----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:58:19]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.402481070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.668736240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.524652560000002 Atomic positions (fractional): *1 La 0.14906884248439 0.94833635028759 0.10957563741303 138.905 2 La 0.35093115751561 0.05166364971241 0.60957563741303 138.905 *3 La 0.72134596969391 0.75000000000000 0.02915783465345 138.905 4 La 0.77865403030609 0.25000000000000 0.52915783465345 138.905 5 La 0.27865403030608 0.25000000000000 0.97084216534655 138.905 6 La 0.85093115751561 0.44833635028759 0.89042436258697 138.905 7 La 0.85093115751561 0.05166364971241 0.89042436258697 138.905 *8 La 0.41067625588324 0.25000000000000 0.33959364238193 138.905 9 La 0.22134596969392 0.75000000000000 0.47084216534655 138.905 10 La 0.64906884248439 0.94833635028759 0.39042436258697 138.905 11 La 0.58932374411676 0.75000000000000 0.66040635761807 138.905 12 La 0.08932374411676 0.75000000000000 0.83959364238193 138.905 13 La 0.35093115751561 0.44833635028759 0.60957563741303 138.905 14 La 0.14906884248439 0.55166364971241 0.10957563741303 138.905 15 La 0.91067625588324 0.25000000000000 0.16040635761807 138.905 16 La 0.64906884248439 0.55166364971241 0.39042436258697 138.905 *17 Te 0.43157380870633 0.57570378009939 0.86524745502570 127.600 18 Te 0.56842619129367 0.07570378009939 0.13475254497430 127.600 19 Te 0.93157380870633 0.57570378009939 0.63475254497430 127.600 *20 Te 0.92190029828533 0.75000000000000 0.26805657588671 127.600 21 Te 0.06842619129367 0.42429621990061 0.36524745502570 127.600 22 Te 0.43157380870633 0.92429621990061 0.86524745502570 127.600 23 Te 0.57809970171467 0.25000000000000 0.76805657588671 127.600 24 Te 0.06842619129367 0.07570378009939 0.36524745502570 127.600 25 Te 0.56842619129367 0.42429621990061 0.13475254497430 127.600 26 Te 0.07809970171467 0.25000000000000 0.73194342411329 127.600 27 Te 0.93157380870633 0.92429621990061 0.63475254497430 127.600 28 Te 0.42190029828533 0.75000000000000 0.23194342411329 127.600 *29 N 0.55461664351001 0.37833488141425 0.46557354326104 14.007 30 N 0.05461664351001 0.12166511858575 0.03442645673896 14.007 31 N 0.94538335648999 0.62166511858575 0.96557354326104 14.007 32 N 0.44538335648999 0.62166511858575 0.53442645673896 14.007 33 N 0.94538335648999 0.87833488141425 0.96557354326104 14.007 34 N 0.44538335648999 0.87833488141425 0.53442645673896 14.007 35 N 0.05461664351001 0.37833488141425 0.03442645673896 14.007 36 N 0.55461664351001 0.12166511858575 0.46557354326104 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.402481070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.668736240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.524652560000002 Atomic positions (fractional): *1 La 0.14906884248439 0.94833635028759 0.10957563741303 138.905 > 1 2 La 0.35093115751561 0.05166364971241 0.60957563741303 138.905 > 2 *3 La 0.72134596969391 0.75000000000000 0.02915783465345 138.905 > 3 4 La 0.77865403030609 0.25000000000000 0.52915783465345 138.905 > 4 5 La 0.27865403030608 0.25000000000000 0.97084216534655 138.905 > 5 6 La 0.85093115751561 0.44833635028759 0.89042436258697 138.905 > 6 7 La 0.85093115751561 0.05166364971241 0.89042436258697 138.905 > 7 *8 La 0.41067625588324 0.25000000000000 0.33959364238193 138.905 > 8 9 La 0.22134596969392 0.75000000000000 0.47084216534655 138.905 > 9 10 La 0.64906884248439 0.94833635028759 0.39042436258697 138.905 > 10 11 La 0.58932374411676 0.75000000000000 0.66040635761807 138.905 > 11 12 La 0.08932374411676 0.75000000000000 0.83959364238193 138.905 > 12 13 La 0.35093115751561 0.44833635028759 0.60957563741303 138.905 > 13 14 La 0.14906884248439 0.55166364971241 0.10957563741303 138.905 > 14 15 La 0.91067625588324 0.25000000000000 0.16040635761807 138.905 > 15 16 La 0.64906884248439 0.55166364971241 0.39042436258697 138.905 > 16 *17 Te 0.43157380870633 0.57570378009939 0.86524745502570 127.600 > 17 18 Te 0.56842619129367 0.07570378009939 0.13475254497430 127.600 > 18 19 Te 0.93157380870633 0.57570378009939 0.63475254497430 127.600 > 19 *20 Te 0.92190029828533 0.75000000000000 0.26805657588671 127.600 > 20 21 Te 0.06842619129367 0.42429621990061 0.36524745502570 127.600 > 21 22 Te 0.43157380870633 0.92429621990061 0.86524745502570 127.600 > 22 23 Te 0.57809970171467 0.25000000000000 0.76805657588671 127.600 > 23 24 Te 0.06842619129367 0.07570378009939 0.36524745502570 127.600 > 24 25 Te 0.56842619129367 0.42429621990061 0.13475254497430 127.600 > 25 26 Te 0.07809970171467 0.25000000000000 0.73194342411329 127.600 > 26 27 Te 0.93157380870633 0.92429621990061 0.63475254497430 127.600 > 27 28 Te 0.42190029828533 0.75000000000000 0.23194342411329 127.600 > 28 *29 N 0.55461664351001 0.37833488141425 0.46557354326104 14.007 > 29 30 N 0.05461664351001 0.12166511858575 0.03442645673896 14.007 > 30 31 N 0.94538335648999 0.62166511858575 0.96557354326104 14.007 > 31 32 N 0.44538335648999 0.62166511858575 0.53442645673896 14.007 > 32 33 N 0.94538335648999 0.87833488141425 0.96557354326104 14.007 > 33 34 N 0.44538335648999 0.87833488141425 0.53442645673896 14.007 > 34 35 N 0.05461664351001 0.37833488141425 0.03442645673896 14.007 > 35 36 N 0.55461664351001 0.12166511858575 0.46557354326104 14.007 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.804962140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.668736240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.049305120000003 Atomic positions (fractional): *1 La 0.07453442124219 0.94833635028759 0.05478781870651 138.905 > 1 2 La 0.57453442124219 0.94833635028759 0.05478781870651 138.905 > 1 3 La 0.07453442124219 0.94833635028759 0.55478781870651 138.905 > 1 4 La 0.57453442124219 0.94833635028759 0.55478781870651 138.905 > 1 5 La 0.17546557875781 0.05166364971241 0.30478781870651 138.905 > 2 6 La 0.67546557875781 0.05166364971241 0.30478781870651 138.905 > 2 7 La 0.17546557875781 0.05166364971241 0.80478781870651 138.905 > 2 8 La 0.67546557875781 0.05166364971241 0.80478781870651 138.905 > 2 *9 La 0.36067298484696 0.75000000000000 0.01457891732673 138.905 > 3 10 La 0.86067298484696 0.75000000000000 0.01457891732673 138.905 > 3 11 La 0.36067298484696 0.75000000000000 0.51457891732673 138.905 > 3 12 La 0.86067298484696 0.75000000000000 0.51457891732673 138.905 > 3 13 La 0.38932701515304 0.25000000000000 0.26457891732673 138.905 > 4 14 La 0.88932701515304 0.25000000000000 0.26457891732673 138.905 > 4 15 La 0.38932701515304 0.25000000000000 0.76457891732673 138.905 > 4 16 La 0.88932701515304 0.25000000000000 0.76457891732673 138.905 > 4 17 La 0.13932701515304 0.25000000000000 0.48542108267327 138.905 > 5 18 La 0.63932701515304 0.25000000000000 0.48542108267327 138.905 > 5 19 La 0.13932701515304 0.25000000000000 0.98542108267327 138.905 > 5 20 La 0.63932701515304 0.25000000000000 0.98542108267327 138.905 > 5 21 La 0.42546557875781 0.44833635028759 0.44521218129349 138.905 > 6 22 La 0.92546557875781 0.44833635028759 0.44521218129349 138.905 > 6 23 La 0.42546557875781 0.44833635028759 0.94521218129349 138.905 > 6 24 La 0.92546557875781 0.44833635028759 0.94521218129349 138.905 > 6 25 La 0.42546557875781 0.05166364971241 0.44521218129349 138.905 > 7 26 La 0.92546557875781 0.05166364971241 0.44521218129349 138.905 > 7 27 La 0.42546557875781 0.05166364971241 0.94521218129349 138.905 > 7 28 La 0.92546557875781 0.05166364971241 0.94521218129349 138.905 > 7 *29 La 0.20533812794162 0.25000000000000 0.16979682119097 138.905 > 8 30 La 0.70533812794162 0.25000000000000 0.16979682119097 138.905 > 8 31 La 0.20533812794162 0.25000000000000 0.66979682119097 138.905 > 8 32 La 0.70533812794162 0.25000000000000 0.66979682119097 138.905 > 8 33 La 0.11067298484696 0.75000000000000 0.23542108267327 138.905 > 9 34 La 0.61067298484696 0.75000000000000 0.23542108267327 138.905 > 9 35 La 0.11067298484696 0.75000000000000 0.73542108267327 138.905 > 9 36 La 0.61067298484696 0.75000000000000 0.73542108267327 138.905 > 9 37 La 0.32453442124219 0.94833635028759 0.19521218129349 138.905 > 10 38 La 0.82453442124219 0.94833635028759 0.19521218129349 138.905 > 10 39 La 0.32453442124219 0.94833635028759 0.69521218129349 138.905 > 10 40 La 0.82453442124219 0.94833635028759 0.69521218129349 138.905 > 10 41 La 0.29466187205838 0.75000000000000 0.33020317880903 138.905 > 11 42 La 0.79466187205838 0.75000000000000 0.33020317880903 138.905 > 11 43 La 0.29466187205838 0.75000000000000 0.83020317880903 138.905 > 11 44 La 0.79466187205838 0.75000000000000 0.83020317880903 138.905 > 11 45 La 0.04466187205838 0.75000000000000 0.41979682119097 138.905 > 12 46 La 0.54466187205838 0.75000000000000 0.41979682119097 138.905 > 12 47 La 0.04466187205838 0.75000000000000 0.91979682119097 138.905 > 12 48 La 0.54466187205838 0.75000000000000 0.91979682119097 138.905 > 12 49 La 0.17546557875781 0.44833635028759 0.30478781870651 138.905 > 13 50 La 0.67546557875781 0.44833635028759 0.30478781870651 138.905 > 13 51 La 0.17546557875781 0.44833635028759 0.80478781870651 138.905 > 13 52 La 0.67546557875781 0.44833635028759 0.80478781870651 138.905 > 13 53 La 0.07453442124219 0.55166364971241 0.05478781870651 138.905 > 14 54 La 0.57453442124219 0.55166364971241 0.05478781870651 138.905 > 14 55 La 0.07453442124219 0.55166364971241 0.55478781870651 138.905 > 14 56 La 0.57453442124219 0.55166364971241 0.55478781870651 138.905 > 14 57 La 0.45533812794162 0.25000000000000 0.08020317880903 138.905 > 15 58 La 0.95533812794162 0.25000000000000 0.08020317880903 138.905 > 15 59 La 0.45533812794162 0.25000000000000 0.58020317880903 138.905 > 15 60 La 0.95533812794162 0.25000000000000 0.58020317880903 138.905 > 15 61 La 0.32453442124219 0.55166364971241 0.19521218129349 138.905 > 16 62 La 0.82453442124219 0.55166364971241 0.19521218129349 138.905 > 16 63 La 0.32453442124219 0.55166364971241 0.69521218129349 138.905 > 16 64 La 0.82453442124219 0.55166364971241 0.69521218129349 138.905 > 16 *65 Te 0.21578690435316 0.57570378009939 0.43262372751285 127.600 > 17 66 Te 0.71578690435316 0.57570378009939 0.43262372751285 127.600 > 17 67 Te 0.21578690435316 0.57570378009939 0.93262372751285 127.600 > 17 68 Te 0.71578690435316 0.57570378009939 0.93262372751285 127.600 > 17 69 Te 0.28421309564684 0.07570378009939 0.06737627248715 127.600 > 18 70 Te 0.78421309564684 0.07570378009939 0.06737627248715 127.600 > 18 71 Te 0.28421309564684 0.07570378009939 0.56737627248715 127.600 > 18 72 Te 0.78421309564684 0.07570378009939 0.56737627248715 127.600 > 18 73 Te 0.46578690435316 0.57570378009939 0.31737627248715 127.600 > 19 74 Te 0.96578690435316 0.57570378009939 0.31737627248715 127.600 > 19 75 Te 0.46578690435316 0.57570378009939 0.81737627248715 127.600 > 19 76 Te 0.96578690435316 0.57570378009939 0.81737627248715 127.600 > 19 *77 Te 0.46095014914266 0.75000000000000 0.13402828794336 127.600 > 20 78 Te 0.96095014914266 0.75000000000000 0.13402828794336 127.600 > 20 79 Te 0.46095014914266 0.75000000000000 0.63402828794335 127.600 > 20 80 Te 0.96095014914266 0.75000000000000 0.63402828794335 127.600 > 20 81 Te 0.03421309564684 0.42429621990061 0.18262372751285 127.600 > 21 82 Te 0.53421309564684 0.42429621990061 0.18262372751285 127.600 > 21 83 Te 0.03421309564684 0.42429621990061 0.68262372751285 127.600 > 21 84 Te 0.53421309564684 0.42429621990061 0.68262372751285 127.600 > 21 85 Te 0.21578690435316 0.92429621990061 0.43262372751285 127.600 > 22 86 Te 0.71578690435316 0.92429621990061 0.43262372751285 127.600 > 22 87 Te 0.21578690435316 0.92429621990061 0.93262372751285 127.600 > 22 88 Te 0.71578690435316 0.92429621990061 0.93262372751285 127.600 > 22 89 Te 0.28904985085734 0.25000000000000 0.38402828794335 127.600 > 23 90 Te 0.78904985085734 0.25000000000000 0.38402828794335 127.600 > 23 91 Te 0.28904985085734 0.25000000000000 0.88402828794335 127.600 > 23 92 Te 0.78904985085734 0.25000000000000 0.88402828794335 127.600 > 23 93 Te 0.03421309564684 0.07570378009939 0.18262372751285 127.600 > 24 94 Te 0.53421309564684 0.07570378009939 0.18262372751285 127.600 > 24 95 Te 0.03421309564684 0.07570378009939 0.68262372751285 127.600 > 24 96 Te 0.53421309564684 0.07570378009939 0.68262372751285 127.600 > 24 97 Te 0.28421309564684 0.42429621990061 0.06737627248715 127.600 > 25 98 Te 0.78421309564684 0.42429621990061 0.06737627248715 127.600 > 25 99 Te 0.28421309564684 0.42429621990061 0.56737627248715 127.600 > 25 100 Te 0.78421309564684 0.42429621990061 0.56737627248715 127.600 > 25 101 Te 0.03904985085734 0.25000000000000 0.36597171205665 127.600 > 26 102 Te 0.53904985085734 0.25000000000000 0.36597171205665 127.600 > 26 103 Te 0.03904985085734 0.25000000000000 0.86597171205665 127.600 > 26 104 Te 0.53904985085734 0.25000000000000 0.86597171205665 127.600 > 26 105 Te 0.46578690435316 0.92429621990061 0.31737627248715 127.600 > 27 106 Te 0.96578690435316 0.92429621990061 0.31737627248715 127.600 > 27 107 Te 0.46578690435316 0.92429621990061 0.81737627248715 127.600 > 27 108 Te 0.96578690435316 0.92429621990061 0.81737627248715 127.600 > 27 109 Te 0.21095014914266 0.75000000000000 0.11597171205664 127.600 > 28 110 Te 0.71095014914266 0.75000000000000 0.11597171205664 127.600 > 28 111 Te 0.21095014914266 0.75000000000000 0.61597171205665 127.600 > 28 112 Te 0.71095014914266 0.75000000000000 0.61597171205665 127.600 > 28 *113 N 0.27730832175500 0.37833488141425 0.23278677163052 14.007 > 29 114 N 0.77730832175500 0.37833488141425 0.23278677163052 14.007 > 29 115 N 0.27730832175500 0.37833488141425 0.73278677163052 14.007 > 29 116 N 0.77730832175500 0.37833488141425 0.73278677163052 14.007 > 29 117 N 0.02730832175500 0.12166511858575 0.01721322836948 14.007 > 30 118 N 0.52730832175500 0.12166511858575 0.01721322836948 14.007 > 30 119 N 0.02730832175500 0.12166511858575 0.51721322836948 14.007 > 30 120 N 0.52730832175500 0.12166511858575 0.51721322836948 14.007 > 30 121 N 0.47269167824500 0.62166511858575 0.48278677163052 14.007 > 31 122 N 0.97269167824500 0.62166511858575 0.48278677163052 14.007 > 31 123 N 0.47269167824500 0.62166511858575 0.98278677163052 14.007 > 31 124 N 0.97269167824500 0.62166511858575 0.98278677163052 14.007 > 31 125 N 0.22269167824500 0.62166511858575 0.26721322836948 14.007 > 32 126 N 0.72269167824500 0.62166511858575 0.26721322836948 14.007 > 32 127 N 0.22269167824500 0.62166511858575 0.76721322836948 14.007 > 32 128 N 0.72269167824500 0.62166511858575 0.76721322836948 14.007 > 32 129 N 0.47269167824500 0.87833488141425 0.48278677163052 14.007 > 33 130 N 0.97269167824500 0.87833488141425 0.48278677163052 14.007 > 33 131 N 0.47269167824500 0.87833488141425 0.98278677163052 14.007 > 33 132 N 0.97269167824500 0.87833488141425 0.98278677163052 14.007 > 33 133 N 0.22269167824500 0.87833488141425 0.26721322836948 14.007 > 34 134 N 0.72269167824500 0.87833488141425 0.26721322836948 14.007 > 34 135 N 0.22269167824500 0.87833488141425 0.76721322836948 14.007 > 34 136 N 0.72269167824500 0.87833488141425 0.76721322836948 14.007 > 34 137 N 0.02730832175500 0.37833488141425 0.01721322836948 14.007 > 35 138 N 0.52730832175500 0.37833488141425 0.01721322836948 14.007 > 35 139 N 0.02730832175500 0.37833488141425 0.51721322836948 14.007 > 35 140 N 0.52730832175500 0.37833488141425 0.51721322836948 14.007 > 35 141 N 0.27730832175500 0.12166511858575 0.23278677163052 14.007 > 36 142 N 0.77730832175500 0.12166511858575 0.23278677163052 14.007 > 36 143 N 0.27730832175500 0.12166511858575 0.73278677163052 14.007 > 36 144 N 0.77730832175500 0.12166511858575 0.73278677163052 14.007 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4390514 0.0000000 0.0000000 0.0000000 10.3340672 0.0000000 0.0000000 0.0000000 9.3571101 -------------------------- Born effective charges -------------------------- 1 La 3.6107922 -0.0548832 0.5252484 0.0284562 4.5560507 -0.2028074 0.7543551 -0.4453579 4.3048417 2 La 3.6107922 -0.0548832 -0.5252484 0.0284562 4.5560507 0.2028074 -0.7543551 0.4453579 4.3048417 3 La 4.8104675 0.0000000 -0.1620487 0.0000000 3.9774733 0.0000000 -0.7554134 -0.0000000 3.5799866 4 La 4.8104675 0.0000000 0.1620487 0.0000000 3.9774733 0.0000000 0.7554134 -0.0000000 3.5799866 5 La 4.8104675 0.0000000 -0.1620487 0.0000000 3.9774733 0.0000000 -0.7554134 -0.0000000 3.5799866 6 La 3.6107922 0.0548832 0.5252484 -0.0284562 4.5560507 0.2028074 0.7543551 0.4453579 4.3048417 7 La 3.6107922 -0.0548832 0.5252484 0.0284562 4.5560507 -0.2028074 0.7543551 -0.4453579 4.3048417 8 La 3.2881636 0.0000000 0.7735110 0.0000000 5.0079644 0.0000000 0.9669135 -0.0000000 3.3180573 9 La 4.8104675 0.0000000 0.1620487 0.0000000 3.9774733 0.0000000 0.7554134 -0.0000000 3.5799866 10 La 3.6107922 -0.0548832 -0.5252484 0.0284562 4.5560507 0.2028074 -0.7543551 0.4453579 4.3048417 11 La 3.2881636 0.0000000 0.7735110 0.0000000 5.0079644 0.0000000 0.9669135 -0.0000000 3.3180573 12 La 3.2881636 0.0000000 -0.7735110 0.0000000 5.0079644 0.0000000 -0.9669135 -0.0000000 3.3180573 13 La 3.6107922 0.0548832 -0.5252484 -0.0284562 4.5560507 -0.2028074 -0.7543551 -0.4453579 4.3048417 14 La 3.6107922 0.0548832 0.5252484 -0.0284562 4.5560507 0.2028074 0.7543551 0.4453579 4.3048417 15 La 3.2881636 0.0000000 -0.7735110 0.0000000 5.0079644 0.0000000 -0.9669135 -0.0000000 3.3180573 16 La 3.6107922 0.0548832 -0.5252484 -0.0284562 4.5560507 -0.2028074 -0.7543551 -0.4453579 4.3048417 17 Te -2.3771969 0.0215939 0.0606617 0.1688586 -2.7026632 0.1511813 0.0226090 -0.1037660 -2.4638721 18 Te -2.3771969 -0.0215939 0.0606617 -0.1688586 -2.7026632 -0.1511813 0.0226090 0.1037660 -2.4638721 19 Te -2.3771969 0.0215939 -0.0606617 0.1688586 -2.7026632 -0.1511813 -0.0226090 0.1037660 -2.4638721 20 Te -2.9342424 0.0000000 -0.5763497 0.0000000 -2.6438066 0.0000000 0.0727663 -0.0000000 -2.7800265 21 Te -2.3771969 0.0215939 -0.0606617 0.1688586 -2.7026632 -0.1511813 -0.0226090 0.1037660 -2.4638721 22 Te -2.3771969 -0.0215939 0.0606617 -0.1688586 -2.7026632 -0.1511813 0.0226090 0.1037660 -2.4638721 23 Te -2.9342424 0.0000000 0.5763497 0.0000000 -2.6438066 0.0000000 -0.0727663 -0.0000000 -2.7800265 24 Te -2.3771969 -0.0215939 -0.0606617 -0.1688586 -2.7026632 0.1511813 -0.0226090 -0.1037660 -2.4638721 25 Te -2.3771969 0.0215939 0.0606617 0.1688586 -2.7026632 0.1511813 0.0226090 -0.1037660 -2.4638721 26 Te -2.9342424 0.0000000 -0.5763497 0.0000000 -2.6438066 0.0000000 0.0727663 -0.0000000 -2.7800265 27 Te -2.3771969 -0.0215939 -0.0606617 -0.1688586 -2.7026632 0.1511813 -0.0226090 -0.1037660 -2.4638721 28 Te -2.9342424 0.0000000 0.5763497 0.0000000 -2.6438066 0.0000000 -0.0727663 -0.0000000 -2.7800265 29 N -3.8157896 0.1093963 -0.1008771 -0.1271249 -5.0242030 -0.2386253 -0.0368066 0.1233309 -3.8999783 30 N -3.8157896 -0.1093963 0.1008771 0.1271249 -5.0242030 -0.2386253 0.0368066 0.1233309 -3.8999783 31 N -3.8157896 0.1093963 0.1008771 -0.1271249 -5.0242030 0.2386253 0.0368066 -0.1233309 -3.8999783 32 N -3.8157896 0.1093963 -0.1008771 -0.1271249 -5.0242030 -0.2386253 -0.0368066 0.1233309 -3.8999783 33 N -3.8157896 -0.1093963 0.1008771 0.1271249 -5.0242030 -0.2386253 0.0368066 0.1233309 -3.8999783 34 N -3.8157896 -0.1093963 -0.1008771 0.1271249 -5.0242030 0.2386253 -0.0368066 -0.1233309 -3.8999783 35 N -3.8157896 0.1093963 0.1008771 -0.1271249 -5.0242030 0.2386253 0.0368066 -0.1233309 -3.8999783 36 N -3.8157896 -0.1093963 -0.1008771 0.1271249 -5.0242030 0.2386253 -0.0368066 -0.1233309 -3.8999783 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 10), data: (720, 22) @ (22, 10) |-- (220, 210), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 238), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.177 Solver_block: 200 / 560 - Time: 1.028 Solver_block: 300 / 560 - Time: 1.047 Solver_block: 400 / 560 - Time: 1.042 Solver_block: 500 / 560 - Time: 1.043 Solver_block: 560 / 560 - Time: 0.687 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.146 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 10), data: (720, 22) @ (22, 10) |-- (220, 210), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 238), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:58:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:58:56]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.402481070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.668736240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.524652560000002 Atomic positions (fractional): 1 La 0.14906884248439 0.94833635028759 0.10957563741303 138.905 2 La 0.35093115751561 0.05166364971241 0.60957563741303 138.905 3 La 0.72134596969391 0.75000000000000 0.02915783465345 138.905 4 La 0.77865403030609 0.25000000000000 0.52915783465345 138.905 5 La 0.27865403030608 0.25000000000000 0.97084216534655 138.905 6 La 0.85093115751561 0.44833635028759 0.89042436258697 138.905 7 La 0.85093115751561 0.05166364971241 0.89042436258697 138.905 8 La 0.41067625588324 0.25000000000000 0.33959364238193 138.905 9 La 0.22134596969392 0.75000000000000 0.47084216534655 138.905 10 La 0.64906884248439 0.94833635028759 0.39042436258697 138.905 11 La 0.58932374411676 0.75000000000000 0.66040635761807 138.905 12 La 0.08932374411676 0.75000000000000 0.83959364238193 138.905 13 La 0.35093115751561 0.44833635028759 0.60957563741303 138.905 14 La 0.14906884248439 0.55166364971241 0.10957563741303 138.905 15 La 0.91067625588324 0.25000000000000 0.16040635761807 138.905 16 La 0.64906884248439 0.55166364971241 0.39042436258697 138.905 17 Te 0.43157380870633 0.57570378009939 0.86524745502570 127.600 18 Te 0.56842619129367 0.07570378009939 0.13475254497430 127.600 19 Te 0.93157380870633 0.57570378009939 0.63475254497430 127.600 20 Te 0.92190029828533 0.75000000000000 0.26805657588671 127.600 21 Te 0.06842619129367 0.42429621990061 0.36524745502570 127.600 22 Te 0.43157380870633 0.92429621990061 0.86524745502570 127.600 23 Te 0.57809970171467 0.25000000000000 0.76805657588671 127.600 24 Te 0.06842619129367 0.07570378009939 0.36524745502570 127.600 25 Te 0.56842619129367 0.42429621990061 0.13475254497430 127.600 26 Te 0.07809970171467 0.25000000000000 0.73194342411329 127.600 27 Te 0.93157380870633 0.92429621990061 0.63475254497430 127.600 28 Te 0.42190029828533 0.75000000000000 0.23194342411329 127.600 29 N 0.55461664351001 0.37833488141425 0.46557354326104 14.007 30 N 0.05461664351001 0.12166511858575 0.03442645673896 14.007 31 N 0.94538335648999 0.62166511858575 0.96557354326104 14.007 32 N 0.44538335648999 0.62166511858575 0.53442645673896 14.007 33 N 0.94538335648999 0.87833488141425 0.96557354326104 14.007 34 N 0.44538335648999 0.87833488141425 0.53442645673896 14.007 35 N 0.05461664351001 0.37833488141425 0.03442645673896 14.007 36 N 0.55461664351001 0.12166511858575 0.46557354326104 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.804962140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.668736240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.049305120000003 Atomic positions (fractional): 1 La 0.07453442124219 0.94833635028759 0.05478781870651 138.905 > 1 2 La 0.57453442124219 0.94833635028759 0.05478781870651 138.905 > 1 3 La 0.07453442124219 0.94833635028759 0.55478781870651 138.905 > 1 4 La 0.57453442124219 0.94833635028759 0.55478781870651 138.905 > 1 5 La 0.17546557875781 0.05166364971241 0.30478781870651 138.905 > 5 6 La 0.67546557875781 0.05166364971241 0.30478781870651 138.905 > 5 7 La 0.17546557875781 0.05166364971241 0.80478781870651 138.905 > 5 8 La 0.67546557875781 0.05166364971241 0.80478781870651 138.905 > 5 9 La 0.36067298484696 0.75000000000000 0.01457891732673 138.905 > 9 10 La 0.86067298484696 0.75000000000000 0.01457891732673 138.905 > 9 11 La 0.36067298484696 0.75000000000000 0.51457891732673 138.905 > 9 12 La 0.86067298484696 0.75000000000000 0.51457891732673 138.905 > 9 13 La 0.38932701515304 0.25000000000000 0.26457891732673 138.905 > 13 14 La 0.88932701515304 0.25000000000000 0.26457891732673 138.905 > 13 15 La 0.38932701515304 0.25000000000000 0.76457891732673 138.905 > 13 16 La 0.88932701515304 0.25000000000000 0.76457891732673 138.905 > 13 17 La 0.13932701515304 0.25000000000000 0.48542108267327 138.905 > 17 18 La 0.63932701515304 0.25000000000000 0.48542108267327 138.905 > 17 19 La 0.13932701515304 0.25000000000000 0.98542108267327 138.905 > 17 20 La 0.63932701515304 0.25000000000000 0.98542108267327 138.905 > 17 21 La 0.42546557875781 0.44833635028759 0.44521218129349 138.905 > 21 22 La 0.92546557875781 0.44833635028759 0.44521218129349 138.905 > 21 23 La 0.42546557875781 0.44833635028759 0.94521218129349 138.905 > 21 24 La 0.92546557875781 0.44833635028759 0.94521218129349 138.905 > 21 25 La 0.42546557875781 0.05166364971241 0.44521218129349 138.905 > 25 26 La 0.92546557875781 0.05166364971241 0.44521218129349 138.905 > 25 27 La 0.42546557875781 0.05166364971241 0.94521218129349 138.905 > 25 28 La 0.92546557875781 0.05166364971241 0.94521218129349 138.905 > 25 29 La 0.20533812794162 0.25000000000000 0.16979682119097 138.905 > 29 30 La 0.70533812794162 0.25000000000000 0.16979682119097 138.905 > 29 31 La 0.20533812794162 0.25000000000000 0.66979682119097 138.905 > 29 32 La 0.70533812794162 0.25000000000000 0.66979682119097 138.905 > 29 33 La 0.11067298484696 0.75000000000000 0.23542108267327 138.905 > 33 34 La 0.61067298484696 0.75000000000000 0.23542108267327 138.905 > 33 35 La 0.11067298484696 0.75000000000000 0.73542108267327 138.905 > 33 36 La 0.61067298484696 0.75000000000000 0.73542108267327 138.905 > 33 37 La 0.32453442124219 0.94833635028759 0.19521218129349 138.905 > 37 38 La 0.82453442124219 0.94833635028759 0.19521218129349 138.905 > 37 39 La 0.32453442124219 0.94833635028759 0.69521218129349 138.905 > 37 40 La 0.82453442124219 0.94833635028759 0.69521218129349 138.905 > 37 41 La 0.29466187205838 0.75000000000000 0.33020317880903 138.905 > 41 42 La 0.79466187205838 0.75000000000000 0.33020317880903 138.905 > 41 43 La 0.29466187205838 0.75000000000000 0.83020317880903 138.905 > 41 44 La 0.79466187205838 0.75000000000000 0.83020317880903 138.905 > 41 45 La 0.04466187205838 0.75000000000000 0.41979682119097 138.905 > 45 46 La 0.54466187205838 0.75000000000000 0.41979682119097 138.905 > 45 47 La 0.04466187205838 0.75000000000000 0.91979682119097 138.905 > 45 48 La 0.54466187205838 0.75000000000000 0.91979682119097 138.905 > 45 49 La 0.17546557875781 0.44833635028759 0.30478781870651 138.905 > 49 50 La 0.67546557875781 0.44833635028759 0.30478781870651 138.905 > 49 51 La 0.17546557875781 0.44833635028759 0.80478781870651 138.905 > 49 52 La 0.67546557875781 0.44833635028759 0.80478781870651 138.905 > 49 53 La 0.07453442124219 0.55166364971241 0.05478781870651 138.905 > 53 54 La 0.57453442124219 0.55166364971241 0.05478781870651 138.905 > 53 55 La 0.07453442124219 0.55166364971241 0.55478781870651 138.905 > 53 56 La 0.57453442124219 0.55166364971241 0.55478781870651 138.905 > 53 57 La 0.45533812794162 0.25000000000000 0.08020317880903 138.905 > 57 58 La 0.95533812794162 0.25000000000000 0.08020317880903 138.905 > 57 59 La 0.45533812794162 0.25000000000000 0.58020317880903 138.905 > 57 60 La 0.95533812794162 0.25000000000000 0.58020317880903 138.905 > 57 61 La 0.32453442124219 0.55166364971241 0.19521218129349 138.905 > 61 62 La 0.82453442124219 0.55166364971241 0.19521218129349 138.905 > 61 63 La 0.32453442124219 0.55166364971241 0.69521218129349 138.905 > 61 64 La 0.82453442124219 0.55166364971241 0.69521218129349 138.905 > 61 65 Te 0.21578690435316 0.57570378009939 0.43262372751285 127.600 > 65 66 Te 0.71578690435316 0.57570378009939 0.43262372751285 127.600 > 65 67 Te 0.21578690435316 0.57570378009939 0.93262372751285 127.600 > 65 68 Te 0.71578690435316 0.57570378009939 0.93262372751285 127.600 > 65 69 Te 0.28421309564684 0.07570378009939 0.06737627248715 127.600 > 69 70 Te 0.78421309564684 0.07570378009939 0.06737627248715 127.600 > 69 71 Te 0.28421309564684 0.07570378009939 0.56737627248715 127.600 > 69 72 Te 0.78421309564684 0.07570378009939 0.56737627248715 127.600 > 69 73 Te 0.46578690435316 0.57570378009939 0.31737627248715 127.600 > 73 74 Te 0.96578690435316 0.57570378009939 0.31737627248715 127.600 > 73 75 Te 0.46578690435316 0.57570378009939 0.81737627248715 127.600 > 73 76 Te 0.96578690435316 0.57570378009939 0.81737627248715 127.600 > 73 77 Te 0.46095014914266 0.75000000000000 0.13402828794336 127.600 > 77 78 Te 0.96095014914266 0.75000000000000 0.13402828794336 127.600 > 77 79 Te 0.46095014914266 0.75000000000000 0.63402828794335 127.600 > 77 80 Te 0.96095014914266 0.75000000000000 0.63402828794335 127.600 > 77 81 Te 0.03421309564684 0.42429621990061 0.18262372751285 127.600 > 81 82 Te 0.53421309564684 0.42429621990061 0.18262372751285 127.600 > 81 83 Te 0.03421309564684 0.42429621990061 0.68262372751285 127.600 > 81 84 Te 0.53421309564684 0.42429621990061 0.68262372751285 127.600 > 81 85 Te 0.21578690435316 0.92429621990061 0.43262372751285 127.600 > 85 86 Te 0.71578690435316 0.92429621990061 0.43262372751285 127.600 > 85 87 Te 0.21578690435316 0.92429621990061 0.93262372751285 127.600 > 85 88 Te 0.71578690435316 0.92429621990061 0.93262372751285 127.600 > 85 89 Te 0.28904985085734 0.25000000000000 0.38402828794335 127.600 > 89 90 Te 0.78904985085734 0.25000000000000 0.38402828794335 127.600 > 89 91 Te 0.28904985085734 0.25000000000000 0.88402828794335 127.600 > 89 92 Te 0.78904985085734 0.25000000000000 0.88402828794335 127.600 > 89 93 Te 0.03421309564684 0.07570378009939 0.18262372751285 127.600 > 93 94 Te 0.53421309564684 0.07570378009939 0.18262372751285 127.600 > 93 95 Te 0.03421309564684 0.07570378009939 0.68262372751285 127.600 > 93 96 Te 0.53421309564684 0.07570378009939 0.68262372751285 127.600 > 93 97 Te 0.28421309564684 0.42429621990061 0.06737627248715 127.600 > 97 98 Te 0.78421309564684 0.42429621990061 0.06737627248715 127.600 > 97 99 Te 0.28421309564684 0.42429621990061 0.56737627248715 127.600 > 97 100 Te 0.78421309564684 0.42429621990061 0.56737627248715 127.600 > 97 101 Te 0.03904985085734 0.25000000000000 0.36597171205665 127.600 > 101 102 Te 0.53904985085734 0.25000000000000 0.36597171205665 127.600 > 101 103 Te 0.03904985085734 0.25000000000000 0.86597171205665 127.600 > 101 104 Te 0.53904985085734 0.25000000000000 0.86597171205665 127.600 > 101 105 Te 0.46578690435316 0.92429621990061 0.31737627248715 127.600 > 105 106 Te 0.96578690435316 0.92429621990061 0.31737627248715 127.600 > 105 107 Te 0.46578690435316 0.92429621990061 0.81737627248715 127.600 > 105 108 Te 0.96578690435316 0.92429621990061 0.81737627248715 127.600 > 105 109 Te 0.21095014914266 0.75000000000000 0.11597171205664 127.600 > 109 110 Te 0.71095014914266 0.75000000000000 0.11597171205664 127.600 > 109 111 Te 0.21095014914266 0.75000000000000 0.61597171205665 127.600 > 109 112 Te 0.71095014914266 0.75000000000000 0.61597171205665 127.600 > 109 113 N 0.27730832175500 0.37833488141425 0.23278677163052 14.007 > 113 114 N 0.77730832175500 0.37833488141425 0.23278677163052 14.007 > 113 115 N 0.27730832175500 0.37833488141425 0.73278677163052 14.007 > 113 116 N 0.77730832175500 0.37833488141425 0.73278677163052 14.007 > 113 117 N 0.02730832175500 0.12166511858575 0.01721322836948 14.007 > 117 118 N 0.52730832175500 0.12166511858575 0.01721322836948 14.007 > 117 119 N 0.02730832175500 0.12166511858575 0.51721322836948 14.007 > 117 120 N 0.52730832175500 0.12166511858575 0.51721322836948 14.007 > 117 121 N 0.47269167824500 0.62166511858575 0.48278677163052 14.007 > 121 122 N 0.97269167824500 0.62166511858575 0.48278677163052 14.007 > 121 123 N 0.47269167824500 0.62166511858575 0.98278677163052 14.007 > 121 124 N 0.97269167824500 0.62166511858575 0.98278677163052 14.007 > 121 125 N 0.22269167824500 0.62166511858575 0.26721322836948 14.007 > 125 126 N 0.72269167824500 0.62166511858575 0.26721322836948 14.007 > 125 127 N 0.22269167824500 0.62166511858575 0.76721322836948 14.007 > 125 128 N 0.72269167824500 0.62166511858575 0.76721322836948 14.007 > 125 129 N 0.47269167824500 0.87833488141425 0.48278677163052 14.007 > 129 130 N 0.97269167824500 0.87833488141425 0.48278677163052 14.007 > 129 131 N 0.47269167824500 0.87833488141425 0.98278677163052 14.007 > 129 132 N 0.97269167824500 0.87833488141425 0.98278677163052 14.007 > 129 133 N 0.22269167824500 0.87833488141425 0.26721322836948 14.007 > 133 134 N 0.72269167824500 0.87833488141425 0.26721322836948 14.007 > 133 135 N 0.22269167824500 0.87833488141425 0.76721322836948 14.007 > 133 136 N 0.72269167824500 0.87833488141425 0.76721322836948 14.007 > 133 137 N 0.02730832175500 0.37833488141425 0.01721322836948 14.007 > 137 138 N 0.52730832175500 0.37833488141425 0.01721322836948 14.007 > 137 139 N 0.02730832175500 0.37833488141425 0.51721322836948 14.007 > 137 140 N 0.52730832175500 0.37833488141425 0.51721322836948 14.007 > 137 141 N 0.27730832175500 0.12166511858575 0.23278677163052 14.007 > 141 142 N 0.77730832175500 0.12166511858575 0.23278677163052 14.007 > 141 143 N 0.27730832175500 0.12166511858575 0.73278677163052 14.007 > 141 144 N 0.77730832175500 0.12166511858575 0.73278677163052 14.007 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4390514 0.0000000 0.0000000 0.0000000 10.3340672 0.0000000 0.0000000 0.0000000 9.3571101 -------------------------- Born effective charges -------------------------- 1 La 3.6107922 -0.0548832 0.5252484 0.0284562 4.5560507 -0.2028074 0.7543551 -0.4453579 4.3048417 2 La 3.6107922 -0.0548832 -0.5252484 0.0284562 4.5560507 0.2028074 -0.7543551 0.4453579 4.3048417 3 La 4.8104675 0.0000000 -0.1620487 0.0000000 3.9774733 0.0000000 -0.7554134 -0.0000000 3.5799866 4 La 4.8104675 0.0000000 0.1620487 0.0000000 3.9774733 0.0000000 0.7554134 -0.0000000 3.5799866 5 La 4.8104675 0.0000000 -0.1620487 0.0000000 3.9774733 0.0000000 -0.7554134 -0.0000000 3.5799866 6 La 3.6107922 0.0548832 0.5252484 -0.0284562 4.5560507 0.2028074 0.7543551 0.4453579 4.3048417 7 La 3.6107922 -0.0548832 0.5252484 0.0284562 4.5560507 -0.2028074 0.7543551 -0.4453579 4.3048417 8 La 3.2881636 0.0000000 0.7735110 0.0000000 5.0079644 0.0000000 0.9669135 -0.0000000 3.3180573 9 La 4.8104675 0.0000000 0.1620487 0.0000000 3.9774733 0.0000000 0.7554134 -0.0000000 3.5799866 10 La 3.6107922 -0.0548832 -0.5252484 0.0284562 4.5560507 0.2028074 -0.7543551 0.4453579 4.3048417 11 La 3.2881636 0.0000000 0.7735110 0.0000000 5.0079644 0.0000000 0.9669135 -0.0000000 3.3180573 12 La 3.2881636 0.0000000 -0.7735110 0.0000000 5.0079644 0.0000000 -0.9669135 -0.0000000 3.3180573 13 La 3.6107922 0.0548832 -0.5252484 -0.0284562 4.5560507 -0.2028074 -0.7543551 -0.4453579 4.3048417 14 La 3.6107922 0.0548832 0.5252484 -0.0284562 4.5560507 0.2028074 0.7543551 0.4453579 4.3048417 15 La 3.2881636 0.0000000 -0.7735110 0.0000000 5.0079644 0.0000000 -0.9669135 -0.0000000 3.3180573 16 La 3.6107922 0.0548832 -0.5252484 -0.0284562 4.5560507 -0.2028074 -0.7543551 -0.4453579 4.3048417 17 Te -2.3771969 0.0215939 0.0606617 0.1688586 -2.7026632 0.1511813 0.0226090 -0.1037660 -2.4638721 18 Te -2.3771969 -0.0215939 0.0606617 -0.1688586 -2.7026632 -0.1511813 0.0226090 0.1037660 -2.4638721 19 Te -2.3771969 0.0215939 -0.0606617 0.1688586 -2.7026632 -0.1511813 -0.0226090 0.1037660 -2.4638721 20 Te -2.9342424 0.0000000 -0.5763497 0.0000000 -2.6438066 0.0000000 0.0727663 -0.0000000 -2.7800265 21 Te -2.3771969 0.0215939 -0.0606617 0.1688586 -2.7026632 -0.1511813 -0.0226090 0.1037660 -2.4638721 22 Te -2.3771969 -0.0215939 0.0606617 -0.1688586 -2.7026632 -0.1511813 0.0226090 0.1037660 -2.4638721 23 Te -2.9342424 0.0000000 0.5763497 0.0000000 -2.6438066 0.0000000 -0.0727663 -0.0000000 -2.7800265 24 Te -2.3771969 -0.0215939 -0.0606617 -0.1688586 -2.7026632 0.1511813 -0.0226090 -0.1037660 -2.4638721 25 Te -2.3771969 0.0215939 0.0606617 0.1688586 -2.7026632 0.1511813 0.0226090 -0.1037660 -2.4638721 26 Te -2.9342424 0.0000000 -0.5763497 0.0000000 -2.6438066 0.0000000 0.0727663 -0.0000000 -2.7800265 27 Te -2.3771969 -0.0215939 -0.0606617 -0.1688586 -2.7026632 0.1511813 -0.0226090 -0.1037660 -2.4638721 28 Te -2.9342424 0.0000000 0.5763497 0.0000000 -2.6438066 0.0000000 -0.0727663 -0.0000000 -2.7800265 29 N -3.8157896 0.1093963 -0.1008771 -0.1271249 -5.0242030 -0.2386253 -0.0368066 0.1233309 -3.8999783 30 N -3.8157896 -0.1093963 0.1008771 0.1271249 -5.0242030 -0.2386253 0.0368066 0.1233309 -3.8999783 31 N -3.8157896 0.1093963 0.1008771 -0.1271249 -5.0242030 0.2386253 0.0368066 -0.1233309 -3.8999783 32 N -3.8157896 0.1093963 -0.1008771 -0.1271249 -5.0242030 -0.2386253 -0.0368066 0.1233309 -3.8999783 33 N -3.8157896 -0.1093963 0.1008771 0.1271249 -5.0242030 -0.2386253 0.0368066 0.1233309 -3.8999783 34 N -3.8157896 -0.1093963 -0.1008771 0.1271249 -5.0242030 0.2386253 -0.0368066 -0.1233309 -3.8999783 35 N -3.8157896 0.1093963 0.1008771 -0.1271249 -5.0242030 0.2386253 0.0368066 -0.1233309 -3.8999783 36 N -3.8157896 -0.1093963 -0.1008771 0.1271249 -5.0242030 0.2386253 -0.0368066 -0.1233309 -3.8999783 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:59:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:59:36]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.402481070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.668736240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.524652560000002 Atomic positions (fractional): 1 La 0.14906884248439 0.94833635028759 0.10957563741303 138.905 2 La 0.35093115751561 0.05166364971241 0.60957563741303 138.905 3 La 0.72134596969391 0.75000000000000 0.02915783465345 138.905 4 La 0.77865403030609 0.25000000000000 0.52915783465345 138.905 5 La 0.27865403030608 0.25000000000000 0.97084216534655 138.905 6 La 0.85093115751561 0.44833635028759 0.89042436258697 138.905 7 La 0.85093115751561 0.05166364971241 0.89042436258697 138.905 8 La 0.41067625588324 0.25000000000000 0.33959364238193 138.905 9 La 0.22134596969392 0.75000000000000 0.47084216534655 138.905 10 La 0.64906884248439 0.94833635028759 0.39042436258697 138.905 11 La 0.58932374411676 0.75000000000000 0.66040635761807 138.905 12 La 0.08932374411676 0.75000000000000 0.83959364238193 138.905 13 La 0.35093115751561 0.44833635028759 0.60957563741303 138.905 14 La 0.14906884248439 0.55166364971241 0.10957563741303 138.905 15 La 0.91067625588324 0.25000000000000 0.16040635761807 138.905 16 La 0.64906884248439 0.55166364971241 0.39042436258697 138.905 17 Te 0.43157380870633 0.57570378009939 0.86524745502570 127.600 18 Te 0.56842619129367 0.07570378009939 0.13475254497430 127.600 19 Te 0.93157380870633 0.57570378009939 0.63475254497430 127.600 20 Te 0.92190029828533 0.75000000000000 0.26805657588671 127.600 21 Te 0.06842619129367 0.42429621990061 0.36524745502570 127.600 22 Te 0.43157380870633 0.92429621990061 0.86524745502570 127.600 23 Te 0.57809970171467 0.25000000000000 0.76805657588671 127.600 24 Te 0.06842619129367 0.07570378009939 0.36524745502570 127.600 25 Te 0.56842619129367 0.42429621990061 0.13475254497430 127.600 26 Te 0.07809970171467 0.25000000000000 0.73194342411329 127.600 27 Te 0.93157380870633 0.92429621990061 0.63475254497430 127.600 28 Te 0.42190029828533 0.75000000000000 0.23194342411329 127.600 29 N 0.55461664351001 0.37833488141425 0.46557354326104 14.007 30 N 0.05461664351001 0.12166511858575 0.03442645673896 14.007 31 N 0.94538335648999 0.62166511858575 0.96557354326104 14.007 32 N 0.44538335648999 0.62166511858575 0.53442645673896 14.007 33 N 0.94538335648999 0.87833488141425 0.96557354326104 14.007 34 N 0.44538335648999 0.87833488141425 0.53442645673896 14.007 35 N 0.05461664351001 0.37833488141425 0.03442645673896 14.007 36 N 0.55461664351001 0.12166511858575 0.46557354326104 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.804962140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.668736240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.049305120000003 Atomic positions (fractional): 1 La 0.07453442124219 0.94833635028759 0.05478781870651 138.905 > 1 2 La 0.57453442124219 0.94833635028759 0.05478781870651 138.905 > 1 3 La 0.07453442124219 0.94833635028759 0.55478781870651 138.905 > 1 4 La 0.57453442124219 0.94833635028759 0.55478781870651 138.905 > 1 5 La 0.17546557875781 0.05166364971241 0.30478781870651 138.905 > 5 6 La 0.67546557875781 0.05166364971241 0.30478781870651 138.905 > 5 7 La 0.17546557875781 0.05166364971241 0.80478781870651 138.905 > 5 8 La 0.67546557875781 0.05166364971241 0.80478781870651 138.905 > 5 9 La 0.36067298484696 0.75000000000000 0.01457891732673 138.905 > 9 10 La 0.86067298484696 0.75000000000000 0.01457891732673 138.905 > 9 11 La 0.36067298484696 0.75000000000000 0.51457891732673 138.905 > 9 12 La 0.86067298484696 0.75000000000000 0.51457891732673 138.905 > 9 13 La 0.38932701515304 0.25000000000000 0.26457891732673 138.905 > 13 14 La 0.88932701515304 0.25000000000000 0.26457891732673 138.905 > 13 15 La 0.38932701515304 0.25000000000000 0.76457891732673 138.905 > 13 16 La 0.88932701515304 0.25000000000000 0.76457891732673 138.905 > 13 17 La 0.13932701515304 0.25000000000000 0.48542108267327 138.905 > 17 18 La 0.63932701515304 0.25000000000000 0.48542108267327 138.905 > 17 19 La 0.13932701515304 0.25000000000000 0.98542108267327 138.905 > 17 20 La 0.63932701515304 0.25000000000000 0.98542108267327 138.905 > 17 21 La 0.42546557875781 0.44833635028759 0.44521218129349 138.905 > 21 22 La 0.92546557875781 0.44833635028759 0.44521218129349 138.905 > 21 23 La 0.42546557875781 0.44833635028759 0.94521218129349 138.905 > 21 24 La 0.92546557875781 0.44833635028759 0.94521218129349 138.905 > 21 25 La 0.42546557875781 0.05166364971241 0.44521218129349 138.905 > 25 26 La 0.92546557875781 0.05166364971241 0.44521218129349 138.905 > 25 27 La 0.42546557875781 0.05166364971241 0.94521218129349 138.905 > 25 28 La 0.92546557875781 0.05166364971241 0.94521218129349 138.905 > 25 29 La 0.20533812794162 0.25000000000000 0.16979682119097 138.905 > 29 30 La 0.70533812794162 0.25000000000000 0.16979682119097 138.905 > 29 31 La 0.20533812794162 0.25000000000000 0.66979682119097 138.905 > 29 32 La 0.70533812794162 0.25000000000000 0.66979682119097 138.905 > 29 33 La 0.11067298484696 0.75000000000000 0.23542108267327 138.905 > 33 34 La 0.61067298484696 0.75000000000000 0.23542108267327 138.905 > 33 35 La 0.11067298484696 0.75000000000000 0.73542108267327 138.905 > 33 36 La 0.61067298484696 0.75000000000000 0.73542108267327 138.905 > 33 37 La 0.32453442124219 0.94833635028759 0.19521218129349 138.905 > 37 38 La 0.82453442124219 0.94833635028759 0.19521218129349 138.905 > 37 39 La 0.32453442124219 0.94833635028759 0.69521218129349 138.905 > 37 40 La 0.82453442124219 0.94833635028759 0.69521218129349 138.905 > 37 41 La 0.29466187205838 0.75000000000000 0.33020317880903 138.905 > 41 42 La 0.79466187205838 0.75000000000000 0.33020317880903 138.905 > 41 43 La 0.29466187205838 0.75000000000000 0.83020317880903 138.905 > 41 44 La 0.79466187205838 0.75000000000000 0.83020317880903 138.905 > 41 45 La 0.04466187205838 0.75000000000000 0.41979682119097 138.905 > 45 46 La 0.54466187205838 0.75000000000000 0.41979682119097 138.905 > 45 47 La 0.04466187205838 0.75000000000000 0.91979682119097 138.905 > 45 48 La 0.54466187205838 0.75000000000000 0.91979682119097 138.905 > 45 49 La 0.17546557875781 0.44833635028759 0.30478781870651 138.905 > 49 50 La 0.67546557875781 0.44833635028759 0.30478781870651 138.905 > 49 51 La 0.17546557875781 0.44833635028759 0.80478781870651 138.905 > 49 52 La 0.67546557875781 0.44833635028759 0.80478781870651 138.905 > 49 53 La 0.07453442124219 0.55166364971241 0.05478781870651 138.905 > 53 54 La 0.57453442124219 0.55166364971241 0.05478781870651 138.905 > 53 55 La 0.07453442124219 0.55166364971241 0.55478781870651 138.905 > 53 56 La 0.57453442124219 0.55166364971241 0.55478781870651 138.905 > 53 57 La 0.45533812794162 0.25000000000000 0.08020317880903 138.905 > 57 58 La 0.95533812794162 0.25000000000000 0.08020317880903 138.905 > 57 59 La 0.45533812794162 0.25000000000000 0.58020317880903 138.905 > 57 60 La 0.95533812794162 0.25000000000000 0.58020317880903 138.905 > 57 61 La 0.32453442124219 0.55166364971241 0.19521218129349 138.905 > 61 62 La 0.82453442124219 0.55166364971241 0.19521218129349 138.905 > 61 63 La 0.32453442124219 0.55166364971241 0.69521218129349 138.905 > 61 64 La 0.82453442124219 0.55166364971241 0.69521218129349 138.905 > 61 65 Te 0.21578690435316 0.57570378009939 0.43262372751285 127.600 > 65 66 Te 0.71578690435316 0.57570378009939 0.43262372751285 127.600 > 65 67 Te 0.21578690435316 0.57570378009939 0.93262372751285 127.600 > 65 68 Te 0.71578690435316 0.57570378009939 0.93262372751285 127.600 > 65 69 Te 0.28421309564684 0.07570378009939 0.06737627248715 127.600 > 69 70 Te 0.78421309564684 0.07570378009939 0.06737627248715 127.600 > 69 71 Te 0.28421309564684 0.07570378009939 0.56737627248715 127.600 > 69 72 Te 0.78421309564684 0.07570378009939 0.56737627248715 127.600 > 69 73 Te 0.46578690435316 0.57570378009939 0.31737627248715 127.600 > 73 74 Te 0.96578690435316 0.57570378009939 0.31737627248715 127.600 > 73 75 Te 0.46578690435316 0.57570378009939 0.81737627248715 127.600 > 73 76 Te 0.96578690435316 0.57570378009939 0.81737627248715 127.600 > 73 77 Te 0.46095014914266 0.75000000000000 0.13402828794336 127.600 > 77 78 Te 0.96095014914266 0.75000000000000 0.13402828794336 127.600 > 77 79 Te 0.46095014914266 0.75000000000000 0.63402828794335 127.600 > 77 80 Te 0.96095014914266 0.75000000000000 0.63402828794335 127.600 > 77 81 Te 0.03421309564684 0.42429621990061 0.18262372751285 127.600 > 81 82 Te 0.53421309564684 0.42429621990061 0.18262372751285 127.600 > 81 83 Te 0.03421309564684 0.42429621990061 0.68262372751285 127.600 > 81 84 Te 0.53421309564684 0.42429621990061 0.68262372751285 127.600 > 81 85 Te 0.21578690435316 0.92429621990061 0.43262372751285 127.600 > 85 86 Te 0.71578690435316 0.92429621990061 0.43262372751285 127.600 > 85 87 Te 0.21578690435316 0.92429621990061 0.93262372751285 127.600 > 85 88 Te 0.71578690435316 0.92429621990061 0.93262372751285 127.600 > 85 89 Te 0.28904985085734 0.25000000000000 0.38402828794335 127.600 > 89 90 Te 0.78904985085734 0.25000000000000 0.38402828794335 127.600 > 89 91 Te 0.28904985085734 0.25000000000000 0.88402828794335 127.600 > 89 92 Te 0.78904985085734 0.25000000000000 0.88402828794335 127.600 > 89 93 Te 0.03421309564684 0.07570378009939 0.18262372751285 127.600 > 93 94 Te 0.53421309564684 0.07570378009939 0.18262372751285 127.600 > 93 95 Te 0.03421309564684 0.07570378009939 0.68262372751285 127.600 > 93 96 Te 0.53421309564684 0.07570378009939 0.68262372751285 127.600 > 93 97 Te 0.28421309564684 0.42429621990061 0.06737627248715 127.600 > 97 98 Te 0.78421309564684 0.42429621990061 0.06737627248715 127.600 > 97 99 Te 0.28421309564684 0.42429621990061 0.56737627248715 127.600 > 97 100 Te 0.78421309564684 0.42429621990061 0.56737627248715 127.600 > 97 101 Te 0.03904985085734 0.25000000000000 0.36597171205665 127.600 > 101 102 Te 0.53904985085734 0.25000000000000 0.36597171205665 127.600 > 101 103 Te 0.03904985085734 0.25000000000000 0.86597171205665 127.600 > 101 104 Te 0.53904985085734 0.25000000000000 0.86597171205665 127.600 > 101 105 Te 0.46578690435316 0.92429621990061 0.31737627248715 127.600 > 105 106 Te 0.96578690435316 0.92429621990061 0.31737627248715 127.600 > 105 107 Te 0.46578690435316 0.92429621990061 0.81737627248715 127.600 > 105 108 Te 0.96578690435316 0.92429621990061 0.81737627248715 127.600 > 105 109 Te 0.21095014914266 0.75000000000000 0.11597171205664 127.600 > 109 110 Te 0.71095014914266 0.75000000000000 0.11597171205664 127.600 > 109 111 Te 0.21095014914266 0.75000000000000 0.61597171205665 127.600 > 109 112 Te 0.71095014914266 0.75000000000000 0.61597171205665 127.600 > 109 113 N 0.27730832175500 0.37833488141425 0.23278677163052 14.007 > 113 114 N 0.77730832175500 0.37833488141425 0.23278677163052 14.007 > 113 115 N 0.27730832175500 0.37833488141425 0.73278677163052 14.007 > 113 116 N 0.77730832175500 0.37833488141425 0.73278677163052 14.007 > 113 117 N 0.02730832175500 0.12166511858575 0.01721322836948 14.007 > 117 118 N 0.52730832175500 0.12166511858575 0.01721322836948 14.007 > 117 119 N 0.02730832175500 0.12166511858575 0.51721322836948 14.007 > 117 120 N 0.52730832175500 0.12166511858575 0.51721322836948 14.007 > 117 121 N 0.47269167824500 0.62166511858575 0.48278677163052 14.007 > 121 122 N 0.97269167824500 0.62166511858575 0.48278677163052 14.007 > 121 123 N 0.47269167824500 0.62166511858575 0.98278677163052 14.007 > 121 124 N 0.97269167824500 0.62166511858575 0.98278677163052 14.007 > 121 125 N 0.22269167824500 0.62166511858575 0.26721322836948 14.007 > 125 126 N 0.72269167824500 0.62166511858575 0.26721322836948 14.007 > 125 127 N 0.22269167824500 0.62166511858575 0.76721322836948 14.007 > 125 128 N 0.72269167824500 0.62166511858575 0.76721322836948 14.007 > 125 129 N 0.47269167824500 0.87833488141425 0.48278677163052 14.007 > 129 130 N 0.97269167824500 0.87833488141425 0.48278677163052 14.007 > 129 131 N 0.47269167824500 0.87833488141425 0.98278677163052 14.007 > 129 132 N 0.97269167824500 0.87833488141425 0.98278677163052 14.007 > 129 133 N 0.22269167824500 0.87833488141425 0.26721322836948 14.007 > 133 134 N 0.72269167824500 0.87833488141425 0.26721322836948 14.007 > 133 135 N 0.22269167824500 0.87833488141425 0.76721322836948 14.007 > 133 136 N 0.72269167824500 0.87833488141425 0.76721322836948 14.007 > 133 137 N 0.02730832175500 0.37833488141425 0.01721322836948 14.007 > 137 138 N 0.52730832175500 0.37833488141425 0.01721322836948 14.007 > 137 139 N 0.02730832175500 0.37833488141425 0.51721322836948 14.007 > 137 140 N 0.52730832175500 0.37833488141425 0.51721322836948 14.007 > 137 141 N 0.27730832175500 0.12166511858575 0.23278677163052 14.007 > 141 142 N 0.77730832175500 0.12166511858575 0.23278677163052 14.007 > 141 143 N 0.27730832175500 0.12166511858575 0.73278677163052 14.007 > 141 144 N 0.77730832175500 0.12166511858575 0.73278677163052 14.007 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4390514 0.0000000 0.0000000 0.0000000 10.3340672 0.0000000 0.0000000 0.0000000 9.3571101 -------------------------- Born effective charges -------------------------- 1 La 3.6107922 -0.0548832 0.5252484 0.0284562 4.5560507 -0.2028074 0.7543551 -0.4453579 4.3048417 2 La 3.6107922 -0.0548832 -0.5252484 0.0284562 4.5560507 0.2028074 -0.7543551 0.4453579 4.3048417 3 La 4.8104675 0.0000000 -0.1620487 0.0000000 3.9774733 0.0000000 -0.7554134 -0.0000000 3.5799866 4 La 4.8104675 0.0000000 0.1620487 0.0000000 3.9774733 0.0000000 0.7554134 -0.0000000 3.5799866 5 La 4.8104675 0.0000000 -0.1620487 0.0000000 3.9774733 0.0000000 -0.7554134 -0.0000000 3.5799866 6 La 3.6107922 0.0548832 0.5252484 -0.0284562 4.5560507 0.2028074 0.7543551 0.4453579 4.3048417 7 La 3.6107922 -0.0548832 0.5252484 0.0284562 4.5560507 -0.2028074 0.7543551 -0.4453579 4.3048417 8 La 3.2881636 0.0000000 0.7735110 0.0000000 5.0079644 0.0000000 0.9669135 -0.0000000 3.3180573 9 La 4.8104675 0.0000000 0.1620487 0.0000000 3.9774733 0.0000000 0.7554134 -0.0000000 3.5799866 10 La 3.6107922 -0.0548832 -0.5252484 0.0284562 4.5560507 0.2028074 -0.7543551 0.4453579 4.3048417 11 La 3.2881636 0.0000000 0.7735110 0.0000000 5.0079644 0.0000000 0.9669135 -0.0000000 3.3180573 12 La 3.2881636 0.0000000 -0.7735110 0.0000000 5.0079644 0.0000000 -0.9669135 -0.0000000 3.3180573 13 La 3.6107922 0.0548832 -0.5252484 -0.0284562 4.5560507 -0.2028074 -0.7543551 -0.4453579 4.3048417 14 La 3.6107922 0.0548832 0.5252484 -0.0284562 4.5560507 0.2028074 0.7543551 0.4453579 4.3048417 15 La 3.2881636 0.0000000 -0.7735110 0.0000000 5.0079644 0.0000000 -0.9669135 -0.0000000 3.3180573 16 La 3.6107922 0.0548832 -0.5252484 -0.0284562 4.5560507 -0.2028074 -0.7543551 -0.4453579 4.3048417 17 Te -2.3771969 0.0215939 0.0606617 0.1688586 -2.7026632 0.1511813 0.0226090 -0.1037660 -2.4638721 18 Te -2.3771969 -0.0215939 0.0606617 -0.1688586 -2.7026632 -0.1511813 0.0226090 0.1037660 -2.4638721 19 Te -2.3771969 0.0215939 -0.0606617 0.1688586 -2.7026632 -0.1511813 -0.0226090 0.1037660 -2.4638721 20 Te -2.9342424 0.0000000 -0.5763497 0.0000000 -2.6438066 0.0000000 0.0727663 -0.0000000 -2.7800265 21 Te -2.3771969 0.0215939 -0.0606617 0.1688586 -2.7026632 -0.1511813 -0.0226090 0.1037660 -2.4638721 22 Te -2.3771969 -0.0215939 0.0606617 -0.1688586 -2.7026632 -0.1511813 0.0226090 0.1037660 -2.4638721 23 Te -2.9342424 0.0000000 0.5763497 0.0000000 -2.6438066 0.0000000 -0.0727663 -0.0000000 -2.7800265 24 Te -2.3771969 -0.0215939 -0.0606617 -0.1688586 -2.7026632 0.1511813 -0.0226090 -0.1037660 -2.4638721 25 Te -2.3771969 0.0215939 0.0606617 0.1688586 -2.7026632 0.1511813 0.0226090 -0.1037660 -2.4638721 26 Te -2.9342424 0.0000000 -0.5763497 0.0000000 -2.6438066 0.0000000 0.0727663 -0.0000000 -2.7800265 27 Te -2.3771969 -0.0215939 -0.0606617 -0.1688586 -2.7026632 0.1511813 -0.0226090 -0.1037660 -2.4638721 28 Te -2.9342424 0.0000000 0.5763497 0.0000000 -2.6438066 0.0000000 -0.0727663 -0.0000000 -2.7800265 29 N -3.8157896 0.1093963 -0.1008771 -0.1271249 -5.0242030 -0.2386253 -0.0368066 0.1233309 -3.8999783 30 N -3.8157896 -0.1093963 0.1008771 0.1271249 -5.0242030 -0.2386253 0.0368066 0.1233309 -3.8999783 31 N -3.8157896 0.1093963 0.1008771 -0.1271249 -5.0242030 0.2386253 0.0368066 -0.1233309 -3.8999783 32 N -3.8157896 0.1093963 -0.1008771 -0.1271249 -5.0242030 -0.2386253 -0.0368066 0.1233309 -3.8999783 33 N -3.8157896 -0.1093963 0.1008771 0.1271249 -5.0242030 -0.2386253 0.0368066 0.1233309 -3.8999783 34 N -3.8157896 -0.1093963 -0.1008771 0.1271249 -5.0242030 0.2386253 -0.0368066 -0.1233309 -3.8999783 35 N -3.8157896 0.1093963 0.1008771 -0.1271249 -5.0242030 0.2386253 0.0368066 -0.1233309 -3.8999783 36 N -3.8157896 -0.1093963 -0.1008771 0.1271249 -5.0242030 0.2386253 -0.0368066 -0.1233309 -3.8999783 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.160 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.667 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 9.224 ( 0.000 0.000 0.000) 0.000 9.274 ( 0.000 0.000 0.000) 0.000 9.688 ( 0.000 0.000 0.000) 0.000 9.727 ( 0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 9.871 ( 0.000 0.000 0.000) 0.000 10.023 ( 0.000 0.000 0.000) 0.000 10.085 ( 0.000 0.000 0.000) 0.000 10.447 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 12.191 ( 0.000 0.000 0.000) 0.000 12.592 ( 0.000 0.000 0.000) 0.000 12.765 ( 0.000 0.000 0.000) 0.000 12.786 ( 0.000 0.000 0.000) 0.000 12.822 ( 0.000 0.000 0.000) 0.000 12.929 ( 0.000 0.000 0.000) 0.000 13.018 ( 0.000 0.000 0.000) 0.000 13.744 ( 0.000 0.000 0.000) 0.000 14.438 ( 0.000 0.000 0.000) 0.000 14.726 ( 0.000 0.000 0.000) 0.000 15.368 ( 0.000 0.000 0.000) 0.000 16.076 ( 0.000 0.000 0.000) 0.000 16.359 ( 0.000 0.000 0.000) 0.000 16.432 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 16.250 0.000 0.000) 16.250 0.376 ( 19.396 0.000 0.000) 19.396 0.717 ( 36.152 0.000 0.000) 36.152 1.235 ( -0.363 0.000 0.000) 0.363 1.312 ( -4.124 0.000 0.000) 4.124 1.454 ( 3.074 0.000 0.000) 3.074 1.469 ( 0.429 0.000 0.000) 0.429 1.543 ( -0.076 0.000 0.000) 0.076 1.564 ( 6.872 0.000 0.000) 6.872 1.653 ( 0.295 0.000 0.000) 0.295 1.695 ( 3.082 0.000 0.000) 3.082 1.773 ( 2.792 0.000 0.000) 2.792 1.786 ( 2.810 0.000 0.000) 2.810 1.853 ( 0.836 0.000 0.000) 0.836 1.861 ( 0.741 0.000 0.000) 0.741 1.874 ( -2.133 0.000 0.000) 2.133 1.960 ( -1.189 0.000 0.000) 1.189 2.057 ( -1.610 0.000 0.000) 1.610 2.083 ( 3.288 0.000 0.000) 3.288 2.264 ( 2.713 0.000 0.000) 2.713 2.270 ( 1.364 0.000 0.000) 1.364 2.310 ( -2.980 0.000 0.000) 2.980 2.363 ( -3.936 0.000 0.000) 3.936 2.374 ( -4.606 0.000 0.000) 4.606 2.430 ( -0.602 0.000 0.000) 0.602 2.444 ( 2.693 0.000 0.000) 2.693 2.486 ( -5.770 0.000 0.000) 5.770 2.521 ( 1.558 0.000 0.000) 1.558 2.534 ( -3.619 0.000 0.000) 3.619 2.538 ( -3.441 0.000 0.000) 3.441 2.595 ( -0.630 0.000 0.000) 0.630 2.621 ( -0.615 0.000 0.000) 0.615 2.664 ( 2.069 0.000 0.000) 2.069 2.732 ( 1.019 0.000 0.000) 1.019 2.756 ( -3.141 0.000 0.000) 3.141 2.772 ( 1.235 0.000 0.000) 1.235 2.774 ( -1.434 0.000 0.000) 1.434 2.778 ( -1.112 0.000 0.000) 1.112 2.824 ( -1.728 0.000 0.000) 1.728 2.840 ( 5.057 0.000 0.000) 5.057 2.842 ( 0.189 0.000 0.000) 0.189 2.889 ( -1.945 0.000 0.000) 1.945 2.909 ( 3.233 0.000 0.000) 3.233 3.034 ( -1.541 0.000 0.000) 1.541 3.053 ( 2.279 0.000 0.000) 2.279 3.062 ( 5.210 0.000 0.000) 5.210 3.078 ( -0.612 0.000 0.000) 0.612 3.122 ( -0.478 0.000 0.000) 0.478 3.129 ( 1.539 0.000 0.000) 1.539 3.188 ( -5.427 0.000 0.000) 5.427 3.198 ( 2.647 0.000 0.000) 2.647 3.222 ( -2.247 0.000 0.000) 2.247 3.348 ( -0.690 0.000 0.000) 0.690 3.370 ( 0.560 0.000 0.000) 0.560 3.411 ( -2.585 0.000 0.000) 2.585 3.443 ( 2.392 0.000 0.000) 2.392 3.451 ( 0.653 0.000 0.000) 0.653 3.516 ( 1.787 0.000 0.000) 1.787 3.586 ( -7.907 0.000 0.000) 7.907 3.603 ( 6.976 0.000 0.000) 6.976 3.638 ( -0.022 0.000 0.000) 0.022 3.724 ( -1.312 0.000 0.000) 1.312 3.731 ( 0.097 0.000 0.000) 0.097 3.809 ( 1.094 0.000 0.000) 1.094 3.828 ( 0.622 0.000 0.000) 0.622 3.980 ( 2.463 0.000 0.000) 2.463 4.040 ( -2.389 0.000 0.000) 2.389 4.144 ( -1.045 0.000 0.000) 1.045 4.176 ( 0.290 0.000 0.000) 0.290 4.238 ( 3.512 0.000 0.000) 3.512 4.286 ( 0.822 0.000 0.000) 0.822 4.310 ( 0.320 0.000 0.000) 0.320 4.639 ( -2.808 0.000 0.000) 2.808 4.705 ( -4.860 0.000 0.000) 4.860 4.780 ( 3.526 0.000 0.000) 3.526 4.817 ( -0.036 0.000 0.000) 0.036 4.953 ( -0.349 0.000 0.000) 0.349 5.143 ( -3.697 0.000 0.000) 3.697 5.570 ( -0.430 0.000 0.000) 0.430 5.588 ( -0.797 0.000 0.000) 0.797 5.628 ( 1.226 0.000 0.000) 1.226 5.830 ( -0.971 0.000 0.000) 0.971 6.077 ( -0.213 0.000 0.000) 0.213 6.219 ( -1.499 0.000 0.000) 1.499 9.226 ( 0.364 0.000 0.000) 0.364 9.273 ( 0.001 0.000 0.000) 0.001 9.681 ( -0.618 0.000 0.000) 0.618 9.716 ( -1.046 0.000 0.000) 1.046 9.824 ( 1.058 0.000 0.000) 1.058 9.870 ( -0.127 0.000 0.000) 0.127 10.074 ( 4.746 0.000 0.000) 4.746 10.114 ( 2.928 0.000 0.000) 2.928 10.453 ( 0.607 0.000 0.000) 0.607 10.478 ( 0.458 0.000 0.000) 0.458 12.210 ( 1.761 0.000 0.000) 1.761 12.728 ( 0.825 0.000 0.000) 0.825 12.845 ( 2.294 0.000 0.000) 2.294 12.931 ( -0.045 0.000 0.000) 0.045 12.980 ( 14.969 0.000 0.000) 14.969 13.025 ( 0.579 0.000 0.000) 0.579 13.266 ( -11.300 0.000 0.000) 11.300 14.413 ( -2.409 0.000 0.000) 2.409 14.516 ( -6.307 0.000 0.000) 6.307 14.666 ( -5.830 0.000 0.000) 5.830 15.388 ( 2.164 0.000 0.000) 2.164 16.043 ( -6.870 0.000 0.000) 6.870 16.383 ( 2.303 0.000 0.000) 2.303 16.462 ( 2.413 0.000 0.000) 2.413 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 14.417 0.000 0.000) 14.417 0.746 ( 18.966 0.000 0.000) 18.966 1.191 ( -4.513 0.000 0.000) 4.513 1.265 ( -0.531 0.000 0.000) 0.531 1.369 ( 30.000 0.000 0.000) 30.000 1.449 ( -2.480 0.000 0.000) 2.480 1.531 ( 4.595 0.000 0.000) 4.595 1.583 ( 3.690 0.000 0.000) 3.690 1.663 ( 0.512 0.000 0.000) 0.512 1.679 ( 4.409 0.000 0.000) 4.409 1.718 ( -8.758 0.000 0.000) 8.758 1.741 ( 2.038 0.000 0.000) 2.038 1.799 ( 0.507 0.000 0.000) 0.507 1.873 ( 2.318 0.000 0.000) 2.318 1.908 ( 4.870 0.000 0.000) 4.870 1.924 ( -2.563 0.000 0.000) 2.563 1.950 ( 5.701 0.000 0.000) 5.701 2.048 ( 1.149 0.000 0.000) 1.149 2.142 ( 2.450 0.000 0.000) 2.450 2.232 ( -4.835 0.000 0.000) 4.835 2.237 ( -6.179 0.000 0.000) 6.179 2.282 ( -0.573 0.000 0.000) 0.573 2.330 ( 1.548 0.000 0.000) 1.548 2.340 ( -6.204 0.000 0.000) 6.204 2.365 ( 2.922 0.000 0.000) 2.922 2.452 ( -4.884 0.000 0.000) 4.884 2.462 ( -1.862 0.000 0.000) 1.862 2.472 ( 2.554 0.000 0.000) 2.554 2.501 ( 2.602 0.000 0.000) 2.602 2.520 ( -1.904 0.000 0.000) 1.904 2.580 ( -0.923 0.000 0.000) 0.923 2.620 ( 0.447 0.000 0.000) 0.447 2.661 ( -1.729 0.000 0.000) 1.729 2.687 ( -3.478 0.000 0.000) 3.478 2.719 ( -2.219 0.000 0.000) 2.219 2.757 ( -5.534 0.000 0.000) 5.534 2.780 ( 1.649 0.000 0.000) 1.649 2.783 ( 1.638 0.000 0.000) 1.638 2.787 ( 0.546 0.000 0.000) 0.546 2.865 ( -1.008 0.000 0.000) 1.008 2.871 ( 2.696 0.000 0.000) 2.696 2.894 ( -0.385 0.000 0.000) 0.385 2.949 ( 0.333 0.000 0.000) 0.333 3.034 ( 2.087 0.000 0.000) 2.087 3.082 ( 1.044 0.000 0.000) 1.044 3.095 ( -0.514 0.000 0.000) 0.514 3.114 ( -1.027 0.000 0.000) 1.027 3.115 ( -1.007 0.000 0.000) 1.007 3.134 ( 2.121 0.000 0.000) 2.121 3.179 ( 3.734 0.000 0.000) 3.734 3.230 ( 4.449 0.000 0.000) 4.449 3.270 ( 2.984 0.000 0.000) 2.984 3.334 ( -3.984 0.000 0.000) 3.984 3.338 ( -0.279 0.000 0.000) 0.279 3.378 ( -0.258 0.000 0.000) 0.258 3.437 ( -5.392 0.000 0.000) 5.392 3.441 ( -0.293 0.000 0.000) 0.293 3.472 ( 1.434 0.000 0.000) 1.434 3.585 ( 2.679 0.000 0.000) 2.679 3.627 ( -1.377 0.000 0.000) 1.377 3.651 ( -7.043 0.000 0.000) 7.043 3.694 ( -2.028 0.000 0.000) 2.028 3.761 ( 8.957 0.000 0.000) 8.957 3.803 ( -1.425 0.000 0.000) 1.425 3.838 ( -0.910 0.000 0.000) 0.910 4.009 ( 1.748 0.000 0.000) 1.748 4.076 ( 5.359 0.000 0.000) 5.359 4.123 ( -1.073 0.000 0.000) 1.073 4.162 ( -2.163 0.000 0.000) 2.163 4.292 ( 1.242 0.000 0.000) 1.242 4.296 ( 1.873 0.000 0.000) 1.873 4.342 ( 1.875 0.000 0.000) 1.875 4.559 ( -5.705 0.000 0.000) 5.705 4.589 ( -6.304 0.000 0.000) 6.304 4.824 ( 0.971 0.000 0.000) 0.971 4.858 ( 4.142 0.000 0.000) 4.142 4.950 ( -0.004 0.000 0.000) 0.004 5.049 ( -5.624 0.000 0.000) 5.624 5.560 ( -0.581 0.000 0.000) 0.581 5.569 ( -1.022 0.000 0.000) 1.022 5.661 ( 2.149 0.000 0.000) 2.149 5.802 ( -1.903 0.000 0.000) 1.903 6.076 ( 0.336 0.000 0.000) 0.336 6.180 ( -2.391 0.000 0.000) 2.391 9.241 ( 1.064 0.000 0.000) 1.064 9.275 ( 0.112 0.000 0.000) 0.112 9.669 ( -0.553 0.000 0.000) 0.553 9.692 ( -1.302 0.000 0.000) 1.302 9.842 ( 0.758 0.000 0.000) 0.758 9.866 ( -0.267 0.000 0.000) 0.267 10.175 ( 4.878 0.000 0.000) 4.878 10.184 ( 3.783 0.000 0.000) 3.783 10.469 ( 1.016 0.000 0.000) 1.016 10.489 ( 0.617 0.000 0.000) 0.617 12.258 ( 3.646 0.000 0.000) 3.646 12.785 ( 4.471 0.000 0.000) 4.471 12.879 ( -9.133 0.000 0.000) 9.133 12.906 ( 3.762 0.000 0.000) 3.762 13.027 ( -8.557 0.000 0.000) 8.557 13.035 ( 0.260 0.000 0.000) 0.260 13.329 ( 20.062 0.000 0.000) 20.062 14.338 ( -11.887 0.000 0.000) 11.887 14.361 ( -2.447 0.000 0.000) 2.447 14.527 ( -7.739 0.000 0.000) 7.739 15.453 ( 4.596 0.000 0.000) 4.596 15.885 ( -8.892 0.000 0.000) 8.892 16.439 ( 3.169 0.000 0.000) 3.169 16.504 ( 1.656 0.000 0.000) 1.656 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 11.591 0.000 0.000) 11.591 1.065 ( -8.391 0.000 0.000) 8.391 1.104 ( 17.961 0.000 0.000) 17.961 1.292 ( 3.235 0.000 0.000) 3.235 1.375 ( -4.745 0.000 0.000) 4.745 1.430 ( -15.148 0.000 0.000) 15.148 1.618 ( 3.378 0.000 0.000) 3.378 1.661 ( -1.024 0.000 0.000) 1.024 1.662 ( 4.039 0.000 0.000) 4.039 1.716 ( -0.770 0.000 0.000) 0.770 1.795 ( 3.476 0.000 0.000) 3.476 1.838 ( 3.338 0.000 0.000) 3.338 1.864 ( -3.502 0.000 0.000) 3.502 1.887 ( 3.543 0.000 0.000) 3.543 1.902 ( 12.733 0.000 0.000) 12.733 2.007 ( 0.237 0.000 0.000) 0.237 2.019 ( 6.057 0.000 0.000) 6.057 2.102 ( 4.281 0.000 0.000) 4.281 2.131 ( -5.560 0.000 0.000) 5.560 2.140 ( -1.210 0.000 0.000) 1.210 2.185 ( 0.810 0.000 0.000) 0.810 2.203 ( -5.897 0.000 0.000) 5.897 2.301 ( 1.335 0.000 0.000) 1.335 2.359 ( -4.336 0.000 0.000) 4.336 2.366 ( -0.372 0.000 0.000) 0.372 2.399 ( 1.277 0.000 0.000) 1.277 2.458 ( -0.985 0.000 0.000) 0.985 2.501 ( 3.287 0.000 0.000) 3.287 2.526 ( 2.206 0.000 0.000) 2.206 2.538 ( 0.905 0.000 0.000) 0.905 2.546 ( -3.254 0.000 0.000) 3.254 2.613 ( -6.834 0.000 0.000) 6.834 2.627 ( -0.740 0.000 0.000) 0.740 2.638 ( 1.437 0.000 0.000) 1.437 2.643 ( -2.453 0.000 0.000) 2.453 2.675 ( -2.215 0.000 0.000) 2.215 2.800 ( 0.987 0.000 0.000) 0.987 2.814 ( 0.966 0.000 0.000) 0.966 2.835 ( 4.274 0.000 0.000) 4.274 2.841 ( -0.910 0.000 0.000) 0.910 2.863 ( -1.976 0.000 0.000) 1.976 2.917 ( -3.412 0.000 0.000) 3.412 2.944 ( 4.976 0.000 0.000) 4.976 3.055 ( -5.114 0.000 0.000) 5.114 3.074 ( 1.338 0.000 0.000) 1.338 3.083 ( 0.240 0.000 0.000) 0.240 3.091 ( -0.851 0.000 0.000) 0.851 3.100 ( -0.632 0.000 0.000) 0.632 3.188 ( 1.438 0.000 0.000) 1.438 3.201 ( -2.424 0.000 0.000) 2.424 3.266 ( 4.712 0.000 0.000) 4.712 3.310 ( 2.400 0.000 0.000) 2.400 3.336 ( -0.093 0.000 0.000) 0.093 3.348 ( -2.689 0.000 0.000) 2.689 3.389 ( 4.407 0.000 0.000) 4.407 3.422 ( 2.487 0.000 0.000) 2.487 3.437 ( -0.588 0.000 0.000) 0.588 3.509 ( -6.551 0.000 0.000) 6.551 3.514 ( 3.171 0.000 0.000) 3.171 3.582 ( -3.227 0.000 0.000) 3.227 3.616 ( 1.144 0.000 0.000) 1.144 3.649 ( -2.302 0.000 0.000) 2.302 3.774 ( -0.752 0.000 0.000) 0.752 3.794 ( -2.578 0.000 0.000) 2.578 3.935 ( 8.733 0.000 0.000) 8.733 4.064 ( 2.797 0.000 0.000) 2.797 4.082 ( -6.107 0.000 0.000) 6.107 4.102 ( -1.299 0.000 0.000) 1.299 4.191 ( 6.331 0.000 0.000) 6.331 4.292 ( -2.829 0.000 0.000) 2.829 4.357 ( 5.294 0.000 0.000) 5.294 4.374 ( 1.794 0.000 0.000) 1.794 4.436 ( -5.430 0.000 0.000) 5.430 4.473 ( -6.146 0.000 0.000) 6.146 4.861 ( 3.074 0.000 0.000) 3.074 4.924 ( 2.394 0.000 0.000) 2.394 4.942 ( -5.135 0.000 0.000) 5.135 4.949 ( -0.368 0.000 0.000) 0.368 5.551 ( -0.237 0.000 0.000) 0.237 5.553 ( -0.496 0.000 0.000) 0.496 5.708 ( 2.611 0.000 0.000) 2.611 5.759 ( -2.533 0.000 0.000) 2.533 6.094 ( 1.498 0.000 0.000) 1.498 6.132 ( -2.377 0.000 0.000) 2.377 9.262 ( 0.962 0.000 0.000) 0.962 9.274 ( -0.289 0.000 0.000) 0.289 9.663 ( 0.039 0.000 0.000) 0.039 9.671 ( -0.772 0.000 0.000) 0.772 9.853 ( 0.423 0.000 0.000) 0.423 9.860 ( -0.332 0.000 0.000) 0.332 10.241 ( 1.736 0.000 0.000) 1.736 10.242 ( 1.785 0.000 0.000) 1.785 10.488 ( 0.823 0.000 0.000) 0.823 10.497 ( 0.025 0.000 0.000) 0.025 12.374 ( 8.819 0.000 0.000) 8.819 12.605 ( -14.767 0.000 0.000) 14.767 12.878 ( 4.610 0.000 0.000) 4.610 12.950 ( -2.913 0.000 0.000) 2.913 12.978 ( 3.372 0.000 0.000) 3.372 13.026 ( -1.425 0.000 0.000) 1.425 13.717 ( 19.485 0.000 0.000) 19.485 14.065 ( -16.291 0.000 0.000) 16.291 14.339 ( 0.678 0.000 0.000) 0.678 14.396 ( -5.187 0.000 0.000) 5.187 15.565 ( 6.916 0.000 0.000) 6.916 15.715 ( -8.484 0.000 0.000) 8.484 16.494 ( 2.247 0.000 0.000) 2.247 16.519 ( -0.267 0.000 0.000) 0.267 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.000 18.155 0.000) 18.155 0.408 ( 0.000 19.020 0.000) 19.020 0.849 ( 0.000 34.920 0.000) 34.920 1.185 ( 0.000 -16.827 0.000) 16.827 1.205 ( 0.000 -17.328 0.000) 17.328 1.384 ( 0.000 10.561 0.000) 10.561 1.492 ( 0.000 1.241 0.000) 1.241 1.550 ( 0.000 6.396 0.000) 6.396 1.574 ( 0.000 -2.097 0.000) 2.097 1.615 ( 0.000 7.902 0.000) 7.902 1.771 ( 0.000 4.761 0.000) 4.761 1.835 ( 0.000 1.292 0.000) 1.292 1.848 ( 0.000 6.515 0.000) 6.515 1.867 ( 0.000 0.448 0.000) 0.448 1.875 ( 0.000 1.558 0.000) 1.558 1.975 ( 0.000 1.240 0.000) 1.240 2.039 ( 0.000 0.595 0.000) 0.595 2.058 ( 0.000 6.856 0.000) 6.856 2.102 ( 0.000 7.199 0.000) 7.199 2.118 ( 0.000 -4.295 0.000) 4.295 2.277 ( 0.000 -10.169 0.000) 10.169 2.278 ( 0.000 -11.069 0.000) 11.069 2.298 ( 0.000 -2.665 0.000) 2.665 2.333 ( 0.000 -6.444 0.000) 6.444 2.408 ( 0.000 1.098 0.000) 1.098 2.429 ( 0.000 -2.868 0.000) 2.868 2.456 ( 0.000 -3.794 0.000) 3.794 2.459 ( 0.000 -1.594 0.000) 1.594 2.532 ( 0.000 2.757 0.000) 2.757 2.577 ( 0.000 -0.905 0.000) 0.905 2.595 ( 0.000 -9.496 0.000) 9.496 2.650 ( 0.000 1.687 0.000) 1.687 2.685 ( 0.000 -3.721 0.000) 3.721 2.692 ( 0.000 2.920 0.000) 2.920 2.709 ( 0.000 -1.703 0.000) 1.703 2.734 ( 0.000 2.611 0.000) 2.611 2.811 ( 0.000 3.088 0.000) 3.088 2.868 ( 0.000 0.769 0.000) 0.769 2.878 ( 0.000 0.447 0.000) 0.447 2.886 ( 0.000 3.510 0.000) 3.510 2.891 ( 0.000 -3.313 0.000) 3.313 2.920 ( 0.000 -1.496 0.000) 1.496 2.947 ( 0.000 1.757 0.000) 1.757 2.995 ( 0.000 -1.934 0.000) 1.934 3.110 ( 0.000 3.176 0.000) 3.176 3.121 ( 0.000 7.121 0.000) 7.121 3.124 ( 0.000 -3.092 0.000) 3.092 3.141 ( 0.000 1.653 0.000) 1.653 3.150 ( 0.000 -2.111 0.000) 2.111 3.178 ( 0.000 -2.339 0.000) 2.339 3.202 ( 0.000 2.755 0.000) 2.755 3.231 ( 0.000 2.878 0.000) 2.878 3.287 ( 0.000 -0.415 0.000) 0.415 3.341 ( 0.000 -0.001 0.000) 0.001 3.401 ( 0.000 5.403 0.000) 5.403 3.423 ( 0.000 -0.793 0.000) 0.793 3.427 ( 0.000 -1.679 0.000) 1.679 3.445 ( 0.000 2.709 0.000) 2.709 3.491 ( 0.000 -2.666 0.000) 2.666 3.681 ( 0.000 -2.608 0.000) 2.608 3.728 ( 0.000 -1.197 0.000) 1.197 3.732 ( 0.000 4.615 0.000) 4.615 3.777 ( 0.000 1.967 0.000) 1.967 3.778 ( 0.000 0.650 0.000) 0.650 3.866 ( 0.000 1.704 0.000) 1.704 3.920 ( 0.000 -9.747 0.000) 9.747 3.939 ( 0.000 -2.591 0.000) 2.591 4.009 ( 0.000 3.264 0.000) 3.264 4.118 ( 0.000 -7.036 0.000) 7.036 4.224 ( 0.000 5.378 0.000) 5.378 4.233 ( 0.000 -3.508 0.000) 3.508 4.260 ( 0.000 4.563 0.000) 4.563 4.557 ( 0.000 -11.898 0.000) 11.898 4.561 ( 0.000 -11.199 0.000) 11.199 4.671 ( 0.000 0.587 0.000) 0.587 4.759 ( 0.000 -2.899 0.000) 2.899 5.179 ( 0.000 11.918 0.000) 11.918 5.328 ( 0.000 9.196 0.000) 9.196 5.530 ( 0.000 -4.136 0.000) 4.136 5.563 ( 0.000 -1.985 0.000) 1.985 5.709 ( 0.000 6.878 0.000) 6.878 5.894 ( 0.000 4.728 0.000) 4.728 6.022 ( 0.000 -5.142 0.000) 5.142 6.165 ( 0.000 -5.719 0.000) 5.719 9.367 ( 0.000 12.787 0.000) 12.787 9.434 ( 0.000 14.192 0.000) 14.192 9.748 ( 0.000 5.334 0.000) 5.334 9.772 ( 0.000 3.996 0.000) 3.996 9.944 ( 0.000 -4.522 0.000) 4.522 9.982 ( 0.000 -2.093 0.000) 2.093 10.203 ( 0.000 -17.957 0.000) 17.957 10.259 ( 0.000 1.419 0.000) 1.419 10.314 ( 0.000 15.923 0.000) 15.923 11.485 ( 0.000 20.260 0.000) 20.260 11.926 ( 0.000 -24.610 0.000) 24.610 12.417 ( 0.000 -15.803 0.000) 15.803 12.763 ( 0.000 -0.029 0.000) 0.029 12.778 ( 0.000 -0.582 0.000) 0.582 13.011 ( 0.000 7.529 0.000) 7.529 13.189 ( 0.000 14.633 0.000) 14.633 13.550 ( 0.000 -14.558 0.000) 14.558 14.093 ( 0.000 -24.105 0.000) 24.105 14.510 ( 0.000 6.990 0.000) 6.990 14.765 ( 0.000 0.484 0.000) 0.484 15.660 ( 0.000 19.605 0.000) 19.605 16.113 ( 0.000 3.954 0.000) 3.954 16.281 ( 0.000 -7.371 0.000) 7.371 16.379 ( 0.000 -4.797 0.000) 4.797 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 12.456 13.486 0.000) 18.359 0.649 ( 17.921 12.044 0.000) 21.592 0.996 ( 15.942 25.567 0.000) 30.130 1.209 ( 2.989 -10.844 0.000) 11.248 1.233 ( 2.626 -15.866 0.000) 16.082 1.392 ( 0.674 11.145 0.000) 11.165 1.468 ( -0.714 2.789 0.000) 2.879 1.562 ( 0.095 0.499 0.000) 0.508 1.606 ( 4.042 3.594 0.000) 5.409 1.664 ( 3.353 4.509 0.000) 5.620 1.766 ( -0.908 5.301 0.000) 5.378 1.817 ( -1.803 3.116 0.000) 3.600 1.843 ( 1.118 -0.338 0.000) 1.168 1.882 ( -0.461 0.928 0.000) 1.037 1.915 ( 2.227 4.126 0.000) 4.688 1.956 ( -2.049 4.459 0.000) 4.908 1.995 ( 2.101 0.889 0.000) 2.282 2.078 ( -2.103 5.239 0.000) 5.646 2.110 ( -0.214 -4.646 0.000) 4.651 2.154 ( 5.282 5.388 0.000) 7.546 2.241 ( -2.693 -5.883 0.000) 6.470 2.269 ( -2.572 -7.329 0.000) 7.768 2.315 ( 1.112 -6.790 0.000) 6.881 2.327 ( 1.929 -9.682 0.000) 9.872 2.394 ( -2.143 0.491 0.000) 2.199 2.426 ( -1.793 3.256 0.000) 3.717 2.456 ( 1.843 -3.763 0.000) 4.190 2.478 ( 0.866 -3.943 0.000) 4.037 2.487 ( -3.437 -1.582 0.000) 3.784 2.553 ( -1.567 0.466 0.000) 1.634 2.607 ( 0.029 -6.504 0.000) 6.504 2.632 ( -2.458 3.725 0.000) 4.463 2.649 ( -1.912 -2.810 0.000) 3.398 2.683 ( 0.201 0.660 0.000) 0.690 2.727 ( -1.589 -1.259 0.000) 2.027 2.778 ( 3.498 0.364 0.000) 3.517 2.803 ( -0.568 3.611 0.000) 3.656 2.848 ( -3.631 -1.551 0.000) 3.948 2.849 ( -2.955 4.867 0.000) 5.694 2.871 ( -0.676 1.375 0.000) 1.532 2.876 ( -1.178 2.029 0.000) 2.346 2.947 ( 3.651 -0.871 0.000) 3.753 2.958 ( -1.270 4.352 0.000) 4.534 3.000 ( 3.235 -0.160 0.000) 3.239 3.030 ( -2.203 2.145 0.000) 3.075 3.108 ( -0.015 3.124 0.000) 3.124 3.114 ( -2.352 -3.970 0.000) 4.615 3.139 ( 0.991 1.113 0.000) 1.491 3.142 ( 0.696 -2.298 0.000) 2.401 3.180 ( -2.828 -1.628 0.000) 3.263 3.214 ( -1.227 4.305 0.000) 4.476 3.235 ( 3.174 3.294 0.000) 4.574 3.272 ( -1.618 -0.994 0.000) 1.899 3.340 ( 0.221 -0.530 0.000) 0.574 3.382 ( -1.607 -2.635 0.000) 3.087 3.427 ( 1.761 0.232 0.000) 1.776 3.449 ( -0.927 0.326 0.000) 0.982 3.517 ( 4.805 0.645 0.000) 4.848 3.546 ( 4.496 -4.144 0.000) 6.114 3.660 ( -4.812 5.649 0.000) 7.421 3.682 ( -0.335 -3.950 0.000) 3.964 3.696 ( -0.740 2.996 0.000) 3.086 3.751 ( -0.914 1.481 0.000) 1.740 3.808 ( -3.598 -3.391 0.000) 4.944 3.828 ( 1.977 1.900 0.000) 2.742 3.932 ( 1.139 -2.813 0.000) 3.034 3.982 ( 3.324 -1.391 0.000) 3.603 4.132 ( 6.007 -4.750 0.000) 7.658 4.138 ( 1.317 -5.904 0.000) 6.049 4.226 ( 0.544 3.657 0.000) 3.697 4.243 ( 1.055 -1.437 0.000) 1.783 4.283 ( 2.119 2.566 0.000) 3.328 4.545 ( -1.702 -10.671 0.000) 10.806 4.584 ( 2.249 -12.061 0.000) 12.269 4.645 ( -2.550 0.403 0.000) 2.581 4.722 ( -3.512 -2.819 0.000) 4.503 5.181 ( 0.238 12.036 0.000) 12.039 5.305 ( -2.028 9.796 0.000) 10.004 5.529 ( -0.077 -3.917 0.000) 3.918 5.561 ( -0.184 -2.322 0.000) 2.329 5.708 ( 0.017 6.517 0.000) 6.517 5.881 ( -1.277 4.529 0.000) 4.706 6.011 ( -0.770 -5.219 0.000) 5.275 6.149 ( -1.552 -5.753 0.000) 5.958 9.371 ( 0.523 12.894 0.000) 12.904 9.435 ( 0.094 14.257 0.000) 14.257 9.743 ( -0.447 5.489 0.000) 5.507 9.766 ( -0.574 4.184 0.000) 4.223 9.967 ( 1.801 -4.172 0.000) 4.544 9.981 ( -0.253 -1.213 0.000) 1.239 10.216 ( 1.263 -17.604 0.000) 17.649 10.275 ( 1.147 -10.531 0.000) 10.594 10.332 ( 2.198 25.948 0.000) 26.041 10.968 ( -28.944 49.355 0.000) 57.216 11.943 ( 1.591 -24.902 0.000) 24.953 12.506 ( 0.837 -26.363 0.000) 26.376 12.755 ( 2.336 2.614 0.000) 3.506 12.932 ( 11.982 -3.975 0.000) 12.624 13.054 ( 2.456 8.305 0.000) 8.661 13.199 ( 1.116 14.897 0.000) 14.938 13.424 ( -9.010 4.223 0.000) 9.951 14.090 ( -0.053 -22.892 0.000) 22.892 14.359 ( -10.765 -1.102 0.000) 10.821 14.726 ( -5.756 -2.312 0.000) 6.203 15.671 ( 1.193 19.399 0.000) 19.435 16.058 ( -4.898 4.571 0.000) 6.700 16.301 ( 2.000 -7.644 0.000) 7.902 16.396 ( 1.423 -5.894 0.000) 6.063 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 15.540 7.245 0.000) 17.146 0.924 ( 11.845 17.630 0.000) 21.240 1.243 ( 3.239 -1.468 0.000) 3.556 1.286 ( 2.190 -7.990 0.000) 8.285 1.397 ( -0.550 10.466 0.000) 10.481 1.428 ( 20.156 4.632 0.000) 20.681 1.490 ( 2.795 -1.198 0.000) 3.041 1.590 ( 2.505 0.278 0.000) 2.520 1.664 ( 1.252 0.735 0.000) 1.451 1.680 ( -2.338 1.793 0.000) 2.946 1.761 ( 1.429 5.447 0.000) 5.632 1.770 ( -2.288 5.961 0.000) 6.384 1.837 ( -1.347 -1.576 0.000) 2.073 1.910 ( 5.264 0.725 0.000) 5.313 1.912 ( -2.355 4.438 0.000) 5.024 1.989 ( 3.329 3.609 0.000) 4.910 2.038 ( -1.632 0.146 0.000) 1.638 2.057 ( 3.854 0.096 0.000) 3.855 2.083 ( -3.714 -3.922 0.000) 5.402 2.194 ( -2.565 0.974 0.000) 2.744 2.216 ( -0.075 -1.806 0.000) 1.808 2.271 ( 5.101 -0.127 0.000) 5.102 2.323 ( -2.663 1.571 0.000) 3.092 2.336 ( -0.166 -6.195 0.000) 6.197 2.379 ( -2.748 -1.225 0.000) 3.009 2.397 ( 4.551 -9.064 0.000) 10.142 2.431 ( -1.972 -1.291 0.000) 2.357 2.450 ( -3.566 -2.728 0.000) 4.489 2.482 ( -1.824 0.702 0.000) 1.954 2.540 ( 2.367 -0.260 0.000) 2.381 2.585 ( -2.408 3.162 0.000) 3.974 2.599 ( -3.015 -1.441 0.000) 3.342 2.633 ( 3.850 -2.122 0.000) 4.396 2.684 ( -0.840 2.718 0.000) 2.845 2.688 ( -2.636 -4.182 0.000) 4.944 2.763 ( -4.097 -0.928 0.000) 4.201 2.769 ( -3.547 4.604 0.000) 5.812 2.796 ( -0.628 1.546 0.000) 1.668 2.797 ( -0.891 1.870 0.000) 2.071 2.849 ( -1.435 2.598 0.000) 2.968 2.925 ( 2.817 1.153 0.000) 3.044 2.936 ( 0.016 0.591 0.000) 0.591 3.015 ( 0.359 -2.028 0.000) 2.059 3.016 ( 2.785 -1.553 0.000) 3.189 3.043 ( 0.096 -1.361 0.000) 1.364 3.063 ( -1.505 -2.606 0.000) 3.009 3.094 ( -1.367 -0.832 0.000) 1.600 3.162 ( 1.980 0.458 0.000) 2.032 3.180 ( 2.998 -3.122 0.000) 4.328 3.195 ( 3.059 4.438 0.000) 5.391 3.197 ( -0.766 6.374 0.000) 6.420 3.245 ( -0.112 -3.499 0.000) 3.501 3.282 ( -1.277 0.491 0.000) 1.368 3.346 ( 0.186 -1.633 0.000) 1.643 3.367 ( 0.825 -0.123 0.000) 0.834 3.395 ( -2.251 1.573 0.000) 2.746 3.439 ( -0.214 -0.344 0.000) 0.405 3.571 ( -0.845 -3.322 0.000) 3.428 3.585 ( -2.095 4.743 0.000) 5.185 3.633 ( 3.181 -4.621 0.000) 5.610 3.651 ( -2.122 -1.672 0.000) 2.701 3.689 ( -0.669 5.497 0.000) 5.538 3.742 ( -0.303 1.950 0.000) 1.973 3.756 ( -1.289 -4.539 0.000) 4.719 3.865 ( 2.754 2.723 0.000) 3.872 3.984 ( 3.984 -0.329 0.000) 3.997 4.063 ( 4.864 -1.506 0.000) 5.092 4.142 ( -0.817 -1.307 0.000) 1.541 4.168 ( -1.418 -1.552 0.000) 2.102 4.251 ( 1.505 -1.718 0.000) 2.284 4.279 ( 2.468 -2.050 0.000) 3.208 4.325 ( 1.973 1.389 0.000) 2.413 4.488 ( -4.426 -7.918 0.000) 9.071 4.578 ( -4.379 0.121 0.000) 4.380 4.619 ( 1.018 -12.575 0.000) 12.616 4.650 ( -3.116 -4.846 0.000) 5.761 5.191 ( 0.840 12.249 0.000) 12.278 5.265 ( -1.835 11.252 0.000) 11.401 5.528 ( 0.061 -3.274 0.000) 3.275 5.555 ( -0.472 -2.262 0.000) 2.311 5.715 ( 0.869 5.258 0.000) 5.329 5.846 ( -2.324 4.079 0.000) 4.694 6.003 ( 0.091 -5.793 0.000) 5.793 6.109 ( -2.492 -5.859 0.000) 6.367 9.390 ( 1.298 13.227 0.000) 13.291 9.437 ( 0.022 14.279 0.000) 14.279 9.734 ( -0.380 5.788 0.000) 5.801 9.751 ( -0.840 4.888 0.000) 4.959 9.973 ( -0.452 0.068 0.000) 0.457 9.988 ( 0.086 -2.195 0.000) 2.196 10.248 ( 1.800 -17.421 0.000) 17.513 10.289 ( 0.364 -16.817 0.000) 16.821 10.398 ( 4.160 28.976 0.000) 29.273 10.626 ( -8.894 43.287 0.000) 44.192 11.985 ( 2.998 -25.437 0.000) 25.613 12.421 ( -8.408 -32.241 0.000) 33.319 12.835 ( 5.296 5.038 0.000) 7.310 13.068 ( -1.059 9.823 0.000) 9.880 13.198 ( 10.880 -5.116 0.000) 12.023 13.241 ( 6.885 12.034 0.000) 13.864 13.292 ( -3.968 15.629 0.000) 16.125 14.109 ( 2.555 -19.105 0.000) 19.275 14.125 ( -13.710 -8.487 0.000) 16.124 14.567 ( -9.746 -5.972 0.000) 11.430 15.706 ( 2.497 18.446 0.000) 18.614 15.952 ( -5.617 7.976 0.000) 9.755 16.350 ( 2.800 -8.244 0.000) 8.707 16.421 ( 0.923 -7.585 0.000) 7.641 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 12.402 3.029 0.000) 12.766 1.127 ( 8.528 17.496 0.000) 19.464 1.281 ( 1.331 -0.056 0.000) 1.332 1.299 ( -0.942 13.930 0.000) 13.962 1.361 ( -2.215 -0.558 0.000) 2.284 1.456 ( -9.692 1.326 0.000) 9.782 1.567 ( 2.460 -3.299 0.000) 4.115 1.604 ( -1.435 -1.687 0.000) 2.215 1.683 ( 3.330 0.046 0.000) 3.330 1.737 ( -1.385 2.254 0.000) 2.645 1.790 ( 2.041 1.991 0.000) 2.852 1.836 ( 1.177 0.474 0.000) 1.269 1.860 ( 2.966 0.021 0.000) 2.966 1.873 ( 5.307 1.023 0.000) 5.404 1.998 ( 0.337 0.675 0.000) 0.755 1.998 ( 0.648 0.553 0.000) 0.852 2.024 ( -0.269 -4.597 0.000) 4.605 2.055 ( 1.714 -3.915 0.000) 4.274 2.107 ( 1.582 5.331 0.000) 5.561 2.175 ( -3.804 2.179 0.000) 4.384 2.191 ( 3.454 -0.173 0.000) 3.458 2.283 ( -3.458 4.231 0.000) 5.464 2.305 ( -1.882 -3.404 0.000) 3.889 2.342 ( -2.739 0.107 0.000) 2.741 2.360 ( 0.673 3.995 0.000) 4.051 2.361 ( 0.222 -0.582 0.000) 0.623 2.432 ( 3.081 -7.277 0.000) 7.902 2.476 ( 2.470 -2.300 0.000) 3.375 2.486 ( -0.159 -5.327 0.000) 5.329 2.544 ( 2.228 3.259 0.000) 3.948 2.567 ( -2.604 -3.308 0.000) 4.210 2.602 ( -2.861 -2.701 0.000) 3.935 2.607 ( 3.089 -2.335 0.000) 3.872 2.623 ( -3.708 3.523 0.000) 5.114 2.679 ( -3.772 0.359 0.000) 3.789 2.692 ( -3.432 -2.666 0.000) 4.346 2.742 ( 2.420 2.547 0.000) 3.514 2.779 ( -1.313 3.329 0.000) 3.578 2.837 ( 0.629 1.277 0.000) 1.424 2.842 ( 6.341 -0.011 0.000) 6.341 2.875 ( -2.408 0.968 0.000) 2.595 2.986 ( -5.252 -1.214 0.000) 5.391 3.024 ( 3.342 3.161 0.000) 4.601 3.035 ( 1.650 -3.698 0.000) 4.050 3.046 ( -0.121 -3.667 0.000) 3.669 3.062 ( -0.096 3.530 0.000) 3.532 3.079 ( 0.166 -0.132 0.000) 0.212 3.130 ( -5.544 3.694 0.000) 6.662 3.201 ( 1.702 -1.439 0.000) 2.229 3.222 ( -0.273 -2.189 0.000) 2.206 3.233 ( 0.583 -0.936 0.000) 1.102 3.234 ( 0.888 0.491 0.000) 1.015 3.284 ( 3.255 -0.678 0.000) 3.325 3.338 ( -1.850 -0.642 0.000) 1.958 3.399 ( 2.066 -0.732 0.000) 2.192 3.421 ( 3.303 0.764 0.000) 3.391 3.429 ( -0.812 -0.603 0.000) 1.012 3.498 ( -4.777 -1.935 0.000) 5.154 3.574 ( 0.889 2.321 0.000) 2.485 3.607 ( -2.297 -1.019 0.000) 2.513 3.672 ( 1.441 -2.137 0.000) 2.577 3.692 ( 0.112 5.258 0.000) 5.260 3.729 ( -1.351 -1.436 0.000) 1.972 3.730 ( -0.837 2.907 0.000) 3.025 3.955 ( 6.105 0.629 0.000) 6.138 4.051 ( 0.149 -1.154 0.000) 1.163 4.090 ( -1.607 -0.385 0.000) 1.652 4.118 ( -1.628 0.216 0.000) 1.642 4.189 ( 5.320 0.112 0.000) 5.322 4.261 ( -1.082 -2.261 0.000) 2.507 4.322 ( 1.793 -4.855 0.000) 5.176 4.377 ( 4.251 2.051 0.000) 4.720 4.385 ( -5.303 -4.961 0.000) 7.262 4.479 ( -5.643 0.662 0.000) 5.681 4.617 ( -0.397 -9.274 0.000) 9.283 4.622 ( -0.457 -12.000 0.000) 12.009 5.212 ( 1.274 12.379 0.000) 12.444 5.236 ( -1.251 12.262 0.000) 12.325 5.532 ( 0.414 -2.416 0.000) 2.452 5.543 ( -0.665 -1.950 0.000) 2.061 5.745 ( 2.222 3.986 0.000) 4.563 5.795 ( -2.770 3.723 0.000) 4.641 6.019 ( 1.524 -6.099 0.000) 6.286 6.059 ( -2.506 -6.026 0.000) 6.527 9.415 ( 1.221 13.672 0.000) 13.727 9.433 ( -0.535 14.076 0.000) 14.086 9.731 ( 0.074 5.930 0.000) 5.931 9.737 ( -0.562 5.638 0.000) 5.666 9.968 ( 0.110 0.438 0.000) 0.451 9.978 ( -0.754 -0.107 0.000) 0.761 10.277 ( 1.133 -17.431 0.000) 17.468 10.290 ( -0.279 -17.182 0.000) 17.185 10.473 ( 3.321 28.582 0.000) 28.775 10.529 ( -2.919 32.954 0.000) 33.083 12.073 ( 6.376 -27.157 0.000) 27.895 12.233 ( -9.866 -30.699 0.000) 32.245 12.937 ( 4.940 6.739 0.000) 8.356 13.020 ( -3.579 8.690 0.000) 9.398 13.249 ( 0.892 14.416 0.000) 14.444 13.258 ( -0.429 16.218 0.000) 16.224 13.531 ( 16.163 -9.998 0.000) 19.005 13.838 ( -15.599 -10.777 0.000) 18.960 14.203 ( 7.247 -13.570 0.000) 15.384 14.374 ( -9.898 -9.192 0.000) 13.508 15.767 ( 3.770 16.153 0.000) 16.587 15.851 ( -4.850 12.418 0.000) 13.332 16.400 ( 2.099 -8.690 0.000) 8.940 16.426 ( -0.536 -8.550 0.000) 8.566 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.000 -19.176 0.000) 19.176 0.776 ( 0.000 19.176 0.000) 19.176 0.814 ( 0.000 -18.753 0.000) 18.753 0.814 ( 0.000 18.753 0.000) 18.753 1.393 ( 0.000 -12.661 0.000) 12.661 1.393 ( 0.000 12.661 0.000) 12.661 1.533 ( 0.000 -3.076 0.000) 3.076 1.533 ( 0.000 3.076 0.000) 3.076 1.787 ( 0.000 -12.615 0.000) 12.615 1.787 ( 0.000 12.615 0.000) 12.615 1.832 ( 0.000 -0.553 0.000) 0.553 1.832 ( 0.000 0.553 0.000) 0.553 1.849 ( 0.000 -6.596 0.000) 6.596 1.849 ( 0.000 6.596 0.000) 6.596 1.978 ( 0.000 -6.758 0.000) 6.758 1.978 ( 0.000 6.758 0.000) 6.758 1.988 ( 0.000 -8.208 0.000) 8.208 1.988 ( 0.000 8.208 0.000) 8.208 2.133 ( 0.000 -3.399 0.000) 3.399 2.133 ( 0.000 3.399 0.000) 3.399 2.162 ( 0.000 -4.852 0.000) 4.852 2.162 ( 0.000 4.852 0.000) 4.852 2.311 ( 0.000 -8.764 0.000) 8.764 2.311 ( 0.000 8.764 0.000) 8.764 2.349 ( 0.000 -8.227 0.000) 8.227 2.349 ( 0.000 8.227 0.000) 8.227 2.389 ( 0.000 -0.802 0.000) 0.802 2.389 ( 0.000 0.802 0.000) 0.802 2.542 ( 0.000 -2.616 0.000) 2.616 2.542 ( 0.000 2.616 0.000) 2.616 2.643 ( 0.000 -4.801 0.000) 4.801 2.643 ( 0.000 4.801 0.000) 4.801 2.652 ( 0.000 -0.069 0.000) 0.069 2.652 ( 0.000 0.069 0.000) 0.069 2.775 ( 0.000 -5.557 0.000) 5.557 2.775 ( 0.000 5.557 0.000) 5.557 2.801 ( 0.000 -3.842 0.000) 3.842 2.801 ( 0.000 3.842 0.000) 3.842 2.888 ( 0.000 -2.212 0.000) 2.212 2.888 ( 0.000 2.212 0.000) 2.212 2.935 ( 0.000 -3.223 0.000) 3.223 2.935 ( 0.000 3.223 0.000) 3.223 2.994 ( 0.000 -6.389 0.000) 6.389 2.994 ( 0.000 6.389 0.000) 6.389 3.035 ( 0.000 -6.459 0.000) 6.459 3.035 ( 0.000 6.459 0.000) 6.459 3.146 ( 0.000 -0.248 0.000) 0.248 3.146 ( 0.000 0.248 0.000) 0.248 3.190 ( 0.000 -2.367 0.000) 2.367 3.190 ( 0.000 2.367 0.000) 2.367 3.267 ( 0.000 -2.035 0.000) 2.035 3.267 ( 0.000 2.035 0.000) 2.035 3.377 ( 0.000 -6.735 0.000) 6.735 3.377 ( 0.000 6.735 0.000) 6.735 3.388 ( 0.000 -2.890 0.000) 2.890 3.388 ( 0.000 2.890 0.000) 2.890 3.425 ( 0.000 -2.285 0.000) 2.285 3.425 ( 0.000 2.285 0.000) 2.285 3.581 ( 0.000 -6.711 0.000) 6.711 3.581 ( 0.000 6.711 0.000) 6.711 3.752 ( 0.000 -4.110 0.000) 4.110 3.752 ( 0.000 4.110 0.000) 4.110 3.786 ( 0.000 -0.283 0.000) 0.283 3.786 ( 0.000 0.283 0.000) 0.283 3.892 ( 0.000 -1.313 0.000) 1.313 3.892 ( 0.000 1.313 0.000) 1.313 3.916 ( 0.000 -10.238 0.000) 10.238 3.916 ( 0.000 10.238 0.000) 10.238 4.117 ( 0.000 -6.308 0.000) 6.308 4.117 ( 0.000 6.308 0.000) 6.308 4.362 ( 0.000 -5.916 0.000) 5.916 4.362 ( 0.000 5.916 0.000) 5.916 4.364 ( 0.000 -7.508 0.000) 7.508 4.364 ( 0.000 7.508 0.000) 7.508 4.700 ( 0.000 -2.212 0.000) 2.212 4.700 ( 0.000 2.212 0.000) 2.212 5.397 ( 0.000 -8.236 0.000) 8.236 5.397 ( 0.000 8.236 0.000) 8.236 5.489 ( 0.000 -5.378 0.000) 5.378 5.489 ( 0.000 5.378 0.000) 5.378 5.876 ( 0.000 -7.974 0.000) 7.974 5.876 ( 0.000 7.974 0.000) 7.974 6.023 ( 0.000 -6.862 0.000) 6.862 6.023 ( 0.000 6.862 0.000) 6.862 9.720 ( 0.000 -17.771 0.000) 17.771 9.720 ( 0.000 17.771 0.000) 17.771 9.808 ( 0.000 -16.535 0.000) 16.535 9.808 ( 0.000 16.535 0.000) 16.535 9.891 ( 0.000 -7.702 0.000) 7.702 9.891 ( 0.000 7.702 0.000) 7.702 9.909 ( 0.000 -11.455 0.000) 11.455 9.909 ( 0.000 11.455 0.000) 11.455 11.182 ( 0.000 -42.307 0.000) 42.307 11.182 ( 0.000 42.307 0.000) 42.307 11.974 ( 0.000 -23.608 0.000) 23.608 11.974 ( 0.000 23.608 0.000) 23.608 12.767 ( 0.000 -0.389 0.000) 0.389 12.767 ( 0.000 0.389 0.000) 0.389 13.238 ( 0.000 -13.238 0.000) 13.238 13.238 ( 0.000 13.238 0.000) 13.238 13.588 ( 0.000 -21.758 0.000) 21.758 13.588 ( 0.000 21.758 0.000) 21.758 14.681 ( 0.000 -7.493 0.000) 7.493 14.681 ( 0.000 7.493 0.000) 7.493 16.042 ( 0.000 -14.900 0.000) 14.900 16.042 ( 0.000 14.900 0.000) 14.900 16.243 ( 0.000 -7.232 0.000) 7.232 16.243 ( 0.000 7.232 0.000) 7.232 ======================= Grid point 16 (10/36) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 6.329 -16.587 0.000) 17.753 0.878 ( 6.329 16.587 0.000) 17.753 0.910 ( 11.924 -13.486 0.000) 18.002 0.910 ( 11.924 13.486 0.000) 18.002 1.435 ( 3.904 -9.012 0.000) 9.821 1.435 ( 3.904 9.012 0.000) 9.821 1.545 ( 1.202 -2.594 0.000) 2.859 1.545 ( 1.202 2.594 0.000) 2.859 1.800 ( 0.878 -12.700 0.000) 12.730 1.800 ( 0.878 12.700 0.000) 12.730 1.813 ( 0.042 -2.294 0.000) 2.295 1.813 ( 0.042 2.294 0.000) 2.295 1.874 ( -0.814 -2.553 0.000) 2.680 1.874 ( -0.814 2.553 0.000) 2.680 1.989 ( 0.330 -8.118 0.000) 8.124 1.989 ( 0.330 8.118 0.000) 8.124 2.003 ( 3.791 -9.595 0.000) 10.317 2.003 ( 3.791 9.595 0.000) 10.317 2.106 ( -2.200 -3.306 0.000) 3.971 2.106 ( -2.200 3.306 0.000) 3.971 2.141 ( -1.617 -6.902 0.000) 7.088 2.141 ( -1.617 6.902 0.000) 7.088 2.325 ( -2.230 -6.325 0.000) 6.706 2.325 ( -2.230 6.325 0.000) 6.706 2.340 ( 2.412 -8.276 0.000) 8.620 2.340 ( 2.412 8.276 0.000) 8.620 2.402 ( 0.566 -0.733 0.000) 0.926 2.402 ( 0.566 0.733 0.000) 0.926 2.538 ( -0.521 -2.735 0.000) 2.784 2.538 ( -0.521 2.735 0.000) 2.784 2.627 ( 0.135 -4.956 0.000) 4.958 2.627 ( 0.135 4.956 0.000) 4.958 2.639 ( -1.442 -1.137 0.000) 1.836 2.639 ( -1.442 1.137 0.000) 1.836 2.771 ( -3.182 -3.979 0.000) 5.095 2.771 ( -3.182 3.979 0.000) 5.095 2.820 ( 2.398 -3.585 0.000) 4.313 2.820 ( 2.398 3.585 0.000) 4.313 2.895 ( 0.562 -3.355 0.000) 3.402 2.895 ( 0.562 3.355 0.000) 3.402 2.934 ( 0.286 -3.629 0.000) 3.640 2.934 ( 0.286 3.629 0.000) 3.640 2.977 ( -1.556 -5.844 0.000) 6.048 2.977 ( -1.556 5.844 0.000) 6.048 3.054 ( 2.007 -3.807 0.000) 4.304 3.054 ( 2.007 3.807 0.000) 4.304 3.105 ( -5.549 -3.786 0.000) 6.718 3.105 ( -5.549 3.786 0.000) 6.718 3.157 ( -0.040 -1.130 0.000) 1.131 3.157 ( -0.040 1.130 0.000) 1.131 3.276 ( 0.535 -2.816 0.000) 2.866 3.276 ( 0.535 2.816 0.000) 2.866 3.360 ( -0.698 -2.069 0.000) 2.184 3.360 ( -0.698 2.069 0.000) 2.184 3.395 ( 0.408 -7.770 0.000) 7.780 3.395 ( 0.408 7.770 0.000) 7.780 3.463 ( 1.682 -2.349 0.000) 2.889 3.463 ( 1.682 2.349 0.000) 2.889 3.560 ( -1.108 -5.637 0.000) 5.745 3.560 ( -1.108 5.637 0.000) 5.745 3.742 ( -0.175 -1.998 0.000) 2.006 3.742 ( -0.175 1.998 0.000) 2.006 3.756 ( -2.207 -1.703 0.000) 2.788 3.756 ( -2.207 1.703 0.000) 2.788 3.937 ( 3.451 -2.014 0.000) 3.996 3.937 ( 3.451 2.014 0.000) 3.996 3.941 ( 2.036 -9.450 0.000) 9.667 3.941 ( 2.036 9.450 0.000) 9.667 4.146 ( 2.389 -4.629 0.000) 5.210 4.146 ( 2.389 4.629 0.000) 5.210 4.355 ( -0.972 -7.280 0.000) 7.344 4.355 ( -0.972 7.280 0.000) 7.344 4.386 ( 1.981 -6.260 0.000) 6.566 4.386 ( 1.981 6.260 0.000) 6.566 4.670 ( -2.979 -1.887 0.000) 3.526 4.670 ( -2.979 1.887 0.000) 3.526 5.400 ( 0.264 -8.168 0.000) 8.172 5.400 ( 0.264 8.168 0.000) 8.172 5.477 ( -0.991 -5.892 0.000) 5.975 5.477 ( -0.991 5.892 0.000) 5.975 5.869 ( -0.662 -7.680 0.000) 7.708 5.869 ( -0.662 7.680 0.000) 7.708 6.008 ( -1.552 -6.797 0.000) 6.972 6.008 ( -1.552 6.797 0.000) 6.972 9.724 ( 0.616 -17.269 0.000) 17.280 9.724 ( 0.616 17.269 0.000) 17.280 9.810 ( 0.151 -16.319 0.000) 16.319 9.810 ( 0.151 16.319 0.000) 16.319 9.906 ( 1.245 -6.979 0.000) 7.090 9.906 ( 1.245 6.979 0.000) 7.090 9.910 ( -0.005 -11.472 0.000) 11.472 9.910 ( -0.005 11.472 0.000) 11.472 11.194 ( 1.295 -42.194 0.000) 42.214 11.194 ( 1.295 42.194 0.000) 42.214 11.835 ( -12.089 -35.018 0.000) 37.046 11.835 ( -12.089 35.018 0.000) 37.046 12.835 ( 6.618 -4.541 0.000) 8.026 12.835 ( 6.618 4.541 0.000) 8.026 13.288 ( 3.569 -12.087 0.000) 12.603 13.288 ( 3.569 12.087 0.000) 12.603 13.601 ( 1.515 -21.537 0.000) 21.590 13.601 ( 1.515 21.537 0.000) 21.590 14.541 ( -12.817 -12.723 0.000) 18.060 14.541 ( -12.817 12.723 0.000) 18.060 16.055 ( 1.354 -15.201 0.000) 15.261 16.055 ( 1.354 15.201 0.000) 15.261 16.226 ( -1.449 -9.240 0.000) 9.353 16.226 ( -1.449 9.240 0.000) 9.353 ======================= Grid point 18 (11/36) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 9.520 -11.763 0.000) 15.133 1.037 ( 9.520 11.763 0.000) 15.133 1.152 ( 11.540 -6.370 0.000) 13.181 1.152 ( 11.540 6.370 0.000) 13.181 1.509 ( 2.473 -0.391 0.000) 2.504 1.509 ( 2.473 0.391 0.000) 2.504 1.580 ( 2.403 -2.847 0.000) 3.725 1.580 ( 2.403 2.847 0.000) 3.725 1.779 ( -4.780 -4.678 0.000) 6.688 1.779 ( -4.780 4.678 0.000) 6.688 1.816 ( 1.082 -10.656 0.000) 10.711 1.816 ( 1.082 10.656 0.000) 10.711 1.876 ( 2.847 -4.699 0.000) 5.494 1.876 ( 2.847 4.699 0.000) 5.494 1.971 ( -3.236 -3.253 0.000) 4.588 1.971 ( -3.236 3.253 0.000) 4.588 2.087 ( 1.453 -1.805 0.000) 2.318 2.087 ( 1.453 1.805 0.000) 2.318 2.093 ( 1.661 -5.437 0.000) 5.685 2.093 ( 1.661 5.437 0.000) 5.685 2.142 ( 4.388 -6.598 0.000) 7.924 2.142 ( 4.388 6.598 0.000) 7.924 2.269 ( -2.924 -4.293 0.000) 5.195 2.269 ( -2.924 4.293 0.000) 5.195 2.383 ( 1.732 -4.399 0.000) 4.727 2.383 ( 1.732 4.399 0.000) 4.727 2.395 ( -0.798 -1.984 0.000) 2.138 2.395 ( -0.798 1.984 0.000) 2.138 2.531 ( 0.002 -1.916 0.000) 1.916 2.531 ( 0.002 1.916 0.000) 1.916 2.601 ( -2.309 -2.289 0.000) 3.251 2.601 ( -2.309 2.289 0.000) 3.251 2.672 ( 3.284 -3.608 0.000) 4.878 2.672 ( 3.284 3.608 0.000) 4.878 2.683 ( -5.358 -4.091 0.000) 6.742 2.683 ( -5.358 4.091 0.000) 6.742 2.828 ( -1.390 -0.316 0.000) 1.425 2.828 ( -1.390 0.316 0.000) 1.425 2.897 ( -1.141 -3.566 0.000) 3.744 2.897 ( -1.141 3.566 0.000) 3.744 2.917 ( -2.219 -3.074 0.000) 3.792 2.917 ( -2.219 3.074 0.000) 3.792 2.954 ( 0.164 -2.945 0.000) 2.949 2.954 ( 0.164 2.945 0.000) 2.949 3.031 ( -0.305 -4.389 0.000) 4.399 3.031 ( -0.305 4.389 0.000) 4.399 3.106 ( 2.905 -3.018 0.000) 4.189 3.106 ( 2.905 3.018 0.000) 4.189 3.180 ( 1.829 -1.346 0.000) 2.271 3.180 ( 1.829 1.346 0.000) 2.271 3.268 ( -1.723 -2.305 0.000) 2.878 3.268 ( -1.723 2.305 0.000) 2.878 3.371 ( 1.118 -1.868 0.000) 2.177 3.371 ( 1.118 1.868 0.000) 2.177 3.388 ( -0.554 -8.968 0.000) 8.986 3.388 ( -0.554 8.968 0.000) 8.986 3.468 ( -0.705 -6.419 0.000) 6.458 3.468 ( -0.705 6.419 0.000) 6.458 3.538 ( -1.683 -3.998 0.000) 4.337 3.538 ( -1.683 3.998 0.000) 4.337 3.730 ( -0.097 -4.102 0.000) 4.103 3.730 ( -0.097 4.102 0.000) 4.103 3.755 ( 1.141 -0.399 0.000) 1.208 3.755 ( 1.141 0.399 0.000) 1.208 3.981 ( 1.943 -8.987 0.000) 9.194 3.981 ( 1.943 8.987 0.000) 9.194 4.008 ( 3.690 -2.608 0.000) 4.518 4.008 ( 3.690 2.608 0.000) 4.518 4.183 ( 1.215 -3.854 0.000) 4.041 4.183 ( 1.215 3.854 0.000) 4.041 4.327 ( -1.931 -6.262 0.000) 6.553 4.327 ( -1.931 6.262 0.000) 6.553 4.421 ( 1.471 -6.290 0.000) 6.460 4.421 ( 1.471 6.290 0.000) 6.460 4.595 ( -4.505 -1.414 0.000) 4.722 4.595 ( -4.505 1.414 0.000) 4.722 5.409 ( 0.730 -7.919 0.000) 7.952 5.409 ( 0.730 7.919 0.000) 7.952 5.459 ( -0.730 -6.744 0.000) 6.783 5.459 ( -0.730 6.744 0.000) 6.783 5.858 ( -0.141 -7.297 0.000) 7.299 5.858 ( -0.141 7.297 0.000) 7.299 5.966 ( -2.590 -6.715 0.000) 7.198 5.966 ( -2.590 6.715 0.000) 7.198 9.746 ( 1.546 -16.196 0.000) 16.269 9.746 ( 1.546 16.196 0.000) 16.269 9.813 ( 0.131 -16.428 0.000) 16.428 9.813 ( 0.131 16.428 0.000) 16.428 9.907 ( -0.211 -12.051 0.000) 12.053 9.907 ( -0.211 12.051 0.000) 12.053 9.925 ( 0.429 -6.539 0.000) 6.553 9.925 ( 0.429 6.539 0.000) 6.553 11.232 ( 2.634 -41.718 0.000) 41.802 11.232 ( 2.634 41.718 0.000) 41.802 11.595 ( -11.484 -43.315 0.000) 44.812 11.595 ( -11.484 43.315 0.000) 44.812 12.993 ( 8.859 -9.204 0.000) 12.775 12.993 ( 8.859 9.204 0.000) 12.775 13.323 ( -0.561 -11.141 0.000) 11.155 13.323 ( -0.561 11.141 0.000) 11.155 13.659 ( 4.889 -21.615 0.000) 22.161 13.659 ( 4.889 21.615 0.000) 22.161 14.263 ( -14.594 -17.853 0.000) 23.059 14.263 ( -14.594 17.853 0.000) 23.059 16.090 ( 2.099 -15.761 0.000) 15.901 16.090 ( 2.099 15.761 0.000) 15.901 16.197 ( -1.484 -12.536 0.000) 12.624 16.197 ( -1.484 12.536 0.000) 12.624 ======================= Grid point 20 (12/36) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 8.492 -6.651 0.000) 10.787 1.219 ( 8.492 6.651 0.000) 10.787 1.303 ( 2.125 -1.296 0.000) 2.489 1.303 ( 2.125 1.296 0.000) 2.489 1.527 ( 1.640 -3.363 0.000) 3.742 1.527 ( 1.640 3.363 0.000) 3.742 1.601 ( -2.888 -5.688 0.000) 6.379 1.601 ( -2.888 5.688 0.000) 6.379 1.710 ( 0.980 -8.097 0.000) 8.156 1.710 ( 0.980 8.097 0.000) 8.156 1.791 ( -4.810 -5.242 0.000) 7.114 1.791 ( -4.810 5.242 0.000) 7.114 1.935 ( 2.161 -5.395 0.000) 5.812 1.935 ( 2.161 5.395 0.000) 5.812 1.939 ( 0.999 -5.140 0.000) 5.237 1.939 ( 0.999 5.140 0.000) 5.237 2.092 ( 0.560 -7.236 0.000) 7.257 2.092 ( 0.560 7.236 0.000) 7.257 2.111 ( -0.740 -10.762 0.000) 10.787 2.111 ( -0.740 10.762 0.000) 10.787 2.242 ( 3.128 -7.928 0.000) 8.523 2.242 ( 3.128 7.928 0.000) 8.523 2.250 ( 0.752 -4.170 0.000) 4.237 2.250 ( 0.752 4.170 0.000) 4.237 2.405 ( 2.278 -3.889 0.000) 4.507 2.405 ( 2.278 3.889 0.000) 4.507 2.414 ( 2.159 -4.353 0.000) 4.859 2.414 ( 2.159 4.353 0.000) 4.859 2.518 ( -2.017 -6.499 0.000) 6.805 2.518 ( -2.017 6.499 0.000) 6.805 2.528 ( -4.850 -3.889 0.000) 6.216 2.528 ( -4.850 3.889 0.000) 6.216 2.624 ( 0.024 -2.714 0.000) 2.714 2.624 ( 0.024 2.714 0.000) 2.714 2.664 ( -3.634 -1.503 0.000) 3.933 2.664 ( -3.634 1.503 0.000) 3.933 2.817 ( 1.384 -2.274 0.000) 2.662 2.817 ( 1.384 2.274 0.000) 2.662 2.856 ( -2.410 -0.825 0.000) 2.547 2.856 ( -2.410 0.825 0.000) 2.547 2.939 ( 3.531 -4.796 0.000) 5.956 2.939 ( 3.531 4.796 0.000) 5.956 2.971 ( 0.442 -2.032 0.000) 2.080 2.971 ( 0.442 2.032 0.000) 2.080 3.061 ( 3.123 -1.437 0.000) 3.438 3.061 ( 3.123 1.437 0.000) 3.438 3.135 ( -1.603 -2.922 0.000) 3.332 3.135 ( -1.603 2.922 0.000) 3.332 3.202 ( 0.148 -2.014 0.000) 2.019 3.202 ( 0.148 2.014 0.000) 2.019 3.210 ( -2.535 -2.483 0.000) 3.548 3.210 ( -2.535 2.483 0.000) 3.548 3.384 ( 0.313 -2.472 0.000) 2.491 3.384 ( 0.313 2.472 0.000) 2.491 3.385 ( 0.138 -6.143 0.000) 6.144 3.385 ( 0.138 6.143 0.000) 6.144 3.468 ( 0.900 -6.210 0.000) 6.275 3.468 ( 0.900 6.210 0.000) 6.275 3.498 ( -2.062 -4.417 0.000) 4.875 3.498 ( -2.062 4.417 0.000) 4.875 3.748 ( 1.415 -3.918 0.000) 4.165 3.748 ( 1.415 3.918 0.000) 4.165 3.767 ( -0.227 -1.528 0.000) 1.545 3.767 ( -0.227 1.528 0.000) 1.545 4.019 ( 2.148 -6.747 0.000) 7.081 4.019 ( 2.148 6.747 0.000) 7.081 4.050 ( -0.155 -2.174 0.000) 2.179 4.050 ( -0.155 2.174 0.000) 2.179 4.215 ( 2.851 -3.085 0.000) 4.201 4.215 ( 2.851 3.085 0.000) 4.201 4.279 ( -3.066 -3.765 0.000) 4.855 4.279 ( -3.066 3.765 0.000) 4.855 4.450 ( 1.995 -4.913 0.000) 5.303 4.450 ( 1.995 4.913 0.000) 5.303 4.509 ( -4.046 -2.391 0.000) 4.699 4.509 ( -4.046 2.391 0.000) 4.699 5.427 ( 1.058 -7.524 0.000) 7.598 5.427 ( 1.058 7.524 0.000) 7.598 5.446 ( -0.805 -7.196 0.000) 7.241 5.446 ( -0.805 7.196 0.000) 7.241 5.871 ( 1.526 -7.029 0.000) 7.193 5.871 ( 1.526 7.029 0.000) 7.193 5.914 ( -2.693 -6.791 0.000) 7.306 5.914 ( -2.693 6.791 0.000) 7.306 9.779 ( 1.794 -15.537 0.000) 15.641 9.779 ( 1.794 15.537 0.000) 15.641 9.807 ( -0.910 -16.367 0.000) 16.392 9.807 ( -0.910 16.367 0.000) 16.392 9.908 ( 0.437 -11.316 0.000) 11.324 9.908 ( 0.437 11.316 0.000) 11.324 9.921 ( -0.685 -8.150 0.000) 8.179 9.921 ( -0.685 8.151 0.000) 8.179 11.299 ( 4.459 -41.811 0.000) 42.048 11.299 ( 4.459 41.811 0.000) 42.048 11.412 ( -7.459 -43.306 0.000) 43.943 11.412 ( -7.459 43.306 0.000) 43.943 13.151 ( 7.212 -12.300 0.000) 14.258 13.151 ( 7.212 12.300 0.000) 14.258 13.268 ( -4.756 -12.173 0.000) 13.069 13.268 ( -4.756 12.173 0.000) 13.069 13.796 ( 9.182 -22.245 0.000) 24.065 13.796 ( 9.182 22.245 0.000) 24.065 14.004 ( -12.164 -21.195 0.000) 24.438 14.004 ( -12.164 21.195 0.000) 24.438 16.131 ( 2.064 -15.849 0.000) 15.982 16.131 ( 2.064 15.849 0.000) 15.982 16.167 ( -1.653 -14.854 0.000) 14.946 16.167 ( -1.653 14.854 0.000) 14.946 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 0.000 17.311) 17.311 0.427 ( 0.000 0.000 19.623) 19.623 0.808 ( 0.000 0.000 36.388) 36.388 1.055 ( 0.000 0.000 -13.009) 13.009 1.222 ( 0.000 0.000 -15.278) 15.278 1.369 ( 0.000 0.000 -0.922) 0.922 1.381 ( 0.000 0.000 -0.996) 0.996 1.558 ( 0.000 0.000 1.069) 1.069 1.621 ( 0.000 0.000 -2.063) 2.063 1.686 ( 0.000 0.000 4.732) 4.732 1.695 ( 0.000 0.000 9.925) 9.925 1.745 ( 0.000 0.000 -0.781) 0.781 1.776 ( 0.000 0.000 -0.919) 0.919 1.859 ( 0.000 0.000 0.678) 0.678 1.876 ( 0.000 0.000 -0.919) 0.919 1.907 ( 0.000 0.000 4.215) 4.215 2.032 ( 0.000 0.000 3.619) 3.619 2.061 ( 0.000 0.000 -1.032) 1.032 2.095 ( 0.000 0.000 3.578) 3.578 2.161 ( 0.000 0.000 -13.670) 13.670 2.270 ( 0.000 0.000 0.947) 0.947 2.291 ( 0.000 0.000 -2.269) 2.269 2.328 ( 0.000 0.000 -5.435) 5.435 2.349 ( 0.000 0.000 -0.497) 0.497 2.442 ( 0.000 0.000 -13.689) 13.689 2.446 ( 0.000 0.000 0.567) 0.567 2.456 ( 0.000 0.000 1.939) 1.939 2.491 ( 0.000 0.000 -1.549) 1.549 2.524 ( 0.000 0.000 -3.677) 3.677 2.539 ( 0.000 0.000 -1.418) 1.418 2.588 ( 0.000 0.000 0.177) 0.177 2.607 ( 0.000 0.000 3.132) 3.132 2.647 ( 0.000 0.000 0.862) 0.862 2.681 ( 0.000 0.000 5.207) 5.207 2.721 ( 0.000 0.000 -0.362) 0.362 2.764 ( 0.000 0.000 2.784) 2.784 2.778 ( 0.000 0.000 0.569) 0.569 2.807 ( 0.000 0.000 0.952) 0.952 2.829 ( 0.000 0.000 3.742) 3.742 2.857 ( 0.000 0.000 4.283) 4.283 2.919 ( 0.000 0.000 3.495) 3.495 2.944 ( 0.000 0.000 1.665) 1.665 2.975 ( 0.000 0.000 -1.266) 1.266 3.027 ( 0.000 0.000 -0.850) 0.850 3.046 ( 0.000 0.000 -3.038) 3.038 3.065 ( 0.000 0.000 0.974) 0.974 3.105 ( 0.000 0.000 -1.127) 1.127 3.113 ( 0.000 0.000 -1.547) 1.547 3.182 ( 0.000 0.000 5.282) 5.282 3.195 ( 0.000 0.000 -5.382) 5.382 3.254 ( 0.000 0.000 -0.666) 0.666 3.264 ( 0.000 0.000 -2.237) 2.237 3.332 ( 0.000 0.000 -2.400) 2.400 3.337 ( 0.000 0.000 -1.098) 1.098 3.351 ( 0.000 0.000 -0.562) 0.562 3.446 ( 0.000 0.000 -2.415) 2.415 3.452 ( 0.000 0.000 2.278) 2.278 3.467 ( 0.000 0.000 1.343) 1.343 3.517 ( 0.000 0.000 -0.397) 0.397 3.635 ( 0.000 0.000 -4.512) 4.512 3.683 ( 0.000 0.000 4.120) 4.120 3.767 ( 0.000 0.000 5.185) 5.185 3.770 ( 0.000 0.000 1.063) 1.063 3.871 ( 0.000 0.000 1.547) 1.547 3.928 ( 0.000 0.000 -1.613) 1.613 3.959 ( 0.000 0.000 -1.450) 1.450 4.007 ( 0.000 0.000 1.463) 1.463 4.033 ( 0.000 0.000 -10.122) 10.122 4.050 ( 0.000 0.000 -1.298) 1.298 4.138 ( 0.000 0.000 -1.600) 1.600 4.252 ( 0.000 0.000 4.146) 4.146 4.306 ( 0.000 0.000 2.227) 2.227 4.685 ( 0.000 0.000 -2.381) 2.381 4.718 ( 0.000 0.000 -2.924) 2.924 4.821 ( 0.000 0.000 3.216) 3.216 4.921 ( 0.000 0.000 7.415) 7.415 4.939 ( 0.000 0.000 -1.701) 1.701 5.158 ( 0.000 0.000 -2.285) 2.285 5.578 ( 0.000 0.000 0.315) 0.315 5.594 ( 0.000 0.000 -0.193) 0.193 5.651 ( 0.000 0.000 3.245) 3.245 5.819 ( 0.000 0.000 -2.923) 2.923 6.102 ( 0.000 0.000 1.924) 1.924 6.210 ( 0.000 0.000 -2.054) 2.054 9.220 ( 0.000 0.000 -0.193) 0.193 9.255 ( 0.000 0.000 -1.477) 1.477 9.688 ( 0.000 0.000 0.085) 0.085 9.715 ( 0.000 0.000 -0.915) 0.915 9.831 ( 0.000 0.000 1.572) 1.572 9.873 ( 0.000 0.000 0.006) 0.006 10.033 ( 0.000 0.000 0.884) 0.884 10.077 ( 0.000 0.000 -0.686) 0.686 10.447 ( 0.000 0.000 0.086) 0.086 10.466 ( 0.000 0.000 -0.593) 0.593 12.473 ( 0.000 0.000 2.528) 2.528 12.581 ( 0.000 0.000 -1.122) 1.122 12.797 ( 0.000 0.000 0.999) 0.999 12.873 ( 0.000 0.000 4.036) 4.036 12.896 ( 0.000 0.000 -2.661) 2.661 13.010 ( 0.000 0.000 -1.031) 1.031 13.811 ( 0.000 0.000 5.678) 5.678 14.047 ( 0.000 0.000 -2.583) 2.583 14.470 ( 0.000 0.000 2.953) 2.953 14.673 ( 0.000 0.000 -4.413) 4.413 15.644 ( 0.000 0.000 6.703) 6.703 16.003 ( 0.000 0.000 -6.379) 6.379 16.370 ( 0.000 0.000 0.897) 0.897 16.421 ( 0.000 0.000 -0.987) 0.987 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 9.250 0.000 12.454) 15.513 0.583 ( 12.628 0.000 15.155) 19.726 1.051 ( -0.410 0.000 -11.841) 11.848 1.057 ( 22.720 0.000 25.692) 34.297 1.273 ( 4.757 0.000 -13.444) 14.261 1.351 ( -0.766 0.000 1.135) 1.369 1.423 ( 2.883 0.000 -2.677) 3.934 1.544 ( -0.531 0.000 1.821) 1.897 1.659 ( 2.767 0.000 -1.214) 3.022 1.704 ( 1.353 0.000 4.147) 4.363 1.729 ( 3.198 0.000 7.394) 8.056 1.760 ( 1.479 0.000 -1.290) 1.963 1.811 ( 2.538 0.000 0.547) 2.597 1.854 ( -0.180 0.000 0.634) 0.659 1.871 ( -0.455 0.000 -0.187) 0.492 1.926 ( 2.101 0.000 3.086) 3.734 2.030 ( -0.429 0.000 4.298) 4.320 2.047 ( -0.837 0.000 -0.276) 0.881 2.064 ( -1.799 0.000 -5.507) 5.793 2.163 ( -1.311 0.000 0.579) 1.433 2.255 ( -1.659 0.000 -2.278) 2.818 2.290 ( -0.376 0.000 -0.497) 0.623 2.340 ( 2.304 0.000 -8.448) 8.757 2.388 ( 4.008 0.000 -3.343) 5.219 2.416 ( -3.731 0.000 -1.403) 3.986 2.449 ( -0.480 0.000 1.573) 1.644 2.455 ( -1.840 0.000 -0.559) 1.923 2.489 ( 2.845 0.000 -9.619) 10.031 2.499 ( -0.816 0.000 -1.117) 1.384 2.525 ( -1.637 0.000 -0.300) 1.664 2.568 ( -1.765 0.000 0.470) 1.826 2.600 ( -1.718 0.000 0.792) 1.892 2.635 ( -0.705 0.000 1.518) 1.674 2.658 ( -2.943 0.000 1.472) 3.291 2.730 ( 0.259 0.000 -0.861) 0.899 2.765 ( 0.020 0.000 0.078) 0.080 2.768 ( -0.705 0.000 0.685) 0.984 2.787 ( -0.766 0.000 0.565) 0.952 2.843 ( -0.972 0.000 4.483) 4.587 2.879 ( 1.691 0.000 4.057) 4.395 2.911 ( -0.092 0.000 1.580) 1.583 2.912 ( -2.143 0.000 2.320) 3.158 3.001 ( 0.719 0.000 -2.044) 2.167 3.004 ( -1.817 0.000 -0.617) 1.919 3.042 ( 0.583 0.000 -0.325) 0.667 3.088 ( 3.335 0.000 1.139) 3.524 3.122 ( 1.324 0.000 -0.914) 1.609 3.126 ( 3.011 0.000 -3.446) 4.576 3.154 ( -3.569 0.000 -2.751) 4.506 3.183 ( -0.833 0.000 -3.395) 3.496 3.215 ( -0.139 0.000 6.770) 6.771 3.260 ( 0.455 0.000 5.248) 5.268 3.341 ( -0.253 0.000 -0.475) 0.538 3.352 ( 0.749 0.000 -1.150) 1.372 3.369 ( -1.971 0.000 -0.795) 2.126 3.454 ( 2.199 0.000 -3.352) 4.009 3.476 ( 1.196 0.000 2.078) 2.398 3.500 ( 0.842 0.000 1.172) 1.443 3.569 ( 4.177 0.000 -2.001) 4.632 3.579 ( -3.412 0.000 -0.672) 3.478 3.693 ( 1.202 0.000 4.269) 4.435 3.714 ( -1.279 0.000 -0.993) 1.619 3.728 ( -4.254 0.000 0.703) 4.312 3.792 ( -3.662 0.000 1.767) 4.067 3.895 ( -0.452 0.000 2.924) 2.959 4.010 ( -0.825 0.000 -2.568) 2.697 4.026 ( 2.625 0.000 1.675) 3.114 4.043 ( 0.764 0.000 -9.887) 9.916 4.145 ( 1.631 0.000 -1.709) 2.363 4.147 ( 3.617 0.000 -4.613) 5.862 4.266 ( 1.068 0.000 2.405) 2.631 4.313 ( 0.871 0.000 1.391) 1.641 4.647 ( -3.338 0.000 -1.038) 3.495 4.675 ( -4.250 0.000 -2.438) 4.900 4.829 ( 1.837 0.000 3.511) 3.963 4.913 ( -0.769 0.000 6.892) 6.935 4.960 ( 1.168 0.000 -1.003) 1.539 5.126 ( -3.217 0.000 -1.868) 3.720 5.573 ( -0.504 0.000 0.242) 0.559 5.586 ( -0.784 0.000 -0.175) 0.803 5.663 ( 1.060 0.000 2.954) 3.138 5.809 ( -0.838 0.000 -2.240) 2.391 6.097 ( -0.436 0.000 1.744) 1.798 6.197 ( -1.348 0.000 -1.926) 2.350 9.222 ( 0.312 0.000 -0.223) 0.383 9.255 ( 0.053 0.000 -1.432) 1.433 9.682 ( -0.489 0.000 0.174) 0.519 9.707 ( -0.804 0.000 -0.727) 1.084 9.839 ( 0.593 0.000 1.169) 1.311 9.871 ( -0.196 0.000 -0.021) 0.197 10.082 ( 4.493 0.000 0.626) 4.537 10.110 ( 3.192 0.000 -0.406) 3.217 10.448 ( 0.233 0.000 -0.076) 0.245 10.476 ( 0.803 0.000 -0.470) 0.930 12.368 ( -5.580 0.000 8.528) 10.191 12.615 ( 1.360 0.000 -6.717) 6.853 12.841 ( 4.002 0.000 -1.499) 4.274 12.894 ( 2.198 0.000 3.947) 4.518 12.914 ( 1.521 0.000 -2.485) 2.913 13.020 ( 1.022 0.000 -0.686) 1.231 13.644 ( -5.446 0.000 18.496) 19.282 14.261 ( 7.001 0.000 -13.416) 15.133 14.439 ( -2.961 0.000 2.478) 3.861 14.618 ( -5.354 0.000 -3.988) 6.676 15.571 ( -3.757 0.000 10.302) 10.966 15.960 ( -4.769 0.000 -6.469) 8.036 16.391 ( 2.032 0.000 0.717) 2.154 16.446 ( 2.141 0.000 -1.322) 2.516 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 10.319 0.000 5.800) 11.838 0.855 ( 15.084 0.000 9.390) 17.768 1.035 ( -1.476 0.000 -9.223) 9.340 1.340 ( -0.236 0.000 3.310) 3.318 1.381 ( 5.598 0.000 -10.242) 11.673 1.465 ( 0.339 0.000 -0.250) 0.421 1.536 ( 22.341 0.000 12.345) 25.525 1.558 ( 2.401 0.000 0.146) 2.406 1.685 ( -3.034 0.000 1.063) 3.215 1.702 ( 1.166 0.000 -1.283) 1.733 1.789 ( 2.541 0.000 4.265) 4.964 1.789 ( 1.092 0.000 3.638) 3.798 1.834 ( 2.304 0.000 4.363) 4.934 1.877 ( 2.974 0.000 0.413) 3.003 1.924 ( 4.561 0.000 0.639) 4.606 1.948 ( -1.069 0.000 -0.223) 1.092 2.009 ( -1.570 0.000 4.588) 4.849 2.044 ( -0.266 0.000 -3.058) 3.069 2.052 ( 1.522 0.000 0.883) 1.760 2.136 ( 0.057 0.000 -2.810) 2.810 2.200 ( -3.956 0.000 -2.956) 4.938 2.276 ( -1.222 0.000 -2.878) 3.126 2.317 ( -5.092 0.000 1.040) 5.198 2.384 ( 1.066 0.000 4.113) 4.249 2.439 ( 0.391 0.000 -2.742) 2.769 2.439 ( -4.550 0.000 -1.410) 4.764 2.467 ( 1.989 0.000 0.834) 2.157 2.468 ( -0.139 0.000 -5.380) 5.381 2.517 ( 0.953 0.000 2.343) 2.529 2.522 ( 0.120 0.000 -5.912) 5.913 2.528 ( 0.937 0.000 0.276) 0.977 2.547 ( -4.329 0.000 -1.580) 4.608 2.628 ( 0.068 0.000 1.223) 1.225 2.639 ( 3.654 0.000 -5.315) 6.450 2.715 ( -1.666 0.000 -1.384) 2.166 2.765 ( 0.136 0.000 -0.785) 0.796 2.766 ( 0.284 0.000 1.293) 1.324 2.787 ( 0.157 0.000 -0.906) 0.920 2.809 ( -4.879 0.000 0.108) 4.880 2.841 ( -1.643 0.000 2.123) 2.684 2.863 ( -0.409 0.000 3.070) 3.097 2.941 ( 0.074 0.000 1.822) 1.823 2.972 ( -1.388 0.000 1.025) 1.725 3.028 ( 2.390 0.000 -0.401) 2.423 3.091 ( 1.722 0.000 0.134) 1.727 3.112 ( -2.149 0.000 -1.225) 2.474 3.128 ( 2.095 0.000 -0.310) 2.118 3.172 ( 4.571 0.000 -0.068) 4.571 3.188 ( 1.627 0.000 3.346) 3.720 3.216 ( -2.269 0.000 5.672) 6.109 3.220 ( 4.590 0.000 -0.863) 4.671 3.253 ( 0.571 0.000 1.832) 1.919 3.315 ( -3.046 0.000 -0.522) 3.090 3.337 ( 0.107 0.000 0.126) 0.165 3.366 ( 0.192 0.000 -0.910) 0.930 3.377 ( -5.117 0.000 -2.618) 5.748 3.506 ( 1.730 0.000 2.730) 3.232 3.515 ( -0.785 0.000 2.759) 2.869 3.576 ( 1.678 0.000 -0.947) 1.927 3.626 ( 0.764 0.000 -0.888) 1.172 3.627 ( -5.511 0.000 -1.344) 5.673 3.708 ( -2.005 0.000 1.171) 2.323 3.737 ( -0.785 0.000 -3.344) 3.435 3.753 ( 5.468 0.000 0.934) 5.548 3.852 ( -4.010 0.000 -0.468) 4.038 4.024 ( 2.861 0.000 1.269) 3.129 4.045 ( -1.014 0.000 -8.895) 8.953 4.090 ( 3.206 0.000 1.301) 3.460 4.150 ( 0.366 0.000 1.310) 1.360 4.212 ( 3.273 0.000 -5.859) 6.711 4.276 ( 0.092 0.000 -0.109) 0.143 4.340 ( 1.529 0.000 -0.317) 1.562 4.559 ( -5.990 0.000 -0.517) 6.012 4.574 ( -5.551 0.000 -1.111) 5.661 4.889 ( 3.783 0.000 2.693) 4.643 4.899 ( -0.441 0.000 5.378) 5.396 4.977 ( 0.696 0.000 0.905) 1.141 5.045 ( -4.741 0.000 -0.725) 4.796 5.561 ( -0.656 0.000 0.098) 0.664 5.568 ( -0.992 0.000 -0.120) 1.000 5.689 ( 1.607 0.000 2.282) 2.791 5.788 ( -1.296 0.000 -1.328) 1.856 6.090 ( -0.115 0.000 1.185) 1.190 6.162 ( -2.054 0.000 -1.498) 2.542 9.234 ( 0.864 0.000 -0.432) 0.966 9.258 ( 0.196 0.000 -1.313) 1.328 9.673 ( -0.440 0.000 0.330) 0.550 9.689 ( -0.963 0.000 -0.273) 1.001 9.849 ( 0.387 0.000 0.513) 0.642 9.866 ( -0.334 0.000 -0.087) 0.345 10.177 ( 4.671 0.000 0.211) 4.675 10.184 ( 3.916 0.000 -0.032) 3.916 10.459 ( 0.939 0.000 -0.224) 0.965 10.490 ( 0.548 0.000 -0.406) 0.682 12.307 ( -0.775 0.000 4.045) 4.119 12.604 ( -3.781 0.000 -10.670) 11.320 12.887 ( 1.057 0.000 -0.338) 1.109 12.945 ( 1.290 0.000 -1.858) 2.262 12.952 ( 3.465 0.000 3.591) 4.990 13.043 ( 1.024 0.000 0.279) 1.061 13.673 ( 8.038 0.000 20.315) 21.847 14.265 ( -4.982 0.000 -6.433) 8.137 14.373 ( -3.307 0.000 1.270) 3.543 14.491 ( -7.036 0.000 -2.955) 7.631 15.550 ( 1.396 0.000 7.535) 7.663 15.842 ( -6.737 0.000 -3.894) 7.782 16.440 ( 2.766 0.000 0.200) 2.773 16.486 ( 1.725 0.000 -1.467) 2.264 ======================= Grid point 38 (16/36) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 7.699 0.000 -0.165) 7.700 0.982 ( -4.265 0.000 -5.457) 6.926 1.148 ( 14.679 0.000 3.757) 15.152 1.359 ( 2.556 0.000 4.961) 5.581 1.387 ( -8.065 0.000 -4.025) 9.014 1.426 ( -3.595 0.000 4.004) 5.381 1.627 ( 4.043 0.000 -2.870) 4.958 1.630 ( 3.737 0.000 2.023) 4.249 1.691 ( -2.201 0.000 -3.042) 3.755 1.728 ( -3.833 0.000 1.452) 4.098 1.840 ( 3.216 0.000 3.065) 4.442 1.847 ( 3.493 0.000 4.176) 5.445 1.896 ( -3.065 0.000 -0.308) 3.081 1.906 ( -1.739 0.000 3.239) 3.676 1.937 ( 4.919 0.000 1.286) 5.085 2.010 ( -2.575 0.000 1.637) 3.051 2.015 ( 3.438 0.000 0.191) 3.443 2.088 ( -0.768 0.000 -1.120) 1.358 2.101 ( 12.652 0.000 4.738) 13.510 2.128 ( -0.408 0.000 -0.477) 0.628 2.187 ( 3.405 0.000 -6.740) 7.551 2.198 ( -5.006 0.000 -1.035) 5.112 2.296 ( 1.587 0.000 0.322) 1.620 2.352 ( -4.038 0.000 -0.544) 4.074 2.383 ( -2.106 0.000 -4.913) 5.345 2.411 ( 2.034 0.000 7.160) 7.443 2.449 ( -2.615 0.000 -4.429) 5.143 2.468 ( -2.710 0.000 3.369) 4.323 2.510 ( 2.018 0.000 -0.416) 2.060 2.521 ( 0.980 0.000 0.283) 1.020 2.535 ( -0.428 0.000 -0.766) 0.877 2.573 ( -2.205 0.000 -0.087) 2.207 2.641 ( 1.371 0.000 0.233) 1.391 2.677 ( -2.097 0.000 -0.902) 2.283 2.704 ( 0.160 0.000 2.730) 2.734 2.723 ( 0.304 0.000 0.877) 0.928 2.770 ( 0.422 0.000 -1.149) 1.224 2.781 ( -0.602 0.000 -1.496) 1.613 2.792 ( 2.325 0.000 -6.873) 7.255 2.831 ( -0.477 0.000 -2.616) 2.659 2.880 ( 1.888 0.000 3.431) 3.916 2.920 ( -1.891 0.000 2.739) 3.328 2.968 ( 2.471 0.000 3.682) 4.435 3.062 ( 0.953 0.000 -1.013) 1.390 3.078 ( -1.070 0.000 -1.184) 1.596 3.080 ( -5.521 0.000 1.779) 5.801 3.122 ( -1.652 0.000 1.863) 2.490 3.164 ( -3.806 0.000 1.240) 4.003 3.187 ( 0.898 0.000 0.795) 1.200 3.206 ( -0.241 0.000 3.272) 3.281 3.263 ( 4.515 0.000 -0.100) 4.517 3.299 ( 2.380 0.000 -1.133) 2.636 3.335 ( 3.488 0.000 -3.358) 4.842 3.340 ( -0.216 0.000 0.306) 0.374 3.348 ( -1.875 0.000 -0.014) 1.875 3.378 ( 0.894 0.000 -3.365) 3.482 3.495 ( -1.255 0.000 2.472) 2.772 3.503 ( -3.318 0.000 0.429) 3.346 3.549 ( 2.893 0.000 2.988) 4.159 3.606 ( -2.436 0.000 2.018) 3.163 3.628 ( 1.690 0.000 1.113) 2.023 3.663 ( -2.127 0.000 0.968) 2.337 3.728 ( 0.189 0.000 -3.386) 3.391 3.769 ( -3.846 0.000 -2.148) 4.405 3.879 ( 6.791 0.000 -4.004) 7.883 3.993 ( -4.521 0.000 -6.956) 8.296 4.087 ( 2.655 0.000 2.191) 3.443 4.116 ( -0.476 0.000 1.412) 1.490 4.189 ( 3.729 0.000 -0.673) 3.789 4.249 ( -1.434 0.000 -3.537) 3.816 4.320 ( 5.890 0.000 -1.382) 6.050 4.370 ( 1.944 0.000 -0.846) 2.120 4.439 ( -5.645 0.000 -0.127) 5.646 4.459 ( -6.323 0.000 -1.129) 6.423 4.907 ( 1.464 0.000 3.198) 3.517 4.954 ( 2.584 0.000 2.307) 3.463 4.959 ( -3.841 0.000 1.007) 3.971 4.982 ( -0.412 0.000 1.933) 1.976 5.551 ( -0.277 0.000 -0.006) 0.277 5.553 ( -0.470 0.000 -0.061) 0.473 5.723 ( 1.848 0.000 1.158) 2.180 5.758 ( -1.778 0.000 -0.140) 1.783 6.097 ( 0.877 0.000 0.285) 0.922 6.123 ( -1.810 0.000 -0.722) 1.949 9.250 ( 0.734 0.000 -0.797) 1.083 9.259 ( -0.144 0.000 -1.113) 1.122 9.668 ( 0.017 0.000 0.379) 0.380 9.674 ( -0.542 0.000 0.176) 0.570 9.854 ( 0.245 0.000 0.095) 0.263 9.859 ( -0.301 0.000 -0.081) 0.312 10.241 ( 1.746 0.000 0.039) 1.746 10.242 ( 1.722 0.000 0.031) 1.722 10.480 ( 1.045 0.000 -0.344) 1.101 10.494 ( -0.281 0.000 -0.411) 0.498 12.341 ( 4.443 0.000 -1.746) 4.774 12.471 ( -8.268 0.000 -8.039) 11.533 12.921 ( 2.264 0.000 1.807) 2.897 12.953 ( -0.689 0.000 0.188) 0.714 13.015 ( 2.784 0.000 2.810) 3.955 13.049 ( -0.611 0.000 1.598) 1.711 13.886 ( 12.356 0.000 12.052) 17.260 14.111 ( -10.335 0.000 2.627) 10.663 14.334 ( -0.213 0.000 -0.228) 0.312 14.375 ( -4.393 0.000 -1.670) 4.700 15.610 ( 4.520 0.000 3.638) 5.802 15.715 ( -6.166 0.000 -0.247) 6.171 16.486 ( 1.830 0.000 -0.488) 1.894 16.504 ( 0.037 0.000 -1.118) 1.119 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 11.800 14.546) 18.730 0.671 ( 0.000 13.561 15.212) 20.379 1.078 ( 0.000 22.128 19.892) 29.755 1.193 ( 0.000 -1.635 -4.536) 4.822 1.214 ( 0.000 -11.585 1.628) 11.699 1.278 ( 0.000 2.544 -14.144) 14.371 1.291 ( 0.000 3.300 -4.504) 5.584 1.468 ( 0.000 -3.593 0.371) 3.612 1.618 ( 0.000 2.253 -2.226) 3.167 1.719 ( 0.000 2.460 5.247) 5.795 1.783 ( 0.000 2.795 0.366) 2.818 1.817 ( 0.000 2.508 -1.294) 2.823 1.837 ( 0.000 2.842 0.226) 2.851 1.915 ( 0.000 -0.790 1.111) 1.363 1.922 ( 0.000 0.355 -1.746) 1.782 1.947 ( 0.000 5.712 3.374) 6.634 2.013 ( 0.000 4.954 0.078) 4.954 2.017 ( 0.000 6.170 -2.588) 6.691 2.187 ( 0.000 1.688 4.709) 5.002 2.212 ( 0.000 0.536 4.170) 4.205 2.238 ( 0.000 -9.029 -0.510) 9.044 2.242 ( 0.000 -3.489 0.420) 3.514 2.317 ( 0.000 -1.152 -5.609) 5.726 2.359 ( 0.000 0.145 -4.116) 4.119 2.364 ( 0.000 -5.347 2.643) 5.964 2.398 ( 0.000 3.657 -6.424) 7.392 2.439 ( 0.000 -3.724 -3.131) 4.865 2.444 ( 0.000 -2.208 3.179) 3.870 2.507 ( 0.000 -3.780 -2.710) 4.651 2.517 ( 0.000 -1.649 -1.942) 2.548 2.578 ( 0.000 -1.069 -4.939) 5.054 2.586 ( 0.000 3.269 1.131) 3.459 2.664 ( 0.000 -1.063 0.029) 1.063 2.692 ( 0.000 -3.228 1.202) 3.445 2.707 ( 0.000 -1.722 0.181) 1.731 2.724 ( 0.000 -2.020 0.930) 2.224 2.756 ( 0.000 0.787 -2.701) 2.813 2.851 ( 0.000 -2.384 -1.892) 3.043 2.859 ( 0.000 0.563 3.274) 3.322 2.889 ( 0.000 3.875 -2.652) 4.696 2.906 ( 0.000 0.887 2.444) 2.601 2.978 ( 0.000 1.347 2.850) 3.152 2.988 ( 0.000 0.032 3.134) 3.134 3.033 ( 0.000 1.167 2.227) 2.514 3.084 ( 0.000 -0.362 0.497) 0.615 3.087 ( 0.000 -1.143 -5.021) 5.149 3.090 ( 0.000 3.657 -1.690) 4.028 3.107 ( 0.000 -0.296 -2.339) 2.358 3.158 ( 0.000 3.566 -1.581) 3.901 3.191 ( 0.000 0.071 2.801) 2.802 3.223 ( 0.000 -0.499 -0.999) 1.116 3.281 ( 0.000 -3.261 -1.265) 3.498 3.308 ( 0.000 0.771 0.722) 1.056 3.340 ( 0.000 -2.067 3.292) 3.887 3.364 ( 0.000 0.813 -2.231) 2.375 3.420 ( 0.000 4.348 -0.723) 4.408 3.439 ( 0.000 -2.724 -0.277) 2.738 3.453 ( 0.000 0.628 1.695) 1.808 3.490 ( 0.000 -2.048 -0.772) 2.188 3.617 ( 0.000 -1.028 -4.098) 4.225 3.720 ( 0.000 0.658 -0.374) 0.757 3.765 ( 0.000 -0.713 0.038) 0.714 3.779 ( 0.000 -5.079 1.798) 5.388 3.833 ( 0.000 -9.068 -5.618) 10.668 3.863 ( 0.000 6.508 7.152) 9.670 3.930 ( 0.000 1.248 2.784) 3.051 3.979 ( 0.000 -0.893 1.021) 1.357 4.013 ( 0.000 1.728 1.628) 2.374 4.137 ( 0.000 -0.559 -1.624) 1.717 4.161 ( 0.000 0.695 -3.279) 3.352 4.240 ( 0.000 1.090 0.865) 1.391 4.274 ( 0.000 -0.714 1.765) 1.904 4.548 ( 0.000 -9.788 -0.065) 9.788 4.585 ( 0.000 -10.449 0.563) 10.464 4.722 ( 0.000 -3.382 2.530) 4.224 4.752 ( 0.000 -3.830 -0.151) 3.833 5.191 ( 0.000 10.721 1.302) 10.799 5.299 ( 0.000 7.927 -2.395) 8.281 5.553 ( 0.000 -2.059 1.741) 2.696 5.581 ( 0.000 -1.253 1.104) 1.670 5.726 ( 0.000 6.142 1.759) 6.389 5.861 ( 0.000 3.702 -2.727) 4.598 6.042 ( 0.000 -4.431 1.681) 4.740 6.142 ( 0.000 -5.474 -1.937) 5.806 9.364 ( 0.000 12.775 -0.060) 12.775 9.412 ( 0.000 13.790 -1.748) 13.900 9.745 ( 0.000 4.974 -0.132) 4.976 9.763 ( 0.000 4.168 -0.714) 4.229 9.955 ( 0.000 -3.959 0.949) 4.071 9.985 ( 0.000 -2.698 0.032) 2.698 10.211 ( 0.000 -17.691 0.710) 17.705 10.256 ( 0.000 -11.251 -0.671) 11.271 10.348 ( 0.000 31.116 3.643) 31.329 10.838 ( 0.000 47.336 -26.348) 54.175 12.213 ( 0.000 -23.753 8.552) 25.245 12.402 ( 0.000 -16.996 -1.624) 17.073 12.800 ( 0.000 0.758 2.074) 2.208 12.893 ( 0.000 -0.381 4.974) 4.988 13.005 ( 0.000 5.452 2.103) 5.844 13.181 ( 0.000 12.994 -1.002) 13.033 13.584 ( 0.000 -14.696 2.630) 14.929 13.790 ( 0.000 -6.100 -12.166) 13.610 14.597 ( 0.000 -2.151 2.539) 3.328 14.715 ( 0.000 -0.371 -3.832) 3.850 15.745 ( 0.000 13.240 6.366) 14.691 16.051 ( 0.000 5.001 -5.392) 7.354 16.294 ( 0.000 -7.075 1.124) 7.164 16.359 ( 0.000 -5.366 -1.437) 5.555 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.14 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 10.179 9.930 11.751) 18.447 0.788 ( 10.235 14.410 9.873) 20.246 1.183 ( 2.939 4.602 2.492) 6.002 1.219 ( 10.392 11.506 9.808) 18.347 1.245 ( 2.524 -7.893 -1.355) 8.397 1.300 ( 3.510 1.336 -4.498) 5.860 1.350 ( 4.826 1.762 -7.546) 9.129 1.498 ( 2.870 -3.020 0.816) 4.246 1.630 ( 1.357 1.669 -2.616) 3.387 1.709 ( -1.229 3.486 3.071) 4.806 1.800 ( -0.224 1.174 0.776) 1.425 1.813 ( 1.066 1.014 -0.043) 1.472 1.848 ( 0.063 2.733 -0.830) 2.857 1.901 ( -0.764 3.351 2.676) 4.356 1.924 ( 2.488 -1.856 -0.843) 3.216 1.947 ( -2.055 4.555 0.893) 5.076 1.996 ( 2.931 3.261 0.193) 4.389 2.077 ( 1.798 5.571 0.769) 5.904 2.143 ( -4.218 -0.092 2.036) 4.685 2.199 ( -0.069 3.237 4.051) 5.186 2.247 ( 0.292 -2.185 1.447) 2.637 2.269 ( 0.926 -4.965 -0.307) 5.060 2.301 ( -0.414 -5.984 -1.190) 6.115 2.355 ( 0.684 -3.544 -2.331) 4.296 2.379 ( -1.644 -1.836 -1.737) 3.015 2.407 ( 2.778 0.117 -4.746) 5.500 2.432 ( 1.167 3.765 0.360) 3.958 2.477 ( -0.007 -2.956 -0.323) 2.973 2.494 ( -0.209 -1.206 -4.532) 4.694 2.519 ( -0.714 -2.846 -0.904) 3.070 2.545 ( -0.968 -0.558 1.359) 1.759 2.610 ( -0.111 1.231 -1.487) 1.934 2.654 ( -1.754 -2.529 0.270) 3.090 2.681 ( -2.274 -0.380 -1.377) 2.685 2.687 ( -1.630 0.698 -0.452) 1.830 2.726 ( -1.398 0.127 -1.060) 1.760 2.730 ( 1.479 -1.793 -1.870) 2.983 2.813 ( -2.655 -3.056 -0.285) 4.058 2.864 ( -0.068 -0.359 0.283) 0.462 2.889 ( 0.726 4.402 -0.188) 4.465 2.919 ( -0.369 -0.966 -0.964) 1.413 2.964 ( -4.027 2.024 2.883) 5.350 2.975 ( -0.290 0.575 1.728) 1.845 3.008 ( -1.417 -0.766 0.250) 1.630 3.059 ( -1.228 -2.447 -3.180) 4.196 3.067 ( 1.292 0.437 -0.689) 1.528 3.086 ( -0.577 -1.418 -0.321) 1.564 3.119 ( 1.513 2.715 -1.349) 3.388 3.158 ( 0.190 2.043 -0.040) 2.053 3.203 ( -0.411 -0.464 2.108) 2.197 3.226 ( -0.422 0.309 -1.945) 2.014 3.256 ( 0.106 -0.556 1.689) 1.781 3.318 ( 1.542 0.144 0.755) 1.723 3.340 ( -0.123 -1.340 3.633) 3.874 3.384 ( 1.251 -1.216 -1.354) 2.208 3.421 ( -0.739 -0.428 1.640) 1.849 3.461 ( 0.054 1.483 0.397) 1.536 3.503 ( 4.231 0.942 -0.995) 4.447 3.535 ( 3.665 -3.069 -0.984) 4.881 3.608 ( -0.130 1.235 -2.709) 2.980 3.697 ( -2.729 -1.752 0.135) 3.246 3.720 ( -3.922 -1.486 -1.415) 4.427 3.736 ( -0.076 0.719 0.249) 0.765 3.815 ( -3.217 -2.785 1.041) 4.381 3.853 ( 0.254 3.027 2.598) 3.997 3.948 ( 2.761 0.846 2.111) 3.577 4.031 ( 2.150 -0.362 3.026) 3.730 4.060 ( 2.138 -2.333 -3.817) 4.958 4.154 ( 2.585 -0.303 -2.946) 3.931 4.175 ( 1.137 1.337 -2.220) 2.830 4.244 ( -0.062 0.393 0.123) 0.417 4.279 ( 0.655 -1.739 1.067) 2.143 4.565 ( 0.612 -8.131 -0.363) 8.162 4.572 ( -0.927 -9.339 0.475) 9.397 4.695 ( -2.449 -4.226 2.509) 5.492 4.724 ( -2.486 -4.770 0.623) 5.415 5.196 ( 0.551 10.679 1.356) 10.779 5.284 ( -1.281 8.771 -1.774) 9.040 5.548 ( -0.428 -2.208 1.470) 2.687 5.576 ( -0.547 -1.469 0.814) 1.766 5.727 ( 0.177 5.740 1.864) 6.038 5.853 ( -0.811 3.835 -2.388) 4.590 6.032 ( -0.864 -4.844 1.711) 5.209 6.128 ( -1.421 -5.550 -1.827) 6.013 9.368 ( 0.516 12.954 -0.055) 12.964 9.414 ( 0.187 13.942 -1.672) 14.043 9.741 ( -0.342 5.151 -0.059) 5.163 9.758 ( -0.455 4.350 -0.628) 4.418 9.969 ( 0.846 -3.182 0.321) 3.308 9.985 ( -0.066 -2.261 0.077) 2.263 10.220 ( 0.911 -17.376 0.504) 17.407 10.266 ( 0.860 -14.562 -0.899) 14.615 10.369 ( 2.202 32.280 3.445) 32.538 10.714 ( -9.224 47.933 -14.423) 50.899 12.121 ( -5.542 -23.327 10.094) 26.014 12.403 ( -1.419 -20.826 -5.874) 21.685 12.814 ( 1.830 1.542 3.194) 3.991 12.960 ( 5.008 3.094 -1.039) 5.978 13.060 ( 4.881 4.153 3.336) 7.225 13.199 ( 2.104 13.297 -0.290) 13.465 13.524 ( -3.603 -3.283 7.418) 8.877 13.869 ( 4.492 -15.299 -11.074) 19.413 14.483 ( -9.187 -5.625 5.190) 11.957 14.669 ( -5.133 -2.364 -4.415) 7.171 15.741 ( -0.092 15.014 5.622) 16.033 16.008 ( -3.847 6.005 -4.433) 8.397 16.312 ( 1.748 -7.336 0.953) 7.601 16.377 ( 1.490 -6.172 -1.521) 6.528 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.29 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 12.796 6.801 7.479) 16.307 0.980 ( 8.748 16.983 4.719) 19.677 1.197 ( 0.293 7.851 -4.660) 9.134 1.302 ( 3.564 -3.301 -0.118) 4.859 1.393 ( 4.858 1.617 1.497) 5.335 1.445 ( 4.151 0.119 -6.067) 7.352 1.495 ( 10.797 0.088 4.064) 11.537 1.565 ( 3.220 -2.073 1.759) 4.214 1.660 ( -1.663 1.687 -1.540) 2.825 1.700 ( 5.586 0.510 -0.101) 5.610 1.777 ( 0.457 1.271 3.018) 3.307 1.823 ( -0.239 4.516 3.755) 5.878 1.860 ( -1.197 0.919 2.024) 2.525 1.917 ( -0.092 -0.921 -0.044) 0.926 1.929 ( 3.196 3.777 -0.065) 4.948 1.982 ( 2.291 -2.999 -1.423) 4.033 2.044 ( 1.668 -0.605 -1.182) 2.132 2.060 ( -2.448 2.784 7.582) 8.440 2.094 ( -0.588 6.006 1.600) 6.243 2.201 ( -3.207 3.329 0.065) 4.623 2.206 ( 1.091 1.782 -0.669) 2.194 2.295 ( 0.411 -2.465 2.234) 3.352 2.319 ( 0.868 -3.785 -1.401) 4.129 2.347 ( -0.314 -1.021 -1.037) 1.488 2.377 ( 1.069 -1.852 -0.058) 2.139 2.409 ( -3.369 -2.754 0.973) 4.459 2.445 ( -1.506 -1.608 0.267) 2.220 2.457 ( -0.844 -0.545 -1.569) 1.863 2.494 ( -0.186 -0.904 1.829) 2.048 2.516 ( 0.644 1.748 -4.974) 5.311 2.546 ( 1.057 1.514 -3.738) 4.169 2.586 ( -1.612 -1.449 -0.356) 2.197 2.599 ( -2.482 -3.328 0.571) 4.191 2.625 ( -2.035 1.593 -2.218) 3.406 2.674 ( -0.383 0.532 -2.811) 2.886 2.702 ( 0.072 -2.327 0.253) 2.342 2.754 ( -0.522 -0.782 -2.959) 3.104 2.801 ( 1.211 -1.910 1.128) 2.528 2.852 ( -0.995 2.036 1.172) 2.551 2.878 ( -2.868 1.233 -1.886) 3.647 2.890 ( -0.967 1.296 1.122) 1.969 2.921 ( 0.826 -2.023 -1.319) 2.553 2.948 ( -0.601 -1.866 -0.388) 1.998 3.009 ( 0.220 -1.471 -1.877) 2.395 3.060 ( 1.570 -1.521 -0.723) 2.302 3.074 ( -0.588 -2.965 0.535) 3.070 3.127 ( 3.073 -0.348 -0.487) 3.130 3.153 ( 0.523 -1.829 1.978) 2.745 3.177 ( 0.576 0.333 0.615) 0.906 3.190 ( 1.480 2.380 -0.395) 2.831 3.219 ( 0.203 1.130 0.108) 1.154 3.263 ( -0.945 -3.129 1.023) 3.425 3.333 ( -0.924 0.760 2.810) 3.053 3.356 ( 1.874 2.170 2.040) 3.519 3.385 ( 0.074 -0.710 1.468) 1.632 3.398 ( -1.432 2.399 0.508) 2.840 3.459 ( -0.049 -0.533 1.713) 1.794 3.521 ( -2.945 -0.300 -2.020) 3.583 3.593 ( 1.512 2.414 -0.989) 3.015 3.613 ( 1.336 -2.569 -0.225) 2.904 3.653 ( -1.895 -1.576 -0.578) 2.531 3.683 ( -0.252 -0.953 -3.898) 4.020 3.753 ( -1.579 0.360 1.812) 2.430 3.765 ( 1.575 1.436 2.401) 3.211 3.851 ( 0.031 3.792 -0.247) 3.800 4.011 ( 3.731 0.460 1.712) 4.130 4.058 ( -1.387 -1.959 -4.398) 5.010 4.092 ( 3.696 -0.029 1.022) 3.834 4.178 ( -0.204 2.781 -0.989) 2.959 4.222 ( 1.333 -4.273 0.499) 4.504 4.238 ( 1.695 1.964 -5.924) 6.467 4.297 ( 0.996 -3.443 -0.219) 3.591 4.512 ( -4.473 -5.030 0.996) 6.805 4.558 ( -3.194 -2.166 -1.365) 4.094 4.656 ( -0.935 -10.249 2.361) 10.558 4.676 ( -2.195 -8.202 1.853) 8.691 5.212 ( 1.086 11.028 1.565) 11.192 5.261 ( -0.862 10.555 -0.422) 10.599 5.540 ( -0.314 -2.243 0.929) 2.448 5.562 ( -0.839 -1.554 0.327) 1.795 5.735 ( 0.709 4.648 1.778) 5.027 5.829 ( -1.659 3.802 -1.504) 4.412 6.018 ( -0.364 -5.632 1.293) 5.790 6.092 ( -2.168 -5.724 -1.441) 6.288 9.385 ( 1.110 13.379 -0.240) 13.427 9.418 ( 0.196 14.154 -1.445) 14.229 9.734 ( -0.298 5.452 0.061) 5.461 9.747 ( -0.635 4.894 -0.372) 4.949 9.970 ( -0.478 -0.533 -0.101) 0.723 9.983 ( -0.430 -1.678 -0.451) 1.790 10.243 ( 1.347 -17.257 -0.035) 17.309 10.280 ( 0.416 -17.002 -0.929) 17.033 10.429 ( 3.662 30.847 2.617) 31.174 10.582 ( -3.992 40.500 -3.420) 40.840 12.057 ( -1.042 -23.807 5.549) 24.467 12.324 ( -6.536 -26.125 -6.716) 27.755 12.869 ( 3.625 3.967 2.487) 5.921 13.011 ( 0.243 7.523 -3.849) 8.454 13.190 ( 7.009 7.147 2.266) 10.263 13.273 ( 5.739 14.926 1.428) 16.055 13.484 ( -0.092 -5.222 11.588) 12.711 13.896 ( -2.461 -14.964 -9.196) 17.735 14.319 ( -5.996 -10.428 7.771) 14.321 14.542 ( -7.205 -6.059 -2.343) 9.701 15.751 ( 1.251 16.039 3.791) 16.528 15.925 ( -4.347 8.920 -2.520) 10.239 16.354 ( 2.397 -7.939 0.443) 8.305 16.404 ( 1.124 -7.489 -1.376) 7.697 ======================= Grid point 45 (20/36) ======================= q-point: ( 0.43 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 5.036 15.347 0.095) 16.152 1.148 ( 7.246 7.842 1.197) 10.743 1.202 ( 3.390 8.310 -1.996) 9.194 1.359 ( -3.292 -1.358 -1.130) 3.736 1.408 ( 1.265 6.669 5.356) 8.646 1.475 ( -1.871 2.226 1.437) 3.244 1.598 ( 2.447 -4.035 0.279) 4.728 1.602 ( 2.204 -1.689 2.057) 3.456 1.674 ( 2.361 -0.025 -0.726) 2.470 1.726 ( -2.515 1.410 -3.727) 4.712 1.795 ( 0.943 1.595 1.627) 2.466 1.830 ( -1.839 -0.694 1.851) 2.700 1.897 ( -0.207 -1.953 -1.238) 2.321 1.919 ( 1.585 -2.973 3.346) 4.748 1.964 ( 2.962 0.518 1.694) 3.452 2.018 ( 0.225 -2.222 1.779) 2.856 2.045 ( 0.918 3.163 2.969) 4.434 2.083 ( 0.239 0.572 1.253) 1.398 2.120 ( 5.617 2.000 2.681) 6.538 2.156 ( 1.114 4.531 -0.865) 4.745 2.216 ( -2.640 2.317 -0.208) 3.519 2.264 ( -5.371 2.795 -2.746) 6.648 2.327 ( 2.453 0.520 -0.431) 2.544 2.353 ( 0.333 -0.967 -0.681) 1.229 2.361 ( 0.787 -3.006 2.818) 4.195 2.390 ( -1.912 -2.636 2.016) 3.830 2.428 ( 2.970 -2.060 -1.528) 3.924 2.443 ( -0.346 -2.099 -0.624) 2.217 2.479 ( -3.199 -0.692 -2.698) 4.242 2.504 ( -2.831 3.065 -5.103) 6.592 2.508 ( -0.013 -0.302 -1.063) 1.105 2.553 ( -3.601 -0.731 -1.357) 3.916 2.604 ( 2.641 -4.377 0.934) 5.196 2.624 ( 2.079 -4.173 1.085) 4.787 2.664 ( -1.405 -3.068 -1.494) 3.691 2.709 ( -4.134 -1.704 1.035) 4.590 2.771 ( 5.350 3.012 0.351) 6.150 2.809 ( 0.045 1.538 0.164) 1.547 2.837 ( 1.657 0.218 -1.885) 2.519 2.872 ( -0.717 0.311 1.312) 1.528 2.898 ( 0.645 1.615 0.377) 1.779 2.906 ( 1.021 -1.177 0.432) 1.617 2.984 ( 0.691 0.591 -2.362) 2.531 3.009 ( -0.682 -1.223 -2.470) 2.839 3.056 ( -0.778 -2.041 1.143) 2.465 3.087 ( -2.753 -0.184 1.765) 3.275 3.105 ( 0.209 0.157 -0.163) 0.308 3.143 ( -1.943 -1.334 0.000) 2.357 3.177 ( 1.132 -1.219 -0.778) 1.837 3.209 ( -1.259 0.715 0.129) 1.453 3.243 ( 2.186 -1.935 0.235) 2.929 3.259 ( 0.418 -2.289 1.554) 2.798 3.332 ( 1.905 2.179 2.589) 3.883 3.369 ( -1.058 1.679 1.673) 2.595 3.399 ( 1.022 0.303 0.509) 1.181 3.407 ( 1.222 1.406 -0.317) 1.890 3.449 ( -1.043 -1.867 0.527) 2.202 3.456 ( -2.106 0.778 -1.131) 2.514 3.599 ( -0.092 1.413 1.179) 1.842 3.613 ( -1.395 -2.080 0.375) 2.533 3.645 ( 0.990 -1.655 -1.743) 2.599 3.669 ( -1.307 0.500 -2.662) 3.007 3.743 ( 1.054 3.742 2.763) 4.769 3.774 ( -1.406 2.570 2.803) 4.055 3.901 ( 5.082 2.328 -4.006) 6.878 4.001 ( -4.420 0.256 -5.333) 6.931 4.084 ( 3.293 -0.276 1.586) 3.666 4.130 ( -1.257 0.298 0.809) 1.524 4.189 ( 2.754 0.283 -0.422) 2.800 4.222 ( -0.394 -2.019 -2.886) 3.544 4.307 ( 3.200 -3.041 -1.819) 4.775 4.329 ( 2.994 -2.378 -1.442) 4.087 4.415 ( -4.127 -1.402 0.933) 4.458 4.463 ( -5.771 0.607 -1.259) 5.938 4.645 ( -0.439 -12.015 1.727) 12.146 4.646 ( -0.760 -11.694 1.778) 11.852 5.235 ( 1.134 11.659 1.625) 11.827 5.251 ( -0.469 11.731 0.957) 11.780 5.537 ( 0.135 -1.986 0.389) 2.028 5.546 ( -0.709 -1.625 0.133) 1.778 5.757 ( 1.559 3.698 0.940) 4.122 5.793 ( -2.028 3.540 -0.323) 4.093 6.023 ( 0.884 -6.004 0.376) 6.080 6.051 ( -1.931 -5.936 -0.669) 6.278 9.406 ( 0.953 13.840 -0.651) 13.888 9.418 ( -0.299 14.143 -1.089) 14.188 9.732 ( 0.050 5.610 0.085) 5.611 9.736 ( -0.402 5.430 -0.072) 5.445 9.963 ( -0.079 0.121 -0.358) 0.386 9.969 ( -0.687 -0.201 -0.604) 0.937 10.267 ( 1.006 -17.352 -0.565) 17.391 10.280 ( -0.356 -17.314 -0.825) 17.338 10.494 ( 2.802 29.667 1.630) 29.844 10.535 ( -1.718 32.638 0.263) 32.684 12.080 ( 3.396 -24.610 0.779) 24.856 12.184 ( -7.013 -26.291 -3.600) 27.447 12.939 ( 3.315 5.619 0.384) 6.535 12.991 ( -2.020 6.895 -1.886) 7.428 13.294 ( 4.151 14.635 4.263) 15.798 13.345 ( -0.317 21.279 5.082) 21.880 13.566 ( 9.013 -18.768 2.428) 20.961 13.765 ( -10.042 -14.564 -5.285) 18.463 14.299 ( 3.417 -10.456 6.637) 12.848 14.405 ( -6.754 -8.331 2.145) 10.937 15.788 ( 2.545 14.928 1.748) 15.244 15.848 ( -3.575 12.298 -0.375) 12.812 16.395 ( 1.674 -8.408 -0.252) 8.577 16.414 ( -0.196 -8.313 -0.912) 8.365 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 -16.194 8.361) 18.225 0.877 ( 0.000 16.194 8.361) 18.225 0.944 ( 0.000 -12.986 9.620) 16.161 0.944 ( 0.000 12.986 9.620) 16.161 1.356 ( 0.000 -6.797 -5.548) 8.774 1.356 ( 0.000 6.797 -5.548) 8.774 1.444 ( 0.000 -0.458 -6.474) 6.490 1.444 ( 0.000 0.458 -6.474) 6.490 1.788 ( 0.000 -2.129 0.460) 2.178 1.788 ( 0.000 2.129 0.460) 2.178 1.809 ( 0.000 -12.872 0.053) 12.872 1.809 ( 0.000 12.872 0.053) 12.872 1.848 ( 0.000 -2.871 2.494) 3.803 1.848 ( 0.000 2.871 2.494) 3.803 1.961 ( 0.000 -5.115 -0.802) 5.178 1.961 ( 0.000 5.115 -0.802) 5.178 2.060 ( 0.000 -0.317 3.691) 3.704 2.060 ( 0.000 0.317 3.691) 3.704 2.169 ( 0.000 -4.641 1.618) 4.914 2.169 ( 0.000 4.641 1.618) 4.914 2.226 ( 0.000 -1.862 -1.171) 2.200 2.226 ( 0.000 1.862 -1.171) 2.200 2.302 ( 0.000 -7.685 6.289) 9.930 2.302 ( 0.000 7.685 6.289) 9.930 2.350 ( 0.000 -3.038 -1.339) 3.320 2.350 ( 0.000 3.038 -1.339) 3.320 2.394 ( 0.000 -0.342 0.336) 0.479 2.394 ( 0.000 0.342 0.336) 0.479 2.531 ( 0.000 -2.329 -5.240) 5.734 2.531 ( 0.000 2.329 -5.240) 5.734 2.569 ( 0.000 -6.753 -1.935) 7.025 2.569 ( 0.000 6.753 -1.935) 7.025 2.664 ( 0.000 -2.262 0.449) 2.306 2.664 ( 0.000 2.262 0.449) 2.306 2.721 ( 0.000 -0.705 -3.483) 3.553 2.721 ( 0.000 0.705 -3.483) 3.553 2.769 ( 0.000 -0.953 -0.121) 0.960 2.769 ( 0.000 0.953 -0.121) 0.960 2.848 ( 0.000 -4.430 -5.098) 6.754 2.848 ( 0.000 4.430 -5.098) 6.754 2.961 ( 0.000 -1.181 3.574) 3.764 2.961 ( 0.000 1.181 3.574) 3.764 2.990 ( 0.000 -2.873 0.111) 2.875 2.990 ( 0.000 2.873 0.111) 2.875 3.087 ( 0.000 -2.019 2.189) 2.978 3.087 ( 0.000 2.019 2.189) 2.978 3.155 ( 0.000 -0.595 1.246) 1.381 3.155 ( 0.000 0.595 1.246) 1.381 3.232 ( 0.000 -2.228 0.609) 2.310 3.232 ( 0.000 2.228 0.609) 2.310 3.257 ( 0.000 -3.187 -0.192) 3.193 3.257 ( 0.000 3.187 -0.192) 3.193 3.322 ( 0.000 -7.616 -3.186) 8.255 3.322 ( 0.000 7.616 -3.186) 8.255 3.346 ( 0.000 -2.718 -2.474) 3.675 3.346 ( 0.000 2.718 -2.474) 3.675 3.438 ( 0.000 -1.872 0.952) 2.100 3.438 ( 0.000 1.872 0.952) 2.100 3.574 ( 0.000 -4.151 -3.028) 5.138 3.574 ( 0.000 4.151 -3.028) 5.138 3.695 ( 0.000 -1.151 -0.386) 1.214 3.695 ( 0.000 1.151 -0.386) 1.214 3.758 ( 0.000 -0.787 -1.402) 1.608 3.758 ( 0.000 0.787 -1.402) 1.608 3.952 ( 0.000 -1.012 3.574) 3.715 3.952 ( 0.000 1.012 3.574) 3.715 4.011 ( 0.000 -6.160 4.743) 7.774 4.011 ( 0.000 6.160 4.743) 7.774 4.109 ( 0.000 -3.611 -0.051) 3.611 4.109 ( 0.000 3.611 -0.051) 3.611 4.292 ( 0.000 -1.079 -3.406) 3.573 4.292 ( 0.000 1.079 -3.406) 3.573 4.423 ( 0.000 -1.863 2.226) 2.903 4.423 ( 0.000 1.863 2.226) 2.903 4.702 ( 0.000 -0.944 0.067) 0.947 4.702 ( 0.000 0.944 0.067) 0.947 5.359 ( 0.000 -3.829 -2.015) 4.327 5.359 ( 0.000 3.829 -2.015) 4.327 5.539 ( 0.000 -1.917 2.986) 3.549 5.539 ( 0.000 1.917 2.986) 3.549 5.870 ( 0.000 -5.822 -0.318) 5.831 5.870 ( 0.000 5.822 -0.318) 5.831 6.017 ( 0.000 -4.912 -0.603) 4.949 6.017 ( 0.000 4.912 -0.603) 4.949 9.682 ( 0.000 -7.829 -1.880) 8.051 9.682 ( 0.000 7.829 -1.880) 8.051 9.845 ( 0.000 -7.671 1.634) 7.843 9.845 ( 0.000 7.671 1.634) 7.843 9.884 ( 0.000 -5.071 -0.448) 5.091 9.884 ( 0.000 5.071 -0.448) 5.091 9.899 ( 0.000 -7.077 -0.568) 7.100 9.899 ( 0.000 7.077 -0.568) 7.100 11.200 ( 0.000 -30.736 1.375) 30.767 11.200 ( 0.000 30.736 1.375) 30.767 11.927 ( 0.000 -19.348 -3.304) 19.628 11.927 ( 0.000 19.348 -3.304) 19.628 12.838 ( 0.000 -2.798 5.634) 6.291 12.838 ( 0.000 2.798 5.634) 6.291 13.185 ( 0.000 -10.824 -4.161) 11.596 13.185 ( 0.000 10.824 -4.161) 11.596 13.610 ( 0.000 -13.451 1.244) 13.508 13.610 ( 0.000 13.451 1.244) 13.508 14.616 ( 0.000 -5.993 -4.204) 7.321 14.616 ( 0.000 5.993 -4.204) 7.321 16.068 ( 0.000 -13.844 2.290) 14.033 16.068 ( 0.000 13.844 2.290) 14.033 16.206 ( 0.000 -8.297 -2.953) 8.807 16.206 ( 0.000 8.297 -2.953) 8.807 ======================= Grid point 51 (22/36) ======================= q-point: ( 0.14 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 6.463 -13.833 7.081) 16.831 0.957 ( 6.463 13.833 7.081) 16.831 1.022 ( 8.331 -9.266 8.054) 14.837 1.022 ( 8.331 9.266 8.054) 14.837 1.395 ( 3.508 -4.785 -5.259) 7.928 1.395 ( 3.508 4.785 -5.259) 7.928 1.473 ( 3.091 -1.816 -5.451) 6.524 1.473 ( 3.091 1.816 -5.451) 6.524 1.777 ( -0.481 -6.171 -0.876) 6.251 1.777 ( -0.481 6.171 -0.876) 6.251 1.838 ( 1.070 -6.969 0.125) 7.052 1.838 ( 1.070 6.969 0.125) 7.052 1.858 ( 0.640 -4.906 2.249) 5.435 1.858 ( 0.640 4.906 2.249) 5.435 1.933 ( -0.544 -4.804 0.299) 4.844 1.933 ( -0.544 4.804 0.299) 4.844 2.084 ( -0.608 -4.225 -0.306) 4.279 2.084 ( -0.608 4.225 -0.306) 4.279 2.150 ( 1.373 -1.402 5.587) 5.922 2.150 ( 1.373 1.402 5.587) 5.922 2.210 ( -1.271 -3.656 3.084) 4.949 2.210 ( -1.271 3.656 3.084) 4.949 2.334 ( -0.775 -5.499 1.406) 5.729 2.334 ( -0.775 5.499 1.406) 5.729 2.350 ( 2.077 -5.823 0.756) 6.228 2.350 ( 2.077 5.823 0.756) 6.228 2.417 ( 2.293 -1.506 1.438) 3.097 2.417 ( 2.293 1.506 1.438) 3.097 2.509 ( -1.887 -1.880 -3.660) 4.527 2.509 ( -1.887 1.880 -3.660) 4.527 2.577 ( 1.005 -5.107 -2.276) 5.680 2.577 ( 1.005 5.107 -2.276) 5.680 2.667 ( -0.097 -2.957 0.401) 2.986 2.667 ( -0.097 2.957 0.401) 2.986 2.703 ( -2.778 -1.214 -2.939) 4.223 2.703 ( -2.778 1.214 -2.939) 4.223 2.752 ( -0.420 -0.892 -3.451) 3.589 2.752 ( -0.420 0.892 -3.451) 3.589 2.846 ( -0.361 -3.698 -6.405) 7.405 2.846 ( -0.361 3.698 -6.405) 7.405 2.949 ( -1.565 -0.586 2.453) 2.968 2.949 ( -1.565 0.586 2.453) 2.968 2.993 ( 0.223 -2.236 0.500) 2.302 2.993 ( 0.223 2.236 0.500) 2.302 3.066 ( -2.259 -3.444 2.574) 4.857 3.066 ( -2.259 3.444 2.574) 4.857 3.126 ( -1.726 -2.040 -0.357) 2.696 3.126 ( -1.726 2.040 -0.357) 2.696 3.188 ( -1.513 -2.747 1.492) 3.473 3.188 ( -1.513 2.747 1.492) 3.473 3.271 ( 0.445 -3.856 -0.648) 3.935 3.271 ( 0.445 3.856 -0.648) 3.935 3.322 ( -0.055 -4.999 -2.462) 5.573 3.322 ( -0.055 4.999 -2.462) 5.573 3.381 ( 2.917 -5.946 -0.276) 6.628 3.381 ( 2.917 5.946 -0.276) 6.628 3.468 ( 1.707 -2.846 0.971) 3.458 3.468 ( 1.707 2.846 0.971) 3.458 3.572 ( 0.026 -3.929 -0.574) 3.970 3.572 ( 0.026 3.929 -0.574) 3.970 3.693 ( 0.069 -1.208 -1.189) 1.696 3.693 ( 0.069 1.208 -1.189) 1.696 3.752 ( -0.487 -1.422 -1.121) 1.876 3.752 ( -0.487 1.422 -1.121) 1.876 3.967 ( 0.838 -3.622 2.195) 4.317 3.967 ( 0.838 3.622 2.195) 4.317 4.013 ( 0.952 -5.021 4.182) 6.603 4.013 ( 0.952 5.021 4.182) 6.603 4.135 ( 2.178 -2.952 -0.507) 3.704 4.135 ( 2.178 2.952 -0.507) 3.704 4.289 ( -0.594 -0.643 -3.688) 3.791 4.289 ( -0.594 0.643 -3.688) 3.791 4.435 ( 1.022 -0.184 2.136) 2.375 4.435 ( 1.022 0.184 2.136) 2.375 4.672 ( -2.961 -0.881 0.125) 3.092 4.672 ( -2.961 0.881 0.125) 3.092 5.364 ( 0.563 -3.476 -1.788) 3.950 5.364 ( 0.563 3.476 -1.788) 3.950 5.527 ( -1.170 -2.012 2.830) 3.665 5.527 ( -1.170 2.012 2.830) 3.665 5.867 ( -0.256 -5.874 -0.009) 5.880 5.867 ( -0.256 5.874 -0.009) 5.880 6.000 ( -1.652 -5.111 -0.655) 5.411 6.000 ( -1.652 5.111 -0.655) 5.411 9.695 ( 1.352 -8.508 -1.551) 8.753 9.695 ( 1.352 8.508 -1.551) 8.753 9.827 ( -1.023 -8.137 0.607) 8.224 9.827 ( -1.023 8.137 0.607) 8.224 9.901 ( 0.072 -8.666 -0.510) 8.681 9.901 ( 0.072 8.666 -0.510) 8.681 9.906 ( 1.302 -6.471 -0.028) 6.601 9.906 ( 1.302 6.471 -0.028) 6.601 11.214 ( 1.403 -30.769 1.461) 30.835 11.214 ( 1.403 30.769 1.461) 30.835 11.809 ( -10.482 -25.576 -1.966) 27.710 11.809 ( -10.482 25.576 -1.966) 27.710 12.897 ( 5.652 -5.545 4.985) 9.357 12.897 ( 5.652 5.545 4.985) 9.357 13.221 ( 2.577 -10.500 -4.942) 11.888 13.221 ( 2.577 10.500 -4.942) 11.888 13.650 ( 3.899 -13.110 3.032) 14.009 13.650 ( 3.899 13.110 3.032) 14.009 14.494 ( -11.296 -9.289 -3.109) 14.952 14.494 ( -11.296 9.289 -3.109) 14.952 16.079 ( 1.044 -14.233 2.024) 14.414 16.079 ( 1.044 14.233 2.024) 14.414 16.197 ( -0.781 -9.909 -2.382) 10.221 16.197 ( -0.781 9.909 -2.382) 10.221 ======================= Grid point 53 (23/36) ======================= q-point: ( 0.29 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 7.875 -9.075 5.127) 13.064 1.096 ( 7.875 9.075 5.127) 13.064 1.212 ( 9.266 -3.334 4.145) 10.684 1.212 ( 9.266 3.334 4.145) 10.684 1.471 ( 4.290 -2.684 -3.468) 6.135 1.471 ( 4.290 2.684 -3.468) 6.135 1.556 ( 4.669 -1.018 -1.985) 5.174 1.556 ( 4.669 1.018 -1.985) 5.174 1.755 ( -3.018 -5.490 -0.964) 6.339 1.755 ( -3.018 5.490 -0.964) 6.339 1.817 ( 0.223 -3.828 -3.001) 4.870 1.817 ( 0.223 3.828 -3.001) 4.870 1.869 ( -1.343 -1.171 2.202) 2.833 1.869 ( -1.343 1.171 2.202) 2.833 1.963 ( 2.019 -4.741 -0.974) 5.245 1.963 ( 2.019 4.741 -0.974) 5.245 2.075 ( 1.902 -5.134 2.218) 5.907 2.075 ( 1.902 5.134 2.218) 5.907 2.169 ( -1.793 -3.852 6.271) 7.575 2.169 ( -1.793 3.852 6.271) 7.575 2.212 ( 1.568 -6.294 3.108) 7.192 2.212 ( 1.568 6.294 3.108) 7.192 2.297 ( -1.464 -4.777 2.070) 5.408 2.297 ( -1.464 4.777 2.070) 5.408 2.395 ( 2.170 -4.702 0.782) 5.237 2.395 ( 2.170 4.702 0.782) 5.237 2.439 ( -0.560 -2.816 1.650) 3.312 2.439 ( -0.560 2.816 1.650) 3.312 2.492 ( 0.231 -3.509 -1.715) 3.913 2.492 ( 0.231 3.509 -1.715) 3.913 2.574 ( -3.361 -0.773 -2.701) 4.380 2.574 ( -3.361 0.773 -2.701) 4.380 2.619 ( -3.780 -3.140 -3.403) 5.977 2.619 ( -3.780 3.140 -3.403) 5.977 2.696 ( 3.651 -5.182 1.041) 6.424 2.696 ( 3.651 5.182 1.041) 6.424 2.745 ( -1.398 -3.379 -5.142) 6.310 2.745 ( -1.398 3.379 -5.142) 6.310 2.837 ( 0.370 -0.985 -5.976) 6.068 2.837 ( 0.370 0.985 -5.976) 6.068 2.917 ( -1.213 -1.342 1.213) 2.178 2.917 ( -1.213 1.342 1.213) 2.178 2.976 ( -1.837 -2.000 -0.767) 2.822 2.976 ( -1.837 2.000 -0.767) 2.822 3.030 ( 0.442 -2.658 2.098) 3.415 3.030 ( 0.442 2.658 2.098) 3.415 3.137 ( 1.532 -1.305 0.146) 2.018 3.137 ( 1.532 1.305 0.146) 2.018 3.179 ( -0.072 -1.871 0.851) 2.056 3.179 ( -0.072 1.871 0.851) 2.056 3.258 ( -1.455 -1.738 -1.421) 2.675 3.258 ( -1.455 1.738 -1.421) 2.675 3.346 ( 2.010 -4.320 -0.605) 4.803 3.346 ( 2.010 4.320 -0.605) 4.803 3.419 ( 0.619 -3.218 1.809) 3.744 3.419 ( 0.619 3.218 1.809) 3.744 3.485 ( 0.321 -4.796 1.828) 5.143 3.485 ( 0.321 4.796 1.828) 5.143 3.557 ( -1.952 -3.098 0.846) 3.758 3.557 ( -1.952 3.098 0.846) 3.758 3.708 ( 1.356 -3.939 -0.995) 4.283 3.708 ( 1.356 3.939 -0.995) 4.283 3.748 ( 0.305 -2.747 -1.282) 3.046 3.748 ( 0.305 2.747 -1.282) 3.046 3.981 ( 1.025 -5.301 0.561) 5.428 3.981 ( 1.025 5.301 0.561) 5.428 4.050 ( 2.223 -3.771 2.688) 5.137 4.050 ( 2.223 3.771 2.688) 5.137 4.173 ( 1.591 -2.419 -0.546) 2.947 4.173 ( 1.591 2.419 -0.546) 2.947 4.271 ( -0.936 -2.385 -3.858) 4.631 4.271 ( -0.936 2.385 -3.858) 4.631 4.447 ( -0.015 -2.864 1.345) 3.164 4.447 ( -0.015 2.864 1.345) 3.164 4.596 ( -4.615 -1.080 0.132) 4.742 4.596 ( -4.615 1.080 0.132) 4.742 5.384 ( 1.601 -2.757 -1.069) 3.362 5.384 ( 1.601 2.757 -1.069) 3.362 5.501 ( -1.449 -2.080 2.257) 3.394 5.501 ( -1.449 2.080 2.257) 3.394 5.864 ( 0.057 -6.013 0.478) 6.032 5.864 ( 0.057 6.013 0.478) 6.032 5.958 ( -2.515 -5.491 -0.664) 6.076 5.958 ( -2.515 5.491 -0.664) 6.076 9.731 ( 2.184 -9.797 -0.910) 10.079 9.731 ( 2.184 9.797 -0.910) 10.079 9.814 ( -0.380 -10.209 -0.160) 10.218 9.814 ( -0.380 10.209 -0.160) 10.218 9.898 ( -0.305 -9.156 -0.472) 9.174 9.898 ( -0.305 9.156 -0.472) 9.174 9.919 ( -0.002 -6.267 -0.444) 6.282 9.919 ( -0.002 6.267 -0.444) 6.282 11.254 ( 2.722 -30.718 1.614) 30.881 11.254 ( 2.722 30.718 1.614) 30.881 11.595 ( -10.373 -31.319 -0.031) 32.992 11.595 ( -10.373 31.319 -0.031) 32.992 13.028 ( 7.143 -10.049 3.008) 12.691 13.028 ( 7.143 10.049 3.008) 12.691 13.251 ( 0.271 -12.055 -5.026) 13.063 13.251 ( 0.271 12.055 -5.026) 13.063 13.745 ( 5.686 -14.953 5.675) 16.975 13.745 ( 5.686 14.953 5.675) 16.975 14.248 ( -12.734 -13.916 -1.045) 18.892 14.248 ( -12.734 13.916 -1.045) 18.892 16.105 ( 1.588 -14.997 1.315) 15.138 16.105 ( 1.588 14.997 1.315) 15.138 16.181 ( -0.909 -12.670 -1.414) 12.781 16.181 ( -0.909 12.670 -1.414) 12.781 ======================= Grid point 55 (24/36) ======================= q-point: ( 0.43 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 6.784 -4.731 2.249) 8.571 1.244 ( 6.784 4.731 2.249) 8.571 1.317 ( 0.554 -2.609 0.542) 2.722 1.317 ( 0.554 2.609 0.542) 2.722 1.556 ( 4.177 -1.926 2.243) 5.117 1.556 ( 4.177 1.926 2.243) 5.117 1.616 ( -0.071 -4.924 0.762) 4.983 1.616 ( -0.071 4.924 0.762) 4.983 1.699 ( 0.588 -8.530 -0.316) 8.556 1.699 ( 0.588 8.530 -0.316) 8.556 1.787 ( -5.411 -3.173 -0.866) 6.332 1.787 ( -5.411 3.173 -0.866) 6.332 1.887 ( 4.730 -3.316 -2.357) 6.239 1.887 ( 4.730 3.316 -2.357) 6.239 1.965 ( -2.376 -3.997 0.772) 4.713 1.965 ( -2.376 3.997 0.772) 4.713 2.127 ( 1.551 -3.639 2.184) 4.519 2.127 ( 1.551 3.639 2.184) 4.519 2.145 ( -0.164 -4.731 4.012) 6.205 2.145 ( -0.164 4.731 4.012) 6.205 2.228 ( 2.211 -5.214 1.128) 5.775 2.228 ( 2.211 5.214 1.128) 5.775 2.283 ( -1.722 -4.659 1.348) 5.146 2.283 ( -1.722 4.659 1.348) 5.146 2.410 ( -0.086 -3.340 0.577) 3.390 2.410 ( -0.086 3.340 0.577) 3.390 2.440 ( -2.518 -2.594 -2.471) 4.378 2.440 ( -2.518 2.594 -2.471) 4.378 2.483 ( 1.751 -2.378 -0.925) 3.094 2.483 ( 1.751 2.378 -0.925) 3.094 2.516 ( -0.074 -2.622 0.217) 2.632 2.516 ( -0.074 2.622 0.217) 2.632 2.586 ( -0.358 -2.778 -3.251) 4.291 2.586 ( -0.358 2.778 -3.251) 4.291 2.637 ( -5.345 -4.246 -2.291) 7.201 2.637 ( -5.345 4.246 -2.291) 7.201 2.816 ( 3.521 -1.036 1.098) 3.831 2.816 ( 3.521 1.036 1.098) 3.831 2.847 ( -0.300 -2.004 -0.505) 2.088 2.847 ( -0.300 2.004 -0.505) 2.088 2.927 ( 3.029 -3.097 -1.314) 4.527 2.927 ( 3.029 3.097 -1.314) 4.527 2.967 ( 0.013 -2.663 -1.460) 3.037 2.967 ( 0.013 2.663 -1.460) 3.037 3.054 ( 2.128 -2.525 0.457) 3.334 3.054 ( 2.128 2.525 0.457) 3.334 3.127 ( -3.833 -1.668 -0.585) 4.221 3.127 ( -3.833 1.668 -0.585) 4.221 3.187 ( 1.645 -1.918 0.070) 2.528 3.187 ( 1.645 1.918 0.070) 2.528 3.223 ( -1.874 -0.767 -0.549) 2.098 3.223 ( -1.874 0.767 -0.549) 2.098 3.389 ( 2.033 -1.887 1.051) 2.966 3.389 ( 2.033 1.887 1.051) 2.966 3.412 ( -0.624 -1.020 1.287) 1.757 3.412 ( -0.624 1.020 1.287) 1.757 3.490 ( 0.181 -5.058 1.955) 5.425 3.490 ( 0.181 5.058 1.955) 5.425 3.510 ( -2.209 -3.454 0.929) 4.204 3.510 ( -2.209 3.454 0.929) 4.204 3.737 ( 1.420 -4.735 -0.795) 5.007 3.737 ( 1.420 4.735 -0.795) 5.007 3.754 ( -0.174 -4.002 -1.261) 4.200 3.754 ( -0.174 4.002 -1.261) 4.200 4.014 ( 2.421 -3.577 -0.165) 4.322 4.014 ( 2.421 3.577 -0.165) 4.322 4.061 ( -1.610 -1.159 0.750) 2.120 4.061 ( -1.610 1.159 0.750) 2.120 4.212 ( 2.759 -2.662 -0.182) 3.838 4.212 ( 2.759 2.662 -0.182) 3.838 4.255 ( -1.221 -3.821 -1.876) 4.429 4.255 ( -1.221 3.821 -1.876) 4.429 4.449 ( 1.100 -4.478 -0.044) 4.611 4.449 ( 1.100 4.478 -0.044) 4.611 4.505 ( -4.387 -2.501 -0.232) 5.055 4.505 ( -4.387 2.501 -0.232) 5.055 5.424 ( 2.382 -2.295 0.079) 3.309 5.424 ( 2.382 2.295 0.079) 3.309 5.468 ( -2.007 -2.122 1.299) 3.196 5.468 ( -2.007 2.122 1.299) 3.196 5.875 ( 1.191 -6.047 0.342) 6.172 5.875 ( 1.191 6.047 0.342) 6.172 5.910 ( -2.303 -5.843 -0.296) 6.287 5.910 ( -2.303 5.843 -0.296) 6.287 9.774 ( 2.119 -11.460 -0.372) 11.661 9.774 ( 2.119 11.460 -0.372) 11.661 9.805 ( -0.930 -12.594 -0.293) 12.632 9.805 ( -0.930 12.594 -0.293) 12.632 9.895 ( 0.204 -10.244 -0.783) 10.276 9.895 ( 0.204 10.244 -0.783) 10.276 9.908 ( -0.936 -8.001 -0.947) 8.111 9.908 ( -0.936 8.001 -0.947) 8.111 11.321 ( 4.342 -30.979 1.583) 31.322 11.321 ( 4.342 30.979 1.583) 31.322 11.428 ( -6.953 -31.847 1.117) 32.617 11.428 ( -6.953 31.847 1.117) 32.617 13.150 ( 5.226 -13.520 0.113) 14.495 13.150 ( 5.226 13.520 0.113) 14.495 13.227 ( -2.710 -14.076 -2.932) 14.631 13.227 ( -2.710 14.076 -2.932) 14.631 13.869 ( 7.290 -18.605 5.170) 20.640 13.869 ( 7.290 18.605 5.170) 20.640 14.031 ( -9.679 -18.191 1.926) 20.696 14.031 ( -9.679 18.191 1.926) 20.696 16.136 ( 1.512 -15.332 0.402) 15.412 16.136 ( 1.512 15.332 0.402) 15.412 16.161 ( -1.130 -14.620 -0.512) 14.673 16.161 ( -1.130 14.620 -0.512) 14.673 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 0.000 -15.409) 15.409 0.743 ( 0.000 0.000 15.409) 15.409 0.846 ( 0.000 0.000 -18.701) 18.701 0.846 ( 0.000 0.000 18.701) 18.701 1.365 ( 0.000 0.000 -0.332) 0.332 1.365 ( 0.000 0.000 0.332) 0.332 1.551 ( 0.000 0.000 -30.622) 30.622 1.551 ( 0.000 0.000 30.622) 30.622 1.583 ( 0.000 0.000 -1.390) 1.390 1.583 ( 0.000 0.000 1.390) 1.390 1.728 ( 0.000 0.000 -0.181) 0.181 1.728 ( 0.000 0.000 0.181) 0.181 1.846 ( 0.000 0.000 -3.153) 3.153 1.846 ( 0.000 0.000 3.153) 3.153 1.848 ( 0.000 0.000 -7.650) 7.650 1.848 ( 0.000 0.000 7.650) 7.650 2.052 ( 0.000 0.000 -7.065) 7.065 2.052 ( 0.000 0.000 7.065) 7.065 2.059 ( 0.000 0.000 -0.694) 0.694 2.059 ( 0.000 0.000 0.694) 0.694 2.277 ( 0.000 0.000 -0.265) 0.265 2.277 ( 0.000 0.000 0.265) 0.265 2.304 ( 0.000 0.000 -2.597) 2.597 2.304 ( 0.000 0.000 2.597) 2.597 2.416 ( 0.000 0.000 -4.503) 4.503 2.416 ( 0.000 0.000 4.503) 4.503 2.453 ( 0.000 0.000 -1.741) 1.741 2.453 ( 0.000 0.000 1.741) 1.741 2.505 ( 0.000 0.000 -2.032) 2.032 2.505 ( 0.000 0.000 2.032) 2.032 2.613 ( 0.000 0.000 -1.728) 1.728 2.613 ( 0.000 0.000 1.728) 1.728 2.688 ( 0.000 0.000 -2.354) 2.354 2.688 ( 0.000 0.000 2.354) 2.354 2.774 ( 0.000 0.000 -2.425) 2.425 2.774 ( 0.000 0.000 2.425) 2.425 2.809 ( 0.000 0.000 -0.957) 0.957 2.809 ( 0.000 0.000 0.957) 0.957 2.928 ( 0.000 0.000 -3.648) 3.648 2.928 ( 0.000 0.000 3.648) 3.648 2.944 ( 0.000 0.000 -2.751) 2.751 2.944 ( 0.000 0.000 2.751) 2.751 2.997 ( 0.000 0.000 -0.611) 0.611 2.997 ( 0.000 0.000 0.611) 0.611 3.024 ( 0.000 0.000 -6.130) 6.130 3.024 ( 0.000 0.000 6.130) 6.130 3.094 ( 0.000 0.000 -1.922) 1.922 3.094 ( 0.000 0.000 1.922) 1.922 3.139 ( 0.000 0.000 -4.928) 4.928 3.139 ( 0.000 0.000 4.928) 4.928 3.241 ( 0.000 0.000 -0.246) 0.246 3.241 ( 0.000 0.000 0.246) 0.246 3.336 ( 0.000 0.000 -0.608) 0.608 3.336 ( 0.000 0.000 0.608) 0.608 3.379 ( 0.000 0.000 -3.855) 3.855 3.379 ( 0.000 0.000 3.855) 3.855 3.499 ( 0.000 0.000 -1.262) 1.262 3.499 ( 0.000 0.000 1.262) 1.262 3.530 ( 0.000 0.000 -4.631) 4.631 3.530 ( 0.000 0.000 4.631) 4.631 3.819 ( 0.000 0.000 -8.483) 8.483 3.819 ( 0.000 0.000 8.483) 8.483 3.822 ( 0.000 0.000 -2.986) 2.986 3.822 ( 0.000 0.000 2.986) 2.986 3.899 ( 0.000 0.000 -4.809) 4.809 3.899 ( 0.000 0.000 4.809) 4.809 3.954 ( 0.000 0.000 -2.669) 2.669 3.954 ( 0.000 0.000 2.669) 2.669 4.095 ( 0.000 0.000 -2.544) 2.544 4.095 ( 0.000 0.000 2.544) 2.544 4.321 ( 0.000 0.000 -1.426) 1.426 4.321 ( 0.000 0.000 1.426) 1.426 4.666 ( 0.000 0.000 -0.997) 0.997 4.666 ( 0.000 0.000 0.997) 0.997 4.888 ( 0.000 0.000 -2.856) 2.856 4.888 ( 0.000 0.000 2.856) 2.856 5.072 ( 0.000 0.000 -5.724) 5.724 5.072 ( 0.000 0.000 5.724) 5.724 5.587 ( 0.000 0.000 -0.439) 0.439 5.587 ( 0.000 0.000 0.439) 0.439 5.737 ( 0.000 0.000 -4.262) 4.262 5.737 ( 0.000 0.000 4.262) 4.262 6.155 ( 0.000 0.000 -2.745) 2.745 6.155 ( 0.000 0.000 2.745) 2.745 9.226 ( 0.000 0.000 -0.893) 0.893 9.226 ( 0.000 0.000 0.893) 0.893 9.696 ( 0.000 0.000 -0.703) 0.703 9.696 ( 0.000 0.000 0.703) 0.703 9.863 ( 0.000 0.000 -1.043) 1.043 9.863 ( 0.000 0.000 1.043) 1.043 10.056 ( 0.000 0.000 -1.130) 1.130 10.056 ( 0.000 0.000 1.130) 1.130 10.453 ( 0.000 0.000 -0.461) 0.461 10.453 ( 0.000 0.000 0.461) 0.461 12.537 ( 0.000 0.000 -2.891) 2.891 12.537 ( 0.000 0.000 2.891) 2.891 12.835 ( 0.000 0.000 -2.538) 2.538 12.835 ( 0.000 0.000 2.538) 2.538 12.962 ( 0.000 0.000 -3.474) 3.474 12.962 ( 0.000 0.000 3.474) 3.474 13.950 ( 0.000 0.000 -6.118) 6.118 13.950 ( 0.000 0.000 6.118) 6.118 14.562 ( 0.000 0.000 -5.197) 5.197 14.562 ( 0.000 0.000 5.197) 5.197 15.826 ( 0.000 0.000 -9.175) 9.175 15.826 ( 0.000 0.000 9.175) 9.175 16.395 ( 0.000 0.000 -1.292) 1.292 16.395 ( 0.000 0.000 1.292) 1.292 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 3.126 0.000 -13.172) 13.538 0.777 ( 3.126 0.000 13.172) 13.538 0.939 ( 8.281 0.000 -16.612) 18.562 0.939 ( 8.281 0.000 16.612) 18.562 1.376 ( 1.221 0.000 -1.536) 1.963 1.376 ( 1.221 0.000 1.536) 1.963 1.601 ( 1.513 0.000 -3.152) 3.497 1.601 ( 1.513 0.000 3.152) 3.497 1.623 ( 6.161 0.000 -21.308) 22.181 1.623 ( 6.161 0.000 21.308) 22.181 1.773 ( 4.599 0.000 -1.158) 4.743 1.773 ( 4.599 0.000 1.158) 4.743 1.850 ( 0.498 0.000 -2.419) 2.470 1.850 ( 0.498 0.000 2.419) 2.470 1.863 ( 2.060 0.000 -6.361) 6.686 1.863 ( 2.060 0.000 6.361) 6.686 2.048 ( -0.173 0.000 -7.352) 7.354 2.048 ( -0.173 0.000 7.352) 7.354 2.064 ( 0.640 0.000 -1.421) 1.558 2.064 ( 0.640 0.000 1.421) 1.558 2.249 ( -2.902 0.000 -2.313) 3.711 2.249 ( -2.902 0.000 2.313) 3.711 2.311 ( 0.455 0.000 -6.293) 6.310 2.311 ( 0.455 0.000 6.293) 6.310 2.432 ( -1.813 0.000 -2.555) 3.133 2.432 ( -1.813 0.000 2.555) 3.133 2.432 ( 1.611 0.000 -2.667) 3.116 2.432 ( 1.611 0.000 2.667) 3.116 2.504 ( -0.271 0.000 -1.767) 1.787 2.504 ( -0.271 0.000 1.767) 1.787 2.584 ( -2.755 0.000 -1.634) 3.204 2.584 ( -2.755 0.000 1.634) 3.204 2.683 ( -0.629 0.000 -2.658) 2.732 2.683 ( -0.629 0.000 2.658) 2.732 2.750 ( -2.974 0.000 -3.721) 4.764 2.750 ( -2.974 0.000 3.721) 4.764 2.787 ( -1.364 0.000 -0.842) 1.603 2.787 ( -1.364 0.000 0.842) 1.603 2.905 ( -3.076 0.000 -1.793) 3.560 2.905 ( -3.076 0.000 1.793) 3.560 2.949 ( 0.209 0.000 -1.639) 1.652 2.949 ( 0.209 0.000 1.639) 1.652 3.013 ( 1.182 0.000 -6.441) 6.549 3.013 ( 1.182 0.000 6.441) 6.549 3.024 ( 2.467 0.000 -3.446) 4.238 3.024 ( 2.467 0.000 3.446) 4.238 3.090 ( -1.429 0.000 -2.892) 3.226 3.090 ( -1.429 0.000 2.892) 3.226 3.131 ( 2.686 0.000 -1.428) 3.042 3.131 ( 2.686 0.000 1.428) 3.042 3.300 ( 2.670 0.000 -1.065) 2.875 3.300 ( 2.670 0.000 1.065) 2.875 3.337 ( 0.215 0.000 -0.234) 0.318 3.337 ( 0.215 0.000 0.234) 0.318 3.388 ( -0.015 0.000 -2.857) 2.857 3.388 ( -0.015 0.000 2.857) 2.857 3.525 ( 2.265 0.000 -2.135) 3.113 3.525 ( 2.265 0.000 2.135) 3.113 3.541 ( 1.291 0.000 -2.573) 2.879 3.541 ( 1.291 0.000 2.573) 2.879 3.716 ( -6.872 0.000 -1.205) 6.977 3.716 ( -6.872 0.000 1.205) 6.977 3.831 ( 1.129 0.000 -8.537) 8.611 3.831 ( 1.129 0.000 8.537) 8.611 3.884 ( -3.254 0.000 -4.472) 5.530 3.884 ( -3.254 0.000 4.472) 5.530 3.993 ( 3.504 0.000 -2.242) 4.160 3.993 ( 3.504 0.000 2.242) 4.160 4.126 ( 2.047 0.000 -1.267) 2.408 4.126 ( 2.047 0.000 1.267) 2.408 4.318 ( -0.444 0.000 -1.361) 1.431 4.318 ( -0.444 0.000 1.361) 1.431 4.634 ( -3.070 0.000 -0.621) 3.132 4.634 ( -3.070 0.000 0.621) 3.132 4.907 ( 1.929 0.000 -3.408) 3.916 4.907 ( 1.929 0.000 3.408) 3.916 5.051 ( -2.051 0.000 -5.124) 5.519 5.051 ( -2.051 0.000 5.124) 5.519 5.580 ( -0.680 0.000 -0.361) 0.770 5.580 ( -0.680 0.000 0.361) 0.770 5.740 ( 0.244 0.000 -3.753) 3.761 5.740 ( 0.244 0.000 3.753) 3.761 6.145 ( -0.926 0.000 -2.531) 2.696 6.145 ( -0.926 0.000 2.531) 2.696 9.227 ( 0.176 0.000 -0.839) 0.857 9.227 ( 0.176 0.000 0.839) 0.857 9.691 ( -0.467 0.000 -0.619) 0.775 9.691 ( -0.467 0.000 0.619) 0.775 9.863 ( -0.058 0.000 -0.828) 0.830 9.863 ( -0.058 0.000 0.828) 0.830 10.097 ( 3.851 0.000 -0.720) 3.918 10.097 ( 3.851 0.000 0.720) 3.918 10.458 ( 0.493 0.000 -0.934) 1.056 10.458 ( 0.493 0.000 0.934) 1.056 12.504 ( -3.327 0.000 -4.610) 5.685 12.504 ( -3.327 0.000 4.610) 5.685 12.856 ( 2.052 0.000 -2.246) 3.042 12.856 ( 2.052 0.000 2.246) 3.042 12.980 ( 1.783 0.000 -3.199) 3.663 12.980 ( 1.783 0.000 3.199) 3.663 13.985 ( 3.198 0.000 -13.425) 13.801 13.985 ( 3.198 0.000 13.425) 13.801 14.518 ( -4.197 0.000 -4.583) 6.215 14.518 ( -4.197 0.000 4.583) 6.215 15.785 ( -3.548 0.000 -9.310) 9.963 15.785 ( -3.548 0.000 9.310) 9.963 16.414 ( 1.814 0.000 -1.397) 2.290 16.414 ( 1.814 0.000 1.397) 2.290 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 3.240 0.000 -8.106) 8.729 0.844 ( 3.240 0.000 8.106) 8.729 1.115 ( 9.137 0.000 -13.317) 16.150 1.115 ( 9.137 0.000 13.317) 16.150 1.413 ( 2.592 0.000 -3.444) 4.310 1.413 ( 2.592 0.000 3.444) 4.310 1.621 ( 0.059 0.000 -4.551) 4.551 1.621 ( 0.059 0.000 4.551) 4.551 1.704 ( 1.353 0.000 -1.117) 1.754 1.704 ( 1.353 0.000 1.117) 1.754 1.871 ( 3.457 0.000 -2.628) 4.342 1.871 ( 3.457 0.000 2.628) 4.342 1.873 ( 2.202 0.000 -2.363) 3.230 1.873 ( 2.202 0.000 2.363) 3.230 1.929 ( 3.153 0.000 -4.584) 5.564 1.929 ( 3.153 0.000 4.584) 5.564 2.078 ( 0.120 0.000 -1.764) 1.768 2.078 ( 0.120 0.000 1.764) 1.768 2.115 ( 9.704 0.000 -16.717) 19.329 2.115 ( 9.704 0.000 16.717) 19.329 2.180 ( -3.427 0.000 -3.703) 5.046 2.180 ( -3.427 0.000 3.703) 5.046 2.291 ( -3.376 0.000 -10.505) 11.034 2.291 ( -3.376 0.000 10.505) 11.034 2.381 ( -3.284 0.000 -3.555) 4.840 2.381 ( -3.284 0.000 3.555) 4.840 2.462 ( 1.334 0.000 -0.760) 1.535 2.462 ( 1.334 0.000 0.760) 1.535 2.504 ( 0.480 0.000 -1.935) 1.994 2.504 ( 0.480 0.000 1.935) 1.994 2.538 ( -0.881 0.000 -1.083) 1.396 2.538 ( -0.881 0.000 1.083) 1.396 2.666 ( -1.086 0.000 -2.179) 2.435 2.666 ( -1.086 0.000 2.179) 2.435 2.688 ( -2.022 0.000 -5.916) 6.252 2.688 ( -2.022 0.000 5.916) 6.252 2.770 ( -0.478 0.000 -0.757) 0.895 2.770 ( -0.478 0.000 0.757) 0.895 2.845 ( -3.203 0.000 -1.404) 3.497 2.845 ( -3.203 0.000 1.404) 3.497 2.940 ( -0.201 0.000 -2.461) 2.469 2.940 ( -0.201 0.000 2.461) 2.469 3.042 ( 0.505 0.000 -4.148) 4.179 3.042 ( 0.505 0.000 4.148) 4.179 3.050 ( 1.050 0.000 -3.013) 3.191 3.050 ( 1.050 0.000 3.013) 3.191 3.156 ( 5.777 0.000 -2.419) 6.263 3.156 ( 5.777 0.000 2.419) 6.263 3.193 ( 3.996 0.000 -1.496) 4.267 3.193 ( 3.996 0.000 1.496) 4.267 3.304 ( -1.595 0.000 -1.639) 2.288 3.304 ( -1.595 0.000 1.639) 2.288 3.331 ( -6.249 0.000 -0.791) 6.299 3.331 ( -6.249 0.000 0.791) 6.299 3.347 ( 0.624 0.000 -0.738) 0.967 3.347 ( 0.624 0.000 0.738) 0.967 3.552 ( -1.352 0.000 -0.938) 1.646 3.552 ( -1.352 0.000 0.938) 1.646 3.573 ( 2.620 0.000 -3.247) 4.172 3.573 ( 2.620 0.000 3.247) 4.172 3.639 ( -0.165 0.000 -3.044) 3.048 3.639 ( -0.165 0.000 3.044) 3.048 3.797 ( -4.983 0.000 -4.107) 6.457 3.797 ( -4.983 0.000 4.107) 6.457 3.852 ( 0.732 0.000 -7.685) 7.720 3.852 ( 0.732 0.000 7.685) 7.720 4.075 ( 4.872 0.000 -3.274) 5.869 4.075 ( 4.872 0.000 3.274) 5.869 4.149 ( 0.507 0.000 -0.959) 1.085 4.149 ( 0.507 0.000 0.959) 1.085 4.309 ( -0.119 0.000 -2.319) 2.322 4.309 ( -0.119 0.000 2.319) 2.322 4.553 ( -5.195 0.000 -0.481) 5.217 4.553 ( -5.195 0.000 0.481) 5.217 4.955 ( 2.655 0.000 -2.688) 3.778 4.955 ( 2.655 0.000 2.688) 3.778 5.002 ( -2.713 0.000 -3.497) 4.426 5.002 ( -2.713 0.000 3.497) 4.426 5.564 ( -0.852 0.000 -0.185) 0.872 5.564 ( -0.852 0.000 0.185) 0.872 5.745 ( 0.225 0.000 -2.546) 2.555 5.745 ( 0.225 0.000 2.546) 2.555 6.124 ( -1.139 0.000 -1.822) 2.149 6.124 ( -1.139 0.000 1.822) 2.149 9.234 ( 0.470 0.000 -0.609) 0.769 9.234 ( 0.470 0.000 0.609) 0.769 9.681 ( -0.474 0.000 -0.403) 0.622 9.681 ( -0.474 0.000 0.403) 0.622 9.860 ( -0.191 0.000 -0.446) 0.485 9.860 ( -0.191 0.000 0.446) 0.485 10.182 ( 4.255 0.000 -0.167) 4.259 10.182 ( 4.255 0.000 0.167) 4.259 10.471 ( 0.716 0.000 -1.089) 1.304 10.471 ( 0.716 0.000 1.089) 1.304 12.421 ( -4.749 0.000 -6.471) 8.027 12.421 ( -4.749 0.000 6.471) 8.027 12.905 ( 2.708 0.000 -1.860) 3.285 12.905 ( 2.708 0.000 1.860) 3.285 13.024 ( 2.484 0.000 -2.326) 3.403 13.024 ( 2.484 0.000 2.326) 3.403 14.052 ( 3.201 0.000 -13.694) 14.064 14.052 ( 3.201 0.000 13.694) 14.064 14.420 ( -5.258 0.000 -3.035) 6.071 14.420 ( -5.258 0.000 3.035) 6.071 15.720 ( -2.688 0.000 -7.193) 7.679 15.720 ( -2.688 0.000 7.193) 7.679 16.454 ( 2.048 0.000 -1.195) 2.372 16.454 ( 2.048 0.000 1.195) 2.372 ======================= Grid point 76 (28/36) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 1.196 0.000 -2.641) 2.899 0.888 ( 1.196 0.000 2.641) 2.899 1.262 ( 4.978 0.000 -6.439) 8.139 1.262 ( 4.978 0.000 6.439) 8.139 1.466 ( 2.265 0.000 -3.079) 3.822 1.466 ( 2.265 0.000 3.079) 3.822 1.603 ( -1.350 0.000 -3.165) 3.441 1.603 ( -1.350 0.000 3.165) 3.441 1.696 ( -1.232 0.000 -3.330) 3.550 1.696 ( -1.232 0.000 3.330) 3.550 1.885 ( -0.311 0.000 -0.686) 0.753 1.885 ( -0.311 0.000 0.686) 0.753 1.929 ( 2.842 0.000 -2.180) 3.582 1.929 ( 2.842 0.000 2.180) 3.582 2.012 ( 5.319 0.000 -7.188) 8.942 2.012 ( 5.319 0.000 7.188) 8.942 2.046 ( -2.515 0.000 -2.433) 3.499 2.046 ( -2.515 0.000 2.433) 3.499 2.147 ( -0.328 0.000 -2.604) 2.625 2.147 ( -0.328 0.000 2.604) 2.625 2.150 ( -6.576 0.000 -6.649) 9.352 2.150 ( -6.576 0.000 6.649) 9.352 2.328 ( -1.652 0.000 -1.825) 2.462 2.328 ( -1.652 0.000 1.825) 2.462 2.347 ( 5.877 0.000 -5.051) 7.749 2.347 ( 5.877 0.000 5.051) 7.749 2.516 ( 0.457 0.000 -0.780) 0.904 2.516 ( 0.457 0.000 0.780) 0.904 2.519 ( 3.183 0.000 -0.372) 3.205 2.519 ( 3.183 0.000 0.372) 3.205 2.547 ( 3.711 0.000 -3.406) 5.037 2.547 ( 3.711 0.000 3.406) 5.037 2.647 ( -0.659 0.000 -0.833) 1.062 2.647 ( -0.659 0.000 0.833) 1.062 2.679 ( -0.184 0.000 -4.034) 4.039 2.679 ( -0.184 0.000 4.034) 4.039 2.765 ( -0.101 0.000 -0.307) 0.323 2.765 ( -0.101 0.000 0.307) 0.323 2.778 ( -3.687 0.000 -1.825) 4.114 2.778 ( -3.687 0.000 1.825) 4.114 2.945 ( 0.414 0.000 -1.358) 1.420 2.945 ( 0.414 0.000 1.358) 1.420 3.050 ( -0.473 0.000 -0.641) 0.797 3.050 ( -0.473 0.000 0.641) 0.797 3.057 ( 1.229 0.000 -3.378) 3.595 3.057 ( 1.229 0.000 3.378) 3.595 3.154 ( -6.783 0.000 -0.989) 6.855 3.154 ( -6.783 0.000 0.989) 6.855 3.249 ( 0.658 0.000 -2.859) 2.933 3.249 ( 0.658 0.000 2.859) 2.933 3.271 ( 3.332 0.000 -1.004) 3.480 3.271 ( 3.332 0.000 1.004) 3.480 3.301 ( 0.926 0.000 -2.608) 2.768 3.301 ( 0.926 0.000 2.608) 2.768 3.346 ( -0.882 0.000 -0.193) 0.903 3.346 ( -0.882 0.000 0.193) 0.903 3.523 ( -0.710 0.000 -0.405) 0.817 3.523 ( -0.710 0.000 0.405) 0.817 3.619 ( 1.700 0.000 -2.198) 2.779 3.619 ( 1.700 0.000 2.198) 2.779 3.652 ( 0.599 0.000 -1.842) 1.937 3.652 ( 0.599 0.000 1.842) 1.937 3.715 ( -2.984 0.000 -2.475) 3.876 3.715 ( -2.984 0.000 2.475) 3.876 3.855 ( -0.233 0.000 -3.689) 3.696 3.855 ( -0.233 0.000 3.689) 3.696 4.154 ( 0.786 0.000 -1.924) 2.078 4.154 ( 0.786 0.000 1.924) 2.078 4.161 ( 2.187 0.000 -2.593) 3.392 4.161 ( 2.187 0.000 2.593) 3.392 4.334 ( 3.407 0.000 -1.924) 3.913 4.334 ( 3.407 0.000 1.924) 3.913 4.439 ( -6.289 0.000 -0.435) 6.304 4.439 ( -6.289 0.000 0.435) 6.304 4.960 ( -1.264 0.000 -1.237) 1.768 4.960 ( -1.264 0.000 1.237) 1.768 4.995 ( 1.213 0.000 -0.936) 1.532 4.995 ( 1.213 0.000 0.936) 1.532 5.551 ( -0.381 0.000 -0.044) 0.384 5.551 ( -0.381 0.000 0.044) 0.384 5.747 ( 0.042 0.000 -0.911) 0.912 5.747 ( 0.042 0.000 0.911) 0.912 6.107 ( -0.492 0.000 -0.667) 0.829 6.107 ( -0.492 0.000 0.667) 0.829 9.241 ( 0.255 0.000 -0.218) 0.336 9.241 ( 0.255 0.000 0.218) 0.336 9.675 ( -0.158 0.000 -0.135) 0.208 9.675 ( -0.158 0.000 0.135) 0.208 9.857 ( -0.102 0.000 -0.134) 0.169 9.857 ( -0.102 0.000 0.134) 0.169 10.242 ( 1.707 0.000 -0.022) 1.707 10.242 ( 1.707 0.000 0.022) 1.707 10.482 ( 0.366 0.000 -0.486) 0.608 10.482 ( 0.366 0.000 0.486) 0.608 12.348 ( -2.225 0.000 -2.902) 3.657 12.348 ( -2.225 0.000 2.902) 3.657 12.947 ( 1.274 0.000 -0.783) 1.495 12.947 ( 1.274 0.000 0.783) 1.495 13.063 ( 1.206 0.000 -0.866) 1.484 13.063 ( 1.206 0.000 0.866) 1.484 14.095 ( 1.140 0.000 -5.342) 5.462 14.095 ( 1.140 0.000 5.342) 5.462 14.342 ( -2.359 0.000 -1.052) 2.583 14.342 ( -2.359 0.000 1.052) 2.583 15.687 ( -0.789 0.000 -2.657) 2.772 15.687 ( -0.789 0.000 2.657) 2.772 16.484 ( 0.865 0.000 -0.467) 0.983 16.484 ( 0.865 0.000 0.467) 0.983 ======================= Grid point 84 (29/36) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.000 5.561 -13.364) 14.475 0.907 ( 0.000 5.561 13.364) 14.475 0.979 ( 0.000 15.698 -9.308) 18.250 0.979 ( 0.000 15.698 9.308) 18.250 1.263 ( 0.000 -8.133 -0.967) 8.190 1.263 ( 0.000 -8.133 0.967) 8.190 1.464 ( 0.000 -5.891 -4.690) 7.530 1.464 ( 0.000 -5.891 4.690) 7.530 1.673 ( 0.000 5.475 -12.327) 13.488 1.673 ( 0.000 5.475 12.327) 13.488 1.802 ( 0.000 0.716 -1.346) 1.525 1.802 ( 0.000 0.716 1.346) 1.525 1.834 ( 0.000 7.174 -5.056) 8.776 1.834 ( 0.000 7.174 5.056) 8.776 1.932 ( 0.000 6.447 -3.067) 7.139 1.932 ( 0.000 6.447 3.067) 7.139 2.007 ( 0.000 -1.465 -2.430) 2.838 2.007 ( 0.000 -1.465 2.430) 2.838 2.199 ( 0.000 6.508 -1.712) 6.729 2.199 ( 0.000 6.508 1.712) 6.729 2.262 ( 0.000 -4.185 -0.699) 4.243 2.262 ( 0.000 -4.185 0.699) 4.243 2.321 ( 0.000 2.317 -0.260) 2.332 2.321 ( 0.000 2.317 0.260) 2.332 2.346 ( 0.000 -3.091 -0.135) 3.094 2.346 ( 0.000 -3.091 0.135) 3.094 2.433 ( 0.000 -1.766 -2.744) 3.263 2.433 ( 0.000 -1.766 2.744) 3.263 2.504 ( 0.000 -4.375 -0.140) 4.377 2.504 ( 0.000 -4.375 0.140) 4.377 2.552 ( 0.000 0.752 -2.318) 2.437 2.552 ( 0.000 0.752 2.318) 2.437 2.689 ( 0.000 -1.327 -1.079) 1.710 2.689 ( 0.000 -1.327 1.079) 1.710 2.729 ( 0.000 -3.116 -0.127) 3.119 2.729 ( 0.000 -3.116 0.127) 3.119 2.782 ( 0.000 -4.467 -4.703) 6.486 2.782 ( 0.000 -4.467 4.703) 6.486 2.882 ( 0.000 -1.404 -0.764) 1.598 2.882 ( 0.000 -1.404 0.764) 1.598 2.968 ( 0.000 -0.141 -2.317) 2.322 2.968 ( 0.000 -0.141 2.317) 2.322 3.012 ( 0.000 1.358 -3.325) 3.592 3.012 ( 0.000 1.358 3.325) 3.592 3.081 ( 0.000 2.156 -0.539) 2.222 3.081 ( 0.000 2.156 0.539) 2.222 3.099 ( 0.000 4.630 -1.437) 4.848 3.099 ( 0.000 4.630 1.437) 4.848 3.149 ( 0.000 0.528 -3.185) 3.228 3.149 ( 0.000 0.528 3.185) 3.228 3.238 ( 0.000 -1.066 -1.613) 1.934 3.238 ( 0.000 -1.066 1.613) 1.934 3.321 ( 0.000 0.236 -1.218) 1.241 3.321 ( 0.000 0.236 1.218) 1.241 3.418 ( 0.000 2.977 -1.630) 3.394 3.418 ( 0.000 2.977 1.630) 3.394 3.436 ( 0.000 -5.591 -1.626) 5.823 3.436 ( 0.000 -5.591 1.626) 5.823 3.524 ( 0.000 -0.914 -4.049) 4.151 3.524 ( 0.000 -0.914 4.049) 4.151 3.741 ( 0.000 -2.809 -2.477) 3.745 3.741 ( 0.000 -2.809 2.477) 3.745 3.786 ( 0.000 -3.615 -1.043) 3.762 3.786 ( 0.000 -3.615 1.043) 3.762 3.963 ( 0.000 2.671 -1.498) 3.063 3.963 ( 0.000 2.671 1.498) 3.063 4.016 ( 0.000 4.338 -5.210) 6.779 4.016 ( 0.000 4.338 5.210) 6.779 4.098 ( 0.000 0.784 -2.125) 2.265 4.098 ( 0.000 0.784 2.125) 2.265 4.282 ( 0.000 -2.877 -1.313) 3.163 4.282 ( 0.000 -2.877 1.313) 3.163 4.565 ( 0.000 -8.155 -1.514) 8.294 4.565 ( 0.000 -8.155 1.514) 8.294 4.752 ( 0.000 -5.147 -0.390) 5.161 4.752 ( 0.000 -5.147 0.390) 5.161 5.238 ( 0.000 8.302 -2.836) 8.773 5.238 ( 0.000 8.302 2.836) 8.773 5.585 ( 0.000 -0.345 -0.874) 0.940 5.585 ( 0.000 -0.345 0.874) 0.940 5.788 ( 0.000 4.329 -3.625) 5.646 5.788 ( 0.000 4.329 3.625) 5.646 6.090 ( 0.000 -4.938 -2.575) 5.569 6.090 ( 0.000 -4.938 2.575) 5.569 9.376 ( 0.000 13.154 -1.260) 13.215 9.376 ( 0.000 13.154 1.260) 13.215 9.748 ( 0.000 4.527 -0.465) 4.551 9.748 ( 0.000 4.527 0.465) 4.551 9.977 ( 0.000 -3.390 -0.822) 3.489 9.977 ( 0.000 -3.390 0.822) 3.489 10.233 ( 0.000 -16.443 -1.198) 16.487 10.233 ( 0.000 -16.443 1.198) 16.487 10.484 ( 0.000 42.246 -9.463) 43.293 10.484 ( 0.000 42.246 9.463) 43.293 12.339 ( 0.000 -19.604 -4.183) 20.046 12.339 ( 0.000 -19.604 4.183) 20.046 12.865 ( 0.000 3.150 -3.525) 4.727 12.865 ( 0.000 3.150 3.525) 4.727 13.123 ( 0.000 7.911 -4.773) 9.239 13.123 ( 0.000 7.911 4.773) 9.239 13.646 ( 0.000 -12.968 -3.355) 13.395 13.646 ( 0.000 -12.968 3.355) 13.395 14.640 ( 0.000 -1.227 -2.451) 2.741 14.640 ( 0.000 -1.227 2.451) 2.741 15.903 ( 0.000 8.243 -7.622) 11.226 15.903 ( 0.000 8.243 7.622) 11.226 16.325 ( 0.000 -6.340 -1.611) 6.542 16.325 ( 0.000 -6.340 1.611) 6.542 ======================= Grid point 86 (30/36) ======================= q-point: ( 0.14 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 5.823 7.167 -12.758) 15.750 0.983 ( 5.823 7.167 12.758) 15.750 1.020 ( 4.721 13.016 -10.081) 17.127 1.020 ( 4.721 13.016 10.081) 17.127 1.310 ( 4.637 -5.697 -0.548) 7.366 1.310 ( 4.637 -5.697 0.548) 7.366 1.489 ( 2.522 -5.852 -3.530) 7.285 1.489 ( 2.522 -5.852 3.530) 7.285 1.667 ( -0.591 2.094 -6.768) 7.109 1.667 ( -0.591 2.094 6.768) 7.109 1.827 ( 2.282 1.884 -0.958) 3.110 1.827 ( 2.282 1.884 0.958) 3.110 1.867 ( 2.285 4.233 -5.757) 7.502 1.867 ( 2.285 4.233 5.757) 7.502 1.948 ( 1.646 5.941 -3.064) 6.884 1.948 ( 1.646 5.941 3.064) 6.884 2.014 ( 1.690 0.595 -4.023) 4.404 2.014 ( 1.690 0.595 4.023) 4.404 2.194 ( -0.712 4.896 -2.404) 5.501 2.194 ( -0.712 4.896 2.404) 5.501 2.262 ( -0.079 -1.833 -0.766) 1.988 2.262 ( -0.079 -1.833 0.766) 1.988 2.312 ( -0.480 1.125 -0.587) 1.357 2.312 ( -0.480 1.125 0.587) 1.357 2.351 ( 0.078 -1.370 -3.587) 3.840 2.351 ( 0.078 -1.370 3.587) 3.840 2.440 ( 0.635 -0.526 -2.893) 3.009 2.440 ( 0.635 -0.526 2.893) 3.009 2.500 ( -0.556 -3.293 -1.155) 3.533 2.500 ( -0.556 -3.293 1.155) 3.533 2.566 ( 0.679 1.198 -1.878) 2.329 2.566 ( 0.679 1.198 1.878) 2.329 2.669 ( -2.551 -1.677 -0.891) 3.180 2.669 ( -2.551 -1.677 0.891) 3.180 2.716 ( -0.961 -1.943 -1.246) 2.500 2.716 ( -0.961 -1.943 1.246) 2.500 2.766 ( -1.592 -5.045 -5.696) 7.774 2.766 ( -1.592 -5.045 5.696) 7.774 2.845 ( -1.815 -4.537 -2.432) 5.458 2.845 ( -1.815 -4.537 2.432) 5.458 2.958 ( -1.041 2.745 -0.282) 2.949 2.958 ( -1.041 2.745 0.282) 2.949 3.011 ( -1.962 2.686 -3.699) 4.975 3.011 ( -1.962 2.686 3.699) 4.975 3.036 ( -1.722 -2.345 -1.906) 3.479 3.036 ( -1.722 -2.345 1.906) 3.479 3.105 ( 1.290 1.642 -3.310) 3.914 3.105 ( 1.290 1.642 3.310) 3.914 3.161 ( 1.591 3.046 -2.532) 4.269 3.161 ( 1.591 3.046 2.532) 4.269 3.249 ( 0.216 -2.827 -1.496) 3.206 3.249 ( 0.216 -2.827 1.496) 3.206 3.352 ( 2.515 0.244 -1.531) 2.954 3.352 ( 2.515 0.244 1.531) 2.954 3.418 ( -0.263 -0.577 -2.478) 2.558 3.418 ( -0.263 -0.577 2.478) 2.558 3.480 ( 2.879 -0.618 -0.691) 3.025 3.480 ( 2.879 -0.618 0.691) 3.025 3.541 ( 2.182 -0.817 -2.421) 3.359 3.541 ( 2.182 -0.817 2.421) 3.359 3.702 ( -4.584 -0.763 -0.819) 4.718 3.702 ( -4.584 -0.763 0.819) 4.718 3.768 ( 0.037 -2.760 -2.543) 3.754 3.768 ( 0.037 -2.760 2.543) 3.754 3.956 ( -1.021 2.943 -4.080) 5.133 3.956 ( -1.021 2.943 4.080) 5.133 4.036 ( 1.998 3.383 -3.908) 5.541 4.036 ( 1.998 3.383 3.908) 5.541 4.119 ( 1.661 -0.108 -1.971) 2.580 4.119 ( 1.661 -0.108 1.971) 2.580 4.278 ( -0.547 -2.995 -1.294) 3.308 4.278 ( -0.547 -2.995 1.294) 3.308 4.565 ( -0.373 -6.566 -0.531) 6.598 4.565 ( -0.373 -6.566 0.531) 6.598 4.731 ( -1.919 -6.490 -0.668) 6.801 4.731 ( -1.919 -6.490 0.668) 6.801 5.237 ( 0.017 8.864 -2.278) 9.152 5.237 ( 0.017 8.864 2.278) 9.152 5.576 ( -0.815 -0.622 -0.841) 1.326 5.576 ( -0.815 -0.622 0.841) 1.326 5.788 ( -0.060 4.207 -3.347) 5.376 5.788 ( -0.060 4.207 3.347) 5.376 6.079 ( -1.093 -5.136 -2.450) 5.795 6.079 ( -1.093 -5.136 2.450) 5.795 9.379 ( 0.384 13.371 -1.188) 13.429 9.379 ( 0.384 13.371 1.188) 13.429 9.745 ( -0.294 4.684 -0.437) 4.713 9.745 ( -0.294 4.684 0.437) 4.713 9.979 ( 0.053 -2.775 -0.523) 2.825 9.979 ( 0.053 -2.775 0.523) 2.825 10.240 ( 0.705 -16.683 -1.263) 16.746 10.240 ( 0.705 -16.683 1.263) 16.746 10.483 ( 0.231 40.222 -7.341) 40.887 10.483 ( 0.231 40.222 7.341) 40.887 12.287 ( -4.750 -21.166 -5.628) 22.411 12.287 ( -4.750 -21.166 5.628) 22.411 12.889 ( 2.174 4.013 -3.880) 5.990 12.889 ( 2.174 4.013 3.880) 5.990 13.159 ( 3.650 8.874 -3.760) 10.306 13.159 ( 3.650 8.874 3.760) 10.306 13.684 ( 2.911 -12.526 -7.117) 14.698 13.684 ( 2.911 -12.526 7.117) 14.698 14.573 ( -6.040 -3.427 -4.023) 8.025 14.573 ( -6.040 -3.427 4.023) 8.025 15.882 ( -1.842 9.619 -6.728) 11.882 15.882 ( -1.842 9.619 6.728) 11.882 16.341 ( 1.459 -6.724 -1.616) 7.067 16.341 ( 1.459 -6.724 1.616) 7.067 ======================= Grid point 88 (31/36) ======================= q-point: ( 0.29 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 3.822 14.362 -5.302) 15.780 1.070 ( 3.822 14.362 5.302) 15.780 1.156 ( 7.423 4.155 -9.960) 13.098 1.156 ( 7.423 4.155 9.960) 13.098 1.420 ( 5.933 0.794 -1.363) 6.139 1.420 ( 5.933 0.794 1.363) 6.139 1.552 ( 3.495 -4.422 -1.903) 5.949 1.552 ( 3.495 -4.422 1.903) 5.949 1.656 ( -0.264 -2.224 -1.387) 2.634 1.656 ( -0.264 -2.224 1.387) 2.634 1.859 ( -0.796 0.388 -2.320) 2.484 1.859 ( -0.796 0.388 2.320) 2.484 1.893 ( 2.410 0.041 -1.014) 2.615 1.893 ( 2.410 0.041 1.014) 2.615 1.984 ( 1.525 2.114 -1.741) 3.135 1.984 ( 1.525 2.114 1.741) 3.135 2.083 ( 2.801 0.787 -6.893) 7.482 2.083 ( 2.801 0.787 6.893) 7.482 2.188 ( 1.492 6.534 -1.944) 6.978 2.188 ( 1.492 6.534 1.944) 6.978 2.261 ( 0.265 2.252 -3.077) 3.822 2.261 ( 0.265 2.252 3.077) 3.822 2.306 ( -3.557 2.256 -7.273) 8.405 2.306 ( -3.557 2.256 7.273) 8.405 2.337 ( 1.970 -2.770 -1.505) 3.718 2.337 ( 1.970 -2.770 1.505) 3.718 2.447 ( -0.726 1.823 -3.521) 4.031 2.447 ( -0.726 1.823 3.521) 4.031 2.482 ( -1.305 -3.509 -2.124) 4.305 2.482 ( -1.305 -3.509 2.124) 4.305 2.552 ( -2.282 1.294 -2.859) 3.880 2.552 ( -2.282 1.294 2.859) 3.880 2.617 ( -0.586 -1.669 -1.869) 2.573 2.617 ( -0.586 -1.669 1.869) 2.573 2.704 ( -0.658 -0.741 -1.565) 1.852 2.704 ( -0.658 -0.741 1.565) 1.852 2.718 ( -1.697 -4.120 -4.624) 6.421 2.718 ( -1.697 -4.120 4.624) 6.421 2.873 ( 2.971 -5.669 -2.430) 6.846 2.873 ( 2.971 -5.669 2.430) 6.846 2.911 ( -2.331 1.999 -1.349) 3.354 2.911 ( -2.331 1.999 1.349) 3.354 2.966 ( -1.469 -1.093 -3.013) 3.526 2.966 ( -1.469 -1.093 3.013) 3.526 3.056 ( 2.205 -1.609 -0.676) 2.812 3.056 ( 2.205 -1.609 0.676) 2.812 3.152 ( 2.897 -0.580 -1.940) 3.535 3.152 ( 2.897 -0.580 1.940) 3.535 3.178 ( -0.774 0.773 -1.370) 1.753 3.178 ( -0.774 0.773 1.370) 1.753 3.251 ( 0.435 -1.785 -1.977) 2.699 3.251 ( 0.435 -1.785 1.977) 2.699 3.376 ( -0.399 0.299 -1.090) 1.199 3.376 ( -0.399 0.299 1.090) 1.199 3.410 ( -0.327 1.969 -0.565) 2.074 3.410 ( -0.327 1.969 0.565) 2.074 3.496 ( -1.517 -0.133 -1.137) 1.900 3.496 ( -1.517 -0.133 1.137) 1.900 3.593 ( 2.379 -1.007 -1.621) 3.050 3.593 ( 2.379 -1.007 1.621) 3.050 3.634 ( -1.348 1.368 -0.724) 2.053 3.634 ( -1.348 1.368 0.724) 2.053 3.774 ( 0.577 -1.521 -1.499) 2.212 3.774 ( 0.577 -1.521 1.499) 2.212 3.925 ( -1.993 4.516 -5.691) 7.533 3.925 ( -1.993 4.516 5.691) 7.533 4.091 ( 3.352 1.062 -3.612) 5.041 4.091 ( 3.352 1.062 3.612) 5.041 4.146 ( 1.199 0.215 -0.773) 1.443 4.146 ( 1.199 0.215 0.773) 1.443 4.266 ( -0.189 -3.411 -2.282) 4.109 4.266 ( -0.189 -3.411 2.282) 4.109 4.530 ( -3.607 -2.672 -1.043) 4.608 4.530 ( -3.607 -2.672 1.043) 4.608 4.694 ( -1.688 -10.393 -0.615) 10.547 4.694 ( -1.688 -10.393 0.615) 10.547 5.244 ( 0.718 10.097 -1.187) 10.192 5.244 ( 0.718 10.097 1.187) 10.192 5.559 ( -0.891 -1.077 -0.625) 1.531 5.559 ( -0.891 -1.077 0.625) 1.531 5.784 ( -0.275 3.814 -2.467) 4.551 5.784 ( -0.275 3.814 2.467) 4.551 6.054 ( -1.309 -5.558 -1.870) 6.009 6.054 ( -1.309 -5.558 1.870) 6.009 9.390 ( 0.639 13.793 -0.873) 13.836 9.390 ( 0.639 13.793 0.873) 13.836 9.739 ( -0.321 5.013 -0.320) 5.034 9.739 ( -0.321 5.013 0.320) 5.034 9.973 ( -0.694 -1.171 -0.349) 1.406 9.973 ( -0.694 -1.171 0.349) 1.406 10.255 ( 0.703 -17.182 -1.063) 17.229 10.255 ( 0.703 -17.182 1.063) 17.229 10.501 ( 1.495 35.337 -3.769) 35.569 10.501 ( 1.495 35.337 3.769) 35.569 12.186 ( -5.034 -22.610 -5.999) 23.928 12.186 ( -5.034 -22.610 5.999) 23.928 12.932 ( 1.915 5.083 -3.304) 6.358 12.932 ( 1.915 5.083 3.304) 6.358 13.259 ( 6.434 11.693 -2.726) 13.622 13.259 ( 6.434 11.693 2.726) 13.622 13.708 ( -1.265 -13.482 -8.893) 16.200 13.708 ( -1.265 -13.482 8.893) 16.200 14.460 ( -4.486 -6.957 -5.262) 9.808 14.460 ( -4.486 -6.957 5.262) 9.808 15.847 ( -1.498 11.779 -4.437) 12.676 15.847 ( -1.498 11.779 4.437) 12.676 16.373 ( 1.636 -7.505 -1.271) 7.786 16.373 ( 1.636 -7.505 1.271) 7.786 ======================= Grid point 90 (32/36) ======================= q-point: ( 0.43 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 1.628 16.365 -1.174) 16.488 1.126 ( 1.628 16.365 1.174) 16.488 1.267 ( 3.408 1.063 -5.625) 6.662 1.267 ( 3.408 1.063 5.625) 6.662 1.501 ( 1.717 3.270 -1.326) 3.925 1.501 ( 1.717 3.270 1.326) 3.925 1.612 ( 3.045 0.367 -2.649) 4.052 1.612 ( 3.045 0.367 2.649) 4.052 1.663 ( 0.064 -2.470 -2.240) 3.335 1.663 ( 0.064 -2.470 2.240) 3.335 1.828 ( -0.994 0.526 -1.591) 1.948 1.828 ( -0.994 0.526 1.591) 1.948 1.923 ( -1.088 -6.103 -2.362) 6.634 1.923 ( -1.088 -6.103 2.362) 6.634 2.026 ( 4.889 0.827 -3.808) 6.252 2.026 ( 4.889 0.827 3.808) 6.252 2.124 ( 2.334 1.748 -3.669) 4.686 2.124 ( 2.334 1.748 3.669) 4.686 2.154 ( -5.111 6.677 -4.177) 9.389 2.154 ( -5.111 6.677 4.177) 9.389 2.209 ( -4.306 3.721 -2.177) 6.093 2.209 ( -4.306 3.721 2.177) 6.093 2.311 ( 2.719 -3.295 -1.854) 4.657 2.311 ( 2.719 -3.295 1.854) 4.657 2.379 ( -1.343 2.186 -0.851) 2.703 2.379 ( -1.343 2.186 0.851) 2.703 2.434 ( 2.031 -3.542 -1.100) 4.228 2.434 ( 2.031 -3.542 1.100) 4.228 2.460 ( -0.827 -3.589 -1.515) 3.983 2.460 ( -0.827 -3.589 1.515) 3.983 2.517 ( -0.394 -1.356 -1.549) 2.097 2.517 ( -0.394 -1.356 1.549) 2.097 2.632 ( 0.805 -2.535 -1.924) 3.283 2.632 ( 0.805 -2.535 1.924) 3.283 2.675 ( -1.698 -2.462 -3.435) 4.555 2.675 ( -1.698 -2.462 3.435) 4.555 2.768 ( 5.538 2.274 -1.829) 6.260 2.768 ( 5.538 2.274 1.829) 6.260 2.852 ( -2.047 1.990 -2.448) 3.761 2.852 ( -2.047 1.990 2.448) 3.761 2.942 ( 1.469 -1.743 -0.906) 2.453 2.942 ( 1.469 -1.743 0.906) 2.453 2.950 ( -0.100 -2.139 -2.195) 3.066 2.950 ( -0.100 -2.139 2.195) 3.066 3.086 ( -1.430 -1.726 -1.121) 2.506 3.086 ( -1.430 -1.726 1.121) 2.506 3.125 ( -1.438 0.258 -1.651) 2.205 3.125 ( -1.438 0.258 1.651) 2.205 3.184 ( -0.175 -1.542 -1.560) 2.201 3.184 ( -0.175 -1.542 1.560) 2.201 3.264 ( 0.732 -2.933 -1.151) 3.235 3.264 ( 0.732 -2.933 1.151) 3.235 3.369 ( 0.370 3.778 -0.801) 3.880 3.369 ( 0.370 3.778 0.801) 3.880 3.412 ( 0.225 2.026 -0.102) 2.041 3.412 ( 0.225 2.026 0.102) 2.041 3.462 ( -1.134 -0.441 -0.469) 1.304 3.462 ( -1.134 -0.441 0.469) 1.304 3.613 ( -0.349 -3.521 -0.278) 3.550 3.613 ( -0.349 -3.521 0.278) 3.550 3.626 ( 0.063 2.558 -1.053) 2.767 3.626 ( 0.063 2.558 1.053) 2.767 3.806 ( 2.818 0.306 -3.063) 4.174 3.806 ( 2.818 0.306 3.063) 4.174 3.877 ( -2.996 5.935 -5.162) 8.417 3.877 ( -2.996 5.935 5.162) 8.417 4.139 ( 1.156 -2.145 -2.397) 3.418 4.139 ( 1.156 -2.145 2.397) 3.418 4.167 ( 0.551 1.246 -0.488) 1.447 4.167 ( 0.551 1.246 0.488) 1.447 4.300 ( 3.869 -3.070 -1.107) 5.062 4.300 ( 3.869 -3.070 1.107) 5.062 4.435 ( -5.409 -0.035 -1.140) 5.528 4.435 ( -5.409 -0.035 1.140) 5.528 4.668 ( -0.805 -12.795 -0.104) 12.821 4.668 ( -0.805 -12.795 0.104) 12.821 5.260 ( 0.662 11.164 -0.361) 11.189 5.260 ( 0.662 11.164 0.361) 11.189 5.545 ( -0.440 -1.447 -0.235) 1.531 5.545 ( -0.440 -1.447 0.235) 1.531 5.779 ( -0.195 3.391 -0.928) 3.521 5.779 ( -0.195 3.391 0.928) 3.521 6.035 ( -0.559 -5.872 -0.711) 5.941 6.035 ( -0.559 -5.872 0.711) 5.941 9.400 ( 0.309 14.102 -0.318) 14.109 9.400 ( 0.309 14.102 0.318) 14.109 9.734 ( -0.106 5.266 -0.115) 5.268 9.734 ( -0.106 5.266 0.115) 5.268 9.960 ( -0.440 -0.235 -0.159) 0.523 9.960 ( -0.440 -0.235 0.159) 0.523 10.265 ( 0.242 -17.434 -0.415) 17.440 10.265 ( 0.242 -17.434 0.415) 17.440 10.527 ( 0.885 31.605 -1.103) 31.637 10.527 ( 0.885 31.605 1.103) 31.637 12.114 ( -2.051 -22.592 -2.464) 22.818 12.114 ( -2.051 -22.592 2.464) 22.818 12.957 ( 0.645 5.103 -1.220) 5.287 12.957 ( 0.645 5.103 1.220) 5.287 13.382 ( 5.066 20.349 -2.337) 21.100 13.382 ( 5.066 20.349 2.337) 21.100 13.645 ( -3.769 -21.685 -5.202) 22.616 13.645 ( -3.769 -21.685 5.202) 22.616 14.411 ( -0.921 -8.116 -2.594) 8.570 14.411 ( -0.921 -8.116 2.594) 8.570 15.828 ( -0.482 12.902 -1.531) 13.002 15.828 ( -0.482 12.902 1.531) 13.002 16.397 ( 0.690 -8.081 -0.478) 8.124 16.397 ( 0.690 -8.081 0.478) 8.124 ======================= Grid point 98 (33/36) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 -0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 -0.000 0.000) 0.000 1.308 ( 0.000 -0.000 0.000) 0.000 1.308 ( 0.000 0.000 -0.000) 0.000 1.806 ( 0.000 -0.000 0.000) 0.000 1.806 ( 0.000 -0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 -0.000) 0.000 1.980 ( 0.000 -0.000 -0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 -0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 -0.000 -0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 -0.000 -0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.429 ( 0.000 -0.000 0.000) 0.000 2.429 ( 0.000 -0.000 0.000) 0.000 2.437 ( 0.000 0.000 -0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 -0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 -0.000 0.000) 0.000 2.760 ( 0.000 -0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 -0.000 0.000) 0.000 2.776 ( 0.000 -0.000 0.000) 0.000 2.978 ( 0.000 -0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 -0.000 -0.000) 0.000 3.187 ( 0.000 -0.000 0.000) 0.000 3.215 ( 0.000 0.000 -0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 -0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 -0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 -0.000) 0.000 3.475 ( 0.000 0.000 -0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 -0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.449 ( 0.000 0.000 0.000) 0.000 4.449 ( 0.000 -0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 9.661 ( 0.000 -0.000 0.000) 0.000 9.661 ( 0.000 0.000 0.000) 0.000 9.855 ( 0.000 0.000 0.000) 0.000 9.855 ( 0.000 0.000 0.000) 0.000 9.884 ( 0.000 -0.000 0.000) 0.000 9.884 ( 0.000 0.000 0.000) 0.000 9.892 ( 0.000 -0.000 0.000) 0.000 9.892 ( 0.000 0.000 0.000) 0.000 11.220 ( 0.000 0.000 0.000) 0.000 11.220 ( 0.000 0.000 0.000) 0.000 11.882 ( 0.000 0.000 0.000) 0.000 11.882 ( 0.000 0.000 0.000) 0.000 12.932 ( 0.000 0.000 0.000) 0.000 12.932 ( 0.000 0.000 0.000) 0.000 13.112 ( 0.000 -0.000 0.000) 0.000 13.112 ( 0.000 0.000 0.000) 0.000 13.623 ( 0.000 0.000 0.000) 0.000 13.623 ( 0.000 0.000 0.000) 0.000 14.564 ( 0.000 0.000 0.000) 0.000 14.564 ( 0.000 0.000 0.000) 0.000 16.128 ( 0.000 -0.000 0.000) 0.000 16.128 ( 0.000 -0.000 -0.000) 0.000 16.138 ( 0.000 0.000 0.000) 0.000 16.138 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 102 (34/36) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 5.118 -0.000 -0.000) 5.118 1.105 ( 5.118 0.000 -0.000) 5.118 1.135 ( 4.723 -0.000 0.000) 4.723 1.135 ( 4.723 0.000 0.000) 4.723 1.293 ( 5.415 -0.000 0.000) 5.415 1.293 ( 5.415 0.000 0.000) 5.415 1.356 ( 5.197 -0.000 0.000) 5.197 1.356 ( 5.197 0.000 0.000) 5.197 1.788 ( -1.751 -0.000 -0.000) 1.751 1.788 ( -1.751 0.000 -0.000) 1.751 1.820 ( -2.002 -0.000 0.000) 2.002 1.820 ( -2.002 0.000 0.000) 2.002 1.923 ( 0.367 -0.000 0.000) 0.367 1.923 ( 0.367 0.000 0.000) 0.367 1.968 ( -2.374 -0.000 0.000) 2.374 1.968 ( -2.374 0.000 0.000) 2.374 2.056 ( 5.342 -0.000 -0.000) 5.342 2.056 ( 5.342 0.000 -0.000) 5.342 2.219 ( 0.021 0.000 0.000) 0.021 2.219 ( 0.021 0.000 0.000) 0.021 2.261 ( 2.138 -0.000 0.000) 2.138 2.261 ( 2.138 0.000 0.000) 2.138 2.303 ( 1.957 -0.000 -0.000) 1.957 2.303 ( 1.957 0.000 -0.000) 1.957 2.378 ( -0.819 -0.000 0.000) 0.819 2.378 ( -0.819 0.000 0.000) 0.819 2.428 ( -0.109 -0.000 -0.000) 0.109 2.428 ( -0.109 0.000 -0.000) 0.109 2.471 ( 3.399 -0.000 0.000) 3.399 2.471 ( 3.399 0.000 0.000) 3.399 2.562 ( 1.172 -0.000 -0.000) 1.172 2.562 ( 1.172 0.000 -0.000) 1.172 2.666 ( -1.705 -0.000 -0.000) 1.705 2.666 ( -1.705 0.000 -0.000) 1.705 2.670 ( -2.481 -0.000 0.000) 2.481 2.670 ( -2.481 0.000 0.000) 2.481 2.709 ( -2.646 -0.000 -0.000) 2.646 2.709 ( -2.646 0.000 -0.000) 2.646 2.753 ( -2.708 -0.000 0.000) 2.708 2.753 ( -2.708 0.000 0.000) 2.708 2.982 ( 0.364 -0.000 0.000) 0.364 2.982 ( 0.364 0.000 0.000) 0.364 3.006 ( -2.409 -0.000 -0.000) 2.409 3.006 ( -2.409 0.000 0.000) 2.409 3.087 ( -4.632 -0.000 -0.000) 4.632 3.087 ( -4.632 0.000 0.000) 4.632 3.117 ( 0.121 -0.000 0.000) 0.121 3.117 ( 0.121 0.000 0.000) 0.121 3.196 ( -0.933 0.000 0.000) 0.933 3.196 ( -0.933 0.000 0.000) 0.933 3.273 ( -1.359 -0.000 0.000) 1.359 3.273 ( -1.359 0.000 0.000) 1.359 3.286 ( 2.758 -0.000 0.000) 2.758 3.286 ( 2.758 0.000 0.000) 2.758 3.380 ( 3.799 -0.000 0.000) 3.799 3.380 ( 3.799 0.000 0.000) 3.799 3.516 ( 1.403 -0.000 0.000) 1.403 3.516 ( 1.403 0.000 0.000) 1.403 3.521 ( 3.570 -0.000 -0.000) 3.570 3.521 ( 3.570 0.000 -0.000) 3.570 3.692 ( -1.035 -0.000 0.000) 1.035 3.692 ( -1.035 0.000 0.000) 1.035 3.737 ( -0.576 -0.000 0.000) 0.576 3.737 ( -0.576 0.000 0.000) 0.576 3.994 ( -0.411 0.000 0.000) 0.411 3.994 ( -0.411 -0.000 0.000) 0.411 4.060 ( 1.186 0.000 0.000) 1.186 4.060 ( 1.186 0.000 0.000) 1.186 4.146 ( 1.056 -0.000 -0.000) 1.056 4.146 ( 1.056 0.000 -0.000) 1.056 4.230 ( -0.896 -0.000 0.000) 0.896 4.230 ( -0.896 0.000 0.000) 0.896 4.460 ( 0.762 -0.000 0.000) 0.762 4.460 ( 0.762 0.000 0.000) 0.762 4.673 ( -2.854 -0.000 0.000) 2.854 4.673 ( -2.854 0.000 0.000) 2.854 5.344 ( 0.888 0.000 0.000) 0.888 5.344 ( 0.888 0.000 0.000) 0.888 5.562 ( -1.447 0.000 0.000) 1.447 5.562 ( -1.447 0.000 0.000) 1.447 5.868 ( 0.124 -0.000 -0.000) 0.124 5.868 ( 0.124 0.000 -0.000) 0.124 5.989 ( -1.678 -0.000 0.000) 1.678 5.989 ( -1.678 0.000 0.000) 1.678 9.678 ( 1.644 -0.000 0.000) 1.644 9.678 ( 1.644 0.000 -0.000) 1.644 9.830 ( -1.484 -0.000 0.000) 1.484 9.830 ( -1.484 0.000 0.000) 1.484 9.895 ( 0.136 -0.000 0.000) 0.136 9.895 ( 0.136 0.000 0.000) 0.136 9.907 ( 1.122 -0.000 0.000) 1.122 9.907 ( 1.122 0.000 0.000) 1.122 11.235 ( 1.516 -0.000 0.000) 1.516 11.235 ( 1.516 0.000 0.000) 1.516 11.781 ( -9.065 0.000 0.000) 9.065 11.781 ( -9.065 0.000 0.000) 9.065 12.984 ( 4.842 -0.000 0.000) 4.842 12.984 ( 4.842 0.000 0.000) 4.842 13.138 ( 1.902 -0.000 -0.000) 1.902 13.138 ( 1.902 0.000 -0.000) 1.902 13.687 ( 5.994 0.000 0.000) 5.994 13.687 ( 5.994 0.000 0.000) 5.994 14.455 ( -10.190 0.000 -0.000) 10.190 14.455 ( -10.190 0.000 0.000) 10.190 16.132 ( 0.396 -0.000 0.000) 0.396 16.132 ( 0.396 0.000 0.000) 0.396 16.139 ( 0.124 -0.000 -0.000) 0.124 16.139 ( 0.124 0.000 -0.000) 0.124 ======================= Grid point 106 (35/36) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 5.231 -0.000 -0.000) 5.231 1.209 ( 5.231 0.000 -0.000) 5.231 1.234 ( 4.925 -0.000 0.000) 4.925 1.234 ( 4.925 0.000 0.000) 4.925 1.435 ( 8.535 -0.000 -0.000) 8.535 1.435 ( 8.535 0.000 -0.000) 8.535 1.503 ( 9.015 -0.000 0.000) 9.015 1.503 ( 9.015 0.000 0.000) 9.015 1.746 ( -2.459 -0.000 0.000) 2.459 1.746 ( -2.459 0.000 0.000) 2.459 1.778 ( -1.585 -0.000 -0.000) 1.585 1.778 ( -1.585 0.000 -0.000) 1.585 1.898 ( -4.564 -0.000 0.000) 4.564 1.898 ( -4.564 0.000 -0.000) 4.564 1.951 ( 2.060 -0.000 0.000) 2.060 1.951 ( 2.060 0.000 0.000) 2.060 2.140 ( 2.605 -0.000 -0.000) 2.605 2.140 ( 2.605 0.000 -0.000) 2.605 2.229 ( 0.944 -0.000 0.000) 0.944 2.229 ( 0.944 0.000 0.000) 0.944 2.315 ( 3.451 -0.000 0.000) 3.451 2.315 ( 3.451 0.000 0.000) 3.451 2.331 ( -3.842 -0.000 -0.000) 3.842 2.331 ( -3.842 0.000 -0.000) 3.842 2.348 ( 2.178 -0.000 0.000) 2.178 2.348 ( 2.178 0.000 0.000) 2.178 2.403 ( -3.134 -0.000 -0.000) 3.134 2.403 ( -3.134 0.000 -0.000) 3.134 2.509 ( -1.695 -0.000 0.000) 1.695 2.509 ( -1.695 0.000 0.000) 1.695 2.560 ( -2.742 0.000 -0.000) 2.742 2.560 ( -2.742 0.000 -0.000) 2.742 2.613 ( -3.628 0.000 0.000) 3.628 2.613 ( -3.628 0.000 0.000) 3.628 2.619 ( -0.258 -0.000 -0.000) 0.258 2.619 ( -0.258 -0.000 0.000) 0.258 2.728 ( 3.893 -0.000 -0.000) 3.893 2.728 ( 3.893 0.000 -0.000) 3.893 2.740 ( 4.386 -0.000 0.000) 4.386 2.740 ( 4.386 0.000 0.000) 4.386 2.947 ( -3.462 -0.000 0.000) 3.462 2.947 ( -3.462 0.000 0.000) 3.462 2.955 ( -2.222 -0.000 -0.000) 2.222 2.955 ( -2.222 0.000 -0.000) 2.222 3.050 ( 0.675 0.000 0.000) 0.675 3.050 ( 0.675 0.000 0.000) 0.675 3.143 ( 1.962 -0.000 0.000) 1.962 3.143 ( 1.962 0.000 0.000) 1.962 3.176 ( -1.377 -0.000 0.000) 1.377 3.176 ( -1.377 0.000 0.000) 1.377 3.246 ( -1.636 -0.000 0.000) 1.636 3.246 ( -1.636 0.000 -0.000) 1.636 3.344 ( 3.309 -0.000 0.000) 3.309 3.344 ( 3.309 0.000 0.000) 3.309 3.438 ( 1.242 -0.000 0.000) 1.242 3.438 ( 1.242 0.000 0.000) 1.242 3.530 ( 0.237 -0.000 0.000) 0.237 3.530 ( 0.237 0.000 0.000) 0.237 3.553 ( -0.910 -0.000 -0.000) 0.910 3.553 ( -0.910 0.000 -0.000) 0.910 3.698 ( 1.774 -0.000 -0.000) 1.774 3.698 ( 1.774 0.000 -0.000) 1.774 3.725 ( -0.415 -0.000 0.000) 0.415 3.725 ( -0.415 0.000 0.000) 0.415 3.989 ( 0.188 -0.000 0.000) 0.188 3.989 ( 0.188 0.000 0.000) 0.188 4.090 ( 1.366 -0.000 0.000) 1.366 4.090 ( 1.366 0.000 0.000) 1.366 4.179 ( 2.260 -0.000 -0.000) 2.260 4.179 ( 2.260 0.000 -0.000) 2.260 4.203 ( -1.239 -0.000 0.000) 1.239 4.203 ( -1.239 0.000 0.000) 1.239 4.462 ( -0.697 -0.000 -0.000) 0.697 4.462 ( -0.697 0.000 -0.000) 0.697 4.598 ( -4.731 -0.000 0.000) 4.731 4.598 ( -4.731 0.000 0.000) 4.731 5.373 ( 2.217 0.000 0.000) 2.217 5.373 ( 2.217 0.000 0.000) 2.217 5.528 ( -1.959 -0.000 0.000) 1.959 5.528 ( -1.959 0.000 0.000) 1.959 5.872 ( 0.254 -0.000 -0.000) 0.254 5.872 ( 0.254 0.000 -0.000) 0.254 5.948 ( -2.413 -0.000 0.000) 2.413 5.948 ( -2.413 0.000 0.000) 2.413 9.720 ( 2.549 -0.000 -0.000) 2.549 9.720 ( 2.549 0.000 -0.000) 2.549 9.810 ( -0.630 -0.000 0.000) 0.630 9.810 ( -0.630 0.000 0.000) 0.630 9.893 ( -0.300 -0.000 0.000) 0.300 9.893 ( -0.300 0.000 0.000) 0.300 9.913 ( -0.481 -0.000 -0.000) 0.481 9.913 ( -0.481 0.000 -0.000) 0.481 11.277 ( 2.787 -0.000 0.000) 2.787 11.277 ( 2.787 0.000 0.000) 2.787 11.594 ( -9.239 -0.000 -0.000) 9.239 11.594 ( -9.239 0.000 0.000) 9.239 13.090 ( 5.251 -0.000 0.000) 5.251 13.090 ( 5.251 0.000 0.000) 5.251 13.167 ( 1.000 -0.000 -0.000) 1.000 13.167 ( 1.000 0.000 -0.000) 1.000 13.820 ( 6.948 -0.000 0.000) 6.948 13.820 ( 6.948 0.000 0.000) 6.948 14.234 ( -11.222 -0.000 -0.000) 11.222 14.234 ( -11.222 0.000 -0.000) 11.222 16.141 ( 0.470 -0.000 0.000) 0.470 16.141 ( 0.470 0.000 0.000) 0.470 16.143 ( 0.258 -0.000 -0.000) 0.258 16.143 ( 0.258 0.000 -0.000) 0.258 ======================= Grid point 110 (36/36) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 3.029 -0.000 -0.000) 3.029 1.294 ( 3.029 0.000 0.000) 3.029 1.306 ( 1.956 -0.000 -0.000) 1.956 1.306 ( 1.956 0.000 0.000) 1.956 1.588 ( 6.209 -0.000 -0.000) 6.209 1.588 ( 6.209 0.000 -0.000) 6.209 1.621 ( 1.912 -0.000 0.000) 1.912 1.621 ( 1.912 0.000 0.000) 1.912 1.705 ( -0.759 -0.000 0.000) 0.759 1.705 ( -0.759 0.000 0.000) 0.759 1.762 ( -3.812 -0.000 0.000) 3.812 1.762 ( -3.812 0.000 0.000) 3.812 1.863 ( 5.474 -0.000 -0.000) 5.474 1.863 ( 5.474 0.000 -0.000) 5.474 1.970 ( -1.823 -0.000 0.000) 1.823 1.970 ( -1.823 0.000 0.000) 1.823 2.165 ( 1.053 -0.000 -0.000) 1.053 2.165 ( 1.053 0.000 -0.000) 1.053 2.221 ( -3.649 -0.000 0.000) 3.649 2.221 ( -3.649 0.000 0.000) 3.649 2.267 ( -0.262 -0.000 0.000) 0.262 2.267 ( -0.262 0.000 0.000) 0.262 2.298 ( -3.699 -0.000 -0.000) 3.699 2.298 ( -3.699 0.000 -0.000) 3.699 2.382 ( 1.131 -0.000 -0.000) 1.131 2.382 ( 1.131 0.000 -0.000) 1.131 2.390 ( 0.927 -0.000 0.000) 0.927 2.390 ( 0.927 0.000 0.000) 0.927 2.473 ( -0.195 -0.000 0.000) 0.195 2.473 ( -0.195 0.000 0.000) 0.195 2.499 ( -2.375 -0.000 -0.000) 2.375 2.499 ( -2.375 0.000 -0.000) 2.375 2.570 ( 0.007 0.000 -0.000) 0.007 2.570 ( 0.007 -0.000 0.000) 0.007 2.602 ( -2.036 -0.000 -0.000) 2.036 2.602 ( -2.036 0.000 0.000) 2.036 2.828 ( 4.349 -0.000 0.000) 4.349 2.828 ( 4.349 0.000 0.000) 4.349 2.855 ( 3.100 -0.000 -0.000) 3.100 2.855 ( 3.100 0.000 0.000) 3.100 2.910 ( 1.236 -0.000 -0.000) 1.236 2.910 ( 1.236 0.000 -0.000) 1.236 2.932 ( -0.112 -0.000 0.000) 0.112 2.932 ( -0.112 0.000 0.000) 0.112 3.062 ( 1.061 -0.000 -0.000) 1.061 3.062 ( 1.061 0.000 0.000) 1.061 3.126 ( -4.207 -0.000 0.000) 4.207 3.126 ( -4.207 0.000 0.000) 4.207 3.184 ( 1.940 -0.000 -0.000) 1.940 3.184 ( 1.940 0.000 -0.000) 1.940 3.213 ( -1.394 -0.000 -0.000) 1.394 3.213 ( -1.394 0.000 0.000) 1.394 3.403 ( 2.197 -0.000 -0.000) 2.197 3.403 ( 2.197 0.000 0.000) 2.197 3.428 ( -1.186 -0.000 0.000) 1.186 3.428 ( -1.186 0.000 0.000) 1.186 3.521 ( -1.128 -0.000 0.000) 1.128 3.521 ( -1.128 0.000 0.000) 1.128 3.527 ( -0.834 -0.000 -0.000) 0.834 3.527 ( -0.834 0.000 -0.000) 0.834 3.728 ( 0.526 -0.000 -0.000) 0.526 3.728 ( 0.526 0.000 0.000) 0.526 3.728 ( 0.778 -0.000 0.000) 0.778 3.728 ( 0.778 0.000 -0.000) 0.778 4.013 ( 2.447 -0.000 0.000) 2.447 4.013 ( 2.447 0.000 0.000) 2.447 4.073 ( -3.003 -0.000 -0.000) 3.003 4.073 ( -3.003 0.000 -0.000) 3.003 4.216 ( 1.846 -0.000 -0.000) 1.846 4.216 ( 1.846 0.000 -0.000) 1.846 4.220 ( 1.498 -0.000 0.000) 1.498 4.220 ( 1.498 0.000 0.000) 1.498 4.449 ( 0.364 -0.000 0.000) 0.364 4.449 ( 0.364 0.000 -0.000) 0.364 4.502 ( -4.696 -0.000 0.000) 4.696 4.502 ( -4.696 0.000 0.000) 4.696 5.427 ( 3.123 0.000 0.000) 3.123 5.427 ( 3.123 0.000 0.000) 3.123 5.484 ( -2.658 -0.000 0.000) 2.658 5.484 ( -2.658 0.000 0.000) 2.658 5.881 ( 0.766 -0.000 0.000) 0.766 5.881 ( 0.766 0.000 -0.000) 0.766 5.905 ( -1.815 -0.000 0.000) 1.815 5.905 ( -1.815 0.000 0.000) 1.815 9.769 ( 2.311 -0.000 -0.000) 2.311 9.769 ( 2.311 0.000 -0.000) 2.311 9.799 ( -0.764 -0.000 0.000) 0.764 9.799 ( -0.764 0.000 0.000) 0.764 9.886 ( -0.202 -0.000 0.000) 0.202 9.886 ( -0.202 0.000 0.000) 0.202 9.895 ( -1.045 -0.000 -0.000) 1.045 9.895 ( -1.045 0.000 -0.000) 1.045 11.343 ( 4.155 -0.000 0.000) 4.155 11.343 ( 4.155 0.000 0.000) 4.155 11.443 ( -6.361 -0.000 0.000) 6.361 11.443 ( -6.361 0.000 0.000) 6.361 13.162 ( 2.092 -0.000 0.000) 2.092 13.162 ( 2.092 0.000 0.000) 2.092 13.178 ( 0.123 -0.000 -0.000) 0.123 13.178 ( 0.123 0.000 -0.000) 0.123 13.940 ( 5.628 -0.000 0.000) 5.628 13.940 ( 5.628 0.000 0.000) 5.628 14.056 ( -7.115 -0.000 -0.000) 7.115 14.056 ( -7.115 0.000 -0.000) 7.115 16.148 ( 0.179 -0.001 0.000) 0.179 16.148 ( 0.179 0.000 0.000) 0.179 16.148 ( 0.174 -0.000 -0.000) 0.174 16.148 ( 0.174 0.001 -0.000) 0.174 =================== 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 3/12096 10.0 194.792 180.368 180.156 0.000 0.000 -0.000 3/12096 20.0 34.536 36.770 31.860 0.000 0.000 -0.000 3/12096 30.0 13.916 15.034 12.583 0.000 0.000 -0.000 3/12096 40.0 8.238 9.063 7.449 0.000 0.000 -0.000 3/12096 50.0 5.841 6.551 5.298 0.000 0.000 -0.000 3/12096 60.0 4.552 5.211 4.139 0.000 0.000 -0.000 3/12096 70.0 3.748 4.385 3.414 0.000 0.000 -0.000 3/12096 80.0 3.197 3.828 2.915 0.000 0.000 -0.000 3/12096 90.0 2.795 3.425 2.549 0.000 0.000 -0.000 3/12096 100.0 2.487 3.119 2.268 0.000 0.000 -0.000 3/12096 110.0 2.243 2.876 2.045 0.000 0.000 -0.000 3/12096 120.0 2.045 2.677 1.864 0.000 0.000 -0.000 3/12096 130.0 1.880 2.509 1.713 0.000 0.000 -0.000 3/12096 140.0 1.741 2.365 1.586 0.000 0.000 -0.000 3/12096 150.0 1.622 2.239 1.476 0.000 0.000 -0.000 3/12096 160.0 1.519 2.127 1.382 0.000 0.000 -0.000 3/12096 170.0 1.428 2.026 1.299 0.000 0.000 -0.000 3/12096 180.0 1.348 1.936 1.225 0.000 0.000 -0.000 3/12096 190.0 1.277 1.853 1.160 0.000 0.000 -0.000 3/12096 200.0 1.213 1.777 1.102 0.000 0.000 -0.000 3/12096 210.0 1.155 1.707 1.049 0.000 0.000 -0.000 3/12096 220.0 1.103 1.642 1.001 0.000 0.000 -0.000 3/12096 230.0 1.055 1.582 0.957 0.000 0.000 -0.000 3/12096 240.0 1.012 1.526 0.917 0.000 0.000 -0.000 3/12096 250.0 0.972 1.474 0.880 0.000 0.000 -0.000 3/12096 260.0 0.934 1.425 0.847 0.000 0.000 -0.000 3/12096 270.0 0.900 1.379 0.815 0.000 0.000 -0.000 3/12096 280.0 0.868 1.336 0.786 0.000 0.000 -0.000 3/12096 290.0 0.839 1.296 0.759 0.000 0.000 -0.000 3/12096 300.0 0.811 1.257 0.734 0.000 0.000 -0.000 3/12096 310.0 0.785 1.221 0.710 0.000 0.000 -0.000 3/12096 320.0 0.761 1.187 0.688 0.000 0.000 -0.000 3/12096 330.0 0.738 1.155 0.667 0.000 0.000 -0.000 3/12096 340.0 0.716 1.124 0.648 0.000 0.000 -0.000 3/12096 350.0 0.696 1.095 0.629 0.000 0.000 -0.000 3/12096 360.0 0.677 1.067 0.612 0.000 0.000 -0.000 3/12096 370.0 0.659 1.041 0.596 0.000 0.000 -0.000 3/12096 380.0 0.642 1.015 0.580 0.000 0.000 -0.000 3/12096 390.0 0.625 0.991 0.565 0.000 0.000 -0.000 3/12096 400.0 0.610 0.968 0.551 0.000 0.000 -0.000 3/12096 410.0 0.595 0.947 0.538 0.000 0.000 -0.000 3/12096 420.0 0.581 0.926 0.525 0.000 0.000 -0.000 3/12096 430.0 0.568 0.905 0.513 0.000 0.000 -0.000 3/12096 440.0 0.555 0.886 0.501 0.000 0.000 -0.000 3/12096 450.0 0.543 0.868 0.490 0.000 0.000 -0.000 3/12096 460.0 0.531 0.850 0.480 0.000 0.000 -0.000 3/12096 470.0 0.520 0.833 0.469 0.000 0.000 -0.000 3/12096 480.0 0.509 0.816 0.460 0.000 0.000 -0.000 3/12096 490.0 0.499 0.801 0.450 0.000 0.000 -0.000 3/12096 500.0 0.489 0.785 0.441 0.000 0.000 -0.000 3/12096 510.0 0.479 0.771 0.433 0.000 0.000 -0.000 3/12096 520.0 0.470 0.757 0.424 0.000 0.000 -0.000 3/12096 530.0 0.461 0.743 0.416 0.000 0.000 -0.000 3/12096 540.0 0.453 0.730 0.409 0.000 0.000 -0.000 3/12096 550.0 0.445 0.717 0.401 0.000 0.000 -0.000 3/12096 560.0 0.437 0.705 0.394 0.000 0.000 -0.000 3/12096 570.0 0.429 0.693 0.387 0.000 0.000 -0.000 3/12096 580.0 0.422 0.682 0.381 0.000 0.000 -0.000 3/12096 590.0 0.415 0.671 0.374 0.000 0.000 -0.000 3/12096 600.0 0.408 0.660 0.368 0.000 0.000 -0.000 3/12096 610.0 0.401 0.649 0.362 0.000 0.000 -0.000 3/12096 620.0 0.395 0.639 0.356 0.000 0.000 -0.000 3/12096 630.0 0.389 0.629 0.351 0.000 0.000 -0.000 3/12096 640.0 0.382 0.620 0.345 0.000 0.000 -0.000 3/12096 650.0 0.377 0.611 0.340 0.000 0.000 -0.000 3/12096 660.0 0.371 0.602 0.335 0.000 0.000 -0.000 3/12096 670.0 0.365 0.593 0.330 0.000 0.000 -0.000 3/12096 680.0 0.360 0.585 0.325 0.000 0.000 -0.000 3/12096 690.0 0.355 0.576 0.320 0.000 0.000 -0.000 3/12096 700.0 0.350 0.568 0.316 0.000 0.000 -0.000 3/12096 710.0 0.345 0.561 0.311 0.000 0.000 -0.000 3/12096 720.0 0.340 0.553 0.307 0.000 0.000 -0.000 3/12096 730.0 0.336 0.546 0.303 0.000 0.000 -0.000 3/12096 740.0 0.331 0.538 0.299 0.000 0.000 -0.000 3/12096 750.0 0.327 0.531 0.295 0.000 0.000 -0.000 3/12096 760.0 0.322 0.525 0.291 0.000 0.000 -0.000 3/12096 770.0 0.318 0.518 0.287 0.000 0.000 -0.000 3/12096 780.0 0.314 0.511 0.283 0.000 0.000 -0.000 3/12096 790.0 0.310 0.505 0.280 0.000 0.000 -0.000 3/12096 800.0 0.306 0.499 0.276 0.000 0.000 -0.000 3/12096 810.0 0.303 0.493 0.273 0.000 0.000 -0.000 3/12096 820.0 0.299 0.487 0.270 0.000 0.000 -0.000 3/12096 830.0 0.295 0.481 0.266 0.000 0.000 -0.000 3/12096 840.0 0.292 0.476 0.263 0.000 0.000 -0.000 3/12096 850.0 0.288 0.470 0.260 0.000 0.000 -0.000 3/12096 860.0 0.285 0.465 0.257 0.000 0.000 -0.000 3/12096 870.0 0.282 0.460 0.254 0.000 0.000 -0.000 3/12096 880.0 0.279 0.454 0.251 0.000 0.000 -0.000 3/12096 890.0 0.275 0.449 0.248 0.000 0.000 -0.000 3/12096 900.0 0.272 0.445 0.246 0.000 0.000 -0.000 3/12096 910.0 0.269 0.440 0.243 0.000 0.000 -0.000 3/12096 920.0 0.267 0.435 0.240 0.000 0.000 -0.000 3/12096 930.0 0.264 0.430 0.238 0.000 0.000 -0.000 3/12096 940.0 0.261 0.426 0.235 0.000 0.000 -0.000 3/12096 950.0 0.258 0.422 0.233 0.000 0.000 -0.000 3/12096 960.0 0.255 0.417 0.230 0.000 0.000 -0.000 3/12096 970.0 0.253 0.413 0.228 0.000 0.000 -0.000 3/12096 980.0 0.250 0.409 0.226 0.000 0.000 -0.000 3/12096 990.0 0.248 0.405 0.223 0.000 0.000 -0.000 3/12096 1000.0 0.245 0.401 0.221 0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m744.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:04:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|