187 79.904 > 37 38 Br 0.88606716508822 0.19069670088079 0.16711049975187 79.904 > 37 39 Br 0.38606716508822 0.52403003421412 0.16711049975187 79.904 > 37 40 Br 0.88606716508822 0.52403003421412 0.16711049975187 79.904 > 37 41 Br 0.38606716508822 0.85736336754745 0.16711049975187 79.904 > 37 42 Br 0.88606716508822 0.85736336754745 0.16711049975187 79.904 > 37 43 Br 0.29206482787443 0.03046388241092 0.10590757490154 79.904 > 43 44 Br 0.79206482787443 0.03046388241092 0.10590757490154 79.904 > 43 45 Br 0.29206482787443 0.36379721574425 0.10590757490154 79.904 > 43 46 Br 0.79206482787443 0.36379721574425 0.10590757490154 79.904 > 43 47 Br 0.29206482787443 0.69713054907759 0.10590757490154 79.904 > 43 48 Br 0.79206482787443 0.69713054907759 0.10590757490154 79.904 > 43 49 Br 0.10882891374768 0.19968818115482 0.06736382463916 79.904 > 49 50 Br 0.60882891374768 0.19968818115482 0.06736382463916 79.904 > 49 51 Br 0.10882891374768 0.53302151448815 0.06736382463916 79.904 > 49 52 Br 0.60882891374768 0.53302151448815 0.06736382463916 79.904 > 49 53 Br 0.10882891374768 0.86635484782149 0.06736382463916 79.904 > 49 54 Br 0.60882891374768 0.86635484782149 0.06736382463916 79.904 > 49 55 Br 0.04548834797377 0.02313174198092 0.12952335196367 79.904 > 55 56 Br 0.54548834797377 0.02313174198092 0.12952335196367 79.904 > 55 57 Br 0.04548834797377 0.35646507531425 0.12952335196367 79.904 > 55 58 Br 0.54548834797377 0.35646507531425 0.12952335196367 79.904 > 55 59 Br 0.04548834797377 0.68979840864759 0.12952335196367 79.904 > 55 60 Br 0.54548834797377 0.68979840864759 0.12952335196367 79.904 > 55 61 Br 0.45451165202623 0.02313174198092 0.37047664803633 79.904 > 61 62 Br 0.95451165202623 0.02313174198092 0.37047664803633 79.904 > 61 63 Br 0.45451165202623 0.35646507531425 0.37047664803633 79.904 > 61 64 Br 0.95451165202623 0.35646507531425 0.37047664803633 79.904 > 61 65 Br 0.45451165202623 0.68979840864759 0.37047664803633 79.904 > 61 66 Br 0.95451165202623 0.68979840864759 0.37047664803633 79.904 > 61 67 Br 0.39117108625232 0.19968818115482 0.43263617536084 79.904 > 67 68 Br 0.89117108625232 0.19968818115482 0.43263617536084 79.904 > 67 69 Br 0.39117108625232 0.53302151448815 0.43263617536084 79.904 > 67 70 Br 0.89117108625232 0.53302151448815 0.43263617536084 79.904 > 67 71 Br 0.39117108625232 0.86635484782149 0.43263617536084 79.904 > 67 72 Br 0.89117108625232 0.86635484782149 0.43263617536084 79.904 > 67 73 Br 0.20793517212557 0.03046388241092 0.39409242509846 79.904 > 73 74 Br 0.70793517212557 0.03046388241092 0.39409242509846 79.904 > 73 75 Br 0.20793517212557 0.36379721574425 0.39409242509846 79.904 > 73 76 Br 0.70793517212557 0.36379721574425 0.39409242509846 79.904 > 73 77 Br 0.20793517212557 0.69713054907759 0.39409242509846 79.904 > 73 78 Br 0.70793517212557 0.69713054907759 0.39409242509846 79.904 > 73 79 Br 0.11393283491178 0.19069670088079 0.33288950024813 79.904 > 79 80 Br 0.61393283491178 0.19069670088079 0.33288950024813 79.904 > 79 81 Br 0.11393283491178 0.52403003421412 0.33288950024813 79.904 > 79 82 Br 0.61393283491178 0.52403003421412 0.33288950024813 79.904 > 79 83 Br 0.11393283491178 0.85736336754745 0.33288950024813 79.904 > 79 84 Br 0.61393283491178 0.85736336754745 0.33288950024813 79.904 > 79 85 Br 0.38606716508822 0.14263663245255 0.66711049975187 79.904 > 85 86 Br 0.88606716508822 0.14263663245255 0.66711049975187 79.904 > 85 87 Br 0.38606716508822 0.47596996578588 0.66711049975187 79.904 > 85 88 Br 0.88606716508822 0.47596996578588 0.66711049975187 79.904 > 85 89 Br 0.38606716508822 0.80930329911921 0.66711049975187 79.904 > 85 90 Br 0.88606716508822 0.80930329911921 0.66711049975187 79.904 > 85 91 Br 0.29206482787443 0.30286945092241 0.60590757490154 79.904 > 91 92 Br 0.79206482787443 0.30286945092241 0.60590757490154 79.904 > 91 93 Br 0.29206482787443 0.63620278425575 0.60590757490154 79.904 > 91 94 Br 0.79206482787443 0.63620278425575 0.60590757490154 79.904 > 91 95 Br 0.29206482787443 0.96953611758908 0.60590757490154 79.904 > 91 96 Br 0.79206482787443 0.96953611758908 0.60590757490154 79.904 > 91 97 Br 0.10882891374768 0.13364515217851 0.56736382463916 79.904 > 97 98 Br 0.60882891374768 0.13364515217851 0.56736382463916 79.904 > 97 99 Br 0.10882891374768 0.46697848551184 0.56736382463916 79.904 > 97 100 Br 0.60882891374768 0.46697848551184 0.56736382463916 79.904 > 97 101 Br 0.10882891374768 0.80031181884518 0.56736382463916 79.904 > 97 102 Br 0.60882891374768 0.80031181884518 0.56736382463916 79.904 > 97 103 Br 0.04548834797377 0.31020159135241 0.62952335196367 79.904 > 103 104 Br 0.54548834797377 0.31020159135241 0.62952335196367 79.904 > 103 105 Br 0.04548834797377 0.64353492468575 0.62952335196367 79.904 > 103 106 Br 0.54548834797377 0.64353492468575 0.62952335196367 79.904 > 103 107 Br 0.04548834797377 0.97686825801908 0.62952335196367 79.904 > 103 108 Br 0.54548834797377 0.97686825801908 0.62952335196367 79.904 > 103 109 Br 0.45451165202623 0.31020159135241 0.87047664803633 79.904 > 109 110 Br 0.95451165202623 0.31020159135241 0.87047664803633 79.904 > 109 111 Br 0.45451165202623 0.64353492468575 0.87047664803633 79.904 > 109 112 Br 0.95451165202623 0.64353492468575 0.87047664803633 79.904 > 109 113 Br 0.45451165202623 0.97686825801908 0.87047664803633 79.904 > 109 114 Br 0.95451165202623 0.97686825801908 0.87047664803633 79.904 > 109 115 Br 0.39117108625232 0.13364515217851 0.93263617536084 79.904 > 115 116 Br 0.89117108625232 0.13364515217851 0.93263617536084 79.904 > 115 117 Br 0.39117108625232 0.46697848551184 0.93263617536084 79.904 > 115 118 Br 0.89117108625232 0.46697848551184 0.93263617536084 79.904 > 115 119 Br 0.39117108625232 0.80031181884518 0.93263617536084 79.904 > 115 120 Br 0.89117108625232 0.80031181884518 0.93263617536084 79.904 > 115 121 Br 0.20793517212557 0.30286945092241 0.89409242509846 79.904 > 121 122 Br 0.70793517212557 0.30286945092241 0.89409242509846 79.904 > 121 123 Br 0.20793517212557 0.63620278425575 0.89409242509846 79.904 > 121 124 Br 0.70793517212557 0.63620278425575 0.89409242509846 79.904 > 121 125 Br 0.20793517212557 0.96953611758908 0.89409242509846 79.904 > 121 126 Br 0.70793517212557 0.96953611758908 0.89409242509846 79.904 > 121 127 Br 0.11393283491178 0.14263663245255 0.83288950024813 79.904 > 127 128 Br 0.61393283491178 0.14263663245255 0.83288950024813 79.904 > 127 129 Br 0.11393283491178 0.47596996578588 0.83288950024813 79.904 > 127 130 Br 0.61393283491178 0.47596996578588 0.83288950024813 79.904 > 127 131 Br 0.11393283491178 0.80930329911921 0.83288950024813 79.904 > 127 132 Br 0.61393283491178 0.80930329911921 0.83288950024813 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9639422 0.0000000 -0.0605776 0.0000000 3.8327194 0.0000000 -0.0605391 0.0000000 3.7859964 -------------------------- Born effective charges -------------------------- 1 Ba 2.6446710 -0.0000000 -0.0274242 0.0000000 1.9661363 0.0000000 -0.3056867 0.0000000 3.6022718 2 Ba 2.6446710 -0.0000000 -0.0274242 0.0000000 1.9661363 0.0000000 -0.3056867 0.0000000 3.6022718 3 La 3.9421158 -0.2028198 -0.3533617 -0.3477379 3.9182630 -0.2705447 -0.2097374 -0.2345796 3.2867598 4 La 3.9421158 0.2028198 -0.3533617 0.3477379 3.9182630 0.2705447 -0.2097374 0.2345796 3.2867598 5 La 3.9421158 0.2028198 -0.3533617 0.3477379 3.9182630 0.2705447 -0.2097374 0.2345796 3.2867598 6 La 3.9421158 -0.2028198 -0.3533617 -0.3477379 3.9182630 -0.2705447 -0.2097374 -0.2345796 3.2867598 7 Br -1.1838815 -0.0678156 0.6907883 -0.0908233 -0.9478043 0.3379121 0.6675402 0.3431737 -1.5585218 8 Br -1.5358094 0.5392503 -0.0497547 0.4948980 -1.0418844 0.2944705 -0.0688689 0.2902425 -1.2312013 9 Br -1.2382464 0.3700144 -0.1816610 0.3790226 -1.7864559 -0.5589641 -0.1717922 -0.4926445 -1.0501670 10 Br -1.3065139 -0.4745483 -0.0922988 -0.4213317 -1.1251866 0.1573792 -0.0642984 0.1185635 -1.2480055 11 Br -1.3065139 0.4745483 -0.0922988 0.4213317 -1.1251866 -0.1573792 -0.0642984 -0.1185635 -1.2480055 12 Br -1.2382464 -0.3700144 -0.1816610 -0.3790226 -1.7864559 0.5589641 -0.1717922 0.4926445 -1.0501670 13 Br -1.5358094 -0.5392503 -0.0497547 -0.4948980 -1.0418844 -0.2944705 -0.0688689 -0.2902425 -1.2312013 14 Br -1.1838815 0.0678156 0.6907883 0.0908233 -0.9478043 -0.3379121 0.6675402 -0.3431737 -1.5585218 15 Br -1.1838815 0.0678156 0.6907883 0.0908233 -0.9478043 -0.3379121 0.6675402 -0.3431737 -1.5585218 16 Br -1.5358094 -0.5392503 -0.0497547 -0.4948980 -1.0418844 -0.2944705 -0.0688689 -0.2902425 -1.2312013 17 Br -1.2382464 -0.3700144 -0.1816610 -0.3790226 -1.7864559 0.5589641 -0.1717922 0.4926445 -1.0501670 18 Br -1.3065139 0.4745483 -0.0922988 0.4213317 -1.1251866 -0.1573792 -0.0642984 -0.1185635 -1.2480055 19 Br -1.3065139 -0.4745483 -0.0922988 -0.4213317 -1.1251866 0.1573792 -0.0642984 0.1185635 -1.2480055 20 Br -1.2382464 0.3700144 -0.1816610 0.3790226 -1.7864559 -0.5589641 -0.1717922 -0.4926445 -1.0501670 21 Br -1.5358094 0.5392503 -0.0497547 0.4948980 -1.0418844 0.2944705 -0.0688689 0.2902425 -1.2312013 22 Br -1.1838815 -0.0678156 0.6907883 -0.0908233 -0.9478043 0.3379121 0.6675402 0.3431737 -1.5585218 ---------------------------------------------------------------------------- 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 13, 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 37, 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 43, 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 2026-01-09 02:39:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:39:56]------------------------- 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/c (13) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.279123710028616 0.000000000000000 0.000000000000000 b 0.000000000000000 6.823905190000001 0.000000000000000 c -5.302042049893426 0.000000000000000 15.282191253617000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.80954770389175 0.25000000000000 137.327 2 Ba 0.50000000000000 0.19045229610825 0.75000000000000 137.327 3 La 0.20336120049423 0.21127465676333 0.97646082053738 138.905 4 La 0.79663879950577 0.21127465676333 0.52353917946262 138.905 5 La 0.20336120049423 0.78872534323667 0.47646082053738 138.905 6 La 0.79663879950577 0.78872534323667 0.02353917946262 138.905 7 Br 0.77213433017644 0.57209010264236 0.16711049975187 79.904 8 Br 0.58412965574886 0.09139164723276 0.10590757490154 79.904 9 Br 0.21765782749536 0.59906454346447 0.06736382463916 79.904 10 Br 0.09097669594754 0.06939522594276 0.12952335196367 79.904 11 Br 0.90902330405246 0.06939522594276 0.37047664803633 79.904 12 Br 0.78234217250464 0.59906454346447 0.43263617536084 79.904 13 Br 0.41587034425114 0.09139164723276 0.39409242509846 79.904 14 Br 0.22786566982356 0.57209010264236 0.33288950024813 79.904 15 Br 0.77213433017644 0.42790989735764 0.66711049975187 79.904 16 Br 0.58412965574886 0.90860835276724 0.60590757490154 79.904 17 Br 0.21765782749536 0.40093545653553 0.56736382463916 79.904 18 Br 0.09097669594754 0.93060477405724 0.62952335196367 79.904 19 Br 0.90902330405246 0.93060477405724 0.87047664803633 79.904 20 Br 0.78234217250464 0.40093545653553 0.93263617536084 79.904 21 Br 0.41587034425114 0.90860835276724 0.89409242509846 79.904 22 Br 0.22786566982356 0.42790989735764 0.83288950024813 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.558247420057231 0.000000000000000 0.000000000000000 b 0.000000000000000 20.471715570000004 0.000000000000000 c -5.302042049893426 0.000000000000000 15.282191253617000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.26984923463058 0.25000000000000 137.327 > 1 2 Ba 0.75000000000000 0.26984923463058 0.25000000000000 137.327 > 1 3 Ba 0.25000000000000 0.60318256796392 0.25000000000000 137.327 > 1 4 Ba 0.75000000000000 0.60318256796392 0.25000000000000 137.327 > 1 5 Ba 0.25000000000000 0.93651590129725 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.93651590129725 0.25000000000000 137.327 > 1 7 Ba 0.25000000000000 0.06348409870275 0.75000000000000 137.327 > 7 8 Ba 0.75000000000000 0.06348409870275 0.75000000000000 137.327 > 7 9 Ba 0.25000000000000 0.39681743203608 0.75000000000000 137.327 > 7 10 Ba 0.75000000000000 0.39681743203608 0.75000000000000 137.327 > 7 11 Ba 0.25000000000000 0.73015076536942 0.75000000000000 137.327 > 7 12 Ba 0.75000000000000 0.73015076536942 0.75000000000000 137.327 > 7 13 La 0.10168060024711 0.07042488558778 0.97646082053738 138.905 > 13 14 La 0.60168060024711 0.07042488558778 0.97646082053738 138.905 > 13 15 La 0.10168060024711 0.40375821892111 0.97646082053738 138.905 > 13 16 La 0.60168060024711 0.40375821892111 0.97646082053738 138.905 > 13 17 La 0.10168060024711 0.73709155225444 0.97646082053738 138.905 > 13 18 La 0.60168060024711 0.73709155225444 0.97646082053738 138.905 > 13 19 La 0.39831939975289 0.07042488558778 0.52353917946262 138.905 > 19 20 La 0.89831939975289 0.07042488558778 0.52353917946262 138.905 > 19 21 La 0.39831939975289 0.40375821892111 0.52353917946262 138.905 > 19 22 La 0.89831939975289 0.40375821892111 0.52353917946262 138.905 > 19 23 La 0.39831939975289 0.73709155225444 0.52353917946262 138.905 > 19 24 La 0.89831939975289 0.73709155225444 0.52353917946262 138.905 > 19 25 La 0.10168060024711 0.26290844774556 0.47646082053738 138.905 > 25 26 La 0.60168060024711 0.26290844774556 0.47646082053738 138.905 > 25 27 La 0.10168060024711 0.59624178107889 0.47646082053738 138.905 > 25 28 La 0.60168060024711 0.59624178107889 0.47646082053738 138.905 > 25 29 La 0.10168060024711 0.92957511441222 0.47646082053738 138.905 > 25 30 La 0.60168060024711 0.92957511441222 0.47646082053738 138.905 > 25 31 La 0.39831939975289 0.26290844774556 0.02353917946262 138.905 > 31 32 La 0.89831939975289 0.26290844774556 0.02353917946262 138.905 > 31 33 La 0.39831939975289 0.59624178107889 0.02353917946262 138.905 > 31 34 La 0.89831939975289 0.59624178107889 0.02353917946262 138.905 > 31 35 La 0.39831939975289 0.92957511441222 0.02353917946262 138.905 > 31 36 La 0.89831939975289 0.92957511441222 0.02353917946262 138.905 > 31 37 Br 0.38606716508822 0.19069670088079 0.16711049975187 79.904 > 37 38 Br 0.88606716508822 0.19069670088079 0.16711049975187 79.904 > 37 39 Br 0.38606716508822 0.52403003421412 0.16711049975187 79.904 > 37 40 Br 0.88606716508822 0.52403003421412 0.16711049975187 79.904 > 37 41 Br 0.38606716508822 0.85736336754745 0.16711049975187 79.904 > 37 42 Br 0.88606716508822 0.85736336754745 0.16711049975187 79.904 > 37 43 Br 0.29206482787443 0.03046388241092 0.10590757490154 79.904 > 43 44 Br 0.79206482787443 0.03046388241092 0.10590757490154 79.904 > 43 45 Br 0.29206482787443 0.36379721574425 0.10590757490154 79.904 > 43 46 Br 0.79206482787443 0.36379721574425 0.10590757490154 79.904 > 43 47 Br 0.29206482787443 0.69713054907759 0.10590757490154 79.904 > 43 48 Br 0.79206482787443 0.69713054907759 0.10590757490154 79.904 > 43 49 Br 0.10882891374768 0.19968818115482 0.06736382463916 79.904 > 49 50 Br 0.60882891374768 0.19968818115482 0.06736382463916 79.904 > 49 51 Br 0.10882891374768 0.53302151448815 0.06736382463916 79.904 > 49 52 Br 0.60882891374768 0.53302151448815 0.06736382463916 79.904 > 49 53 Br 0.10882891374768 0.86635484782149 0.06736382463916 79.904 > 49 54 Br 0.60882891374768 0.86635484782149 0.06736382463916 79.904 > 49 55 Br 0.04548834797377 0.02313174198092 0.12952335196367 79.904 > 55 56 Br 0.54548834797377 0.02313174198092 0.12952335196367 79.904 > 55 57 Br 0.04548834797377 0.35646507531425 0.12952335196367 79.904 > 55 58 Br 0.54548834797377 0.35646507531425 0.12952335196367 79.904 > 55 59 Br 0.04548834797377 0.68979840864759 0.12952335196367 79.904 > 55 60 Br 0.54548834797377 0.68979840864759 0.12952335196367 79.904 > 55 61 Br 0.45451165202623 0.02313174198092 0.37047664803633 79.904 > 61 62 Br 0.95451165202623 0.02313174198092 0.37047664803633 79.904 > 61 63 Br 0.45451165202623 0.35646507531425 0.37047664803633 79.904 > 61 64 Br 0.95451165202623 0.35646507531425 0.37047664803633 79.904 > 61 65 Br 0.45451165202623 0.68979840864759 0.37047664803633 79.904 > 61 66 Br 0.95451165202623 0.68979840864759 0.37047664803633 79.904 > 61 67 Br 0.39117108625232 0.19968818115482 0.43263617536084 79.904 > 67 68 Br 0.89117108625232 0.19968818115482 0.43263617536084 79.904 > 67 69 Br 0.39117108625232 0.53302151448815 0.43263617536084 79.904 > 67 70 Br 0.89117108625232 0.53302151448815 0.43263617536084 79.904 > 67 71 Br 0.39117108625232 0.86635484782149 0.43263617536084 79.904 > 67 72 Br 0.89117108625232 0.86635484782149 0.43263617536084 79.904 > 67 73 Br 0.20793517212557 0.03046388241092 0.39409242509846 79.904 > 73 74 Br 0.70793517212557 0.03046388241092 0.39409242509846 79.904 > 73 75 Br 0.20793517212557 0.36379721574425 0.39409242509846 79.904 > 73 76 Br 0.70793517212557 0.36379721574425 0.39409242509846 79.904 > 73 77 Br 0.20793517212557 0.69713054907759 0.39409242509846 79.904 > 73 78 Br 0.70793517212557 0.69713054907759 0.39409242509846 79.904 > 73 79 Br 0.11393283491178 0.19069670088079 0.33288950024813 79.904 > 79 80 Br 0.61393283491178 0.19069670088079 0.33288950024813 79.904 > 79 81 Br 0.11393283491178 0.52403003421412 0.33288950024813 79.904 > 79 82 Br 0.61393283491178 0.52403003421412 0.33288950024813 79.904 > 79 83 Br 0.11393283491178 0.85736336754745 0.33288950024813 79.904 > 79 84 Br 0.61393283491178 0.85736336754745 0.33288950024813 79.904 > 79 85 Br 0.38606716508822 0.14263663245255 0.66711049975187 79.904 > 85 86 Br 0.88606716508822 0.14263663245255 0.66711049975187 79.904 > 85 87 Br 0.38606716508822 0.47596996578588 0.66711049975187 79.904 > 85 88 Br 0.88606716508822 0.47596996578588 0.66711049975187 79.904 > 85 89 Br 0.38606716508822 0.80930329911921 0.66711049975187 79.904 > 85 90 Br 0.88606716508822 0.80930329911921 0.66711049975187 79.904 > 85 91 Br 0.29206482787443 0.30286945092241 0.60590757490154 79.904 > 91 92 Br 0.79206482787443 0.30286945092241 0.60590757490154 79.904 > 91 93 Br 0.29206482787443 0.63620278425575 0.60590757490154 79.904 > 91 94 Br 0.79206482787443 0.63620278425575 0.60590757490154 79.904 > 91 95 Br 0.29206482787443 0.96953611758908 0.60590757490154 79.904 > 91 96 Br 0.79206482787443 0.96953611758908 0.60590757490154 79.904 > 91 97 Br 0.10882891374768 0.13364515217851 0.56736382463916 79.904 > 97 98 Br 0.60882891374768 0.13364515217851 0.56736382463916 79.904 > 97 99 Br 0.10882891374768 0.46697848551184 0.56736382463916 79.904 > 97 100 Br 0.60882891374768 0.46697848551184 0.56736382463916 79.904 > 97 101 Br 0.10882891374768 0.80031181884518 0.56736382463916 79.904 > 97 102 Br 0.60882891374768 0.80031181884518 0.56736382463916 79.904 > 97 103 Br 0.04548834797377 0.31020159135241 0.62952335196367 79.904 > 103 104 Br 0.54548834797377 0.31020159135241 0.62952335196367 79.904 > 103 105 Br 0.04548834797377 0.64353492468575 0.62952335196367 79.904 > 103 106 Br 0.54548834797377 0.64353492468575 0.62952335196367 79.904 > 103 107 Br 0.04548834797377 0.97686825801908 0.62952335196367 79.904 > 103 108 Br 0.54548834797377 0.97686825801908 0.62952335196367 79.904 > 103 109 Br 0.45451165202623 0.31020159135241 0.87047664803633 79.904 > 109 110 Br 0.95451165202623 0.31020159135241 0.87047664803633 79.904 > 109 111 Br 0.45451165202623 0.64353492468575 0.87047664803633 79.904 > 109 112 Br 0.95451165202623 0.64353492468575 0.87047664803633 79.904 > 109 113 Br 0.45451165202623 0.97686825801908 0.87047664803633 79.904 > 109 114 Br 0.95451165202623 0.97686825801908 0.87047664803633 79.904 > 109 115 Br 0.39117108625232 0.13364515217851 0.93263617536084 79.904 > 115 116 Br 0.89117108625232 0.13364515217851 0.93263617536084 79.904 > 115 117 Br 0.39117108625232 0.46697848551184 0.93263617536084 79.904 > 115 118 Br 0.89117108625232 0.46697848551184 0.93263617536084 79.904 > 115 119 Br 0.39117108625232 0.80031181884518 0.93263617536084 79.904 > 115 120 Br 0.89117108625232 0.80031181884518 0.93263617536084 79.904 > 115 121 Br 0.20793517212557 0.30286945092241 0.89409242509846 79.904 > 121 122 Br 0.70793517212557 0.30286945092241 0.89409242509846 79.904 > 121 123 Br 0.20793517212557 0.63620278425575 0.89409242509846 79.904 > 121 124 Br 0.70793517212557 0.63620278425575 0.89409242509846 79.904 > 121 125 Br 0.20793517212557 0.96953611758908 0.89409242509846 79.904 > 121 126 Br 0.70793517212557 0.96953611758908 0.89409242509846 79.904 > 121 127 Br 0.11393283491178 0.14263663245255 0.83288950024813 79.904 > 127 128 Br 0.61393283491178 0.14263663245255 0.83288950024813 79.904 > 127 129 Br 0.11393283491178 0.47596996578588 0.83288950024813 79.904 > 127 130 Br 0.61393283491178 0.47596996578588 0.83288950024813 79.904 > 127 131 Br 0.11393283491178 0.80930329911921 0.83288950024813 79.904 > 127 132 Br 0.61393283491178 0.80930329911921 0.83288950024813 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9639422 0.0000000 -0.0605776 0.0000000 3.8327194 0.0000000 -0.0605391 0.0000000 3.7859964 -------------------------- Born effective charges -------------------------- 1 Ba 2.6446710 -0.0000000 -0.0274242 0.0000000 1.9661363 0.0000000 -0.3056867 0.0000000 3.6022718 2 Ba 2.6446710 -0.0000000 -0.0274242 0.0000000 1.9661363 0.0000000 -0.3056867 0.0000000 3.6022718 3 La 3.9421158 -0.2028198 -0.3533617 -0.3477379 3.9182630 -0.2705447 -0.2097374 -0.2345796 3.2867598 4 La 3.9421158 0.2028198 -0.3533617 0.3477379 3.9182630 0.2705447 -0.2097374 0.2345796 3.2867598 5 La 3.9421158 0.2028198 -0.3533617 0.3477379 3.9182630 0.2705447 -0.2097374 0.2345796 3.2867598 6 La 3.9421158 -0.2028198 -0.3533617 -0.3477379 3.9182630 -0.2705447 -0.2097374 -0.2345796 3.2867598 7 Br -1.1838815 -0.0678156 0.6907883 -0.0908233 -0.9478043 0.3379121 0.6675402 0.3431737 -1.5585218 8 Br -1.5358094 0.5392503 -0.0497547 0.4948980 -1.0418844 0.2944705 -0.0688689 0.2902425 -1.2312013 9 Br -1.2382464 0.3700144 -0.1816610 0.3790226 -1.7864559 -0.5589641 -0.1717922 -0.4926445 -1.0501670 10 Br -1.3065139 -0.4745483 -0.0922988 -0.4213317 -1.1251866 0.1573792 -0.0642984 0.1185635 -1.2480055 11 Br -1.3065139 0.4745483 -0.0922988 0.4213317 -1.1251866 -0.1573792 -0.0642984 -0.1185635 -1.2480055 12 Br -1.2382464 -0.3700144 -0.1816610 -0.3790226 -1.7864559 0.5589641 -0.1717922 0.4926445 -1.0501670 13 Br -1.5358094 -0.5392503 -0.0497547 -0.4948980 -1.0418844 -0.2944705 -0.0688689 -0.2902425 -1.2312013 14 Br -1.1838815 0.0678156 0.6907883 0.0908233 -0.9478043 -0.3379121 0.6675402 -0.3431737 -1.5585218 15 Br -1.1838815 0.0678156 0.6907883 0.0908233 -0.9478043 -0.3379121 0.6675402 -0.3431737 -1.5585218 16 Br -1.5358094 -0.5392503 -0.0497547 -0.4948980 -1.0418844 -0.2944705 -0.0688689 -0.2902425 -1.2312013 17 Br -1.2382464 -0.3700144 -0.1816610 -0.3790226 -1.7864559 0.5589641 -0.1717922 0.4926445 -1.0501670 18 Br -1.3065139 0.4745483 -0.0922988 0.4213317 -1.1251866 -0.1573792 -0.0642984 -0.1185635 -1.2480055 19 Br -1.3065139 -0.4745483 -0.0922988 -0.4213317 -1.1251866 0.1573792 -0.0642984 0.1185635 -1.2480055 20 Br -1.2382464 0.3700144 -0.1816610 0.3790226 -1.7864559 -0.5589641 -0.1717922 -0.4926445 -1.0501670 21 Br -1.5358094 0.5392503 -0.0497547 0.4948980 -1.0418844 0.2944705 -0.0688689 0.2902425 -1.2312013 22 Br -1.1838815 -0.0678156 0.6907883 -0.0908233 -0.9478043 0.3379121 0.6675402 0.3431737 -1.5585218 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 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: 0.46, Number of G-points: 297, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 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 0.569 ( 0.000 0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 6.219 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 11.142 0.000 1.147) 11.201 0.281 ( 13.285 0.000 2.633) 13.544 0.560 ( 15.031 0.000 4.183) 15.602 0.654 ( 16.618 0.000 0.355) 16.621 0.800 ( 1.911 0.000 -6.507) 6.782 0.910 ( -2.423 0.000 3.196) 4.010 0.947 ( 2.861 0.000 3.238) 4.321 1.066 ( -10.653 0.000 0.561) 10.667 1.188 ( -1.779 0.000 -2.453) 3.030 1.253 ( 1.082 0.000 -2.223) 2.472 1.345 ( -1.730 0.000 -1.108) 2.054 1.366 ( 1.967 0.000 4.874) 5.256 1.459 ( 9.220 0.000 -2.982) 9.691 1.527 ( -9.191 0.000 0.709) 9.218 1.620 ( 0.698 0.000 -1.073) 1.280 1.696 ( -1.753 0.000 1.210) 2.130 1.769 ( -0.817 0.000 -1.027) 1.313 1.785 ( -1.293 0.000 2.211) 2.561 1.853 ( -2.754 0.000 -3.230) 4.245 1.914 ( -0.583 0.000 -0.789) 0.981 1.945 ( 4.249 0.000 -2.728) 5.049 1.968 ( -1.050 0.000 -0.062) 1.052 2.048 ( 5.649 0.000 4.006) 6.925 2.195 ( -0.863 0.000 3.526) 3.630 2.227 ( -2.521 0.000 -1.104) 2.752 2.245 ( 2.006 0.000 0.523) 2.073 2.311 ( -0.522 0.000 -1.191) 1.300 2.408 ( 3.032 0.000 3.598) 4.706 2.486 ( -5.471 0.000 -3.270) 6.373 2.511 ( 4.720 0.000 2.408) 5.298 2.557 ( 5.296 0.000 1.535) 5.514 2.583 ( 0.355 0.000 -3.071) 3.092 2.693 ( 4.806 0.000 0.884) 4.887 2.716 ( 2.111 0.000 -1.925) 2.857 2.745 ( 0.925 0.000 1.057) 1.404 2.840 ( 2.341 0.000 0.711) 2.446 2.850 ( -1.551 0.000 -1.268) 2.004 2.908 ( 3.629 0.000 4.317) 5.640 2.974 ( 0.061 0.000 0.818) 0.821 3.103 ( 1.207 0.000 -0.233) 1.229 3.137 ( -0.408 0.000 -1.361) 1.421 3.278 ( 1.152 0.000 1.215) 1.674 3.339 ( 0.086 0.000 -1.416) 1.419 3.448 ( -1.127 0.000 -0.106) 1.132 3.483 ( 3.566 0.000 1.201) 3.763 3.664 ( -2.406 0.000 1.635) 2.909 3.674 ( 0.050 0.000 1.181) 1.182 3.694 ( -2.558 0.000 1.812) 3.135 3.713 ( -2.509 0.000 -0.149) 2.513 3.805 ( -0.883 0.000 2.332) 2.493 3.825 ( 3.216 0.000 1.772) 3.672 4.022 ( 3.342 0.000 -15.361) 15.721 4.172 ( -0.521 0.000 -0.573) 0.774 4.252 ( -4.790 0.000 0.623) 4.831 4.264 ( -1.727 0.000 -2.495) 3.035 4.319 ( -2.630 0.000 0.241) 2.641 4.360 ( -0.529 0.000 -0.513) 0.737 4.416 ( -1.866 0.000 -1.167) 2.200 4.531 ( 5.261 0.000 0.797) 5.321 4.595 ( 5.386 0.000 -0.842) 5.451 4.620 ( 0.697 0.000 -1.721) 1.857 5.153 ( 4.714 0.000 -21.764) 22.268 5.447 ( -8.449 0.000 12.361) 14.972 5.522 ( -0.454 0.000 1.033) 1.128 5.587 ( -0.067 0.000 2.303) 2.304 6.144 ( -8.237 0.000 2.729) 8.677 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 10.120 0.000 1.606) 10.247 0.536 ( 10.806 0.000 -1.886) 10.969 0.675 ( 5.137 0.000 -2.762) 5.832 0.828 ( -0.070 0.000 -8.539) 8.539 0.888 ( -1.228 0.000 2.753) 3.015 0.889 ( -3.318 0.000 3.669) 4.947 0.968 ( -2.154 0.000 2.689) 3.446 1.106 ( 10.380 0.000 2.220) 10.615 1.214 ( 11.402 0.000 3.949) 12.066 1.281 ( -0.346 0.000 0.402) 0.531 1.296 ( -8.709 0.000 -1.505) 8.838 1.342 ( 5.601 0.000 -2.944) 6.328 1.431 ( -1.177 0.000 4.800) 4.942 1.554 ( 1.370 0.000 -4.098) 4.321 1.661 ( 1.242 0.000 -1.589) 2.016 1.677 ( -1.408 0.000 0.203) 1.423 1.700 ( -2.717 0.000 3.842) 4.706 1.735 ( -2.363 0.000 3.395) 4.136 1.770 ( -3.226 0.000 -5.009) 5.958 1.937 ( 2.363 0.000 -2.075) 3.145 1.963 ( -0.566 0.000 0.332) 0.656 2.008 ( 3.331 0.000 -3.164) 4.594 2.163 ( -1.605 0.000 0.585) 1.708 2.210 ( 5.597 0.000 1.263) 5.738 2.212 ( 0.246 0.000 0.052) 0.252 2.275 ( -1.984 0.000 -0.436) 2.031 2.292 ( 1.500 0.000 1.292) 1.980 2.399 ( -1.190 0.000 -0.007) 1.190 2.437 ( -0.927 0.000 0.347) 0.990 2.572 ( -0.255 0.000 -0.679) 0.726 2.624 ( 4.027 0.000 2.522) 4.752 2.644 ( 2.919 0.000 1.522) 3.291 2.765 ( 1.045 0.000 0.561) 1.186 2.798 ( 2.135 0.000 -1.837) 2.817 2.817 ( 4.919 0.000 -0.031) 4.919 2.831 ( 6.888 0.000 -0.598) 6.914 2.902 ( 2.597 0.000 0.785) 2.713 2.960 ( 0.630 0.000 -1.090) 1.259 3.025 ( 2.560 0.000 1.638) 3.039 3.124 ( 1.004 0.000 -2.501) 2.695 3.136 ( 2.406 0.000 -0.476) 2.452 3.278 ( -1.603 0.000 1.624) 2.282 3.324 ( -0.541 0.000 -1.020) 1.154 3.417 ( -1.849 0.000 -0.055) 1.849 3.552 ( 1.651 0.000 -0.053) 1.652 3.612 ( -2.840 0.000 -0.780) 2.945 3.648 ( -3.262 0.000 1.820) 3.735 3.650 ( -3.347 0.000 0.128) 3.350 3.683 ( 0.666 0.000 0.791) 1.034 3.805 ( -0.195 0.000 0.926) 0.946 3.934 ( 5.185 0.000 3.155) 6.069 3.994 ( 0.445 0.000 -3.894) 3.920 4.116 ( -3.529 0.000 -0.114) 3.531 4.156 ( -4.587 0.000 0.383) 4.603 4.248 ( 1.307 0.000 -3.054) 3.322 4.267 ( -3.294 0.000 1.174) 3.497 4.350 ( -0.228 0.000 -0.875) 0.904 4.370 ( -1.675 0.000 -0.603) 1.780 4.571 ( -1.648 0.000 -5.009) 5.273 4.636 ( 3.957 0.000 3.087) 5.018 4.733 ( 6.143 0.000 0.930) 6.213 5.068 ( -3.697 0.000 -5.760) 6.845 5.358 ( -4.508 0.000 0.796) 4.578 5.529 ( 0.289 0.000 1.867) 1.890 5.600 ( 0.151 0.000 1.187) 1.197 5.963 ( -10.838 0.000 2.035) 11.028 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.658 0.000 -3.103) 3.172 0.641 ( 7.316 0.000 2.228) 7.648 0.699 ( -3.744 0.000 -2.000) 4.245 0.812 ( 7.177 0.000 1.404) 7.313 0.838 ( -4.794 0.000 -2.640) 5.473 0.897 ( 1.367 0.000 -2.294) 2.670 1.044 ( 4.833 0.000 2.949) 5.662 1.066 ( -7.748 0.000 0.126) 7.749 1.213 ( 0.924 0.000 1.975) 2.181 1.269 ( -0.314 0.000 -0.180) 0.362 1.424 ( 1.259 0.000 -0.314) 1.298 1.435 ( 1.208 0.000 4.207) 4.377 1.522 ( 0.143 0.000 0.958) 0.968 1.547 ( 4.341 0.000 1.447) 4.576 1.604 ( -4.510 0.000 -2.504) 5.158 1.651 ( -3.933 0.000 -3.884) 5.527 1.704 ( 10.007 0.000 1.966) 10.199 1.737 ( 0.990 0.000 1.023) 1.424 1.759 ( 1.883 0.000 -0.704) 2.010 1.922 ( -5.048 0.000 0.070) 5.049 1.942 ( 0.312 0.000 -1.484) 1.516 2.062 ( 3.412 0.000 -0.742) 3.491 2.129 ( -1.259 0.000 -0.888) 1.541 2.189 ( -1.953 0.000 -1.668) 2.568 2.233 ( -1.263 0.000 0.692) 1.440 2.277 ( -1.971 0.000 0.355) 2.003 2.323 ( 2.001 0.000 2.536) 3.230 2.398 ( 0.389 0.000 -0.308) 0.496 2.448 ( 1.989 0.000 0.414) 2.032 2.539 ( -1.795 0.000 -1.273) 2.201 2.693 ( 1.173 0.000 0.233) 1.196 2.707 ( 2.564 0.000 1.547) 2.995 2.798 ( 1.631 0.000 0.443) 1.690 2.814 ( 0.537 0.000 0.161) 0.561 2.917 ( 1.960 0.000 -1.361) 2.386 2.917 ( 2.114 0.000 -0.973) 2.327 2.930 ( -0.052 0.000 0.203) 0.209 3.001 ( 3.637 0.000 1.831) 4.072 3.046 ( 0.485 0.000 0.818) 0.951 3.128 ( 0.084 0.000 -3.039) 3.040 3.190 ( 3.101 0.000 -0.972) 3.250 3.253 ( -1.844 0.000 1.566) 2.419 3.312 ( -0.222 0.000 -0.192) 0.293 3.380 ( -1.677 0.000 -0.060) 1.678 3.532 ( -1.852 0.000 -0.813) 2.022 3.570 ( -0.601 0.000 0.444) 0.747 3.597 ( -2.304 0.000 0.100) 2.306 3.611 ( -0.866 0.000 0.455) 0.978 3.712 ( 1.159 0.000 0.313) 1.200 3.810 ( 0.215 0.000 0.144) 0.258 3.980 ( -0.418 0.000 -0.259) 0.491 4.044 ( 3.811 0.000 1.553) 4.115 4.067 ( -1.251 0.000 0.032) 1.251 4.095 ( -1.738 0.000 0.164) 1.745 4.210 ( -2.795 0.000 0.943) 2.950 4.263 ( 1.565 0.000 -1.566) 2.214 4.333 ( -0.831 0.000 -0.707) 1.091 4.352 ( -0.238 0.000 0.566) 0.614 4.496 ( -1.933 0.000 -3.656) 4.136 4.726 ( 2.811 0.000 2.567) 3.806 4.828 ( 2.475 0.000 0.572) 2.540 4.951 ( -4.339 0.000 -1.773) 4.687 5.300 ( -1.278 0.000 -0.756) 1.484 5.560 ( 1.398 0.000 1.370) 1.957 5.608 ( 0.107 0.000 0.342) 0.359 5.794 ( -5.833 0.000 0.193) 5.837 ======================= Grid point 7 (5/44) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.200 ( 0.000 10.336 0.000) 10.336 0.231 ( 0.000 11.043 0.000) 11.043 0.466 ( 0.000 21.578 0.000) 21.578 0.679 ( 0.000 8.104 0.000) 8.104 0.875 ( 0.000 0.644 0.000) 0.644 0.900 ( 0.000 -1.425 0.000) 1.425 0.906 ( 0.000 4.439 0.000) 4.439 1.115 ( 0.000 -4.287 0.000) 4.287 1.207 ( 0.000 -1.631 0.000) 1.631 1.254 ( 0.000 -3.495 0.000) 3.495 1.323 ( 0.000 4.692 0.000) 4.692 1.363 ( 0.000 3.280 0.000) 3.280 1.390 ( 0.000 1.582 0.000) 1.582 1.525 ( 0.000 -3.781 0.000) 3.781 1.653 ( 0.000 -3.987 0.000) 3.987 1.658 ( 0.000 -4.464 0.000) 4.464 1.746 ( 0.000 0.307 0.000) 0.307 1.807 ( 0.000 -0.292 0.000) 0.292 1.853 ( 0.000 0.022 0.000) 0.022 1.942 ( 0.000 -0.000 0.000) 0.000 1.955 ( 0.000 1.963 0.000) 1.963 2.020 ( 0.000 4.048 0.000) 4.048 2.044 ( 0.000 1.574 0.000) 1.574 2.144 ( 0.000 -1.383 0.000) 1.383 2.219 ( 0.000 -0.152 0.000) 0.152 2.320 ( 0.000 0.078 0.000) 0.078 2.346 ( 0.000 -3.778 0.000) 3.778 2.360 ( 0.000 2.138 0.000) 2.138 2.460 ( 0.000 0.099 0.000) 0.099 2.464 ( 0.000 -2.743 0.000) 2.743 2.542 ( 0.000 2.963 0.000) 2.963 2.599 ( 0.000 -3.238 0.000) 3.238 2.614 ( 0.000 -2.057 0.000) 2.057 2.706 ( 0.000 3.452 0.000) 3.452 2.761 ( 0.000 2.821 0.000) 2.821 2.767 ( 0.000 1.608 0.000) 1.608 2.847 ( 0.000 1.530 0.000) 1.530 2.925 ( 0.000 2.263 0.000) 2.263 3.017 ( 0.000 5.698 0.000) 5.698 3.112 ( 0.000 1.797 0.000) 1.797 3.132 ( 0.000 -1.125 0.000) 1.125 3.249 ( 0.000 -1.024 0.000) 1.024 3.373 ( 0.000 -1.527 0.000) 1.527 3.428 ( 0.000 -1.505 0.000) 1.505 3.430 ( 0.000 0.456 0.000) 0.456 3.579 ( 0.000 2.191 0.000) 2.191 3.650 ( 0.000 -1.451 0.000) 1.451 3.677 ( 0.000 -2.302 0.000) 2.302 3.712 ( 0.000 -0.315 0.000) 0.315 3.791 ( 0.000 -1.318 0.000) 1.318 3.822 ( 0.000 3.114 0.000) 3.114 4.024 ( 0.000 1.680 0.000) 1.680 4.161 ( 0.000 -0.260 0.000) 0.260 4.227 ( 0.000 -4.408 0.000) 4.408 4.306 ( 0.000 -0.217 0.000) 0.217 4.382 ( 0.000 0.047 0.000) 0.047 4.395 ( 0.000 1.173 0.000) 1.173 4.455 ( 0.000 1.181 0.000) 1.181 4.534 ( 0.000 1.364 0.000) 1.364 4.534 ( 0.000 1.614 0.000) 1.614 4.551 ( 0.000 0.476 0.000) 0.476 5.255 ( 0.000 -5.988 0.000) 5.988 5.439 ( 0.000 -3.162 0.000) 3.162 5.535 ( 0.000 0.944 0.000) 0.944 5.595 ( 0.000 1.613 0.000) 1.613 6.205 ( 0.000 -7.922 0.000) 7.922 ======================= Grid point 8 (6/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 9.959 6.492 1.477) 11.979 0.423 ( 8.781 10.850 1.221) 14.011 0.642 ( 8.071 7.619 2.349) 11.345 0.743 ( 13.103 7.859 1.477) 15.351 0.823 ( 1.618 1.962 -6.924) 7.377 0.863 ( -3.898 -3.142 3.699) 6.225 0.970 ( 0.939 0.432 2.219) 2.448 1.106 ( -5.478 1.895 0.945) 5.873 1.156 ( -1.198 -0.739 -0.987) 1.719 1.231 ( 3.304 -0.038 -1.217) 3.521 1.347 ( -1.745 0.393 -1.628) 2.418 1.391 ( 0.693 0.901 1.371) 1.781 1.423 ( 4.748 -2.533 -1.322) 5.541 1.530 ( -6.668 -0.898 -1.424) 6.877 1.577 ( 3.561 -1.144 1.490) 4.026 1.661 ( -0.309 -1.744 0.238) 1.787 1.733 ( -1.484 -2.058 2.385) 3.482 1.819 ( -2.667 2.326 -0.638) 3.596 1.835 ( -2.054 -1.734 -2.851) 3.918 1.922 ( 2.460 -1.215 0.234) 2.754 1.985 ( 1.128 1.853 -0.314) 2.192 2.013 ( -1.294 4.713 -2.432) 5.459 2.076 ( 4.877 2.411 2.120) 5.839 2.191 ( 1.756 -1.758 2.259) 3.358 2.213 ( -3.129 0.240 -0.854) 3.252 2.252 ( 1.726 -0.390 0.418) 1.819 2.318 ( -2.333 -0.521 -1.229) 2.688 2.382 ( -1.769 -1.823 1.079) 2.760 2.446 ( 1.165 -2.910 -1.877) 3.653 2.513 ( 4.563 -0.576 2.604) 5.285 2.561 ( 1.545 -1.254 -0.794) 2.143 2.578 ( 2.143 1.690 0.145) 2.733 2.685 ( -0.058 0.109 0.986) 0.994 2.742 ( 2.017 2.135 0.483) 2.977 2.775 ( 4.873 2.681 -1.411) 5.738 2.822 ( 2.117 0.412 1.329) 2.533 2.898 ( -0.912 2.931 -0.196) 3.075 2.917 ( 5.449 1.181 1.503) 5.774 3.021 ( 0.422 3.952 -0.337) 3.989 3.097 ( -0.678 -0.620 -0.690) 1.149 3.145 ( 1.424 1.101 -1.402) 2.281 3.272 ( 0.532 -2.145 0.530) 2.273 3.362 ( -1.242 1.721 0.103) 2.125 3.413 ( 0.457 -1.813 -0.357) 1.904 3.501 ( 2.592 0.440 0.538) 2.683 3.585 ( 1.396 -4.135 2.763) 5.166 3.644 ( -1.787 -1.256 -0.018) 2.185 3.666 ( 0.046 -3.608 -1.400) 3.871 3.729 ( -0.348 1.362 1.278) 1.900 3.795 ( 0.957 -1.414 -0.940) 1.949 3.820 ( -0.817 2.828 0.824) 3.057 4.046 ( 3.046 0.735 -5.694) 6.499 4.144 ( -1.249 -1.835 -0.559) 2.289 4.172 ( -3.553 -1.767 0.261) 3.976 4.320 ( -2.479 2.582 0.646) 3.637 4.359 ( 0.148 0.237 -0.111) 0.301 4.408 ( -2.145 0.385 -0.295) 2.199 4.477 ( -2.145 4.635 -1.236) 5.255 4.497 ( 3.542 -1.489 0.973) 3.964 4.556 ( 1.064 -1.176 0.918) 1.833 4.588 ( 3.366 -1.740 0.182) 3.794 5.164 ( -2.858 -2.744 -10.158) 10.903 5.417 ( -4.289 -2.542 5.038) 7.088 5.529 ( -1.033 0.763 1.735) 2.159 5.596 ( 0.032 1.005 0.446) 1.100 6.096 ( -8.611 -5.400 0.304) 10.169 ======================= Grid point 9 (7/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 8.549 5.094 -0.994) 10.001 0.606 ( 8.985 7.566 1.160) 11.803 0.690 ( 0.655 1.098 -1.595) 2.044 0.789 ( -0.795 -1.090 -2.593) 2.923 0.869 ( 3.654 -0.364 -0.315) 3.686 0.956 ( -2.124 -0.619 1.433) 2.636 0.978 ( -5.323 4.205 1.287) 6.905 1.106 ( 7.535 -0.291 0.307) 7.547 1.214 ( 7.046 -1.022 2.591) 7.576 1.260 ( -1.708 1.549 1.958) 3.025 1.312 ( -0.089 0.733 -2.106) 2.232 1.387 ( 2.625 2.732 -0.647) 3.843 1.410 ( 0.033 -1.408 2.932) 3.252 1.556 ( 4.833 -3.446 -2.879) 6.597 1.620 ( -2.276 1.459 0.140) 2.707 1.654 ( -0.998 -0.004 1.187) 1.551 1.709 ( -3.183 -1.975 3.336) 5.017 1.730 ( -0.488 -0.364 -0.258) 0.661 1.801 ( -1.776 2.305 -3.079) 4.237 1.914 ( -2.715 -0.554 -1.266) 3.046 1.986 ( 1.507 0.005 0.507) 1.590 2.046 ( 3.736 2.316 -4.051) 5.978 2.147 ( -1.890 -0.810 -1.113) 2.338 2.177 ( 0.867 -0.867 0.324) 1.268 2.232 ( 3.272 0.465 -0.468) 3.338 2.273 ( 1.122 0.017 1.303) 1.719 2.327 ( 2.235 1.491 0.586) 2.750 2.392 ( 1.224 0.683 1.831) 2.306 2.423 ( -1.879 -1.935 -1.001) 2.877 2.597 ( 2.196 -1.149 1.537) 2.916 2.606 ( 2.370 -1.108 0.127) 2.619 2.631 ( 0.813 2.390 1.546) 2.960 2.728 ( 4.712 -2.789 -0.492) 5.497 2.776 ( 1.332 1.084 1.506) 2.284 2.833 ( 2.364 2.381 -1.213) 3.568 2.887 ( 4.512 2.222 -0.396) 5.045 2.928 ( 3.009 1.864 2.254) 4.197 3.001 ( 0.570 2.984 -1.243) 3.282 3.057 ( 3.387 1.856 0.091) 3.863 3.082 ( 0.726 -1.925 -1.989) 2.862 3.177 ( 2.788 2.081 -1.127) 3.656 3.265 ( -1.253 -3.170 1.177) 3.606 3.326 ( -1.912 2.259 -0.757) 3.054 3.411 ( -0.647 -0.690 0.015) 0.946 3.542 ( 1.456 -1.060 0.734) 1.944 3.574 ( -3.123 -1.864 -0.780) 3.719 3.600 ( -2.778 -2.521 1.581) 4.071 3.676 ( -0.251 0.224 -0.364) 0.495 3.724 ( -0.172 1.903 0.421) 1.957 3.808 ( -0.584 0.558 1.049) 1.324 3.840 ( 4.529 -4.247 -0.820) 6.262 4.051 ( -0.719 1.544 -0.530) 1.783 4.094 ( -1.912 -1.283 -1.079) 2.543 4.127 ( -1.548 -0.683 0.118) 1.696 4.259 ( -3.275 1.591 0.450) 3.669 4.335 ( -3.398 0.896 -1.097) 3.682 4.370 ( -0.278 0.888 -0.117) 0.938 4.405 ( -3.158 5.645 -0.044) 6.469 4.522 ( -0.957 -3.953 -2.776) 4.925 4.621 ( 4.002 -1.541 2.835) 5.141 4.687 ( 5.203 -3.931 0.610) 6.550 5.035 ( -5.490 -3.641 -4.385) 7.913 5.354 ( -3.291 -0.379 0.165) 3.317 5.528 ( -0.268 0.147 2.109) 2.131 5.601 ( 0.113 0.145 0.740) 0.763 5.916 ( -9.342 -4.072 0.499) 10.203 ======================= Grid point 10 (8/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 1.419 2.502 -1.561) 3.273 0.670 ( -0.489 -0.404 0.493) 0.803 0.731 ( 2.831 5.360 -0.485) 6.081 0.834 ( 0.934 1.230 0.043) 1.545 0.848 ( 1.601 1.347 -1.241) 2.432 0.919 ( 0.902 1.637 -1.469) 2.378 1.040 ( 0.809 0.580 1.989) 2.224 1.053 ( -3.614 -1.016 -0.322) 3.767 1.230 ( 2.407 1.384 2.726) 3.891 1.296 ( -0.022 2.020 -1.008) 2.257 1.357 ( 1.576 -3.453 -0.293) 3.807 1.428 ( -2.436 -1.593 1.628) 3.335 1.497 ( 1.173 -2.582 0.670) 2.914 1.561 ( -1.257 0.266 1.435) 1.927 1.604 ( -3.409 0.214 -0.937) 3.542 1.656 ( 4.852 -1.643 3.161) 6.019 1.707 ( 0.260 -0.440 -0.591) 0.782 1.733 ( 3.735 3.148 -1.846) 5.222 1.780 ( 1.590 -0.081 -1.931) 2.503 1.858 ( -1.886 -1.220 -1.283) 2.586 2.017 ( 0.190 0.646 2.895) 2.972 2.056 ( 0.145 -0.958 -3.354) 3.491 2.131 ( -0.443 0.685 3.624) 3.715 2.181 ( -0.007 2.026 -5.068) 5.458 2.251 ( -1.052 -0.576 -1.009) 1.567 2.280 ( -0.995 2.976 0.853) 3.252 2.368 ( 3.271 1.854 1.144) 3.930 2.409 ( 0.621 0.272 0.076) 0.682 2.440 ( 0.670 0.342 1.076) 1.313 2.582 ( -1.935 3.418 -0.796) 4.008 2.641 ( 0.903 -3.309 0.153) 3.434 2.662 ( 0.688 -1.249 0.666) 1.574 2.809 ( 3.502 -2.737 1.389) 4.656 2.834 ( 2.965 2.062 -0.320) 3.625 2.905 ( 1.318 -0.387 2.753) 3.077 2.916 ( -0.368 2.944 0.120) 2.970 2.968 ( -0.395 2.450 -4.063) 4.761 3.019 ( 3.084 1.021 1.230) 3.474 3.082 ( 0.826 0.498 1.484) 1.770 3.110 ( 1.196 -0.317 -2.819) 3.079 3.224 ( 2.119 1.708 -0.101) 2.723 3.251 ( -0.662 -2.498 -0.265) 2.597 3.290 ( -1.375 2.230 0.347) 2.643 3.394 ( -0.851 0.498 -0.072) 0.989 3.510 ( -1.828 -1.505 -0.696) 2.468 3.537 ( -1.789 -2.466 0.115) 3.049 3.592 ( 1.024 -0.935 1.048) 1.738 3.637 ( -2.505 2.335 -0.176) 3.429 3.739 ( 1.010 1.621 -0.025) 1.910 3.812 ( 0.230 0.175 0.253) 0.384 3.928 ( 3.466 -3.800 0.349) 5.155 4.009 ( -2.009 -2.928 -0.073) 3.552 4.085 ( 0.769 1.095 -0.431) 1.406 4.110 ( -0.762 1.204 1.011) 1.747 4.206 ( -2.574 -0.194 0.547) 2.639 4.258 ( -2.086 -0.846 -1.519) 2.716 4.366 ( -0.699 3.285 -0.493) 3.394 4.375 ( 0.288 1.418 1.041) 1.783 4.472 ( -1.486 -2.070 -2.564) 3.615 4.717 ( 3.378 -1.204 2.724) 4.503 4.768 ( 2.287 -5.321 0.565) 5.819 4.898 ( -5.208 -4.689 -2.262) 7.364 5.308 ( -1.020 0.826 -0.624) 1.453 5.543 ( 0.214 -1.203 1.340) 1.813 5.615 ( 0.803 0.331 0.418) 0.964 5.768 ( -4.882 -2.325 -0.314) 5.416 ======================= Grid point 14 (9/44) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 0.000 9.214 0.000) 9.214 0.475 ( 0.000 12.057 0.000) 12.057 0.820 ( 0.000 4.937 0.000) 4.937 0.841 ( 0.000 2.558 0.000) 2.558 0.886 ( 0.000 10.706 0.000) 10.706 0.907 ( 0.000 2.456 0.000) 2.456 0.989 ( 0.000 -1.780 0.000) 1.780 1.075 ( 0.000 3.230 0.000) 3.230 1.146 ( 0.000 -4.489 0.000) 4.489 1.208 ( 0.000 1.398 0.000) 1.398 1.381 ( 0.000 -1.098 0.000) 1.098 1.407 ( 0.000 -0.753 0.000) 0.753 1.428 ( 0.000 4.404 0.000) 4.404 1.451 ( 0.000 -3.392 0.000) 3.392 1.584 ( 0.000 -1.847 0.000) 1.847 1.627 ( 0.000 2.071 0.000) 2.071 1.764 ( 0.000 1.859 0.000) 1.859 1.806 ( 0.000 -0.288 0.000) 0.288 1.863 ( 0.000 1.811 0.000) 1.811 1.933 ( 0.000 -0.678 0.000) 0.678 1.973 ( 0.000 -0.264 0.000) 0.264 2.069 ( 0.000 0.690 0.000) 0.690 2.074 ( 0.000 -2.576 0.000) 2.576 2.109 ( 0.000 1.164 0.000) 1.164 2.187 ( 0.000 -2.677 0.000) 2.677 2.278 ( 0.000 -4.569 0.000) 4.569 2.291 ( 0.000 -2.000 0.000) 2.000 2.390 ( 0.000 -0.200 0.000) 0.200 2.433 ( 0.000 1.017 0.000) 1.017 2.441 ( 0.000 -2.687 0.000) 2.687 2.557 ( 0.000 -1.833 0.000) 1.833 2.569 ( 0.000 0.295 0.000) 0.295 2.591 ( 0.000 1.154 0.000) 1.154 2.767 ( 0.000 2.201 0.000) 2.201 2.816 ( 0.000 2.850 0.000) 2.850 2.844 ( 0.000 4.404 0.000) 4.404 2.867 ( 0.000 0.727 0.000) 0.727 2.981 ( 0.000 2.763 0.000) 2.763 3.109 ( 0.000 -0.927 0.000) 0.927 3.131 ( 0.000 4.391 0.000) 4.391 3.161 ( 0.000 2.457 0.000) 2.457 3.206 ( 0.000 -2.802 0.000) 2.802 3.348 ( 0.000 -0.427 0.000) 0.427 3.406 ( 0.000 -0.876 0.000) 0.876 3.440 ( 0.000 0.583 0.000) 0.583 3.610 ( 0.000 0.716 0.000) 0.716 3.612 ( 0.000 -1.796 0.000) 1.796 3.650 ( 0.000 -0.428 0.000) 0.428 3.704 ( 0.000 -0.303 0.000) 0.303 3.747 ( 0.000 -2.515 0.000) 2.515 3.876 ( 0.000 1.997 0.000) 1.997 4.081 ( 0.000 3.527 0.000) 3.527 4.137 ( 0.000 -4.161 0.000) 4.161 4.155 ( 0.000 -0.224 0.000) 0.224 4.299 ( 0.000 -0.458 0.000) 0.458 4.350 ( 0.000 -2.269 0.000) 2.269 4.439 ( 0.000 3.164 0.000) 3.164 4.481 ( 0.000 1.492 0.000) 1.492 4.549 ( 0.000 0.206 0.000) 0.206 4.559 ( 0.000 0.854 0.000) 0.854 4.602 ( 0.000 2.889 0.000) 2.889 5.084 ( 0.000 -9.794 0.000) 9.794 5.360 ( 0.000 -3.831 0.000) 3.831 5.565 ( 0.000 1.832 0.000) 1.832 5.641 ( 0.000 2.783 0.000) 2.783 6.017 ( 0.000 -8.977 0.000) 8.977 ======================= Grid point 15 (10/44) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 5.933 9.461 1.281) 11.241 0.606 ( 10.297 6.816 1.978) 12.506 0.789 ( -2.478 1.571 -3.011) 4.204 0.824 ( -1.787 2.393 1.001) 3.150 0.854 ( -0.887 0.596 -0.793) 1.331 0.950 ( 6.058 10.117 3.316) 12.249 0.981 ( -1.137 2.356 -1.530) 3.031 1.111 ( 2.567 -1.200 -0.805) 2.946 1.156 ( -0.025 -1.390 0.310) 1.425 1.259 ( 1.897 1.818 -0.455) 2.666 1.356 ( -0.960 1.335 -1.375) 2.143 1.384 ( 1.559 0.588 2.385) 2.909 1.406 ( -1.201 -0.120 0.160) 1.218 1.507 ( -3.257 -1.555 -1.007) 3.747 1.555 ( 3.215 -0.982 0.507) 3.400 1.632 ( 2.183 -0.993 -2.199) 3.254 1.760 ( -2.202 3.692 2.026) 4.752 1.793 ( -4.044 -1.677 -1.146) 4.525 1.868 ( -1.233 2.673 -0.782) 3.046 1.885 ( 2.463 -2.007 0.993) 3.328 2.010 ( 0.083 0.689 -0.387) 0.794 2.089 ( 2.306 1.971 -0.603) 3.093 2.101 ( 2.677 -1.292 2.143) 3.665 2.155 ( -4.427 -3.974 -1.697) 6.187 2.186 ( 5.378 1.638 0.470) 5.641 2.258 ( 2.153 0.049 -0.924) 2.344 2.267 ( -3.970 -4.133 -1.331) 5.883 2.374 ( 0.792 -1.070 2.219) 2.588 2.378 ( -0.449 -0.944 -0.456) 1.140 2.498 ( 1.934 -0.953 2.083) 2.998 2.551 ( 2.259 0.679 -1.720) 2.920 2.575 ( 2.672 -2.439 -0.679) 3.681 2.694 ( 3.094 0.637 1.501) 3.497 2.812 ( 2.155 3.395 -0.467) 4.049 2.818 ( 3.236 1.890 -1.026) 3.885 2.876 ( 1.991 3.891 1.382) 4.584 2.939 ( 5.888 0.619 0.403) 5.934 2.967 ( -1.188 3.431 0.324) 3.646 3.079 ( -2.470 0.055 1.281) 2.783 3.113 ( -0.170 3.191 -2.280) 3.926 3.177 ( 1.501 1.685 -1.022) 2.477 3.205 ( -0.996 -3.576 0.561) 3.754 3.367 ( 1.553 -0.622 0.368) 1.713 3.399 ( -0.623 -0.171 -0.465) 0.795 3.497 ( 4.574 -0.431 -0.381) 4.611 3.536 ( -3.189 -0.891 2.540) 4.173 3.609 ( -0.816 -1.810 -0.959) 2.205 3.633 ( -2.744 -0.171 -0.612) 2.817 3.736 ( 0.966 -0.734 -0.356) 1.264 3.760 ( 1.191 -1.668 0.988) 2.275 3.880 ( -0.734 2.558 0.963) 2.830 4.059 ( 1.191 -0.037 -3.977) 4.152 4.113 ( -2.080 -0.594 -0.107) 2.166 4.153 ( -0.990 -0.157 -0.005) 1.002 4.338 ( -1.339 -0.954 0.192) 1.655 4.369 ( 3.986 -0.130 2.332) 4.620 4.407 ( -2.093 0.664 -0.004) 2.196 4.459 ( -2.349 0.216 -0.547) 2.422 4.547 ( -1.228 1.017 0.564) 1.691 4.562 ( 1.580 -0.237 0.030) 1.597 4.583 ( -2.236 2.452 0.562) 3.366 5.030 ( -4.104 -9.039 -2.615) 10.266 5.356 ( -0.838 -2.963 1.084) 3.264 5.557 ( -1.302 1.765 1.604) 2.717 5.628 ( -1.050 2.067 -0.191) 2.326 5.950 ( -5.627 -7.382 -1.206) 9.360 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 4.880 4.048 -0.880) 6.401 0.717 ( -2.333 2.988 1.735) 4.169 0.782 ( 5.820 5.282 0.489) 7.875 0.818 ( 1.652 2.112 -0.172) 2.687 0.865 ( 0.841 3.158 0.162) 3.272 0.951 ( 0.529 1.409 -1.416) 2.067 1.069 ( -3.294 3.733 0.273) 4.986 1.111 ( 3.384 0.783 -1.336) 3.722 1.163 ( -0.605 -3.380 2.844) 4.459 1.315 ( 0.202 1.232 -2.578) 2.864 1.328 ( 4.262 1.156 0.535) 4.448 1.391 ( 1.316 -0.391 0.589) 1.494 1.426 ( -1.815 0.347 -0.260) 1.866 1.505 ( 4.634 0.623 3.166) 5.647 1.602 ( -0.543 -3.775 -0.041) 3.814 1.661 ( 1.252 -1.063 -1.916) 2.524 1.670 ( -5.068 -0.469 2.032) 5.480 1.755 ( -0.477 1.720 0.668) 1.906 1.848 ( -0.766 2.017 -2.444) 3.260 1.900 ( -5.712 -0.342 -2.579) 6.277 1.950 ( 0.568 -2.327 2.673) 3.589 2.097 ( 2.327 2.575 -3.414) 4.868 2.123 ( 0.590 -1.538 0.977) 1.915 2.159 ( -0.483 -1.394 -2.559) 2.954 2.248 ( 4.722 -0.187 0.990) 4.828 2.279 ( 3.207 0.605 -2.622) 4.187 2.324 ( 4.515 0.393 1.639) 4.820 2.388 ( -0.571 -0.630 0.578) 1.028 2.440 ( 3.020 2.116 1.952) 4.172 2.553 ( 3.993 -1.389 3.583) 5.542 2.576 ( 1.933 -1.152 -2.057) 3.048 2.691 ( 6.441 -1.485 -0.246) 6.615 2.717 ( -0.275 3.555 0.971) 3.696 2.829 ( -0.533 3.450 1.052) 3.646 2.891 ( 3.385 3.264 -0.263) 4.710 2.927 ( 2.551 1.832 -0.932) 3.276 2.967 ( 1.827 1.599 2.048) 3.176 3.043 ( -0.123 0.374 -0.609) 0.725 3.054 ( 3.138 -0.485 -0.762) 3.265 3.091 ( -0.855 1.453 -1.136) 2.032 3.175 ( -1.478 -3.136 0.382) 3.488 3.227 ( 3.783 1.131 -0.554) 3.987 3.374 ( -1.013 1.229 -1.646) 2.290 3.397 ( 0.383 0.025 1.091) 1.157 3.504 ( 0.250 -2.243 2.645) 3.477 3.545 ( -3.040 -1.244 -0.936) 3.416 3.563 ( -3.291 -1.029 -0.325) 3.463 3.643 ( 5.878 -2.488 -0.788) 6.431 3.737 ( 0.008 -0.718 -0.593) 0.932 3.790 ( 1.046 -0.469 -0.291) 1.182 3.844 ( -2.443 2.120 0.981) 3.380 4.041 ( -3.651 -1.317 0.060) 3.882 4.106 ( 2.881 1.202 -1.390) 3.417 4.125 ( -1.279 0.617 -0.460) 1.493 4.279 ( -4.496 0.435 0.998) 4.626 4.339 ( -4.288 -0.070 -1.332) 4.491 4.411 ( -1.424 2.280 -0.560) 2.746 4.434 ( -0.328 -2.891 0.890) 3.043 4.506 ( -4.867 2.540 0.952) 5.571 4.563 ( 3.086 -3.916 1.080) 5.102 4.614 ( 2.455 -1.717 0.764) 3.092 4.911 ( -5.825 -7.803 -2.525) 10.060 5.344 ( -0.753 -0.521 0.291) 0.961 5.541 ( -1.762 1.012 2.659) 3.346 5.608 ( -0.379 0.657 -0.422) 0.868 5.817 ( -6.232 -4.842 -1.471) 8.028 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.125 1.029 1.137) 1.538 0.704 ( 0.136 3.891 0.180) 3.898 0.827 ( -0.430 1.367 -1.712) 2.232 0.857 ( 1.072 4.700 -0.880) 4.901 0.910 ( 0.571 3.070 0.541) 3.170 0.962 ( 3.583 2.319 -0.231) 4.274 1.036 ( 1.121 0.640 0.408) 1.354 1.099 ( -3.575 4.231 0.350) 5.550 1.236 ( 5.698 -1.701 3.473) 6.887 1.298 ( -0.837 -2.418 -1.641) 3.040 1.336 ( 0.675 1.382 -1.910) 2.452 1.389 ( -3.801 -1.936 -1.122) 4.410 1.437 ( -0.433 -2.440 1.016) 2.678 1.541 ( -1.924 -1.919 -1.692) 3.201 1.593 ( -4.264 -1.068 2.207) 4.919 1.637 ( 5.847 0.077 4.271) 7.241 1.705 ( 2.366 -0.707 2.466) 3.490 1.764 ( 0.373 0.541 -2.702) 2.781 1.772 ( -2.995 -0.188 -4.268) 5.218 1.827 ( -1.355 -3.922 0.057) 4.150 2.000 ( 3.476 1.841 2.331) 4.572 2.095 ( 0.007 2.154 -4.023) 4.563 2.117 ( -0.929 -0.629 1.937) 2.238 2.201 ( 1.208 -0.869 0.107) 1.492 2.234 ( -3.036 -1.675 -2.291) 4.156 2.347 ( 4.356 -1.948 0.347) 4.784 2.388 ( 0.342 0.701 -0.040) 0.781 2.431 ( 4.409 7.317 -0.213) 8.545 2.491 ( 0.002 2.911 0.924) 3.054 2.602 ( 2.528 0.232 -0.440) 2.577 2.653 ( 0.744 1.726 1.674) 2.517 2.682 ( -1.409 2.681 0.523) 3.074 2.774 ( 1.446 1.039 0.197) 1.791 2.878 ( 0.624 1.154 -1.913) 2.320 2.891 ( 2.676 -0.109 3.686) 4.556 2.988 ( -0.896 2.653 0.276) 2.813 3.012 ( 0.978 1.528 -2.358) 2.975 3.033 ( 1.657 -0.617 -1.161) 2.115 3.057 ( 0.360 -0.410 1.145) 1.268 3.113 ( 1.407 -0.243 -0.446) 1.496 3.160 ( -0.777 -3.753 1.006) 3.962 3.290 ( 2.661 2.344 -1.538) 3.865 3.350 ( -0.767 2.469 0.016) 2.585 3.395 ( -0.475 -0.289 0.339) 0.651 3.476 ( -1.902 -1.805 -0.141) 2.626 3.497 ( -2.717 -0.857 -0.312) 2.866 3.566 ( 2.616 -1.172 1.323) 3.157 3.692 ( -1.672 2.643 0.008) 3.128 3.747 ( 1.537 -1.297 -1.247) 2.366 3.802 ( 1.660 -2.087 0.565) 2.726 3.858 ( 3.007 -1.279 0.637) 3.329 3.953 ( -4.791 -2.534 -1.017) 5.514 4.110 ( 0.896 1.366 -0.866) 1.848 4.142 ( -0.621 2.035 1.066) 2.380 4.198 ( -3.479 -0.429 1.251) 3.722 4.245 ( -2.629 -0.210 -1.992) 3.305 4.391 ( -0.193 0.093 0.203) 0.295 4.408 ( -1.658 -1.679 -0.241) 2.372 4.450 ( -1.052 1.671 0.128) 1.978 4.636 ( 2.150 -6.118 0.472) 6.502 4.670 ( 2.897 -3.012 2.845) 5.056 4.779 ( -5.381 -6.128 -2.848) 8.638 5.335 ( -0.182 1.638 -0.187) 1.658 5.524 ( -1.166 -0.462 1.458) 1.923 5.618 ( 1.237 0.059 0.189) 1.252 5.708 ( -3.434 -3.007 -1.101) 4.695 ======================= Grid point 21 (13/44) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 4.876 0.000) 4.876 0.711 ( 0.000 9.964 0.000) 9.964 0.852 ( 0.000 1.060 0.000) 1.060 0.868 ( 0.000 -3.228 0.000) 3.228 0.889 ( 0.000 -1.097 0.000) 1.097 0.925 ( 0.000 -0.529 0.000) 0.529 1.003 ( 0.000 -4.304 0.000) 4.304 1.081 ( 0.000 1.823 0.000) 1.823 1.203 ( 0.000 2.756 0.000) 2.756 1.282 ( 0.000 6.036 0.000) 6.036 1.366 ( 0.000 -0.928 0.000) 0.928 1.366 ( 0.000 -2.353 0.000) 2.353 1.412 ( 0.000 0.387 0.000) 0.387 1.485 ( 0.000 1.020 0.000) 1.020 1.568 ( 0.000 -0.316 0.000) 0.316 1.696 ( 0.000 2.614 0.000) 2.614 1.790 ( 0.000 -0.547 0.000) 0.547 1.816 ( 0.000 2.459 0.000) 2.459 1.923 ( 0.000 -0.377 0.000) 0.377 1.928 ( 0.000 1.808 0.000) 1.808 1.972 ( 0.000 2.630 0.000) 2.630 1.982 ( 0.000 -3.825 0.000) 3.825 2.069 ( 0.000 -0.959 0.000) 0.959 2.141 ( 0.000 1.048 0.000) 1.048 2.146 ( 0.000 -0.454 0.000) 0.454 2.184 ( 0.000 -3.178 0.000) 3.178 2.207 ( 0.000 -5.865 0.000) 5.865 2.365 ( 0.000 -1.180 0.000) 1.180 2.381 ( 0.000 -1.524 0.000) 1.524 2.468 ( 0.000 1.192 0.000) 1.192 2.539 ( 0.000 -0.231 0.000) 0.231 2.589 ( 0.000 0.939 0.000) 0.939 2.606 ( 0.000 0.303 0.000) 0.303 2.795 ( 0.000 0.583 0.000) 0.583 2.867 ( 0.000 0.082 0.000) 0.082 2.870 ( 0.000 1.792 0.000) 1.792 2.931 ( 0.000 2.425 0.000) 2.425 3.021 ( 0.000 0.712 0.000) 0.712 3.098 ( 0.000 0.049 0.000) 0.049 3.155 ( 0.000 -1.562 0.000) 1.562 3.191 ( 0.000 1.407 0.000) 1.407 3.199 ( 0.000 0.992 0.000) 0.992 3.349 ( 0.000 0.274 0.000) 0.274 3.388 ( 0.000 -0.725 0.000) 0.725 3.454 ( 0.000 0.560 0.000) 0.560 3.585 ( 0.000 -0.692 0.000) 0.692 3.615 ( 0.000 -0.013 0.000) 0.013 3.653 ( 0.000 0.530 0.000) 0.530 3.698 ( 0.000 -1.853 0.000) 1.853 3.701 ( 0.000 -0.018 0.000) 0.018 3.916 ( 0.000 1.931 0.000) 1.931 4.049 ( 0.000 -3.707 0.000) 3.707 4.145 ( 0.000 1.257 0.000) 1.257 4.157 ( 0.000 0.961 0.000) 0.961 4.288 ( 0.000 -0.422 0.000) 0.422 4.318 ( 0.000 -0.630 0.000) 0.630 4.513 ( 0.000 1.216 0.000) 1.216 4.519 ( 0.000 3.288 0.000) 3.288 4.548 ( 0.000 -0.256 0.000) 0.256 4.572 ( 0.000 0.750 0.000) 0.750 4.644 ( 0.000 1.026 0.000) 1.026 4.887 ( 0.000 -7.253 0.000) 7.253 5.298 ( 0.000 -1.708 0.000) 1.708 5.598 ( 0.000 0.968 0.000) 0.968 5.711 ( 0.000 3.664 0.000) 3.664 5.857 ( 0.000 -5.869 0.000) 5.869 ======================= Grid point 22 (14/44) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 7.040 4.363 1.198) 8.369 0.712 ( -1.060 3.791 0.588) 3.980 0.784 ( -1.263 -0.604 -1.574) 2.106 0.854 ( -0.191 2.496 3.887) 4.624 0.910 ( 2.607 2.331 -0.733) 3.573 0.977 ( 5.757 -3.648 -6.078) 9.132 1.062 ( -1.458 -1.899 1.050) 2.614 1.102 ( 5.207 -0.287 -1.584) 5.450 1.156 ( -3.453 6.033 1.566) 7.125 1.319 ( -0.554 0.627 1.866) 2.045 1.354 ( -0.685 0.396 -0.491) 0.931 1.391 ( 0.623 -0.737 4.465) 4.569 1.420 ( 2.307 0.739 2.463) 3.455 1.498 ( -2.113 1.524 -2.116) 3.356 1.557 ( 1.347 0.269 -2.282) 2.664 1.593 ( -1.389 -2.719 -4.733) 5.633 1.779 ( -7.988 0.584 -2.526) 8.399 1.838 ( 0.137 1.877 2.688) 3.281 1.854 ( 0.853 0.474 2.565) 2.744 1.919 ( -1.681 0.641 -0.551) 1.881 2.021 ( 1.861 0.828 2.452) 3.187 2.062 ( 5.245 -0.870 3.013) 6.111 2.096 ( -1.217 -0.398 -2.408) 2.727 2.125 ( 1.445 0.681 -2.475) 2.946 2.167 ( -1.971 -3.368 -1.017) 4.032 2.193 ( 3.361 -3.058 -3.370) 5.657 2.240 ( 6.641 -0.166 1.544) 6.820 2.357 ( 1.894 0.229 2.752) 3.349 2.399 ( -1.787 1.042 -0.180) 2.076 2.476 ( 2.317 -0.943 1.067) 2.720 2.509 ( 0.678 -2.590 1.049) 2.875 2.571 ( 1.578 0.776 -2.828) 3.330 2.711 ( 4.822 0.670 0.718) 4.921 2.831 ( 2.853 0.180 -0.341) 2.878 2.883 ( 2.851 2.287 -0.590) 3.702 2.937 ( 3.794 0.277 -1.003) 3.934 2.950 ( 2.376 1.457 1.670) 3.249 3.026 ( -0.152 1.673 0.281) 1.703 3.082 ( -1.949 0.810 1.502) 2.591 3.125 ( -2.593 -2.378 0.191) 3.523 3.178 ( -1.023 1.150 -0.842) 1.754 3.203 ( 0.943 0.638 -0.879) 1.438 3.362 ( 1.002 0.177 0.944) 1.389 3.386 ( 0.194 -0.834 -0.737) 1.130 3.490 ( 3.578 -0.182 -0.109) 3.584 3.533 ( -4.211 0.260 0.537) 4.253 3.586 ( -1.022 -0.443 -0.005) 1.114 3.629 ( -3.975 -0.253 -0.538) 4.020 3.716 ( 0.713 -0.630 -1.057) 1.422 3.732 ( 3.008 -0.908 1.179) 3.356 3.936 ( 0.020 3.093 1.321) 3.364 4.012 ( -0.822 -3.650 -0.406) 3.764 4.132 ( -1.103 1.120 -2.763) 3.179 4.157 ( -0.062 0.231 0.024) 0.240 4.320 ( 0.395 -0.226 0.488) 0.667 4.352 ( 3.233 -0.976 2.203) 4.032 4.427 ( -4.582 0.632 -0.394) 4.643 4.473 ( -3.842 0.603 -0.047) 3.889 4.572 ( 0.396 1.242 -1.025) 1.658 4.597 ( -0.944 -0.297 -0.167) 1.003 4.613 ( -1.577 4.008 1.033) 4.429 4.834 ( -4.508 -8.134 -0.860) 9.340 5.307 ( 0.481 -1.353 1.339) 1.963 5.588 ( -1.678 0.890 1.970) 2.737 5.684 ( -1.808 2.952 -1.940) 3.968 5.816 ( -3.455 -4.872 -0.916) 6.042 ======================= Grid point 23 (15/44) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.342 2.101 -0.374) 2.161 0.744 ( -1.067 -1.994 3.401) 4.085 0.847 ( 4.511 4.551 -0.220) 6.411 0.879 ( 1.463 2.485 0.740) 2.977 0.979 ( 2.632 2.464 1.090) 3.766 1.012 ( -1.088 2.542 -1.812) 3.306 1.063 ( 3.644 -1.758 -2.681) 4.854 1.115 ( -0.338 1.296 1.251) 1.833 1.164 ( 1.323 0.812 -1.476) 2.142 1.312 ( -0.947 -3.060 1.712) 3.632 1.326 ( -1.357 2.012 -1.694) 2.960 1.388 ( -0.137 0.518 0.905) 1.051 1.425 ( -4.327 -1.240 -0.993) 4.609 1.535 ( 1.854 -1.192 -1.035) 2.435 1.546 ( 3.819 0.773 4.842) 6.215 1.605 ( 0.239 -2.767 -0.599) 2.841 1.656 ( -0.914 -0.402 -1.950) 2.191 1.779 ( -6.922 0.617 -1.762) 7.169 1.865 ( -3.188 0.599 2.767) 4.264 1.895 ( -4.590 -0.900 -1.224) 4.834 1.955 ( 2.158 1.733 0.336) 2.788 2.094 ( 2.312 -0.691 -0.828) 2.551 2.121 ( 1.792 -1.296 -0.297) 2.231 2.144 ( 0.443 1.450 -2.477) 2.904 2.197 ( 1.670 -2.800 -1.733) 3.692 2.323 ( 2.515 2.133 -1.088) 3.473 2.354 ( 10.584 1.513 3.746) 11.329 2.382 ( -0.565 -0.653 1.111) 1.407 2.463 ( 5.098 1.067 0.312) 5.218 2.537 ( 6.045 -0.869 3.157) 6.875 2.581 ( 3.221 1.622 -1.580) 3.937 2.635 ( 6.030 -3.331 -0.864) 6.943 2.776 ( 2.339 1.790 0.397) 2.972 2.882 ( 1.384 0.966 0.648) 1.807 2.956 ( 4.319 3.040 -0.078) 5.282 2.980 ( -3.566 2.298 -0.321) 4.254 2.987 ( 2.268 0.436 0.092) 2.312 3.029 ( 0.536 -1.485 -0.393) 1.627 3.038 ( 0.651 -1.159 -1.175) 1.774 3.101 ( -0.933 -0.545 1.943) 2.223 3.141 ( -2.395 0.184 0.270) 2.417 3.247 ( 4.251 0.510 -1.097) 4.419 3.375 ( 0.203 -0.130 -1.526) 1.545 3.411 ( 1.379 0.293 2.322) 2.716 3.469 ( -1.716 -0.716 1.747) 2.551 3.520 ( -3.132 -0.880 -2.076) 3.859 3.549 ( -2.693 -0.359 -0.256) 2.728 3.604 ( 5.212 -0.980 -0.765) 5.358 3.719 ( 0.130 -0.566 -0.306) 0.656 3.785 ( 1.933 -0.215 -0.030) 1.945 3.890 ( -3.887 1.974 0.764) 4.426 4.004 ( -3.649 -1.952 0.737) 4.203 4.123 ( 2.694 0.499 -1.195) 2.989 4.147 ( -0.148 0.777 -1.243) 1.474 4.302 ( -3.968 1.865 0.563) 4.421 4.338 ( -4.858 -0.389 -0.510) 4.900 4.359 ( 0.051 -1.616 0.888) 1.845 4.452 ( -2.524 -3.730 1.603) 4.780 4.507 ( -4.551 3.686 -0.905) 5.926 4.555 ( -0.158 0.634 -0.247) 0.699 4.614 ( -0.313 2.206 0.723) 2.342 4.736 ( -4.159 -8.108 -1.054) 9.174 5.335 ( 1.235 -0.282 1.452) 1.927 5.558 ( -3.148 0.395 3.081) 4.423 5.636 ( -0.751 1.858 -2.814) 3.455 5.729 ( -4.175 -3.230 -1.261) 5.427 ======================= Grid point 24 (16/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.088 1.473 0.998) 1.782 0.728 ( -1.275 -0.881 0.315) 1.582 0.907 ( 2.546 3.479 0.299) 4.321 0.934 ( 1.174 2.897 2.055) 3.741 0.983 ( 1.647 1.904 -2.024) 3.230 1.004 ( -0.376 3.875 0.365) 3.910 1.074 ( -2.890 1.840 -1.333) 3.676 1.154 ( 3.915 -3.236 -0.155) 5.082 1.188 ( 1.328 -0.347 0.859) 1.619 1.248 ( -3.789 -0.725 -1.243) 4.053 1.323 ( 0.762 -1.647 0.888) 2.020 1.345 ( -2.734 -1.857 -0.090) 3.306 1.426 ( 3.714 0.241 -1.084) 3.876 1.516 ( -4.154 0.352 -0.252) 4.177 1.587 ( -3.175 -0.111 -0.606) 3.234 1.617 ( 2.707 -0.781 1.750) 3.316 1.686 ( 2.643 -2.590 -1.818) 4.123 1.713 ( 1.892 -1.834 3.397) 4.299 1.773 ( -3.481 0.158 -3.067) 4.642 1.807 ( -4.634 1.095 1.804) 5.092 2.052 ( 5.583 1.797 1.605) 6.081 2.104 ( 0.097 -0.543 0.381) 0.670 2.117 ( -0.254 -0.053 -3.494) 3.504 2.173 ( -2.478 -1.114 -1.943) 3.340 2.215 ( 2.592 0.079 1.592) 3.043 2.322 ( -0.196 -0.393 0.309) 0.537 2.365 ( -0.241 -1.181 -1.171) 1.680 2.545 ( 3.102 2.188 1.046) 3.937 2.585 ( 5.837 0.755 1.840) 6.166 2.602 ( 0.971 3.554 -1.425) 3.950 2.689 ( 5.352 1.164 2.198) 5.902 2.721 ( 3.113 0.918 -0.301) 3.260 2.836 ( 0.948 2.994 0.288) 3.153 2.876 ( -4.169 0.234 -0.485) 4.203 2.894 ( 1.098 -1.303 0.370) 1.744 2.989 ( -1.506 -0.813 -0.845) 1.909 3.030 ( 1.897 0.574 -1.686) 2.602 3.043 ( 2.629 1.375 -0.177) 2.972 3.071 ( -0.270 -0.041 0.202) 0.340 3.096 ( -2.791 -1.651 1.824) 3.721 3.104 ( 1.570 -0.516 0.100) 1.656 3.321 ( 3.100 0.662 -1.162) 3.376 3.375 ( 0.823 0.159 -0.810) 1.166 3.392 ( -2.077 0.080 0.574) 2.157 3.446 ( -2.770 -0.827 -0.328) 2.910 3.494 ( -1.756 0.185 0.827) 1.950 3.554 ( 4.668 0.040 2.262) 5.187 3.690 ( 3.147 -2.557 -3.267) 5.207 3.735 ( 1.783 0.993 1.630) 2.612 3.782 ( -1.920 0.951 -0.659) 2.242 3.838 ( -1.861 -1.748 0.676) 2.641 3.909 ( -3.606 -1.052 -1.245) 3.958 4.140 ( 1.002 1.284 -1.102) 1.966 4.171 ( 1.261 0.021 1.266) 1.787 4.210 ( -4.786 1.699 1.526) 5.303 4.243 ( -3.383 -0.176 -1.811) 3.841 4.367 ( -0.784 -0.720 0.290) 1.103 4.384 ( -3.035 -1.309 -0.486) 3.340 4.455 ( 1.121 -1.043 1.818) 2.377 4.572 ( -0.497 0.498 -1.385) 1.553 4.617 ( 0.563 -1.726 2.036) 2.728 4.662 ( -2.128 -4.241 -1.607) 5.010 5.366 ( 0.915 1.029 0.582) 1.495 5.520 ( -1.696 -0.083 1.181) 2.068 5.623 ( 0.458 0.612 -0.567) 0.951 5.653 ( -2.327 -2.023 -1.013) 3.245 ======================= Grid point 49 (17/44) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( -2.073 0.000 10.151) 10.360 0.324 ( 2.443 0.000 14.637) 14.840 0.439 ( 0.672 0.000 -9.049) 9.074 0.547 ( -0.332 0.000 23.870) 23.873 0.638 ( -1.914 0.000 -13.225) 13.363 0.944 ( 1.920 0.000 4.312) 4.721 1.009 ( -1.678 0.000 2.441) 2.963 1.015 ( 1.035 0.000 -18.057) 18.086 1.136 ( 2.367 0.000 -1.624) 2.871 1.214 ( -1.114 0.000 -4.298) 4.440 1.365 ( 3.234 0.000 2.847) 4.309 1.366 ( 2.275 0.000 3.794) 4.424 1.456 ( -6.435 0.000 5.944) 8.760 1.584 ( 1.629 0.000 -2.129) 2.680 1.674 ( -0.588 0.000 -2.746) 2.809 1.700 ( 3.197 0.000 -2.915) 4.327 1.740 ( 0.536 0.000 -0.040) 0.537 1.742 ( -3.999 0.000 -0.156) 4.002 1.869 ( -0.542 0.000 0.344) 0.643 1.881 ( 0.906 0.000 -0.878) 1.262 1.998 ( 0.340 0.000 1.747) 1.779 2.025 ( -2.464 0.000 -0.350) 2.488 2.033 ( -1.615 0.000 5.516) 5.747 2.143 ( 3.685 0.000 -4.378) 5.722 2.247 ( 2.186 0.000 0.279) 2.204 2.255 ( -2.665 0.000 -0.722) 2.761 2.346 ( -0.169 0.000 1.017) 1.031 2.348 ( 5.740 0.000 0.604) 5.771 2.457 ( -1.235 0.000 0.147) 1.243 2.462 ( 0.280 0.000 -0.153) 0.319 2.504 ( -0.224 0.000 0.677) 0.713 2.538 ( -2.898 0.000 -2.215) 3.647 2.673 ( 1.111 0.000 2.126) 2.399 2.729 ( -0.057 0.000 -2.459) 2.460 2.775 ( 0.733 0.000 3.732) 3.803 2.816 ( 5.106 0.000 2.672) 5.763 2.835 ( -1.236 0.000 0.781) 1.462 2.859 ( 0.622 0.000 -3.388) 3.445 2.965 ( 1.149 0.000 1.129) 1.611 3.033 ( 0.810 0.000 -4.288) 4.364 3.175 ( -2.374 0.000 2.106) 3.174 3.220 ( 1.911 0.000 -1.699) 2.557 3.374 ( -1.172 0.000 1.955) 2.280 3.407 ( -0.845 0.000 -1.224) 1.488 3.438 ( 1.213 0.000 0.211) 1.231 3.454 ( 0.603 0.000 -0.721) 0.940 3.718 ( -0.265 0.000 0.358) 0.445 3.730 ( -0.012 0.000 -0.562) 0.562 3.740 ( -0.835 0.000 4.939) 5.009 3.763 ( -0.006 0.000 0.501) 0.501 3.794 ( 2.597 0.000 1.068) 2.808 3.933 ( -8.284 0.000 -9.008) 12.238 4.301 ( 1.396 0.000 0.120) 1.401 4.304 ( -1.807 0.000 -0.240) 1.823 4.327 ( -9.694 0.000 5.957) 11.379 4.356 ( 0.461 0.000 -0.368) 0.589 4.364 ( 2.199 0.000 1.549) 2.690 4.409 ( 5.098 0.000 1.554) 5.329 4.432 ( -2.132 0.000 -0.727) 2.253 4.475 ( 1.435 0.000 -4.253) 4.489 4.616 ( 7.180 0.000 0.177) 7.182 4.622 ( -2.814 0.000 -0.270) 2.827 5.537 ( 0.574 0.000 1.059) 1.205 5.563 ( -0.563 0.000 -1.106) 1.241 6.226 ( 4.319 0.000 0.514) 4.349 6.238 ( -13.087 0.000 -0.481) 13.096 ======================= Grid point 50 (18/44) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 6.531 0.000 8.237) 10.512 0.430 ( 3.294 0.000 -0.576) 3.344 0.512 ( 6.572 0.000 5.205) 8.383 0.579 ( 5.447 0.000 -11.721) 12.925 0.880 ( 14.693 0.000 14.035) 20.319 0.961 ( 3.966 0.000 -9.822) 10.592 0.968 ( -1.394 0.000 -1.239) 1.865 1.045 ( 3.566 0.000 2.335) 4.263 1.141 ( -0.130 0.000 -6.258) 6.259 1.173 ( 1.592 0.000 3.281) 3.647 1.332 ( -4.668 0.000 -0.072) 4.668 1.369 ( -3.178 0.000 -3.119) 4.453 1.432 ( -0.532 0.000 1.946) 2.018 1.551 ( -4.088 0.000 -0.285) 4.097 1.633 ( 1.389 0.000 2.410) 2.782 1.694 ( -0.471 0.000 -1.564) 1.633 1.731 ( -0.388 0.000 -2.597) 2.626 1.817 ( 4.543 0.000 0.042) 4.544 1.827 ( -3.716 0.000 1.559) 4.029 1.910 ( 1.695 0.000 0.257) 1.714 1.937 ( -5.048 0.000 2.607) 5.681 1.984 ( -0.495 0.000 0.935) 1.058 2.134 ( 4.659 0.000 1.843) 5.010 2.182 ( 2.287 0.000 -3.830) 4.461 2.225 ( -3.390 0.000 0.390) 3.412 2.259 ( 0.585 0.000 0.472) 0.751 2.261 ( -0.156 0.000 -1.283) 1.293 2.425 ( 2.874 0.000 -3.502) 4.530 2.449 ( -2.821 0.000 -0.477) 2.861 2.510 ( 3.582 0.000 -0.286) 3.594 2.571 ( 3.582 0.000 1.797) 4.007 2.598 ( 6.665 0.000 2.407) 7.086 2.701 ( 2.440 0.000 -0.510) 2.492 2.704 ( 2.621 0.000 -0.383) 2.649 2.787 ( -0.331 0.000 2.425) 2.447 2.788 ( -1.874 0.000 -3.682) 4.131 2.861 ( 2.325 0.000 0.524) 2.384 2.944 ( 3.379 0.000 -3.275) 4.706 2.963 ( -0.098 0.000 2.702) 2.704 3.035 ( 2.699 0.000 -4.417) 5.177 3.156 ( -2.219 0.000 2.534) 3.368 3.267 ( 2.533 0.000 -2.234) 3.378 3.359 ( -1.919 0.000 2.804) 3.398 3.416 ( 0.283 0.000 -2.325) 2.342 3.513 ( 4.167 0.000 1.474) 4.420 3.592 ( 8.358 0.000 -6.523) 10.602 3.704 ( -0.565 0.000 -0.331) 0.654 3.705 ( -2.249 0.000 -0.417) 2.287 3.727 ( -1.801 0.000 2.024) 2.709 3.760 ( 0.846 0.000 -0.607) 1.042 3.824 ( 0.984 0.000 -3.601) 3.733 3.917 ( 4.931 0.000 7.506) 8.980 4.213 ( -5.294 0.000 1.581) 5.526 4.255 ( -5.465 0.000 -0.511) 5.489 4.274 ( -3.146 0.000 2.705) 4.149 4.324 ( -1.234 0.000 0.184) 1.248 4.370 ( -1.067 0.000 1.782) 2.077 4.389 ( -1.333 0.000 -0.917) 1.618 4.546 ( 0.747 0.000 -2.084) 2.214 4.556 ( 6.790 0.000 1.045) 6.870 4.600 ( 5.943 0.000 -0.937) 6.016 4.770 ( 9.300 0.000 -7.069) 11.682 5.527 ( -2.690 0.000 -0.996) 2.868 5.549 ( -0.045 0.000 1.247) 1.247 5.913 ( -17.947 0.000 11.361) 21.241 6.187 ( -8.971 0.000 0.667) 8.995 ======================= Grid point 51 (19/44) ======================= q-point: ( 0.29 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 4.670 0.000 -1.734) 4.982 0.537 ( 7.790 0.000 5.560) 9.571 0.659 ( 6.977 0.000 -4.771) 8.453 0.678 ( 7.130 0.000 3.788) 8.073 0.891 ( -1.970 0.000 -1.421) 2.429 0.920 ( -6.508 0.000 -1.969) 6.799 1.070 ( 1.560 0.000 5.933) 6.134 1.140 ( -0.144 0.000 0.137) 0.199 1.228 ( 4.649 0.000 -5.879) 7.495 1.256 ( -2.329 0.000 -1.276) 2.656 1.314 ( 6.026 0.000 0.754) 6.073 1.359 ( 12.339 0.000 6.140) 13.782 1.410 ( 0.962 0.000 -6.299) 6.372 1.527 ( 0.867 0.000 3.634) 3.736 1.625 ( -5.981 0.000 -4.414) 7.433 1.656 ( -3.324 0.000 -1.445) 3.625 1.677 ( 0.608 0.000 0.765) 0.977 1.805 ( -1.338 0.000 5.174) 5.344 1.831 ( -2.195 0.000 -0.510) 2.253 1.848 ( -3.470 0.000 -1.754) 3.888 1.992 ( 4.348 0.000 2.017) 4.793 1.996 ( -0.060 0.000 2.501) 2.501 2.091 ( 0.129 0.000 -3.639) 3.642 2.182 ( 0.064 0.000 -2.539) 2.540 2.279 ( 1.139 0.000 3.589) 3.766 2.293 ( 1.591 0.000 -1.355) 2.090 2.329 ( 4.090 0.000 2.195) 4.642 2.416 ( -0.577 0.000 -2.343) 2.413 2.421 ( -0.932 0.000 2.772) 2.925 2.513 ( -1.262 0.000 -3.927) 4.125 2.641 ( 3.949 0.000 -0.845) 4.039 2.660 ( 0.863 0.000 -0.905) 1.250 2.782 ( 2.573 0.000 -0.255) 2.585 2.794 ( -0.099 0.000 1.748) 1.751 2.822 ( 6.867 0.000 0.249) 6.871 2.826 ( 6.923 0.000 0.880) 6.979 2.915 ( 2.573 0.000 0.187) 2.580 2.946 ( 1.958 0.000 -1.022) 2.209 3.025 ( 2.327 0.000 0.395) 2.361 3.073 ( 3.815 0.000 -3.656) 5.283 3.131 ( -1.764 0.000 3.038) 3.513 3.279 ( 0.917 0.000 -2.957) 3.096 3.338 ( -2.185 0.000 3.079) 3.775 3.397 ( -0.892 0.000 -1.557) 1.794 3.562 ( -0.815 0.000 0.788) 1.133 3.598 ( -1.495 0.000 -0.665) 1.636 3.649 ( -2.424 0.000 -0.330) 2.446 3.660 ( -3.290 0.000 -0.488) 3.326 3.720 ( -0.117 0.000 2.060) 2.063 3.778 ( 1.309 0.000 -3.162) 3.422 3.909 ( 7.035 0.000 -2.596) 7.499 4.023 ( 1.554 0.000 3.999) 4.291 4.125 ( -4.207 0.000 0.721) 4.269 4.151 ( -4.170 0.000 -0.793) 4.245 4.228 ( -2.262 0.000 0.719) 2.373 4.295 ( -2.278 0.000 1.232) 2.589 4.355 ( -1.394 0.000 1.163) 1.816 4.372 ( -0.404 0.000 0.848) 0.939 4.497 ( -2.243 0.000 -0.846) 2.397 4.677 ( 4.685 0.000 0.864) 4.764 4.759 ( 6.517 0.000 2.241) 6.892 4.856 ( 4.683 0.000 -8.165) 9.413 5.439 ( -6.090 0.000 2.238) 6.488 5.554 ( -0.001 0.000 0.330) 0.330 5.726 ( -8.295 0.000 8.153) 11.631 5.947 ( -11.616 0.000 -4.347) 12.403 ======================= Grid point 52 (20/44) ======================= q-point: ( 0.43 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 4.310 0.000 0.867) 4.397 0.706 ( 2.195 0.000 3.184) 3.867 0.749 ( 1.714 0.000 5.962) 6.204 0.790 ( -1.226 0.000 -1.549) 1.975 0.845 ( 6.255 0.000 0.235) 6.259 0.875 ( 2.322 0.000 0.256) 2.336 1.050 ( -6.017 0.000 -0.649) 6.052 1.081 ( -2.133 0.000 -0.271) 2.151 1.229 ( -1.696 0.000 -0.167) 1.704 1.250 ( 0.458 0.000 -1.719) 1.779 1.376 ( -0.416 0.000 -4.020) 4.042 1.428 ( -6.782 0.000 -4.922) 8.379 1.499 ( 8.087 0.000 -0.662) 8.114 1.539 ( 3.664 0.000 -2.491) 4.431 1.575 ( -1.398 0.000 0.619) 1.529 1.612 ( 2.930 0.000 3.888) 4.868 1.769 ( 3.201 0.000 2.060) 3.806 1.771 ( -0.423 0.000 -0.072) 0.429 1.808 ( -0.691 0.000 3.493) 3.561 1.849 ( 3.445 0.000 -4.715) 5.840 1.967 ( -6.391 0.000 4.349) 7.730 2.044 ( 1.353 0.000 -3.008) 3.298 2.134 ( 2.740 0.000 3.319) 4.304 2.162 ( 1.305 0.000 -0.767) 1.513 2.259 ( -1.621 0.000 -1.874) 2.477 2.261 ( -4.070 0.000 0.822) 4.152 2.393 ( 1.254 0.000 1.258) 1.776 2.424 ( -2.357 0.000 4.389) 4.982 2.437 ( 2.464 0.000 -1.378) 2.823 2.481 ( 1.220 0.000 -3.862) 4.050 2.675 ( 1.540 0.000 -1.475) 2.133 2.693 ( 1.348 0.000 -1.759) 2.216 2.806 ( 0.415 0.000 0.169) 0.448 2.810 ( 0.497 0.000 -0.465) 0.680 2.919 ( 2.967 0.000 0.761) 3.063 2.931 ( 2.536 0.000 1.668) 3.035 2.942 ( -0.108 0.000 0.907) 0.913 3.011 ( 2.467 0.000 -2.796) 3.729 3.047 ( -0.480 0.000 2.521) 2.566 3.124 ( 3.249 0.000 -3.684) 4.913 3.154 ( 2.156 0.000 4.401) 4.901 3.278 ( 1.140 0.000 -2.537) 2.782 3.315 ( -2.516 0.000 2.830) 3.787 3.361 ( -1.140 0.000 -1.654) 2.009 3.523 ( -1.330 0.000 0.124) 1.336 3.577 ( -1.580 0.000 0.171) 1.589 3.590 ( -1.689 0.000 -0.607) 1.795 3.614 ( -1.165 0.000 -0.198) 1.182 3.738 ( -0.027 0.000 1.739) 1.739 3.782 ( 0.987 0.000 -2.282) 2.487 3.990 ( 1.442 0.000 0.752) 1.626 4.049 ( 0.487 0.000 -1.401) 1.483 4.069 ( -1.589 0.000 0.205) 1.602 4.087 ( -1.710 0.000 -0.650) 1.829 4.226 ( 2.738 0.000 -1.411) 3.080 4.246 ( -3.908 0.000 2.153) 4.461 4.338 ( -0.668 0.000 0.779) 1.026 4.355 ( -1.472 0.000 -0.018) 1.472 4.510 ( 2.817 0.000 4.322) 5.159 4.722 ( -0.891 0.000 -2.753) 2.893 4.846 ( 0.855 0.000 1.487) 1.716 4.868 ( 2.491 0.000 -3.996) 4.708 5.370 ( -2.555 0.000 5.475) 6.042 5.543 ( -0.848 0.000 -3.172) 3.283 5.665 ( -2.942 0.000 4.104) 5.050 5.753 ( -3.799 0.000 -3.832) 5.396 ======================= Grid point 53 (21/44) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -6.542 0.000 -1.046) 6.625 0.695 ( 4.567 0.000 3.828) 5.959 0.789 ( -1.509 0.000 4.824) 5.055 0.800 ( -7.052 0.000 -0.922) 7.112 0.885 ( 4.023 0.000 0.058) 4.023 0.887 ( -6.506 0.000 -4.476) 7.897 1.016 ( -3.241 0.000 1.964) 3.790 1.068 ( 9.421 0.000 0.201) 9.423 1.178 ( -1.244 0.000 1.929) 2.296 1.251 ( 1.300 0.000 -2.013) 2.396 1.350 ( 0.172 0.000 -2.181) 2.188 1.386 ( 5.341 0.000 -2.033) 5.715 1.504 ( -2.865 0.000 0.742) 2.959 1.520 ( -9.980 0.000 -1.438) 10.083 1.621 ( -3.168 0.000 -3.233) 4.527 1.652 ( 1.730 0.000 1.027) 2.012 1.708 ( 0.541 0.000 3.261) 3.306 1.782 ( -1.287 0.000 0.335) 1.329 1.798 ( -1.892 0.000 2.023) 2.770 1.891 ( 3.776 0.000 -4.252) 5.686 1.962 ( 1.193 0.000 3.617) 3.809 2.067 ( 3.948 0.000 -2.688) 4.776 2.152 ( -3.906 0.000 0.473) 3.934 2.211 ( 1.063 0.000 1.199) 1.603 2.215 ( -1.155 0.000 -1.554) 1.937 2.251 ( 4.180 0.000 -0.060) 4.180 2.370 ( -5.234 0.000 5.012) 7.247 2.412 ( -0.388 0.000 1.115) 1.181 2.425 ( -0.945 0.000 -1.521) 1.791 2.519 ( 2.970 0.000 -3.307) 4.444 2.662 ( -2.752 0.000 -0.958) 2.914 2.678 ( -1.212 0.000 -0.500) 1.311 2.797 ( -1.272 0.000 0.479) 1.359 2.808 ( -0.236 0.000 -0.179) 0.297 2.925 ( -1.870 0.000 -0.044) 1.871 2.955 ( -2.009 0.000 2.151) 2.943 2.956 ( -3.587 0.000 0.174) 3.591 2.967 ( -0.224 0.000 -1.148) 1.169 3.051 ( -1.309 0.000 2.217) 2.575 3.129 ( -0.030 0.000 -4.265) 4.265 3.209 ( -0.979 0.000 3.679) 3.807 3.247 ( -1.970 0.000 -2.947) 3.545 3.314 ( 1.328 0.000 2.001) 2.402 3.364 ( 2.207 0.000 -1.510) 2.674 3.544 ( 1.385 0.000 -1.631) 2.140 3.557 ( 3.304 0.000 1.349) 3.569 3.598 ( -0.083 0.000 -0.705) 0.710 3.603 ( 1.100 0.000 0.659) 1.282 3.731 ( -1.841 0.000 1.939) 2.674 3.780 ( 0.197 0.000 -2.027) 2.036 4.007 ( 0.467 0.000 1.964) 2.019 4.011 ( -4.071 0.000 -1.273) 4.266 4.071 ( 1.562 0.000 0.517) 1.646 4.079 ( 1.729 0.000 -0.787) 1.900 4.206 ( -0.000 0.000 0.439) 0.439 4.277 ( 1.877 0.000 -0.334) 1.906 4.348 ( 0.793 0.000 -0.013) 0.793 4.357 ( 2.010 0.000 0.563) 2.087 4.618 ( 3.113 0.000 6.181) 6.921 4.627 ( -3.760 0.000 -5.668) 6.801 4.821 ( -3.674 0.000 0.375) 3.693 4.909 ( 3.162 0.000 -3.965) 5.071 5.418 ( 2.472 0.000 7.663) 8.052 5.490 ( -0.388 0.000 -4.832) 4.847 5.655 ( -0.772 0.000 4.139) 4.210 5.752 ( 5.061 0.000 -3.338) 6.062 ======================= Grid point 54 (22/44) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -9.086 0.000 1.927) 9.288 0.570 ( -12.863 0.000 0.727) 12.884 0.710 ( -6.917 0.000 -3.879) 7.930 0.790 ( 1.825 0.000 -5.095) 5.412 0.834 ( 3.228 0.000 2.633) 4.165 0.880 ( -1.024 0.000 -0.968) 1.409 1.060 ( 2.148 0.000 7.173) 7.488 1.092 ( -17.405 0.000 3.039) 17.668 1.198 ( -0.764 0.000 -2.203) 2.332 1.261 ( 0.486 0.000 -1.197) 1.292 1.298 ( 6.822 0.000 0.673) 6.855 1.360 ( -0.799 0.000 -1.062) 1.330 1.397 ( -4.923 0.000 1.817) 5.248 1.561 ( 5.151 0.000 -0.420) 5.168 1.621 ( -1.124 0.000 -4.078) 4.230 1.643 ( 2.317 0.000 -0.788) 2.447 1.723 ( -1.826 0.000 -0.912) 2.040 1.728 ( 1.053 0.000 4.164) 4.295 1.846 ( 4.533 0.000 1.919) 4.923 1.909 ( 0.680 0.000 -3.885) 3.944 1.985 ( -0.727 0.000 2.094) 2.217 2.075 ( -2.790 0.000 -4.309) 5.133 2.103 ( -2.369 0.000 3.928) 4.587 2.139 ( -3.094 0.000 -5.796) 6.570 2.236 ( -0.888 0.000 3.523) 3.633 2.290 ( -1.037 0.000 1.066) 1.487 2.355 ( -0.329 0.000 3.248) 3.264 2.400 ( -1.349 0.000 -3.168) 3.443 2.426 ( 3.216 0.000 3.335) 4.633 2.510 ( -0.860 0.000 -4.801) 4.878 2.615 ( -1.195 0.000 1.970) 2.304 2.622 ( -3.642 0.000 -0.035) 3.642 2.772 ( -2.116 0.000 0.745) 2.244 2.817 ( 0.802 0.000 -0.111) 0.809 2.832 ( -7.350 0.000 -0.520) 7.369 2.850 ( -5.219 0.000 0.959) 5.306 2.903 ( -3.422 0.000 1.438) 3.712 2.933 ( -3.976 0.000 -2.881) 4.910 3.014 ( -3.110 0.000 1.591) 3.494 3.084 ( -1.026 0.000 -3.758) 3.896 3.201 ( -1.481 0.000 3.906) 4.177 3.221 ( 1.585 0.000 -4.256) 4.542 3.357 ( 1.057 0.000 2.030) 2.288 3.396 ( 2.238 0.000 -1.947) 2.967 3.574 ( -2.119 0.000 1.516) 2.606 3.594 ( 2.743 0.000 -2.268) 3.559 3.634 ( 2.004 0.000 0.942) 2.214 3.649 ( 3.903 0.000 0.208) 3.909 3.704 ( -2.125 0.000 2.708) 3.442 3.765 ( -0.099 0.000 -2.089) 2.092 3.893 ( -6.162 0.000 -0.693) 6.201 4.052 ( 2.843 0.000 1.247) 3.104 4.131 ( 3.727 0.000 1.000) 3.859 4.142 ( 4.722 0.000 -0.761) 4.783 4.245 ( 3.481 0.000 -0.791) 3.569 4.301 ( 0.726 0.000 0.948) 1.194 4.378 ( 2.194 0.000 -0.354) 2.223 4.382 ( -0.463 0.000 0.871) 0.987 4.549 ( -0.408 0.000 -4.375) 4.394 4.676 ( -1.223 0.000 2.535) 2.815 4.727 ( -5.698 0.000 2.458) 6.206 4.894 ( -0.669 0.000 -11.123) 11.143 5.483 ( 1.745 0.000 -2.124) 2.749 5.529 ( 2.889 0.000 3.874) 4.832 5.737 ( 5.340 0.000 13.842) 14.836 5.879 ( 10.543 0.000 -5.497) 11.890 ======================= Grid point 55 (23/44) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( -9.563 0.000 6.007) 11.293 0.356 ( -11.104 0.000 7.490) 13.394 0.544 ( -4.971 0.000 -8.521) 9.865 0.646 ( -20.443 0.000 12.689) 24.061 0.760 ( -0.268 0.000 -11.554) 11.557 0.886 ( 1.055 0.000 3.229) 3.397 0.986 ( 1.070 0.000 7.480) 7.556 1.120 ( -0.673 0.000 -2.093) 2.199 1.166 ( -3.185 0.000 -5.705) 6.534 1.246 ( -0.654 0.000 -1.765) 1.882 1.292 ( 0.926 0.000 1.856) 2.074 1.315 ( -1.166 0.000 -1.276) 1.729 1.503 ( 8.801 0.000 -2.536) 9.159 1.510 ( -2.756 0.000 2.366) 3.632 1.653 ( 0.007 0.000 1.687) 1.687 1.668 ( 0.861 0.000 -0.855) 1.213 1.737 ( 2.814 0.000 -2.563) 3.806 1.801 ( 0.913 0.000 1.361) 1.639 1.883 ( -0.140 0.000 -2.844) 2.847 1.907 ( -2.231 0.000 0.622) 2.316 1.998 ( -2.228 0.000 -0.629) 2.315 1.999 ( 2.090 0.000 0.682) 2.198 2.061 ( -4.270 0.000 6.403) 7.696 2.100 ( 4.142 0.000 -1.036) 4.269 2.252 ( -2.729 0.000 0.667) 2.810 2.267 ( 2.447 0.000 0.707) 2.547 2.306 ( -3.333 0.000 -5.273) 6.238 2.331 ( -3.010 0.000 2.881) 4.166 2.460 ( -0.809 0.000 -1.640) 1.829 2.524 ( -1.569 0.000 -0.874) 1.795 2.572 ( 0.896 0.000 2.579) 2.731 2.649 ( 2.045 0.000 1.916) 2.802 2.681 ( -5.282 0.000 0.214) 5.286 2.692 ( -9.239 0.000 -3.933) 10.041 2.738 ( -0.905 0.000 0.537) 1.052 2.816 ( -3.197 0.000 0.206) 3.204 2.862 ( -2.333 0.000 2.966) 3.774 2.864 ( 0.837 0.000 -0.473) 0.962 2.972 ( -2.157 0.000 1.015) 2.384 3.048 ( 0.188 0.000 -4.096) 4.101 3.201 ( -1.589 0.000 3.542) 3.882 3.227 ( 0.956 0.000 -3.413) 3.544 3.376 ( -0.183 0.000 1.455) 1.467 3.421 ( 1.679 0.000 -2.411) 2.938 3.494 ( -6.755 0.000 2.663) 7.261 3.563 ( -3.965 0.000 -3.774) 5.474 3.693 ( 2.445 0.000 0.531) 2.502 3.702 ( 0.683 0.000 2.129) 2.236 3.714 ( 1.771 0.000 0.935) 2.003 3.758 ( 0.587 0.000 -1.302) 1.428 3.800 ( -2.302 0.000 -0.767) 2.426 4.097 ( 0.845 0.000 -5.439) 5.504 4.227 ( 5.396 0.000 2.093) 5.788 4.235 ( 4.887 0.000 -0.846) 4.959 4.310 ( 3.311 0.000 -0.690) 3.382 4.321 ( 0.452 0.000 0.843) 0.956 4.378 ( 0.278 0.000 0.505) 0.577 4.419 ( 2.314 0.000 -1.357) 2.682 4.537 ( 0.674 0.000 0.493) 0.835 4.579 ( -6.353 0.000 -1.243) 6.474 4.666 ( -14.586 0.000 -15.043) 20.953 4.677 ( -3.402 0.000 2.971) 4.517 5.512 ( 1.540 0.000 0.142) 1.547 5.568 ( 0.603 0.000 -0.247) 0.652 6.069 ( 11.492 0.000 -4.517) 12.348 6.084 ( 17.114 0.000 15.703) 23.227 ======================= Grid point 56 (24/44) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 1.771 6.991 9.744) 12.123 0.411 ( -2.784 7.362 10.750) 13.323 0.563 ( 1.270 8.726 -7.844) 11.802 0.647 ( 1.552 10.616 15.200) 18.605 0.675 ( -1.291 3.698 -11.658) 12.298 0.920 ( -2.162 -2.200 -1.977) 3.664 0.985 ( 2.458 2.989 1.112) 4.026 1.064 ( 0.004 -1.105 -4.881) 5.004 1.158 ( -0.050 3.229 -1.453) 3.541 1.226 ( 0.348 2.018 -4.091) 4.575 1.362 ( 0.892 -0.082 4.253) 4.346 1.391 ( 0.163 0.449 1.693) 1.759 1.431 ( -5.372 -2.412 4.052) 7.148 1.550 ( 3.005 -2.057 1.197) 3.833 1.580 ( 3.468 -5.894 -4.928) 8.429 1.620 ( -2.552 -3.249 -2.693) 4.932 1.762 ( 0.095 0.589 0.925) 1.101 1.786 ( -0.256 0.826 -1.349) 1.602 1.854 ( 2.064 -0.351 0.804) 2.242 1.889 ( -2.715 0.477 -2.193) 3.522 2.017 ( 0.800 0.348 1.642) 1.859 2.028 ( -1.823 1.584 0.269) 2.430 2.086 ( -1.462 3.290 3.744) 5.194 2.144 ( 3.072 0.148 -1.077) 3.259 2.205 ( 0.831 -1.185 0.101) 1.451 2.248 ( -1.464 -1.796 -3.373) 4.092 2.363 ( 3.084 0.177 0.724) 3.173 2.379 ( 1.192 0.926 0.016) 1.510 2.451 ( 3.079 -0.502 -0.218) 3.127 2.466 ( -7.274 -0.439 -1.168) 7.380 2.512 ( 0.554 0.417 0.785) 1.047 2.548 ( -0.611 0.332 -1.819) 1.947 2.680 ( 1.991 -0.581 2.552) 3.288 2.721 ( -0.602 0.561 -0.473) 0.949 2.776 ( -0.586 0.985 2.327) 2.594 2.820 ( 0.429 1.029 1.267) 1.688 2.847 ( 1.109 1.652 0.968) 2.213 2.898 ( 0.031 2.770 -2.065) 3.455 3.010 ( -0.030 3.852 0.665) 3.909 3.064 ( 0.618 2.503 -3.549) 4.386 3.174 ( -2.730 -0.102 2.690) 3.834 3.227 ( 1.811 -0.550 -1.919) 2.695 3.370 ( 0.767 -0.998 0.136) 1.266 3.387 ( 0.834 -0.898 -1.420) 1.876 3.475 ( -3.340 2.073 2.111) 4.462 3.521 ( 3.562 4.028 -2.429) 5.900 3.674 ( -0.997 -2.175 0.104) 2.395 3.685 ( 0.728 -1.704 -0.811) 2.022 3.736 ( 0.832 -1.446 5.787) 6.022 3.814 ( -0.096 -0.954 -0.247) 0.990 3.832 ( 0.139 3.737 1.229) 3.937 3.932 ( -3.891 1.574 -7.490) 8.586 4.204 ( -1.416 -3.019 3.218) 4.634 4.237 ( -0.371 -3.681 -0.056) 3.700 4.323 ( 1.335 -0.157 1.827) 2.268 4.366 ( -0.966 -0.110 -1.338) 1.654 4.407 ( 1.019 0.864 0.788) 1.551 4.436 ( 0.166 0.926 -1.593) 1.850 4.528 ( 0.903 2.817 -0.214) 2.966 4.528 ( -1.657 3.715 -0.118) 4.069 4.606 ( 0.285 1.521 4.388) 4.653 4.776 ( 3.276 8.834 -13.406) 16.386 5.531 ( 0.516 -0.772 1.922) 2.134 5.574 ( -0.572 0.921 -1.746) 2.055 5.946 ( -6.126 -15.830 14.073) 22.049 6.139 ( 1.501 -9.632 -5.562) 11.223 ======================= Grid point 57 (25/44) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 2.379 6.631 6.999) 9.930 0.528 ( 4.985 7.701 6.288) 11.122 0.578 ( 4.438 5.157 -3.683) 7.736 0.608 ( 3.400 4.359 -9.820) 11.269 0.891 ( 4.092 -0.820 1.643) 4.485 0.951 ( 11.508 3.371 8.035) 14.435 1.019 ( -0.226 1.376 -3.025) 3.331 1.049 ( 0.555 0.776 -2.722) 2.884 1.142 ( 1.947 1.189 -3.062) 3.819 1.199 ( -0.577 1.692 2.606) 3.161 1.348 ( -3.272 1.695 0.489) 3.717 1.375 ( -2.141 -0.237 -0.183) 2.162 1.435 ( 2.784 0.626 0.881) 2.987 1.500 ( -4.842 -3.569 -0.661) 6.051 1.601 ( -0.128 -2.752 0.666) 2.834 1.625 ( 3.205 -2.899 -2.858) 5.181 1.754 ( -1.776 -0.577 -3.190) 3.696 1.798 ( 1.810 0.506 1.931) 2.695 1.822 ( -2.278 -1.125 1.347) 2.876 1.932 ( 3.913 0.611 0.882) 4.058 1.982 ( -1.536 0.507 0.484) 1.689 2.003 ( -5.845 4.564 0.471) 7.431 2.111 ( 2.442 -1.170 0.006) 2.708 2.194 ( 1.768 0.524 -1.053) 2.123 2.208 ( -0.847 -1.329 -1.413) 2.116 2.248 ( 1.831 -0.761 1.716) 2.622 2.280 ( -1.088 0.933 -1.008) 1.752 2.391 ( 1.563 -1.880 -2.686) 3.632 2.420 ( -0.464 -1.244 1.370) 1.908 2.554 ( 1.961 -0.737 -0.497) 2.153 2.575 ( 1.888 -0.189 0.526) 1.969 2.578 ( 6.568 -0.497 2.031) 6.893 2.685 ( -1.302 1.711 -1.756) 2.776 2.763 ( 5.437 1.669 1.094) 5.792 2.776 ( 0.831 1.482 0.765) 1.863 2.829 ( -1.625 2.623 -0.076) 3.087 2.885 ( 3.509 2.267 -0.873) 4.267 2.942 ( 4.863 0.160 -0.277) 4.873 3.006 ( -0.738 3.502 0.555) 3.621 3.062 ( 1.255 2.352 -2.854) 3.905 3.142 ( -1.885 -0.741 2.317) 3.077 3.252 ( 1.103 -1.759 -1.759) 2.721 3.385 ( -1.728 1.568 1.635) 2.849 3.397 ( 0.406 -1.411 -1.383) 2.017 3.509 ( 6.322 -0.860 0.170) 6.382 3.567 ( 2.711 -0.717 -2.721) 3.907 3.641 ( -1.985 -2.715 -0.290) 3.376 3.675 ( -1.682 -1.975 0.756) 2.702 3.755 ( -1.379 -0.665 0.809) 1.732 3.779 ( -0.920 0.463 -0.310) 1.076 3.829 ( -0.708 2.886 -0.201) 2.978 3.977 ( 6.236 2.397 1.687) 6.890 4.163 ( -4.204 -3.352 0.626) 5.413 4.189 ( -3.063 -1.689 1.576) 3.836 4.332 ( -2.217 2.874 0.046) 3.630 4.366 ( -0.519 0.351 0.611) 0.875 4.390 ( -1.748 0.377 -0.794) 1.956 4.481 ( -0.029 3.248 1.516) 3.584 4.499 ( 1.341 0.537 -1.170) 1.859 4.573 ( 2.540 0.496 0.726) 2.688 4.597 ( 1.493 1.182 0.392) 1.945 4.813 ( 6.352 2.376 -9.559) 11.721 5.518 ( -3.401 -1.113 -0.132) 3.581 5.558 ( -0.001 0.760 0.893) 1.173 5.820 ( -12.337 -6.795 11.874) 18.422 6.063 ( -6.313 -9.832 -3.283) 12.136 ======================= Grid point 58 (26/44) ======================= q-point: ( 0.29 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 3.050 4.327 2.578) 5.888 0.643 ( 5.722 6.797 -0.763) 8.918 0.648 ( 5.478 0.915 -2.234) 5.986 0.724 ( 7.767 4.143 2.686) 9.203 0.896 ( -2.725 -0.214 0.369) 2.758 0.941 ( -5.369 1.727 -2.302) 6.092 1.043 ( 2.398 -1.875 2.796) 4.133 1.104 ( -1.988 -1.818 0.310) 2.712 1.221 ( 5.191 -0.645 -3.831) 6.484 1.277 ( -1.690 1.859 0.582) 2.579 1.326 ( 1.976 0.880 1.964) 2.922 1.401 ( 8.242 2.333 -0.879) 8.611 1.455 ( 3.432 1.975 1.456) 4.219 1.495 ( 2.057 -0.346 -0.078) 2.087 1.594 ( -2.012 -2.459 -2.621) 4.119 1.640 ( -0.495 -0.523 -0.064) 0.723 1.673 ( -0.466 -0.398 -2.412) 2.488 1.784 ( -3.301 -1.731 -0.031) 3.728 1.816 ( -3.218 -1.356 2.286) 4.174 1.888 ( -4.647 2.669 1.687) 5.618 1.955 ( 2.072 -0.945 -2.280) 3.222 2.042 ( 3.957 1.349 3.352) 5.359 2.106 ( 0.379 2.295 -1.571) 2.807 2.178 ( 0.464 -1.688 -0.079) 1.752 2.260 ( 0.850 -1.241 1.796) 2.342 2.300 ( 1.559 0.643 0.179) 1.696 2.330 ( 3.069 -0.266 0.072) 3.082 2.391 ( -0.005 -1.603 -2.038) 2.593 2.430 ( 1.393 1.242 1.605) 2.462 2.580 ( -0.528 3.240 -2.213) 3.959 2.591 ( 2.057 -2.461 -1.254) 3.443 2.648 ( 0.750 0.562 -0.626) 1.128 2.745 ( 6.426 -3.606 1.166) 7.460 2.796 ( -0.278 1.957 -0.162) 1.984 2.842 ( 5.008 2.449 1.138) 5.690 2.870 ( 3.710 2.020 -0.432) 4.247 2.943 ( 1.745 2.466 -1.396) 3.328 3.016 ( 1.423 3.856 2.904) 5.033 3.032 ( 3.789 0.843 -1.363) 4.114 3.064 ( 0.707 -0.660 -0.131) 0.976 3.146 ( 1.556 1.176 0.178) 1.959 3.248 ( 0.050 -2.431 -2.113) 3.222 3.346 ( -2.168 0.546 1.565) 2.729 3.403 ( -0.140 0.496 -0.618) 0.804 3.549 ( -0.593 -1.345 -0.024) 1.470 3.561 ( -3.112 -1.902 -0.313) 3.660 3.636 ( -2.284 -1.414 -0.154) 2.691 3.656 ( 1.517 -1.169 -0.072) 1.917 3.738 ( -0.310 0.806 0.507) 1.001 3.795 ( 1.218 1.613 -1.936) 2.799 3.830 ( 3.521 -3.458 0.451) 4.956 4.066 ( -0.895 0.968 1.310) 1.859 4.084 ( -1.735 -1.775 0.487) 2.529 4.145 ( -2.045 -0.242 0.919) 2.255 4.258 ( -3.889 2.131 -0.694) 4.488 4.326 ( -3.426 -0.346 0.821) 3.540 4.381 ( -0.100 1.261 0.700) 1.445 4.420 ( -3.471 5.589 0.529) 6.600 4.486 ( -2.013 -0.861 0.274) 2.207 4.660 ( 4.578 -1.621 0.661) 4.901 4.706 ( 5.959 -3.979 0.780) 7.207 4.842 ( 1.835 -1.952 -6.916) 7.417 5.426 ( -5.673 -1.082 2.316) 6.222 5.562 ( -0.483 0.821 0.646) 1.152 5.695 ( -6.255 -2.711 6.236) 9.239 5.876 ( -8.522 -5.676 -4.138) 11.044 ======================= Grid point 59 (27/44) ======================= q-point: ( 0.43 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 2.699 2.115 1.016) 3.576 0.733 ( -1.705 1.325 3.119) 3.794 0.760 ( 3.775 1.479 1.944) 4.496 0.797 ( 2.717 1.659 -0.040) 3.184 0.875 ( 1.435 2.790 0.646) 3.203 0.913 ( 2.696 2.973 0.765) 4.085 1.022 ( -3.896 -1.466 -1.052) 4.293 1.073 ( -1.017 -1.004 -0.168) 1.439 1.251 ( -0.402 1.701 -1.259) 2.154 1.276 ( 0.521 1.942 -0.100) 2.013 1.354 ( -0.069 -1.609 -0.428) 1.667 1.417 ( -5.848 -1.001 -2.302) 6.364 1.495 ( 4.140 -0.341 -3.569) 5.477 1.514 ( 3.055 -0.434 -3.376) 4.574 1.529 ( -1.871 -3.074 0.820) 3.690 1.665 ( -3.151 -0.667 -1.819) 3.699 1.736 ( 4.564 2.167 2.315) 5.558 1.780 ( 4.840 -2.334 1.757) 5.653 1.808 ( 0.585 -0.796 3.767) 3.895 1.849 ( -0.712 1.987 0.794) 2.255 1.975 ( 1.150 -0.910 -2.368) 2.785 2.067 ( -5.791 3.115 -3.414) 7.409 2.112 ( 1.558 -2.075 3.889) 4.675 2.212 ( 3.371 3.017 2.472) 5.155 2.241 ( -0.082 -0.744 -0.314) 0.811 2.298 ( -1.715 3.723 0.576) 4.139 2.389 ( 1.985 -1.044 0.616) 2.326 2.414 ( 1.108 -0.695 0.359) 1.356 2.465 ( -0.204 2.526 1.602) 2.998 2.527 ( -0.741 3.007 -4.062) 5.108 2.620 ( 1.403 -2.467 -0.862) 2.966 2.658 ( 0.036 -1.147 -1.181) 1.647 2.811 ( 1.706 -0.575 -0.794) 1.967 2.849 ( 3.444 -2.515 1.181) 4.425 2.888 ( -0.506 2.337 -2.316) 3.329 2.912 ( -1.372 2.318 0.002) 2.694 2.987 ( 4.838 2.056 1.200) 5.392 3.053 ( 0.366 0.168 2.632) 2.663 3.057 ( -0.927 0.975 -0.477) 1.427 3.131 ( 4.793 0.285 1.950) 5.182 3.172 ( 0.751 2.121 -2.664) 3.487 3.240 ( -0.187 -2.721 -0.848) 2.856 3.332 ( -0.665 1.593 2.205) 2.800 3.382 ( -0.751 1.253 -1.030) 1.787 3.502 ( -1.364 -1.315 0.151) 1.901 3.534 ( -1.561 -2.907 -0.222) 3.308 3.602 ( 0.128 0.218 -0.489) 0.550 3.633 ( -2.635 1.280 0.063) 2.930 3.754 ( 0.524 1.094 1.232) 1.729 3.793 ( 0.503 0.947 -1.652) 1.970 3.936 ( 4.585 -3.849 0.106) 5.987 4.005 ( -2.815 -3.011 -0.175) 4.125 4.078 ( -0.215 0.383 -0.098) 0.450 4.112 ( -2.168 1.653 -0.783) 2.836 4.220 ( 0.765 0.029 0.099) 0.772 4.254 ( -3.876 -0.432 1.485) 4.173 4.366 ( -0.361 2.618 0.071) 2.644 4.386 ( -1.645 1.887 -0.074) 2.505 4.492 ( 1.868 -1.478 4.276) 4.895 4.709 ( -0.663 -1.555 -4.277) 4.599 4.786 ( 1.402 -4.826 1.243) 5.177 4.817 ( 1.232 -4.793 -2.466) 5.530 5.369 ( -2.065 -0.015 4.773) 5.200 5.530 ( -2.012 -0.996 -2.944) 3.703 5.659 ( -1.215 -0.643 2.944) 3.249 5.730 ( -3.015 -1.899 -2.625) 4.426 ======================= Grid point 60 (28/44) ======================= q-point: (-0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -2.917 1.444 -1.389) 3.539 0.683 ( 1.215 0.346 3.344) 3.575 0.801 ( -4.357 2.501 3.226) 5.971 0.828 ( -5.319 2.055 -0.790) 5.757 0.897 ( 3.307 0.679 0.853) 3.482 0.911 ( -0.685 1.914 -2.059) 2.894 1.003 ( -3.639 -0.728 0.162) 3.714 1.064 ( 6.206 -0.335 0.028) 6.215 1.198 ( -2.505 1.535 2.052) 3.584 1.293 ( 1.687 3.071 -1.518) 3.818 1.353 ( 0.060 0.377 -0.916) 0.992 1.390 ( 4.659 1.000 -0.568) 4.798 1.475 ( -1.751 -2.011 -0.814) 2.788 1.494 ( -6.656 -1.749 -2.246) 7.240 1.578 ( 0.750 -2.781 -2.549) 3.846 1.615 ( 2.971 -3.125 1.224) 4.482 1.733 ( -4.901 0.041 1.896) 5.255 1.810 ( -3.127 1.497 0.216) 3.473 1.838 ( -1.037 3.791 3.078) 4.992 1.875 ( 3.335 -1.460 -0.817) 3.731 1.940 ( -0.285 -1.709 -1.812) 2.507 2.060 ( 6.469 0.217 -1.645) 6.678 2.160 ( -1.848 0.043 2.686) 3.261 2.202 ( -0.909 -0.887 -0.966) 1.596 2.262 ( -1.663 4.328 -0.811) 4.707 2.311 ( 2.923 4.875 0.138) 5.686 2.388 ( -4.505 0.959 5.092) 6.866 2.406 ( -1.725 -0.892 -0.352) 1.973 2.415 ( -1.362 -0.658 -0.384) 1.561 2.551 ( 3.012 2.919 -3.606) 5.532 2.626 ( -1.405 -1.963 -0.861) 2.563 2.636 ( -0.278 -1.928 -0.255) 1.965 2.806 ( -3.511 -0.348 0.221) 3.535 2.829 ( -1.610 -2.306 0.820) 2.930 2.880 ( -1.614 1.470 -0.244) 2.196 2.916 ( 1.495 2.081 -0.138) 2.567 2.989 ( -4.969 1.026 -0.505) 5.099 3.053 ( 0.927 2.163 -0.067) 2.355 3.078 ( -0.725 1.951 3.677) 4.225 3.143 ( -1.977 0.166 -1.991) 2.810 3.176 ( -0.730 -2.075 -1.323) 2.567 3.240 ( 1.045 -0.172 -1.097) 1.525 3.330 ( -0.530 1.843 2.396) 3.069 3.383 ( 1.036 1.031 -1.081) 1.818 3.516 ( 1.678 -1.865 -0.746) 2.617 3.530 ( 2.818 -2.157 0.086) 3.550 3.584 ( -2.025 -0.497 0.591) 2.167 3.637 ( 2.777 1.723 -0.138) 3.271 3.756 ( -1.236 1.800 1.370) 2.578 3.787 ( -0.147 0.504 -1.560) 1.646 3.930 ( -4.399 -4.179 0.451) 6.084 4.006 ( 2.517 -1.934 -0.248) 3.184 4.085 ( 0.902 0.484 -0.801) 1.300 4.095 ( 1.235 1.749 0.506) 2.200 4.211 ( 0.036 0.200 0.728) 0.756 4.279 ( 3.647 -0.309 -0.120) 3.662 4.363 ( -0.038 1.736 0.029) 1.736 4.385 ( 1.501 1.938 0.519) 2.506 4.568 ( 0.336 -3.498 4.717) 5.882 4.620 ( -1.760 -1.629 -4.343) 4.961 4.768 ( -3.356 -4.597 0.787) 5.746 4.866 ( 4.131 -3.806 -3.871) 6.822 5.408 ( 1.610 -0.757 6.481) 6.721 5.480 ( 0.536 -0.771 -3.963) 4.073 5.645 ( -1.668 -0.702 2.798) 3.332 5.742 ( 4.947 -1.000 -2.405) 5.591 ======================= Grid point 61 (29/44) ======================= q-point: (-0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -6.310 6.723 1.486) 9.339 0.609 ( -11.053 4.690 0.276) 12.010 0.705 ( -0.343 -1.940 -4.670) 5.068 0.754 ( -2.801 1.334 2.160) 3.780 0.899 ( -0.355 3.343 0.151) 3.366 0.918 ( -0.550 2.958 -2.473) 3.894 1.014 ( 1.954 -2.984 3.887) 5.275 1.124 ( -10.800 1.329 3.410) 11.404 1.168 ( 1.554 -2.088 -2.953) 3.936 1.286 ( -1.533 2.693 2.219) 3.812 1.325 ( 2.568 1.946 -0.021) 3.222 1.353 ( -1.828 1.092 0.147) 2.135 1.433 ( -0.301 1.153 2.014) 2.340 1.563 ( 5.970 -1.961 -2.391) 6.723 1.584 ( -0.248 0.114 -3.062) 3.074 1.606 ( -4.373 -3.760 1.122) 5.875 1.708 ( -2.953 -0.576 -0.807) 3.115 1.725 ( 3.935 0.556 1.143) 4.135 1.872 ( 2.150 2.041 1.715) 3.425 1.912 ( 0.691 -1.100 -1.094) 1.699 1.943 ( 1.816 -1.581 -2.212) 3.270 2.099 ( -2.485 0.740 -0.443) 2.631 2.136 ( -1.871 1.950 -2.391) 3.609 2.185 ( -2.336 1.794 -2.166) 3.656 2.237 ( -0.554 1.059 4.639) 4.791 2.278 ( -1.806 -0.692 0.018) 1.934 2.344 ( -1.308 -0.050 2.355) 2.694 2.354 ( -2.636 -1.895 -1.608) 3.623 2.452 ( 1.433 -0.660 0.927) 1.830 2.540 ( -1.301 -0.562 -1.234) 1.880 2.595 ( -0.721 2.562 -1.347) 2.983 2.617 ( -1.959 -0.080 1.345) 2.378 2.754 ( -5.750 -3.933 0.502) 6.985 2.773 ( -1.255 1.063 1.487) 2.217 2.860 ( -0.306 2.646 -0.273) 2.677 2.882 ( -4.542 1.533 -1.278) 4.961 2.899 ( -3.447 1.938 1.658) 4.288 3.018 ( -4.549 3.346 0.064) 5.648 3.046 ( -2.175 1.094 -0.183) 2.441 3.102 ( -1.123 2.228 -1.961) 3.173 3.187 ( 1.106 -0.815 0.501) 1.462 3.208 ( -0.569 -1.420 -2.204) 2.682 3.358 ( 1.108 0.368 0.986) 1.528 3.401 ( 1.404 0.428 -0.701) 1.627 3.538 ( -1.218 -3.217 0.586) 3.490 3.574 ( 3.438 -0.958 -1.121) 3.741 3.602 ( 0.949 -1.263 1.693) 2.315 3.671 ( 0.102 -0.433 -0.562) 0.717 3.729 ( -1.857 1.564 0.908) 2.592 3.781 ( 1.025 1.970 -0.825) 2.369 3.842 ( -3.414 -3.136 -0.414) 4.654 4.068 ( 3.560 -0.563 0.564) 3.648 4.110 ( 1.232 -0.130 -0.441) 1.315 4.141 ( 2.825 -0.076 1.117) 3.039 4.250 ( 3.290 1.163 -0.190) 3.495 4.346 ( 2.847 0.667 -0.278) 2.937 4.381 ( 0.614 0.312 0.480) 0.840 4.419 ( 2.432 4.035 0.483) 4.736 4.539 ( -0.047 -0.828 -3.356) 3.457 4.616 ( -2.929 -4.936 4.779) 7.469 4.680 ( -5.690 -3.211 0.227) 6.537 4.896 ( 3.139 -1.011 -9.475) 10.032 5.461 ( 1.888 -1.802 -0.515) 2.660 5.539 ( 3.288 0.678 3.934) 5.172 5.668 ( 1.784 -4.695 7.864) 9.331 5.864 ( 9.473 -1.925 -3.756) 10.371 ======================= Grid point 62 (30/44) ======================= q-point: (-0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -9.548 4.180 6.077) 12.065 0.468 ( -6.496 11.302 4.146) 13.680 0.623 ( -2.545 5.504 -5.488) 8.179 0.710 ( -12.341 5.741 3.111) 13.962 0.749 ( -1.282 0.716 -3.276) 3.590 0.916 ( 0.884 2.719 3.067) 4.193 1.016 ( -3.944 2.325 4.216) 6.224 1.084 ( 2.006 -3.688 -1.927) 4.619 1.171 ( -0.403 1.215 -2.639) 2.933 1.243 ( -1.947 2.074 0.385) 2.871 1.349 ( 0.672 2.970 -0.192) 3.051 1.359 ( 0.371 2.549 -1.221) 2.850 1.459 ( -0.520 -3.158 1.060) 3.372 1.511 ( 1.976 -1.448 -1.696) 2.980 1.562 ( 0.505 -4.867 0.221) 4.898 1.638 ( -1.149 -1.267 -1.238) 2.111 1.709 ( 4.479 -1.391 0.320) 4.701 1.823 ( 0.426 1.157 -0.536) 1.344 1.862 ( -2.493 -2.372 -1.026) 3.591 1.944 ( 4.188 0.062 2.215) 4.738 1.964 ( -1.756 0.483 -1.203) 2.183 2.045 ( -1.153 2.562 -1.700) 3.284 2.094 ( 1.280 2.078 2.590) 3.559 2.123 ( -3.533 1.356 -0.002) 3.785 2.232 ( -2.367 -0.961 -0.549) 2.613 2.268 ( 3.639 -0.101 1.724) 4.028 2.291 ( -1.690 -0.348 -2.207) 2.801 2.356 ( -1.750 0.171 -1.123) 2.087 2.450 ( 0.792 -1.228 -1.296) 1.952 2.516 ( -2.832 -3.574 2.510) 5.205 2.574 ( -0.878 1.464 0.062) 1.708 2.619 ( 0.579 -0.019 3.090) 3.144 2.645 ( -4.174 -0.470 -2.502) 4.889 2.754 ( -1.859 2.957 1.463) 3.787 2.785 ( -4.210 3.247 -0.734) 5.367 2.820 ( -2.054 0.893 1.460) 2.673 2.888 ( -1.548 2.250 -1.171) 2.971 2.906 ( -3.067 2.124 1.202) 3.919 3.018 ( -1.101 3.020 0.181) 3.220 3.072 ( 0.489 2.552 -3.144) 4.078 3.191 ( -1.180 -0.722 2.158) 2.563 3.221 ( 1.964 -1.054 -2.737) 3.530 3.371 ( -0.413 -0.374 0.697) 0.892 3.418 ( 0.101 -0.235 -0.795) 0.835 3.497 ( -4.070 0.269 0.887) 4.174 3.539 ( -2.548 -1.631 -0.612) 3.087 3.647 ( 2.941 -1.637 -0.460) 3.397 3.680 ( 0.753 -2.384 0.036) 2.501 3.715 ( -0.874 0.497 1.579) 1.872 3.796 ( 0.982 0.609 -0.506) 1.262 3.822 ( 0.558 2.214 0.391) 2.317 4.082 ( -2.860 -0.805 -4.176) 5.125 4.164 ( 4.555 -2.892 0.336) 5.405 4.192 ( 1.286 -2.306 1.788) 3.188 4.317 ( 1.917 2.067 0.659) 2.895 4.369 ( 0.342 -0.059 0.581) 0.677 4.396 ( 1.112 0.333 -1.114) 1.609 4.478 ( -0.600 1.292 0.044) 1.425 4.526 ( -0.887 -0.774 -1.916) 2.249 4.545 ( -2.146 0.946 3.999) 4.636 4.586 ( -3.287 -0.079 -0.036) 3.288 4.850 ( 0.360 5.308 -13.246) 14.274 5.498 ( 1.714 -1.293 0.713) 2.263 5.582 ( 0.649 1.335 -0.478) 1.559 5.837 ( 5.065 -13.110 14.299) 20.050 6.046 ( 10.555 -5.914 -3.904) 12.713 ======================= Grid point 63 (31/44) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 3.713 5.786 7.664) 10.296 0.568 ( -3.051 7.839 7.071) 10.989 0.694 ( -1.756 3.614 -8.369) 9.284 0.743 ( 3.082 3.062 -8.407) 9.463 0.903 ( -3.754 2.467 1.740) 4.818 0.928 ( 1.674 7.661 2.049) 8.105 1.044 ( 1.831 2.848 3.055) 4.560 1.102 ( -0.060 6.255 0.985) 6.332 1.173 ( -3.091 -1.997 2.567) 4.487 1.287 ( -2.283 -2.183 -1.115) 3.350 1.323 ( 2.002 3.037 -0.266) 3.648 1.374 ( 1.096 -1.517 -0.388) 1.912 1.415 ( 0.446 -0.298 0.243) 0.589 1.497 ( 1.906 -1.636 1.077) 2.732 1.517 ( 0.491 -1.038 -3.914) 4.079 1.577 ( -2.996 -0.726 -2.705) 4.101 1.790 ( 1.872 2.638 1.426) 3.535 1.816 ( -0.621 2.387 -0.324) 2.488 1.847 ( 2.122 -0.168 0.650) 2.226 1.895 ( -2.949 0.171 -2.575) 3.919 2.015 ( -0.049 -0.655 1.520) 1.656 2.034 ( 1.038 -1.279 -0.446) 1.706 2.117 ( 0.970 -1.978 0.550) 2.271 2.127 ( -0.315 -0.289 1.112) 1.191 2.197 ( 2.055 -1.579 -0.833) 2.722 2.204 ( -2.183 -1.575 -0.176) 2.697 2.353 ( -2.968 -2.571 0.794) 4.006 2.370 ( 1.556 -1.103 -1.370) 2.348 2.425 ( 1.010 -0.899 1.067) 1.723 2.447 ( 0.503 -0.755 -0.175) 0.924 2.527 ( -2.789 0.976 -0.648) 3.025 2.541 ( 1.191 -0.396 -1.432) 1.904 2.670 ( 0.927 -0.001 4.113) 4.216 2.744 ( -0.374 1.103 -2.296) 2.574 2.811 ( -1.370 1.902 0.880) 2.504 2.847 ( 1.028 0.805 -1.724) 2.162 2.906 ( 0.752 3.992 3.597) 5.426 2.964 ( 0.067 3.350 -1.612) 3.719 3.084 ( 0.603 2.579 0.202) 2.656 3.124 ( 0.035 2.837 -2.651) 3.883 3.172 ( -2.360 0.053 1.604) 2.854 3.197 ( 1.301 -1.833 -0.741) 2.367 3.354 ( 0.136 -0.217 0.622) 0.672 3.376 ( 0.399 -0.201 -1.354) 1.426 3.502 ( -1.684 0.486 3.763) 4.151 3.576 ( 2.020 1.191 -2.641) 3.532 3.634 ( -0.974 -1.507 1.228) 2.174 3.666 ( 0.170 -0.412 -1.426) 1.494 3.699 ( 0.813 -1.743 3.274) 3.797 3.757 ( -0.242 -3.311 -0.817) 3.418 3.900 ( 0.534 2.712 2.279) 3.583 3.986 ( -2.164 2.670 -5.463) 6.454 4.165 ( -1.738 -0.934 1.488) 2.472 4.180 ( 1.270 -1.526 0.553) 2.061 4.313 ( 0.802 -0.889 1.227) 1.715 4.341 ( 0.285 -1.988 -0.962) 2.227 4.444 ( 0.257 2.630 0.530) 2.695 4.464 ( 0.160 1.851 -1.160) 2.191 4.557 ( 1.053 0.226 0.540) 1.204 4.563 ( -1.610 0.762 0.104) 1.784 4.660 ( -0.503 2.136 5.629) 6.042 4.857 ( 2.539 -0.869 -12.193) 12.484 5.487 ( -0.811 -3.721 5.626) 6.794 5.586 ( -0.353 -0.154 -3.074) 3.098 5.730 ( -1.820 -3.939 10.417) 11.284 5.935 ( 1.108 -8.439 -7.174) 11.132 ======================= Grid point 64 (32/44) ======================= q-point: ( 0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.669 5.025 3.815) 6.344 0.630 ( 3.268 3.172 -6.683) 8.087 0.697 ( 6.448 6.572 4.920) 10.440 0.777 ( 4.002 7.166 -4.967) 9.594 0.890 ( 0.707 1.268 2.418) 2.821 0.995 ( 1.615 0.036 1.192) 2.007 1.020 ( -3.493 1.601 0.987) 3.967 1.139 ( -0.574 1.239 2.820) 3.133 1.170 ( 4.849 4.431 -3.729) 7.553 1.230 ( -1.629 0.569 3.838) 4.208 1.367 ( -0.476 -0.449 1.860) 1.972 1.376 ( -0.124 0.807 -2.346) 2.484 1.438 ( 3.081 0.344 -0.413) 3.127 1.474 ( -1.581 1.177 0.398) 2.011 1.525 ( 2.039 -2.519 -3.522) 4.786 1.601 ( 3.421 -1.584 1.024) 3.906 1.743 ( -4.148 -0.315 -1.815) 4.538 1.816 ( -1.338 2.107 0.072) 2.497 1.832 ( 0.328 2.181 0.208) 2.215 1.922 ( 2.093 -1.368 1.129) 2.743 1.969 ( -3.385 -0.958 -1.761) 3.934 2.078 ( 0.363 1.613 -0.299) 1.681 2.099 ( -0.589 -0.994 -1.718) 2.070 2.163 ( 1.031 -2.880 0.528) 3.104 2.201 ( 3.916 -1.987 1.152) 4.540 2.234 ( -3.657 1.990 0.826) 4.244 2.276 ( 0.861 -1.621 0.694) 1.963 2.366 ( 0.880 -0.313 -0.728) 1.184 2.420 ( 1.206 0.907 1.152) 1.899 2.501 ( 2.259 -2.797 -2.392) 4.318 2.544 ( 4.695 -2.155 1.382) 5.348 2.564 ( 1.392 -1.157 0.167) 1.818 2.733 ( 0.583 1.430 0.956) 1.817 2.787 ( 4.937 1.281 -1.055) 5.208 2.824 ( 2.708 2.436 1.347) 3.883 2.903 ( 1.175 3.411 0.571) 3.653 2.931 ( 3.779 1.871 -1.360) 4.431 2.970 ( 1.751 2.624 -0.179) 3.160 3.072 ( -1.246 2.115 -0.715) 2.557 3.118 ( -2.010 2.428 0.769) 3.245 3.136 ( 0.252 0.488 -0.447) 0.709 3.207 ( 0.254 -2.053 -0.256) 2.084 3.367 ( 0.970 -1.006 -0.353) 1.442 3.407 ( 0.058 0.335 0.567) 0.661 3.494 ( 2.375 -0.197 0.327) 2.405 3.559 ( -1.465 -0.755 -1.252) 2.069 3.605 ( -2.456 -0.875 0.551) 2.665 3.636 ( -2.318 -1.483 0.780) 2.860 3.724 ( 0.884 -1.698 -0.297) 1.937 3.770 ( 0.604 -1.285 -0.218) 1.436 3.901 ( -1.991 3.198 -0.187) 3.772 4.010 ( 5.367 1.407 1.291) 5.697 4.115 ( -3.668 -1.371 0.314) 3.929 4.166 ( -2.049 -0.498 0.791) 2.252 4.340 ( 0.694 -1.609 -0.101) 1.755 4.388 ( -0.499 0.670 -1.194) 1.458 4.407 ( 0.352 1.398 -0.237) 1.461 4.451 ( -1.267 -0.804 0.418) 1.558 4.528 ( -0.700 0.491 -0.838) 1.197 4.585 ( 0.748 0.705 0.871) 1.347 4.658 ( -3.763 1.643 5.496) 6.860 4.816 ( 1.569 -2.350 -10.446) 10.822 5.472 ( -4.186 -2.853 3.813) 6.340 5.572 ( 0.700 0.245 -0.636) 0.977 5.711 ( -5.914 -2.834 7.025) 9.611 5.866 ( -3.062 -7.538 -5.409) 9.770 ======================= Grid point 65 (33/44) ======================= q-point: ( 0.29 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 2.086 1.545 -0.856) 2.733 0.720 ( 5.973 6.013 0.303) 8.481 0.808 ( 2.499 7.859 -0.927) 8.298 0.832 ( 4.368 4.605 -0.520) 6.368 0.890 ( -4.440 0.138 4.002) 5.979 0.939 ( -0.690 -1.240 0.701) 1.583 1.046 ( 0.825 2.199 -2.862) 3.702 1.103 ( -1.541 1.496 0.713) 2.263 1.225 ( 3.933 0.999 -0.596) 4.101 1.285 ( -0.426 -2.488 3.504) 4.318 1.327 ( -1.872 0.460 0.178) 1.936 1.402 ( 0.740 -2.411 -1.872) 3.141 1.455 ( 0.076 -0.545 1.150) 1.275 1.534 ( 2.152 0.805 -1.905) 2.985 1.563 ( 7.429 0.081 -0.020) 7.429 1.632 ( -3.153 -0.607 -2.489) 4.063 1.678 ( 1.020 0.896 1.286) 1.870 1.759 ( -3.498 -0.011 -2.371) 4.226 1.803 ( -4.167 -1.397 1.310) 4.586 1.891 ( -0.378 1.541 1.263) 2.027 1.999 ( 1.316 0.633 -1.161) 1.865 2.027 ( -2.440 -0.567 0.752) 2.616 2.128 ( 1.410 -1.804 0.671) 2.386 2.157 ( 4.051 1.485 1.151) 4.465 2.250 ( 0.145 -1.774 -0.252) 1.798 2.270 ( 2.810 -0.633 1.144) 3.099 2.352 ( 4.834 1.821 0.565) 5.197 2.376 ( 0.087 0.689 -1.472) 1.628 2.461 ( 3.017 0.853 0.263) 3.146 2.528 ( 2.116 -2.032 -2.963) 4.169 2.615 ( 4.011 0.391 1.703) 4.375 2.682 ( 5.673 -2.547 -0.204) 6.222 2.726 ( -0.183 4.480 -0.541) 4.517 2.857 ( 1.909 1.183 1.270) 2.580 2.874 ( -0.698 3.404 -2.417) 4.233 2.920 ( 5.141 2.441 1.468) 5.877 2.993 ( 1.076 1.633 -1.021) 2.206 3.025 ( 0.526 -0.369 -0.744) 0.984 3.051 ( 1.021 -0.577 1.224) 1.696 3.092 ( 0.434 2.036 0.891) 2.264 3.164 ( 2.218 0.462 0.291) 2.284 3.210 ( 0.423 -0.473 -1.172) 1.333 3.355 ( -1.244 0.288 -0.003) 1.277 3.412 ( 0.852 0.379 0.164) 0.947 3.508 ( -2.071 -1.887 -1.697) 3.276 3.546 ( -3.240 -0.272 0.499) 3.289 3.594 ( 0.555 -2.665 2.645) 3.795 3.610 ( 3.408 -2.133 -1.685) 4.360 3.743 ( 0.775 -0.169 0.738) 1.083 3.784 ( 1.521 -0.881 -0.011) 1.757 3.850 ( -2.362 2.518 -0.542) 3.495 4.031 ( -4.224 -2.157 -0.423) 4.762 4.102 ( 0.403 1.630 0.974) 1.941 4.146 ( 0.797 0.258 1.656) 1.856 4.295 ( -4.901 1.289 -1.374) 5.251 4.314 ( -4.071 -0.247 1.059) 4.213 4.403 ( -0.204 0.202 -0.198) 0.349 4.448 ( -2.175 -0.800 0.036) 2.317 4.510 ( -1.757 1.265 -0.374) 2.197 4.606 ( 0.961 -3.306 2.237) 4.105 4.644 ( 1.740 -1.642 0.713) 2.496 4.768 ( -1.308 -4.766 -6.026) 7.793 5.406 ( -3.865 -0.448 2.550) 4.652 5.591 ( -0.414 1.734 1.396) 2.264 5.620 ( -4.072 -4.200 0.059) 5.850 5.766 ( -4.343 -4.061 -1.288) 6.084 ======================= Grid point 66 (34/44) ======================= q-point: ( 0.43 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 2.136 1.566 -0.380) 2.676 0.745 ( -4.427 -0.242 -1.328) 4.628 0.844 ( 3.971 6.909 4.838) 9.323 0.857 ( 1.816 3.488 0.819) 4.017 0.918 ( -1.137 1.334 0.298) 1.778 0.987 ( 5.239 1.356 1.104) 5.523 1.018 ( -1.746 0.969 -1.992) 2.821 1.069 ( -1.806 3.195 -2.335) 4.350 1.275 ( 1.816 -0.159 -1.779) 2.547 1.293 ( -2.670 -1.524 0.870) 3.195 1.332 ( 2.506 -0.253 4.193) 4.892 1.394 ( -2.389 -0.611 0.811) 2.596 1.441 ( 2.514 -4.169 -1.685) 5.152 1.489 ( -4.049 0.701 -0.442) 4.133 1.557 ( 0.321 2.314 -4.938) 5.463 1.627 ( -2.764 -1.726 -4.613) 5.648 1.722 ( 2.373 -3.037 1.054) 3.995 1.757 ( 0.323 -1.438 1.236) 1.923 1.783 ( 1.704 -1.121 3.415) 3.978 1.857 ( -2.263 -1.350 1.590) 3.078 2.013 ( 3.029 3.064 -2.994) 5.246 2.058 ( 1.276 0.230 2.263) 2.608 2.128 ( -2.217 1.058 -0.195) 2.464 2.219 ( -0.397 -1.303 0.387) 1.416 2.240 ( 1.813 -0.833 3.288) 3.846 2.360 ( 4.601 -0.759 0.750) 4.723 2.380 ( -0.853 -2.395 -0.867) 2.686 2.432 ( 2.675 7.651 0.002) 8.105 2.506 ( 1.096 1.254 1.104) 1.998 2.563 ( 4.034 1.704 -3.395) 5.541 2.654 ( -2.811 3.326 -0.511) 4.385 2.673 ( -0.809 2.129 -1.622) 2.796 2.782 ( 1.675 0.256 0.489) 1.763 2.840 ( 0.012 0.763 -1.753) 1.912 2.920 ( 3.633 0.445 -0.097) 3.661 2.980 ( -3.322 2.246 -0.025) 4.010 3.011 ( 2.785 -0.196 -1.059) 2.986 3.032 ( 1.881 -0.449 2.285) 2.994 3.077 ( -0.492 1.015 1.138) 1.602 3.117 ( 1.779 -1.694 0.126) 2.460 3.193 ( -1.313 -0.755 2.085) 2.577 3.227 ( 3.105 1.969 -3.081) 4.797 3.364 ( 1.578 1.023 0.827) 2.055 3.403 ( -1.242 0.666 0.117) 1.414 3.475 ( -1.221 -2.328 -0.024) 2.629 3.483 ( -2.253 -0.565 -0.351) 2.349 3.593 ( 1.239 -0.516 0.208) 1.358 3.657 ( -1.493 0.342 -1.229) 1.964 3.766 ( 1.238 0.042 1.575) 2.004 3.807 ( 0.245 -0.364 -0.427) 0.612 3.866 ( 4.765 -1.756 -0.008) 5.078 3.943 ( -4.675 -2.822 0.530) 5.486 4.094 ( 0.485 1.225 -0.176) 1.330 4.153 ( -3.219 2.402 -0.607) 4.062 4.222 ( 0.394 -0.095 0.018) 0.406 4.241 ( -3.805 -0.324 2.109) 4.363 4.396 ( -0.301 -0.461 -0.290) 0.622 4.403 ( -1.575 -0.706 0.194) 1.736 4.476 ( -0.944 0.535 2.377) 2.613 4.635 ( -0.463 -4.662 -4.446) 6.459 4.687 ( 0.625 -6.936 -0.925) 7.026 4.703 ( 0.528 -2.775 0.697) 2.909 5.376 ( -1.102 0.839 3.183) 3.471 5.508 ( -3.137 -1.106 -3.131) 4.568 5.640 ( 1.837 -0.858 1.050) 2.283 5.689 ( -2.763 -1.753 0.109) 3.274 ======================= Grid point 67 (35/44) ======================= q-point: (-0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -2.165 0.296 0.250) 2.200 0.725 ( 2.143 1.631 0.013) 2.693 0.871 ( -2.838 3.033 -0.184) 4.158 0.887 ( -0.122 -0.132 3.470) 3.474 0.911 ( -4.644 5.409 0.360) 7.138 0.995 ( -0.631 1.601 0.956) 1.969 1.000 ( 0.317 4.293 -1.748) 4.646 1.054 ( 3.528 0.218 -2.216) 4.172 1.224 ( -3.893 0.292 2.072) 4.419 1.331 ( 2.541 -0.417 -1.478) 2.969 1.357 ( 0.786 -0.328 3.224) 3.335 1.416 ( -2.401 -2.691 -0.685) 3.671 1.434 ( 3.451 0.947 -0.008) 3.578 1.491 ( -0.249 0.772 -3.306) 3.404 1.529 ( 0.663 0.276 -2.234) 2.346 1.569 ( 0.303 -0.911 -0.516) 1.090 1.703 ( -1.945 -2.139 1.731) 3.370 1.792 ( 0.499 -2.907 -0.407) 2.977 1.829 ( 0.811 -3.634 -0.413) 3.746 1.857 ( 2.513 -1.546 1.796) 3.454 1.972 ( -4.919 4.175 0.307) 6.459 2.082 ( 3.832 1.500 -0.816) 4.195 2.158 ( -3.049 -0.175 -1.121) 3.253 2.191 ( 1.629 0.255 1.771) 2.420 2.310 ( -1.459 -2.877 0.811) 3.326 2.338 ( 1.426 -2.793 1.075) 3.316 2.383 ( -3.570 3.441 -0.835) 5.029 2.433 ( -0.375 1.792 -1.186) 2.181 2.476 ( -6.250 5.346 2.278) 8.535 2.577 ( -3.278 0.594 -4.102) 5.284 2.625 ( 0.680 0.846 1.942) 2.225 2.660 ( 2.997 4.048 -1.044) 5.144 2.793 ( -1.346 0.912 1.501) 2.213 2.819 ( -1.668 0.562 -2.140) 2.770 2.913 ( -2.033 1.208 1.024) 2.577 2.983 ( 1.900 2.788 -0.187) 3.378 3.004 ( -4.168 0.594 -0.843) 4.294 3.050 ( 1.889 -1.546 -0.162) 2.447 3.101 ( 0.822 -0.309 2.331) 2.491 3.125 ( -1.267 -2.185 -2.097) 3.283 3.139 ( -4.135 0.494 2.489) 4.852 3.268 ( 1.668 1.663 -2.819) 3.674 3.368 ( -1.445 1.442 0.745) 2.173 3.397 ( 0.131 0.388 0.431) 0.594 3.481 ( 2.406 -1.518 0.090) 2.846 3.482 ( 1.793 -2.077 -0.827) 2.866 3.571 ( -3.122 -0.790 1.381) 3.504 3.665 ( 3.078 0.950 -1.369) 3.499 3.787 ( 0.232 0.885 1.249) 1.548 3.792 ( -1.904 -0.447 -0.620) 2.052 3.854 ( -4.332 -2.352 0.681) 4.976 3.961 ( 4.299 -2.177 -0.493) 4.844 4.102 ( -0.046 1.253 -0.811) 1.494 4.139 ( 2.743 2.564 0.303) 3.767 4.205 ( 0.100 -0.655 1.512) 1.651 4.273 ( 3.680 -0.041 -0.221) 3.687 4.390 ( 0.315 0.681 0.075) 0.754 4.408 ( 1.667 -0.967 -0.211) 1.938 4.494 ( -0.633 -2.908 4.331) 5.255 4.568 ( -0.796 -2.577 -4.219) 5.008 4.663 ( -2.503 -4.431 1.510) 5.308 4.765 ( 4.548 -5.475 -3.289) 7.841 5.395 ( -0.225 -0.399 4.205) 4.230 5.467 ( 1.760 -0.321 -2.867) 3.380 5.634 ( -1.975 -0.211 1.142) 2.291 5.712 ( 4.151 -1.757 -0.919) 4.600 ======================= Grid point 68 (36/44) ======================= q-point: (-0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -1.272 0.569 -1.461) 2.019 0.720 ( -5.533 4.139 1.262) 7.024 0.792 ( -4.501 8.793 0.235) 9.881 0.803 ( -1.313 2.255 0.567) 2.670 0.916 ( -0.374 -1.884 2.577) 3.214 0.968 ( 0.085 2.905 0.477) 2.945 1.015 ( -0.018 3.410 -3.256) 4.715 1.119 ( 2.538 -1.321 -0.380) 2.886 1.186 ( -2.870 4.310 2.493) 5.747 1.329 ( -3.228 -1.259 1.872) 3.939 1.348 ( 1.327 0.998 -0.097) 1.664 1.401 ( -2.305 1.958 -2.795) 4.118 1.428 ( -2.289 -6.395 -0.174) 6.795 1.462 ( 2.275 1.202 2.880) 3.861 1.577 ( -0.458 -0.756 -0.112) 0.891 1.616 ( 4.642 1.852 -1.514) 5.222 1.712 ( 0.131 0.201 0.991) 1.019 1.730 ( -0.751 -0.592 -1.576) 1.843 1.867 ( 1.426 -3.077 -2.550) 4.243 1.903 ( -1.808 2.558 -0.138) 3.136 1.949 ( 4.685 1.027 1.845) 5.139 2.076 ( 0.395 -2.703 -2.207) 3.512 2.151 ( -0.611 -0.034 0.520) 0.803 2.192 ( -6.820 0.362 -2.826) 7.391 2.238 ( 1.923 -1.553 2.153) 3.278 2.289 ( -3.151 -0.138 -0.560) 3.203 2.347 ( -6.435 3.326 0.783) 7.286 2.371 ( -2.257 0.030 -1.779) 2.873 2.419 ( -1.228 -0.548 3.754) 3.988 2.495 ( -1.892 -2.058 -1.328) 3.095 2.621 ( -2.537 0.501 1.390) 2.936 2.688 ( -6.235 -2.262 -0.415) 6.646 2.705 ( 0.514 5.045 0.326) 5.081 2.825 ( 0.427 2.455 1.052) 2.705 2.898 ( -2.027 1.814 -1.865) 3.298 2.921 ( -1.586 2.775 1.426) 3.500 2.965 ( -4.122 3.227 0.850) 5.304 3.036 ( -2.467 -0.690 -1.573) 3.006 3.060 ( -2.249 0.293 0.637) 2.356 3.117 ( 2.558 -2.349 -1.082) 3.638 3.163 ( 0.856 0.008 1.517) 1.741 3.215 ( -3.232 1.706 -1.924) 4.130 3.368 ( 0.877 0.357 -0.988) 1.368 3.410 ( 0.074 0.225 0.510) 0.562 3.474 ( 0.085 -2.347 0.657) 2.438 3.558 ( 4.306 -0.615 -0.259) 4.357 3.578 ( 0.234 -1.014 1.203) 1.591 3.637 ( -3.881 -2.157 -1.163) 4.590 3.752 ( -1.264 0.363 0.123) 1.321 3.789 ( -2.179 -1.733 -0.278) 2.798 3.834 ( 2.840 2.538 0.447) 3.835 4.033 ( 3.657 -2.222 -0.419) 4.300 4.120 ( 1.261 0.914 -0.173) 1.567 4.160 ( -0.404 1.524 1.033) 1.885 4.269 ( 4.424 0.685 0.272) 4.485 4.345 ( 3.448 -0.339 -0.961) 3.595 4.399 ( -0.413 0.913 -0.390) 1.076 4.445 ( 1.514 -1.647 0.521) 2.297 4.511 ( 0.791 -2.244 0.084) 2.381 4.558 ( 0.053 0.354 3.550) 3.568 4.620 ( -2.096 -1.920 0.489) 2.885 4.828 ( 5.274 -5.419 -7.106) 10.377 5.416 ( 0.532 -2.214 2.457) 3.350 5.536 ( 3.864 -1.552 3.926) 5.723 5.615 ( -0.270 0.695 -0.285) 0.798 5.804 ( 6.239 -3.407 -2.466) 7.524 ======================= Grid point 69 (37/44) ======================= q-point: (-0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -6.880 6.367 2.177) 9.623 0.633 ( -5.666 4.178 2.581) 7.499 0.723 ( 0.015 4.357 -3.362) 5.504 0.789 ( -1.356 4.057 -2.676) 5.046 0.900 ( -0.802 8.109 1.888) 8.365 0.980 ( -1.252 1.334 3.020) 3.530 1.003 ( 0.143 0.824 0.317) 0.894 1.113 ( -3.650 4.734 -0.093) 5.979 1.176 ( 2.612 -0.130 0.331) 2.636 1.313 ( -2.306 0.372 3.710) 4.384 1.325 ( -1.582 -4.255 -0.213) 4.545 1.373 ( 0.487 -1.382 -2.261) 2.694 1.410 ( -0.650 0.356 1.647) 1.807 1.477 ( -1.742 0.862 -3.127) 3.682 1.545 ( 2.034 1.046 -0.958) 2.480 1.640 ( -2.248 1.130 -1.748) 3.064 1.713 ( 3.806 1.845 -0.269) 4.238 1.805 ( 1.266 -1.605 -0.159) 2.050 1.860 ( -1.724 1.938 -0.633) 2.670 1.899 ( 4.584 -2.041 1.331) 5.191 1.991 ( -1.735 0.386 -1.725) 2.477 2.055 ( 0.539 -3.533 0.306) 3.587 2.098 ( -3.875 0.926 -1.191) 4.159 2.167 ( 0.521 -0.414 0.249) 0.711 2.218 ( -3.464 1.384 1.310) 3.953 2.253 ( -1.167 -3.415 -1.574) 3.937 2.284 ( 2.840 1.462 0.411) 3.221 2.354 ( 0.617 -0.516 0.129) 0.815 2.414 ( -0.615 -1.884 2.410) 3.120 2.457 ( -1.754 -1.502 -0.659) 2.402 2.564 ( -3.426 -1.554 -0.336) 3.777 2.586 ( -1.797 -1.694 -0.773) 2.588 2.698 ( -3.134 2.733 2.287) 4.746 2.800 ( -2.513 0.793 -1.190) 2.892 2.846 ( -2.929 2.585 0.166) 3.910 2.879 ( -1.182 4.698 2.113) 5.285 2.922 ( -6.605 0.590 -0.979) 6.703 2.959 ( 1.083 3.314 0.097) 3.488 3.060 ( 1.331 0.935 -0.094) 1.629 3.143 ( -0.538 3.381 -1.087) 3.592 3.167 ( 2.190 -2.165 -1.483) 3.418 3.193 ( -0.333 -0.437 0.575) 0.795 3.360 ( -0.932 -0.697 0.004) 1.164 3.414 ( -1.093 -0.031 0.065) 1.096 3.504 ( -2.061 0.044 -0.032) 2.062 3.516 ( 2.231 -0.270 1.318) 2.605 3.630 ( 2.287 -1.208 -0.636) 2.663 3.634 ( 1.571 -1.119 0.380) 1.966 3.715 ( -2.228 -0.507 -0.269) 2.301 3.767 ( -0.299 -2.110 0.403) 2.169 3.880 ( 1.051 2.539 0.860) 2.880 4.086 ( -1.608 -0.180 -3.234) 3.616 4.118 ( 2.085 -0.313 0.530) 2.174 4.166 ( 0.553 -0.502 0.869) 1.146 4.337 ( -2.979 -1.620 -0.165) 3.395 4.346 ( 1.496 -0.592 1.475) 2.183 4.404 ( 1.737 0.989 -0.157) 2.005 4.463 ( 0.643 -0.293 -0.234) 0.745 4.527 ( 1.403 1.014 -0.641) 1.846 4.583 ( -0.298 0.676 1.189) 1.400 4.621 ( 0.521 2.302 4.280) 4.888 4.866 ( 4.584 -3.216 -10.708) 12.083 5.452 ( 0.736 -3.241 3.822) 5.065 5.604 ( 0.160 -1.935 -0.807) 2.102 5.653 ( 2.581 -1.199 7.635) 8.149 5.905 ( 5.867 -6.511 -5.067) 10.124 ======================= Grid point 70 (38/44) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 3.410 3.033 3.785) 5.929 0.712 ( -1.623 4.444 0.432) 4.751 0.738 ( -1.415 1.230 -5.514) 5.824 0.799 ( 0.431 1.766 -4.902) 5.228 0.922 ( -2.097 0.464 1.574) 2.663 0.959 ( 3.220 -0.850 -1.350) 3.593 1.072 ( -4.554 -3.525 8.636) 10.380 1.152 ( -0.775 -0.558 3.245) 3.382 1.241 ( -1.683 6.277 1.248) 6.617 1.288 ( 3.992 4.075 -1.217) 5.833 1.345 ( -0.501 -1.938 -1.009) 2.242 1.374 ( 3.322 -0.017 -4.404) 5.516 1.413 ( 2.707 -0.672 4.238) 5.073 1.468 ( 0.351 0.280 2.659) 2.697 1.531 ( -2.340 0.576 -3.459) 4.215 1.573 ( -4.928 0.193 -7.448) 8.933 1.824 ( 3.680 -0.355 2.851) 4.668 1.875 ( 2.402 4.399 2.318) 5.523 1.898 ( -4.027 1.301 -2.739) 5.041 1.918 ( -0.637 4.022 -0.954) 4.182 1.989 ( 3.984 -1.985 2.294) 5.008 2.000 ( -0.998 -1.015 1.049) 1.769 2.072 ( -1.026 -2.170 -1.874) 3.045 2.088 ( -0.579 -1.845 -2.336) 3.032 2.126 ( 4.970 -3.876 1.007) 6.383 2.174 ( -4.612 -2.073 -1.359) 5.236 2.273 ( -2.969 -2.624 3.713) 5.430 2.341 ( 2.094 -1.199 -2.115) 3.208 2.417 ( 1.357 0.053 2.674) 2.999 2.463 ( -0.048 1.121 -0.921) 1.452 2.537 ( 2.562 0.068 -0.111) 2.565 2.548 ( -4.193 0.518 -1.470) 4.473 2.673 ( 0.100 0.109 4.047) 4.050 2.760 ( 0.456 0.328 -3.252) 3.300 2.845 ( -0.898 1.087 -0.505) 1.497 2.855 ( 0.859 0.045 -1.149) 1.435 2.980 ( -0.028 2.273 2.802) 3.608 3.019 ( 0.336 1.433 -0.684) 1.623 3.115 ( 1.142 0.730 1.657) 2.140 3.150 ( -0.235 -0.837 -0.427) 0.969 3.176 ( -0.531 0.777 -1.148) 1.484 3.185 ( -0.348 0.471 -0.913) 1.085 3.357 ( 0.973 0.272 0.688) 1.223 3.376 ( -1.045 0.031 -0.863) 1.355 3.504 ( -0.442 -0.087 3.614) 3.642 3.578 ( -0.354 -0.441 -2.599) 2.660 3.617 ( -0.286 -0.212 1.990) 2.021 3.664 ( 1.071 0.171 -1.381) 1.756 3.672 ( 1.775 -0.680 0.731) 2.037 3.699 ( -1.590 -1.829 -0.896) 2.584 3.950 ( 0.903 2.009 2.777) 3.544 4.015 ( -2.214 -0.159 -2.671) 3.473 4.166 ( 1.630 -0.160 0.924) 1.880 4.167 ( -2.531 0.796 0.740) 2.755 4.289 ( 1.071 -1.016 0.087) 1.479 4.302 ( 0.948 -1.284 -1.044) 1.907 4.506 ( -0.319 1.700 -0.323) 1.760 4.510 ( 0.811 3.235 -0.668) 3.401 4.554 ( 0.176 -0.500 0.337) 0.628 4.561 ( -0.785 -1.021 -0.445) 1.362 4.682 ( -0.715 0.284 3.571) 3.653 4.796 ( 1.458 -3.069 -6.247) 7.111 5.413 ( -1.646 -2.207 8.484) 8.920 5.579 ( 1.564 -0.195 -4.769) 5.022 5.720 ( -1.297 1.034 2.983) 3.413 5.809 ( 0.611 -3.528 -3.882) 5.281 ======================= Grid point 71 (39/44) ======================= q-point: ( 0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.191 1.050 -3.010) 3.194 0.745 ( 3.957 5.838 -0.851) 7.104 0.779 ( 4.530 1.564 3.714) 6.063 0.846 ( 5.374 -0.970 -4.362) 6.989 0.924 ( 2.806 1.457 2.141) 3.818 0.998 ( -1.528 1.580 3.739) 4.337 1.040 ( -1.120 -2.018 0.875) 2.469 1.170 ( -0.892 -2.982 4.286) 5.297 1.186 ( -3.354 5.356 0.844) 6.375 1.297 ( -0.262 5.525 -4.650) 7.226 1.334 ( -0.059 -2.815 -0.563) 2.871 1.393 ( 1.057 -1.116 -1.822) 2.384 1.455 ( -0.582 -1.652 -5.902) 6.156 1.479 ( -0.020 1.068 0.635) 1.242 1.529 ( 2.992 1.839 2.776) 4.477 1.561 ( 4.157 -1.300 4.959) 6.600 1.727 ( -7.385 -0.786 -1.671) 7.612 1.874 ( -3.949 2.483 -2.908) 5.497 1.893 ( 1.577 0.334 1.821) 2.432 1.911 ( -0.547 2.737 0.618) 2.859 1.975 ( -0.987 1.863 -2.062) 2.949 2.035 ( -3.993 -4.905 -4.654) 7.852 2.086 ( 2.786 -0.133 1.357) 3.101 2.124 ( 4.141 -2.153 0.129) 4.669 2.146 ( 7.060 0.529 1.936) 7.340 2.218 ( 0.595 -3.032 1.902) 3.628 2.291 ( 2.493 1.264 2.364) 3.661 2.377 ( 0.124 0.759 -0.492) 0.913 2.409 ( 1.102 -1.576 0.106) 1.926 2.467 ( 1.757 -0.547 -1.757) 2.544 2.504 ( 2.049 -0.851 -2.341) 3.225 2.551 ( 1.310 -0.225 2.498) 2.829 2.746 ( 2.529 0.228 2.151) 3.328 2.805 ( 4.233 0.345 -1.921) 4.661 2.876 ( 3.752 2.267 -0.076) 4.385 2.914 ( 5.447 -1.031 -0.298) 5.552 2.992 ( -0.417 2.259 1.133) 2.561 3.021 ( 0.531 1.576 -0.668) 1.792 3.090 ( -3.756 0.047 -1.039) 3.897 3.136 ( -1.340 -0.091 -0.315) 1.379 3.167 ( 0.206 1.288 0.588) 1.431 3.183 ( 0.932 -0.245 0.134) 0.973 3.356 ( 0.238 -0.095 -0.781) 0.822 3.407 ( 2.222 -0.154 1.416) 2.639 3.499 ( -1.723 0.571 0.899) 2.026 3.533 ( -2.140 -1.286 -0.959) 2.675 3.598 ( -2.200 0.178 0.854) 2.366 3.615 ( -2.531 -0.723 -0.273) 2.646 3.696 ( 1.673 -0.790 -0.582) 1.940 3.741 ( 2.267 -0.987 -0.182) 2.480 3.955 ( -1.964 1.783 -0.475) 2.695 4.038 ( 4.478 0.900 2.102) 5.028 4.092 ( -4.411 -0.987 0.195) 4.524 4.167 ( -1.595 0.403 0.883) 1.867 4.312 ( 1.795 -0.382 -1.061) 2.120 4.379 ( 4.617 -1.327 -0.729) 4.859 4.422 ( -3.662 0.209 0.217) 3.675 4.451 ( -4.919 0.481 -1.125) 5.069 4.560 ( -0.548 2.074 0.148) 2.151 4.612 ( 1.762 1.194 0.111) 2.132 4.647 ( -4.921 -1.138 3.739) 6.284 4.741 ( -2.242 -3.649 -5.825) 7.230 5.427 ( -2.584 -1.145 7.285) 7.814 5.563 ( 0.954 -0.686 -6.333) 6.441 5.687 ( -4.131 -0.141 3.735) 5.571 5.769 ( -2.084 -2.014 -2.512) 3.835 ======================= Grid point 72 (40/44) ======================= q-point: ( 0.29 0.43 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 2.025 1.509 -1.680) 3.033 0.835 ( 5.028 3.178 -0.528) 5.972 0.848 ( 1.963 -0.154 -2.766) 3.395 0.870 ( -2.501 -0.661 3.723) 4.534 0.962 ( 1.679 3.221 -0.031) 3.632 0.999 ( -0.780 5.906 0.057) 5.958 1.080 ( 2.007 -0.102 1.336) 2.413 1.153 ( -0.267 2.929 1.322) 3.225 1.172 ( -0.213 -3.697 3.487) 5.086 1.294 ( 1.561 1.676 -0.279) 2.308 1.323 ( -0.619 -1.927 -1.513) 2.527 1.353 ( -1.884 -0.280 -2.368) 3.039 1.411 ( -1.901 -2.974 -1.103) 3.698 1.543 ( 1.771 1.184 -1.215) 2.452 1.569 ( 2.810 -0.343 -0.208) 2.838 1.592 ( -1.738 -2.596 1.362) 3.408 1.700 ( -0.297 1.386 2.733) 3.079 1.742 ( -3.693 -2.841 0.904) 4.746 1.793 ( -4.934 1.660 -4.593) 6.942 1.962 ( -2.098 3.016 2.078) 4.221 1.977 ( 1.740 0.158 0.536) 1.827 2.016 ( 1.294 -1.892 -2.125) 3.126 2.123 ( 1.127 0.521 0.399) 1.304 2.163 ( 1.798 -1.168 0.322) 2.168 2.186 ( 2.512 -1.275 2.337) 3.660 2.317 ( 0.603 2.423 0.200) 2.504 2.350 ( 1.648 -0.711 -1.632) 2.426 2.438 ( 9.071 2.944 1.194) 9.612 2.462 ( 3.995 0.178 -0.465) 4.026 2.505 ( 3.886 -0.120 -3.518) 5.243 2.598 ( 6.787 -3.458 0.405) 7.628 2.639 ( 5.015 -0.170 1.543) 5.249 2.791 ( 1.613 1.534 0.843) 2.380 2.862 ( 2.151 0.166 -2.190) 3.074 2.955 ( 0.969 2.778 -0.218) 2.950 2.971 ( 0.082 2.059 0.331) 2.087 2.998 ( -2.272 0.340 -0.067) 2.298 3.022 ( 3.082 -0.874 0.826) 3.308 3.033 ( 0.424 -1.319 0.351) 1.429 3.107 ( -0.132 0.181 -1.744) 1.758 3.184 ( -0.172 0.961 3.221) 3.366 3.213 ( 2.331 0.187 -1.770) 2.933 3.356 ( -0.088 -0.146 -0.134) 0.217 3.428 ( -0.318 1.205 -0.656) 1.408 3.471 ( -1.675 -1.653 -1.793) 2.959 3.529 ( 1.415 -1.303 2.308) 3.004 3.558 ( -1.039 -0.194 1.495) 1.831 3.582 ( -0.444 -0.677 -0.955) 1.252 3.736 ( 1.991 -0.323 1.513) 2.522 3.772 ( 1.370 -0.364 -0.988) 1.727 3.904 ( -3.146 2.625 0.019) 4.097 3.979 ( -4.895 -2.727 -1.616) 5.832 4.134 ( -1.388 0.993 0.264) 1.727 4.152 ( 2.905 0.229 2.526) 3.857 4.308 ( -3.677 0.067 -0.081) 3.679 4.336 ( -4.736 1.841 0.175) 5.084 4.373 ( 0.578 -0.545 0.178) 0.814 4.472 ( -3.346 -1.866 -0.288) 3.842 4.498 ( 1.491 0.951 -0.720) 1.910 4.553 ( -5.406 -1.008 1.614) 5.731 4.620 ( -1.467 -0.650 -1.390) 2.123 4.672 ( -1.029 -3.518 -2.154) 4.251 5.414 ( -2.252 0.920 3.876) 4.576 5.532 ( -0.394 -3.005 -5.370) 6.166 5.635 ( -2.460 1.737 2.629) 3.998 5.707 ( -3.094 -1.799 0.045) 3.580 ======================= Grid point 73 (41/44) ======================= q-point: ( 0.43 0.43 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 2.738 1.255 -1.292) 3.277 0.741 ( -4.700 -0.137 -0.194) 4.706 0.921 ( 1.865 2.420 -0.640) 3.122 0.957 ( -0.625 0.223 -1.547) 1.683 0.962 ( -0.867 2.272 1.275) 2.746 0.989 ( 4.555 0.707 -0.324) 4.621 1.067 ( -0.774 6.472 2.274) 6.903 1.181 ( 1.808 3.900 -1.632) 4.598 1.215 ( -0.153 -4.515 4.501) 6.377 1.238 ( -3.961 -2.733 0.038) 4.812 1.298 ( -0.513 -2.640 -1.663) 3.162 1.365 ( -0.669 -2.136 -1.680) 2.799 1.426 ( 4.682 2.267 3.497) 6.268 1.516 ( -2.026 0.654 0.248) 2.144 1.580 ( 0.322 -0.021 -2.019) 2.044 1.597 ( -1.483 -0.218 -2.598) 3.000 1.641 ( 0.187 -4.011 -0.370) 4.033 1.741 ( 0.223 0.457 0.006) 0.509 1.762 ( -0.382 -1.147 0.537) 1.322 1.837 ( -5.762 0.098 0.742) 5.810 2.036 ( 3.507 -0.013 -1.656) 3.878 2.103 ( 4.205 1.906 2.038) 5.047 2.130 ( -1.795 -0.718 -0.966) 2.161 2.179 ( 1.535 -1.051 3.788) 4.220 2.248 ( -0.883 1.330 1.318) 2.070 2.320 ( -0.627 -2.449 -0.949) 2.700 2.356 ( 2.342 -0.088 1.000) 2.549 2.520 ( 1.002 0.798 -4.345) 4.530 2.557 ( 4.382 1.269 -0.078) 4.563 2.625 ( 6.018 5.096 0.384) 7.895 2.690 ( 2.034 -0.015 -0.584) 2.116 2.713 ( -0.025 1.083 -1.424) 1.789 2.825 ( 0.083 1.678 -0.969) 1.939 2.852 ( 1.181 0.204 -0.646) 1.362 2.915 ( -0.600 -0.273 1.899) 2.010 2.969 ( -0.986 -0.928 -0.719) 1.533 3.014 ( 0.726 -0.475 -0.273) 0.909 3.049 ( 1.426 1.533 0.466) 2.145 3.082 ( 0.177 -1.107 0.320) 1.166 3.099 ( 1.018 0.523 -0.092) 1.148 3.187 ( -2.620 0.012 5.245) 5.863 3.258 ( 4.083 0.813 -4.156) 5.882 3.373 ( 1.969 0.099 0.544) 2.045 3.406 ( -1.145 -0.218 0.343) 1.215 3.440 ( -1.547 -0.842 -0.186) 1.771 3.479 ( -2.742 -0.078 -1.159) 2.978 3.592 ( 3.415 0.384 -1.447) 3.729 3.638 ( 0.463 -1.481 0.827) 1.758 3.768 ( 0.803 0.327 0.668) 1.095 3.785 ( 0.792 -0.872 0.911) 1.489 3.863 ( -0.103 0.568 0.335) 0.668 3.890 ( -3.609 -1.981 0.601) 4.161 4.121 ( 0.916 0.968 -0.225) 1.352 4.198 ( -3.449 1.176 -0.116) 3.646 4.217 ( 0.345 -0.206 -0.244) 0.470 4.250 ( -4.464 1.053 1.900) 4.965 4.363 ( -0.873 -1.696 -0.287) 1.929 4.384 ( -2.875 -0.360 0.586) 2.956 4.497 ( -2.123 1.106 0.633) 2.476 4.558 ( 0.302 -3.791 -4.672) 6.024 4.566 ( 1.775 -2.347 1.462) 3.286 4.656 ( -0.549 -1.463 -0.162) 1.571 5.401 ( -1.127 1.236 2.154) 2.727 5.480 ( -0.985 -1.310 -3.804) 4.142 5.636 ( 0.826 0.478 1.037) 1.409 5.658 ( -2.066 -1.237 1.135) 2.662 ======================= Grid point 74 (42/44) ======================= q-point: (-0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -2.431 1.467 -0.459) 2.876 0.735 ( 2.416 -0.419 0.271) 2.467 0.892 ( -2.015 0.219 0.597) 2.113 0.938 ( -2.093 3.103 -0.131) 3.746 0.969 ( 0.402 0.055 -0.074) 0.412 1.006 ( 0.736 1.083 -0.496) 1.401 1.114 ( -1.653 6.219 0.709) 6.474 1.163 ( 1.405 6.892 -0.895) 7.090 1.198 ( -2.022 -1.685 2.571) 3.679 1.277 ( 0.726 -3.411 -1.792) 3.921 1.293 ( 4.343 -4.531 3.268) 7.076 1.336 ( -0.054 -5.747 -2.968) 6.468 1.455 ( -3.183 2.728 1.954) 4.625 1.533 ( 0.244 1.510 1.585) 2.203 1.566 ( -1.677 -0.147 -2.378) 2.913 1.576 ( 2.385 1.632 -3.457) 4.506 1.655 ( -0.660 -0.668 0.260) 0.974 1.720 ( 5.706 -4.330 0.880) 7.217 1.769 ( -2.593 -0.429 -0.583) 2.692 1.833 ( 4.320 -0.805 1.358) 4.599 2.027 ( -4.882 1.011 -0.555) 5.017 2.099 ( 2.755 -0.158 0.612) 2.827 2.164 ( -4.855 0.812 -2.177) 5.382 2.203 ( 1.180 0.629 1.807) 2.247 2.251 ( 0.045 -2.043 3.787) 4.304 2.305 ( 2.011 -0.202 -1.271) 2.388 2.408 ( -0.532 -0.487 3.000) 3.086 2.439 ( -4.767 -0.163 -5.624) 7.374 2.593 ( -5.420 4.053 1.522) 6.937 2.609 ( -5.672 1.337 -3.466) 6.780 2.653 ( 0.050 1.363 2.809) 3.123 2.713 ( -0.584 0.386 -1.257) 1.439 2.832 ( -2.683 1.763 -0.570) 3.260 2.847 ( 0.771 1.924 -0.885) 2.254 2.919 ( 0.918 -0.628 1.665) 2.002 2.985 ( 2.355 -1.216 -1.413) 3.003 3.016 ( -1.251 -0.232 -1.054) 1.652 3.050 ( 0.945 1.526 0.145) 1.801 3.088 ( -1.498 -0.404 -0.287) 1.578 3.098 ( -1.149 -0.691 0.407) 1.401 3.150 ( -3.753 0.360 5.118) 6.357 3.291 ( 1.174 0.556 -3.604) 3.831 3.387 ( -1.405 0.521 -0.379) 1.546 3.400 ( 0.038 -0.141 0.968) 0.979 3.447 ( 0.428 -0.993 -1.430) 1.793 3.457 ( 3.696 -0.737 0.793) 3.851 3.555 ( -4.162 -0.571 1.233) 4.379 3.676 ( 2.821 0.171 -2.086) 3.513 3.759 ( -3.656 -1.341 1.314) 4.110 3.803 ( 0.324 0.370 0.097) 0.501 3.840 ( -0.591 0.126 1.239) 1.379 3.920 ( 3.948 -1.447 -0.700) 4.263 4.131 ( -0.511 1.059 -0.937) 1.504 4.188 ( 4.541 0.444 0.655) 4.609 4.197 ( -1.086 1.042 1.155) 1.897 4.275 ( 3.556 0.115 0.256) 3.567 4.366 ( 0.426 -1.117 0.118) 1.202 4.387 ( 3.081 -1.502 0.227) 3.435 4.452 ( -1.774 -0.615 1.805) 2.605 4.542 ( 1.509 -0.268 -2.741) 3.140 4.609 ( -0.901 -0.435 0.373) 1.068 4.655 ( 2.337 -4.379 -1.485) 5.181 5.392 ( -1.691 -0.015 2.791) 3.263 5.465 ( 1.901 -0.022 -2.806) 3.389 5.642 ( 0.001 0.973 0.570) 1.128 5.674 ( 2.427 -1.736 0.149) 2.988 ======================= Grid point 75 (43/44) ======================= q-point: (-0.29 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.116 1.307 -1.324) 1.864 0.780 ( 0.331 -0.708 3.111) 3.207 0.837 ( -6.725 2.607 -0.874) 7.266 0.867 ( -1.523 0.796 0.858) 1.920 0.981 ( -0.110 2.934 1.113) 3.140 1.036 ( 1.653 3.801 -3.202) 5.238 1.068 ( -0.620 3.132 1.724) 3.629 1.168 ( 0.021 5.555 1.601) 5.781 1.198 ( -2.808 -6.753 2.147) 7.622 1.295 ( -1.086 -1.039 1.169) 1.904 1.326 ( 0.891 -1.365 -3.244) 3.630 1.333 ( 0.459 -0.831 -1.891) 2.116 1.432 ( -2.312 0.643 -3.376) 4.142 1.479 ( 1.281 -0.159 2.933) 3.205 1.558 ( 1.448 -0.829 0.906) 1.899 1.623 ( 1.786 -2.202 0.562) 2.890 1.712 ( 2.127 1.057 2.681) 3.582 1.737 ( 3.232 1.585 -3.400) 4.952 1.815 ( 1.728 -1.612 -2.504) 3.443 1.944 ( -1.464 -0.734 2.010) 2.592 1.968 ( 6.102 1.471 1.279) 6.406 2.041 ( -3.950 0.069 -2.969) 4.942 2.144 ( 0.468 -1.289 0.583) 1.490 2.175 ( -4.106 -0.408 -2.330) 4.738 2.235 ( -4.661 1.680 -0.321) 4.965 2.289 ( -1.701 -2.226 1.584) 3.218 2.347 ( 0.084 1.386 -0.704) 1.557 2.402 ( -4.970 -0.196 3.966) 6.361 2.453 ( -7.203 2.431 -1.255) 7.705 2.465 ( -4.432 -0.130 -0.735) 4.495 2.608 ( -6.020 -2.240 -0.045) 6.423 2.654 ( -4.302 -0.363 0.552) 4.353 2.785 ( -1.386 2.429 1.499) 3.172 2.841 ( -0.591 -0.291 -1.783) 1.901 2.955 ( -2.771 2.437 -0.214) 3.697 2.986 ( 2.478 3.049 0.491) 3.959 3.014 ( -2.749 1.022 -0.777) 3.034 3.032 ( -1.237 0.191 -0.720) 1.444 3.045 ( -1.852 -1.256 1.101) 2.494 3.058 ( 0.687 -2.483 -0.291) 2.593 3.168 ( 1.413 0.150 2.168) 2.592 3.244 ( -2.821 0.776 -1.607) 3.338 3.366 ( -0.860 -0.431 -1.139) 1.491 3.411 ( 0.218 0.143 1.080) 1.110 3.448 ( 2.135 -0.429 -0.001) 2.177 3.547 ( 4.451 -0.454 0.192) 4.479 3.560 ( 1.579 -0.499 0.771) 1.827 3.601 ( -5.585 -0.932 -1.184) 5.785 3.744 ( -0.743 -0.579 1.412) 1.697 3.770 ( -2.666 -0.304 -1.232) 2.953 3.889 ( 3.666 2.695 0.753) 4.612 3.974 ( 2.458 -3.100 -1.012) 4.083 4.145 ( 1.675 1.189 -0.103) 2.056 4.177 ( -0.983 -0.187 0.561) 1.147 4.302 ( 4.429 1.973 0.521) 4.877 4.342 ( 2.041 0.638 -0.408) 2.177 4.364 ( -0.236 -1.178 1.319) 1.784 4.434 ( 0.405 -4.148 0.726) 4.231 4.506 ( 4.646 4.997 -0.899) 6.882 4.569 ( 2.493 -0.013 1.348) 2.833 4.598 ( 1.450 -0.770 -0.947) 1.896 4.697 ( 3.387 -5.681 -3.199) 7.347 5.380 ( -1.884 -0.994 4.749) 5.205 5.506 ( 3.446 -0.810 -1.829) 3.985 5.663 ( 1.846 3.089 -0.154) 3.602 5.732 ( 3.697 -3.388 -1.137) 5.142 ======================= Grid point 76 (44/44) ======================= q-point: (-0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -2.611 3.121 -2.872) 4.981 0.696 ( -2.651 2.338 2.030) 4.076 0.804 ( -0.960 0.930 0.248) 1.359 0.840 ( -1.143 2.276 -0.569) 2.609 0.947 ( -2.079 1.168 1.849) 3.018 1.033 ( -6.985 -0.076 -3.989) 8.044 1.067 ( 1.191 2.351 2.886) 3.909 1.157 ( -1.171 -3.971 3.041) 5.137 1.192 ( 1.555 2.999 3.776) 5.066 1.249 ( 1.304 4.252 -2.447) 5.076 1.320 ( 0.816 -1.459 -0.888) 1.893 1.358 ( 0.384 -2.839 0.151) 2.869 1.389 ( -1.056 -0.426 0.026) 1.139 1.526 ( -1.037 2.819 -0.997) 3.165 1.560 ( -0.964 -0.039 -1.540) 1.817 1.656 ( 3.594 -0.548 0.192) 3.641 1.747 ( -0.493 1.052 -4.579) 4.724 1.826 ( 1.921 2.858 0.940) 3.570 1.846 ( 6.345 -0.121 2.448) 6.802 1.939 ( 2.193 -3.612 2.971) 5.166 1.950 ( -1.408 0.412 -2.838) 3.195 2.005 ( -4.188 1.757 -1.788) 4.881 2.117 ( -3.467 0.070 -1.486) 3.773 2.141 ( -0.311 -0.435 0.246) 0.588 2.177 ( -2.872 -1.461 -1.183) 3.432 2.236 ( -4.200 -2.458 0.250) 4.873 2.305 ( -2.179 -1.047 2.844) 3.732 2.316 ( -1.074 0.030 2.211) 2.458 2.416 ( 2.244 1.716 0.892) 2.962 2.439 ( -1.808 -0.547 -1.388) 2.344 2.490 ( -1.584 -3.452 -0.608) 3.846 2.595 ( -1.699 0.789 -0.924) 2.089 2.737 ( -5.513 1.033 3.006) 6.364 2.802 ( -1.467 -0.234 -2.336) 2.768 2.887 ( -3.037 1.021 -0.635) 3.266 2.929 ( -6.224 0.286 -1.012) 6.312 2.971 ( -1.207 3.206 2.325) 4.140 3.016 ( 0.156 1.141 -0.247) 1.178 3.064 ( 2.943 0.239 0.364) 2.975 3.122 ( 2.948 -1.637 0.121) 3.374 3.192 ( 0.076 0.739 0.066) 0.746 3.198 ( -0.845 0.814 -1.242) 1.709 3.346 ( -0.310 -0.416 -0.099) 0.528 3.416 ( -1.562 0.097 0.955) 1.833 3.498 ( -2.124 -0.184 0.861) 2.299 3.523 ( 4.987 0.379 -0.504) 5.026 3.598 ( 0.694 -0.944 0.795) 1.416 3.627 ( 3.272 -0.272 -0.762) 3.371 3.701 ( -3.084 -0.570 -1.113) 3.328 3.733 ( -1.061 -0.839 0.475) 1.434 3.933 ( 0.321 2.589 0.926) 2.768 4.033 ( 2.642 -3.236 1.207) 4.348 4.147 ( -1.218 0.500 -1.928) 2.334 4.177 ( 0.803 1.641 0.640) 1.936 4.303 ( -2.251 -0.356 -0.777) 2.408 4.331 ( -2.462 -1.303 1.677) 3.251 4.431 ( 4.054 1.275 -0.201) 4.254 4.455 ( 4.324 -0.632 -1.113) 4.510 4.577 ( 0.030 3.085 -1.223) 3.319 4.603 ( -0.110 1.139 0.874) 1.440 4.634 ( 1.739 -0.616 3.329) 3.806 4.763 ( 5.682 -4.975 -5.802) 9.524 5.387 ( -1.479 -1.985 7.134) 7.551 5.559 ( 3.003 -0.921 -2.428) 3.970 5.702 ( 1.526 3.161 0.820) 3.605 5.792 ( 3.337 -4.259 -2.919) 6.148 =================== 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 3/9702 10.0 15.212 11.741 13.357 0.000 -0.830 0.000 3/9702 20.0 4.605 3.338 3.941 0.000 -0.250 0.000 3/9702 30.0 2.516 1.774 2.076 0.000 -0.120 0.000 3/9702 40.0 1.726 1.198 1.390 0.000 -0.073 0.000 3/9702 50.0 1.326 0.910 1.053 0.000 -0.053 0.000 3/9702 60.0 1.086 0.740 0.855 0.000 -0.042 0.000 3/9702 70.0 0.924 0.627 0.726 0.000 -0.036 0.000 3/9702 80.0 0.808 0.546 0.633 0.000 -0.032 0.000 3/9702 90.0 0.719 0.484 0.563 0.000 -0.029 0.000 3/9702 100.0 0.648 0.436 0.507 0.000 -0.026 0.000 3/9702 110.0 0.591 0.397 0.462 0.000 -0.024 0.000 3/9702 120.0 0.543 0.364 0.425 0.000 -0.023 0.000 3/9702 130.0 0.502 0.337 0.393 0.000 -0.021 0.000 3/9702 140.0 0.467 0.313 0.366 0.000 -0.020 0.000 3/9702 150.0 0.437 0.292 0.342 0.000 -0.019 0.000 3/9702 160.0 0.410 0.274 0.322 0.000 -0.018 0.000 3/9702 170.0 0.387 0.259 0.303 0.000 -0.017 0.000 3/9702 180.0 0.366 0.244 0.287 0.000 -0.016 0.000 3/9702 190.0 0.347 0.232 0.272 0.000 -0.015 0.000 3/9702 200.0 0.330 0.220 0.259 0.000 -0.014 0.000 3/9702 210.0 0.314 0.210 0.247 0.000 -0.014 0.000 3/9702 220.0 0.300 0.201 0.236 0.000 -0.013 0.000 3/9702 230.0 0.287 0.192 0.226 0.000 -0.013 0.000 3/9702 240.0 0.276 0.184 0.217 0.000 -0.012 0.000 3/9702 250.0 0.265 0.177 0.208 0.000 -0.012 0.000 3/9702 260.0 0.255 0.170 0.200 0.000 -0.011 0.000 3/9702 270.0 0.245 0.164 0.193 0.000 -0.011 0.000 3/9702 280.0 0.237 0.158 0.186 0.000 -0.011 0.000 3/9702 290.0 0.229 0.153 0.180 0.000 -0.010 0.000 3/9702 300.0 0.221 0.148 0.174 0.000 -0.010 0.000 3/9702 310.0 0.214 0.143 0.168 0.000 -0.010 0.000 3/9702 320.0 0.207 0.138 0.163 0.000 -0.009 0.000 3/9702 330.0 0.201 0.134 0.158 0.000 -0.009 0.000 3/9702 340.0 0.195 0.130 0.154 0.000 -0.009 0.000 3/9702 350.0 0.190 0.127 0.149 0.000 -0.009 0.000 3/9702 360.0 0.185 0.123 0.145 0.000 -0.008 0.000 3/9702 370.0 0.180 0.120 0.141 0.000 -0.008 0.000 3/9702 380.0 0.175 0.117 0.138 0.000 -0.008 0.000 3/9702 390.0 0.170 0.114 0.134 0.000 -0.008 0.000 3/9702 400.0 0.166 0.111 0.131 0.000 -0.008 0.000 3/9702 410.0 0.162 0.108 0.128 0.000 -0.007 0.000 3/9702 420.0 0.158 0.106 0.125 0.000 -0.007 0.000 3/9702 430.0 0.155 0.103 0.122 0.000 -0.007 0.000 3/9702 440.0 0.151 0.101 0.119 0.000 -0.007 0.000 3/9702 450.0 0.148 0.099 0.116 0.000 -0.007 0.000 3/9702 460.0 0.145 0.096 0.114 0.000 -0.007 0.000 3/9702 470.0 0.142 0.094 0.111 0.000 -0.006 0.000 3/9702 480.0 0.139 0.092 0.109 0.000 -0.006 0.000 3/9702 490.0 0.136 0.091 0.107 0.000 -0.006 0.000 3/9702 500.0 0.133 0.089 0.105 0.000 -0.006 0.000 3/9702 510.0 0.131 0.087 0.103 0.000 -0.006 0.000 3/9702 520.0 0.128 0.085 0.101 0.000 -0.006 0.000 3/9702 530.0 0.126 0.084 0.099 0.000 -0.006 0.000 3/9702 540.0 0.123 0.082 0.097 0.000 -0.006 0.000 3/9702 550.0 0.121 0.081 0.095 0.000 -0.006 0.000 3/9702 560.0 0.119 0.079 0.094 0.000 -0.005 0.000 3/9702 570.0 0.117 0.078 0.092 0.000 -0.005 0.000 3/9702 580.0 0.115 0.077 0.090 0.000 -0.005 0.000 3/9702 590.0 0.113 0.075 0.089 0.000 -0.005 0.000 3/9702 600.0 0.111 0.074 0.087 0.000 -0.005 0.000 3/9702 610.0 0.109 0.073 0.086 0.000 -0.005 0.000 3/9702 620.0 0.107 0.072 0.085 0.000 -0.005 0.000 3/9702 630.0 0.106 0.071 0.083 0.000 -0.005 0.000 3/9702 640.0 0.104 0.069 0.082 0.000 -0.005 0.000 3/9702 650.0 0.103 0.068 0.081 0.000 -0.005 0.000 3/9702 660.0 0.101 0.067 0.080 0.000 -0.005 0.000 3/9702 670.0 0.099 0.066 0.078 0.000 -0.005 0.000 3/9702 680.0 0.098 0.065 0.077 0.000 -0.004 0.000 3/9702 690.0 0.097 0.064 0.076 0.000 -0.004 0.000 3/9702 700.0 0.095 0.063 0.075 0.000 -0.004 0.000 3/9702 710.0 0.094 0.063 0.074 0.000 -0.004 0.000 3/9702 720.0 0.093 0.062 0.073 0.000 -0.004 0.000 3/9702 730.0 0.091 0.061 0.072 0.000 -0.004 0.000 3/9702 740.0 0.090 0.060 0.071 0.000 -0.004 0.000 3/9702 750.0 0.089 0.059 0.070 0.000 -0.004 0.000 3/9702 760.0 0.088 0.058 0.069 0.000 -0.004 0.000 3/9702 770.0 0.087 0.058 0.068 0.000 -0.004 0.000 3/9702 780.0 0.085 0.057 0.067 0.000 -0.004 0.000 3/9702 790.0 0.084 0.056 0.066 0.000 -0.004 0.000 3/9702 800.0 0.083 0.056 0.066 0.000 -0.004 0.000 3/9702 810.0 0.082 0.055 0.065 0.000 -0.004 0.000 3/9702 820.0 0.081 0.054 0.064 0.000 -0.004 0.000 3/9702 830.0 0.080 0.054 0.063 0.000 -0.004 0.000 3/9702 840.0 0.079 0.053 0.063 0.000 -0.004 0.000 3/9702 850.0 0.078 0.052 0.062 0.000 -0.004 0.000 3/9702 860.0 0.078 0.052 0.061 0.000 -0.004 0.000 3/9702 870.0 0.077 0.051 0.060 0.000 -0.004 0.000 3/9702 880.0 0.076 0.051 0.060 0.000 -0.003 0.000 3/9702 890.0 0.075 0.050 0.059 0.000 -0.003 0.000 3/9702 900.0 0.074 0.049 0.058 0.000 -0.003 0.000 3/9702 910.0 0.073 0.049 0.058 0.000 -0.003 0.000 3/9702 920.0 0.073 0.048 0.057 0.000 -0.003 0.000 3/9702 930.0 0.072 0.048 0.056 0.000 -0.003 0.000 3/9702 940.0 0.071 0.047 0.056 0.000 -0.003 0.000 3/9702 950.0 0.070 0.047 0.055 0.000 -0.003 0.000 3/9702 960.0 0.069 0.046 0.055 0.000 -0.003 0.000 3/9702 970.0 0.069 0.046 0.054 0.000 -0.003 0.000 3/9702 980.0 0.068 0.045 0.054 0.000 -0.003 0.000 3/9702 990.0 0.067 0.045 0.053 0.000 -0.003 0.000 3/9702 1000.0 0.067 0.044 0.053 0.000 -0.003 0.000 3/9702 Thermal conductivity related properties were written into "kappa-m773.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:41:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|