----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:01:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.073497564999999 2.073497564999999 14.896558105000000 b 2.073497564999999 -2.073497564999999 14.896558105000000 c 2.073497564999999 2.073497564999999 -14.896558105000000 Atomic positions (fractional): *1 Ba 0.06872260169730 0.06872260169730 0.00000000000000 137.327 *2 Ba 0.79702032740871 0.79702032740871 0.00000000000000 137.327 3 Ba 0.20297967259129 0.20297967259129 0.00000000000000 137.327 4 Ba 0.93127739830270 0.93127739830270 0.00000000000000 137.327 *5 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 *6 Sn 0.63907842393465 0.63907842393465 0.00000000000000 118.710 7 Sn 0.36092157606535 0.36092157606535 0.00000000000000 118.710 *8 O 0.56934230061284 0.56934230061284 0.00000000000000 15.999 *9 O 0.70838787987342 0.70838787987342 0.00000000000000 15.999 10 O 0.29161212012658 0.29161212012658 0.00000000000000 15.999 11 O 0.43065769938716 0.43065769938716 0.00000000000000 15.999 *12 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 *13 O 0.36189517430324 0.86189517430324 0.50000000000000 15.999 14 O 0.63810482569676 0.13810482569676 0.50000000000000 15.999 15 O 0.13810482569676 0.63810482569676 0.50000000000000 15.999 16 O 0.86189517430324 0.36189517430324 0.50000000000000 15.999 17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.146995129999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.146995129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 29.793116210000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.06872260169730 137.327 > 1 *2 Ba 0.50000000000000 0.50000000000000 0.29702032740871 137.327 > 2 3 Ba 0.00000000000000 0.00000000000000 0.20297967259129 137.327 > 3 4 Ba 0.50000000000000 0.50000000000000 0.43127739830270 137.327 > 4 5 Ba 0.50000000000000 0.50000000000000 0.56872260169730 137.327 > 1 6 Ba 0.00000000000000 0.00000000000000 0.79702032740871 137.327 > 2 7 Ba 0.50000000000000 0.50000000000000 0.70297967259129 137.327 > 3 8 Ba 0.00000000000000 0.00000000000000 0.93127739830270 137.327 > 4 *9 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 5 *10 Sn 0.50000000000000 0.50000000000000 0.13907842393465 118.710 > 6 11 Sn 0.00000000000000 0.00000000000000 0.36092157606535 118.710 > 7 12 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 5 13 Sn 0.00000000000000 0.00000000000000 0.63907842393465 118.710 > 6 14 Sn 0.50000000000000 0.50000000000000 0.86092157606535 118.710 > 7 *15 O 0.50000000000000 0.50000000000000 0.06934230061284 15.999 > 8 *16 O 0.50000000000000 0.50000000000000 0.20838787987342 15.999 > 9 17 O 0.00000000000000 0.00000000000000 0.29161212012658 15.999 > 10 18 O 0.00000000000000 0.00000000000000 0.43065769938716 15.999 > 11 *19 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 12 *20 O 0.50000000000000 0.00000000000000 0.36189517430324 15.999 > 13 21 O 0.00000000000000 0.50000000000000 0.13810482569676 15.999 > 14 22 O 0.50000000000000 0.00000000000000 0.13810482569676 15.999 > 15 23 O 0.00000000000000 0.50000000000000 0.36189517430324 15.999 > 16 24 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 17 25 O 0.00000000000000 0.00000000000000 0.56934230061284 15.999 > 8 26 O 0.00000000000000 0.00000000000000 0.70838787987342 15.999 > 9 27 O 0.50000000000000 0.50000000000000 0.79161212012658 15.999 > 10 28 O 0.50000000000000 0.50000000000000 0.93065769938716 15.999 > 11 29 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 12 30 O 0.00000000000000 0.50000000000000 0.86189517430324 15.999 > 13 31 O 0.50000000000000 0.00000000000000 0.63810482569676 15.999 > 14 32 O 0.00000000000000 0.50000000000000 0.63810482569676 15.999 > 15 33 O 0.50000000000000 0.00000000000000 0.86189517430324 15.999 > 16 34 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 17 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.293990259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.293990259999998 0.000000000000000 c 0.000000000000000 0.000000000000000 29.793116210000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.06872260169730 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.06872260169730 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.06872260169730 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.06872260169730 137.327 > 1 *5 Ba 0.25000000000000 0.25000000000000 0.29702032740871 137.327 > 2 6 Ba 0.75000000000000 0.25000000000000 0.29702032740871 137.327 > 2 7 Ba 0.25000000000000 0.75000000000000 0.29702032740871 137.327 > 2 8 Ba 0.75000000000000 0.75000000000000 0.29702032740871 137.327 > 2 9 Ba 0.00000000000000 0.00000000000000 0.20297967259129 137.327 > 3 10 Ba 0.50000000000000 0.00000000000000 0.20297967259129 137.327 > 3 11 Ba 0.00000000000000 0.50000000000000 0.20297967259129 137.327 > 3 12 Ba 0.50000000000000 0.50000000000000 0.20297967259129 137.327 > 3 13 Ba 0.25000000000000 0.25000000000000 0.43127739830270 137.327 > 4 14 Ba 0.75000000000000 0.25000000000000 0.43127739830270 137.327 > 4 15 Ba 0.25000000000000 0.75000000000000 0.43127739830270 137.327 > 4 16 Ba 0.75000000000000 0.75000000000000 0.43127739830270 137.327 > 4 17 Ba 0.25000000000000 0.25000000000000 0.56872260169730 137.327 > 1 18 Ba 0.75000000000000 0.25000000000000 0.56872260169730 137.327 > 1 19 Ba 0.25000000000000 0.75000000000000 0.56872260169730 137.327 > 1 20 Ba 0.75000000000000 0.75000000000000 0.56872260169730 137.327 > 1 21 Ba 0.00000000000000 0.00000000000000 0.79702032740871 137.327 > 2 22 Ba 0.50000000000000 0.00000000000000 0.79702032740871 137.327 > 2 23 Ba 0.00000000000000 0.50000000000000 0.79702032740871 137.327 > 2 24 Ba 0.50000000000000 0.50000000000000 0.79702032740871 137.327 > 2 25 Ba 0.25000000000000 0.25000000000000 0.70297967259129 137.327 > 3 26 Ba 0.75000000000000 0.25000000000000 0.70297967259129 137.327 > 3 27 Ba 0.25000000000000 0.75000000000000 0.70297967259129 137.327 > 3 28 Ba 0.75000000000000 0.75000000000000 0.70297967259129 137.327 > 3 29 Ba 0.00000000000000 0.00000000000000 0.93127739830270 137.327 > 4 30 Ba 0.50000000000000 0.00000000000000 0.93127739830270 137.327 > 4 31 Ba 0.00000000000000 0.50000000000000 0.93127739830270 137.327 > 4 32 Ba 0.50000000000000 0.50000000000000 0.93127739830270 137.327 > 4 *33 Sn 0.25000000000000 0.25000000000000 0.00000000000000 118.710 > 5 34 Sn 0.75000000000000 0.25000000000000 0.00000000000000 118.710 > 5 35 Sn 0.25000000000000 0.75000000000000 0.00000000000000 118.710 > 5 36 Sn 0.75000000000000 0.75000000000000 0.00000000000000 118.710 > 5 *37 Sn 0.25000000000000 0.25000000000000 0.13907842393465 118.710 > 6 38 Sn 0.75000000000000 0.25000000000000 0.13907842393465 118.710 > 6 39 Sn 0.25000000000000 0.75000000000000 0.13907842393465 118.710 > 6 40 Sn 0.75000000000000 0.75000000000000 0.13907842393465 118.710 > 6 41 Sn 0.00000000000000 0.00000000000000 0.36092157606535 118.710 > 7 42 Sn 0.50000000000000 0.00000000000000 0.36092157606535 118.710 > 7 43 Sn 0.00000000000000 0.50000000000000 0.36092157606535 118.710 > 7 44 Sn 0.50000000000000 0.50000000000000 0.36092157606535 118.710 > 7 45 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 5 46 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 5 47 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 5 48 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 5 49 Sn 0.00000000000000 0.00000000000000 0.63907842393465 118.710 > 6 50 Sn 0.50000000000000 0.00000000000000 0.63907842393465 118.710 > 6 51 Sn 0.00000000000000 0.50000000000000 0.63907842393465 118.710 > 6 52 Sn 0.50000000000000 0.50000000000000 0.63907842393465 118.710 > 6 53 Sn 0.25000000000000 0.25000000000000 0.86092157606535 118.710 > 7 54 Sn 0.75000000000000 0.25000000000000 0.86092157606535 118.710 > 7 55 Sn 0.25000000000000 0.75000000000000 0.86092157606535 118.710 > 7 56 Sn 0.75000000000000 0.75000000000000 0.86092157606535 118.710 > 7 *57 O 0.25000000000000 0.25000000000000 0.06934230061284 15.999 > 8 58 O 0.75000000000000 0.25000000000000 0.06934230061284 15.999 > 8 59 O 0.25000000000000 0.75000000000000 0.06934230061284 15.999 > 8 60 O 0.75000000000000 0.75000000000000 0.06934230061284 15.999 > 8 *61 O 0.25000000000000 0.25000000000000 0.20838787987342 15.999 > 9 62 O 0.75000000000000 0.25000000000000 0.20838787987342 15.999 > 9 63 O 0.25000000000000 0.75000000000000 0.20838787987342 15.999 > 9 64 O 0.75000000000000 0.75000000000000 0.20838787987342 15.999 > 9 65 O 0.00000000000000 0.00000000000000 0.29161212012658 15.999 > 10 66 O 0.50000000000000 0.00000000000000 0.29161212012658 15.999 > 10 67 O 0.00000000000000 0.50000000000000 0.29161212012658 15.999 > 10 68 O 0.50000000000000 0.50000000000000 0.29161212012658 15.999 > 10 69 O 0.00000000000000 0.00000000000000 0.43065769938716 15.999 > 11 70 O 0.50000000000000 0.00000000000000 0.43065769938716 15.999 > 11 71 O 0.00000000000000 0.50000000000000 0.43065769938716 15.999 > 11 72 O 0.50000000000000 0.50000000000000 0.43065769938716 15.999 > 11 *73 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 12 74 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 12 75 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 12 76 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 12 *77 O 0.25000000000000 0.00000000000000 0.36189517430324 15.999 > 13 78 O 0.75000000000000 0.00000000000000 0.36189517430324 15.999 > 13 79 O 0.25000000000000 0.50000000000000 0.36189517430324 15.999 > 13 80 O 0.75000000000000 0.50000000000000 0.36189517430324 15.999 > 13 81 O 0.00000000000000 0.25000000000000 0.13810482569676 15.999 > 14 82 O 0.50000000000000 0.25000000000000 0.13810482569676 15.999 > 14 83 O 0.00000000000000 0.75000000000000 0.13810482569676 15.999 > 14 84 O 0.50000000000000 0.75000000000000 0.13810482569676 15.999 > 14 85 O 0.25000000000000 0.00000000000000 0.13810482569676 15.999 > 15 86 O 0.75000000000000 0.00000000000000 0.13810482569676 15.999 > 15 87 O 0.25000000000000 0.50000000000000 0.13810482569676 15.999 > 15 88 O 0.75000000000000 0.50000000000000 0.13810482569676 15.999 > 15 89 O 0.00000000000000 0.25000000000000 0.36189517430324 15.999 > 16 90 O 0.50000000000000 0.25000000000000 0.36189517430324 15.999 > 16 91 O 0.00000000000000 0.75000000000000 0.36189517430324 15.999 > 16 92 O 0.50000000000000 0.75000000000000 0.36189517430324 15.999 > 16 93 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 17 94 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 17 95 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 17 96 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 17 97 O 0.00000000000000 0.00000000000000 0.56934230061284 15.999 > 8 98 O 0.50000000000000 0.00000000000000 0.56934230061284 15.999 > 8 99 O 0.00000000000000 0.50000000000000 0.56934230061284 15.999 > 8 100 O 0.50000000000000 0.50000000000000 0.56934230061284 15.999 > 8 101 O 0.00000000000000 0.00000000000000 0.70838787987342 15.999 > 9 102 O 0.50000000000000 0.00000000000000 0.70838787987342 15.999 > 9 103 O 0.00000000000000 0.50000000000000 0.70838787987342 15.999 > 9 104 O 0.50000000000000 0.50000000000000 0.70838787987342 15.999 > 9 105 O 0.25000000000000 0.25000000000000 0.79161212012658 15.999 > 10 106 O 0.75000000000000 0.25000000000000 0.79161212012658 15.999 > 10 107 O 0.25000000000000 0.75000000000000 0.79161212012658 15.999 > 10 108 O 0.75000000000000 0.75000000000000 0.79161212012658 15.999 > 10 109 O 0.25000000000000 0.25000000000000 0.93065769938716 15.999 > 11 110 O 0.75000000000000 0.25000000000000 0.93065769938716 15.999 > 11 111 O 0.25000000000000 0.75000000000000 0.93065769938716 15.999 > 11 112 O 0.75000000000000 0.75000000000000 0.93065769938716 15.999 > 11 113 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 12 114 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 12 115 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 12 116 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 12 117 O 0.00000000000000 0.25000000000000 0.86189517430324 15.999 > 13 118 O 0.50000000000000 0.25000000000000 0.86189517430324 15.999 > 13 119 O 0.00000000000000 0.75000000000000 0.86189517430324 15.999 > 13 120 O 0.50000000000000 0.75000000000000 0.86189517430324 15.999 > 13 121 O 0.25000000000000 0.00000000000000 0.63810482569676 15.999 > 14 122 O 0.75000000000000 0.00000000000000 0.63810482569676 15.999 > 14 123 O 0.25000000000000 0.50000000000000 0.63810482569676 15.999 > 14 124 O 0.75000000000000 0.50000000000000 0.63810482569676 15.999 > 14 125 O 0.00000000000000 0.25000000000000 0.63810482569676 15.999 > 15 126 O 0.50000000000000 0.25000000000000 0.63810482569676 15.999 > 15 127 O 0.00000000000000 0.75000000000000 0.63810482569676 15.999 > 15 128 O 0.50000000000000 0.75000000000000 0.63810482569676 15.999 > 15 129 O 0.25000000000000 0.00000000000000 0.86189517430324 15.999 > 16 130 O 0.75000000000000 0.00000000000000 0.86189517430324 15.999 > 16 131 O 0.25000000000000 0.50000000000000 0.86189517430324 15.999 > 16 132 O 0.75000000000000 0.50000000000000 0.86189517430324 15.999 > 16 133 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 17 134 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 17 135 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 17 136 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 17 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7116736 0.0000000 0.0000000 0.0000000 4.7116736 0.0000000 0.0000000 0.0000000 4.6949522 -------------------------- Born effective charges -------------------------- 1 Ba 2.7573221 0.0000000 0.0000000 0.0000000 2.7573221 0.0000000 0.0000000 0.0000000 2.6471938 2 Ba 2.5558602 0.0000000 0.0000000 0.0000000 2.5558602 0.0000000 0.0000000 0.0000000 2.9932850 3 Ba 2.5558602 0.0000000 0.0000000 0.0000000 2.5558602 0.0000000 0.0000000 0.0000000 2.9932850 4 Ba 2.7573221 0.0000000 0.0000000 0.0000000 2.7573221 0.0000000 0.0000000 0.0000000 2.6471938 5 Sn 4.4002772 0.0000000 0.0000000 0.0000000 4.4002772 0.0000000 0.0000000 0.0000000 4.1680190 6 Sn 4.3963348 0.0000000 0.0000000 0.0000000 4.3963348 0.0000000 0.0000000 0.0000000 3.9376616 7 Sn 4.3963348 0.0000000 0.0000000 0.0000000 4.3963348 0.0000000 0.0000000 0.0000000 3.9376616 8 O -1.8557908 0.0000000 0.0000000 0.0000000 -1.8557908 0.0000000 0.0000000 0.0000000 -3.2725743 9 O -2.1081555 0.0000000 0.0000000 0.0000000 -2.1081555 0.0000000 0.0000000 0.0000000 -2.9212450 10 O -2.1081555 0.0000000 0.0000000 0.0000000 -2.1081555 0.0000000 0.0000000 0.0000000 -2.9212450 11 O -1.8557908 0.0000000 0.0000000 0.0000000 -1.8557908 0.0000000 0.0000000 0.0000000 -3.2725743 12 O -1.8861197 0.0000000 0.0000000 0.0000000 -3.4142531 0.0000000 0.0000000 0.0000000 -1.7861891 13 O -3.3312182 0.0000000 0.0000000 0.0000000 -1.9643047 0.0000000 0.0000000 0.0000000 -1.8410708 14 O -3.3312182 0.0000000 0.0000000 0.0000000 -1.9643047 0.0000000 0.0000000 0.0000000 -1.8410708 15 O -1.9643047 0.0000000 0.0000000 0.0000000 -3.3312182 0.0000000 0.0000000 0.0000000 -1.8410708 16 O -1.9643047 0.0000000 0.0000000 0.0000000 -3.3312182 0.0000000 0.0000000 0.0000000 -1.8410708 17 O -3.4142531 0.0000000 0.0000000 0.0000000 -1.8861197 0.0000000 0.0000000 0.0000000 -1.7861891 ---------------------------------------------------------------------------- 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: 408/408 Permutation basis: 12858/12858 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 883 Number of blocks in projector: 890 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: 381 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 13 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (883, 865), data: False |-- (1, 1), data: True |-- (13, 13), data: True |-- (35, 35), data: True |-- (204, 204), data: True |-- (249, 241), data: True |-- (381, 371), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.983 Solver_block: 160 / 160 - Time: 0.637 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.637 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 408/408 Permutation basis: 12858/12858 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 883 Number of blocks in projector: 890 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: 381 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 13 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (883, 865), data: False |-- (1, 1), data: True |-- (13, 13), data: True |-- (35, 35), data: True |-- (204, 204), data: True |-- (249, 241), data: True |-- (381, 371), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:01:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:01:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.073497564999999 2.073497564999999 14.896558105000000 b 2.073497564999999 -2.073497564999999 14.896558105000000 c 2.073497564999999 2.073497564999999 -14.896558105000000 Atomic positions (fractional): 1 Ba 0.06872260169730 0.06872260169730 0.00000000000000 137.327 2 Ba 0.79702032740871 0.79702032740871 0.00000000000000 137.327 3 Ba 0.20297967259129 0.20297967259129 0.00000000000000 137.327 4 Ba 0.93127739830270 0.93127739830270 0.00000000000000 137.327 5 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 6 Sn 0.63907842393465 0.63907842393465 0.00000000000000 118.710 7 Sn 0.36092157606535 0.36092157606535 0.00000000000000 118.710 8 O 0.56934230061284 0.56934230061284 0.00000000000000 15.999 9 O 0.70838787987342 0.70838787987342 0.00000000000000 15.999 10 O 0.29161212012658 0.29161212012658 0.00000000000000 15.999 11 O 0.43065769938716 0.43065769938716 0.00000000000000 15.999 12 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 13 O 0.36189517430324 0.86189517430324 0.50000000000000 15.999 14 O 0.63810482569676 0.13810482569676 0.50000000000000 15.999 15 O 0.13810482569676 0.63810482569676 0.50000000000000 15.999 16 O 0.86189517430324 0.36189517430324 0.50000000000000 15.999 17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.293990259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.293990259999998 0.000000000000000 c 0.000000000000000 0.000000000000000 29.793116210000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.06872260169730 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.06872260169730 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.06872260169730 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.06872260169730 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.29702032740871 137.327 > 5 6 Ba 0.75000000000000 0.25000000000000 0.29702032740871 137.327 > 5 7 Ba 0.25000000000000 0.75000000000000 0.29702032740871 137.327 > 5 8 Ba 0.75000000000000 0.75000000000000 0.29702032740871 137.327 > 5 9 Ba 0.00000000000000 0.00000000000000 0.20297967259129 137.327 > 9 10 Ba 0.50000000000000 0.00000000000000 0.20297967259129 137.327 > 9 11 Ba 0.00000000000000 0.50000000000000 0.20297967259129 137.327 > 9 12 Ba 0.50000000000000 0.50000000000000 0.20297967259129 137.327 > 9 13 Ba 0.25000000000000 0.25000000000000 0.43127739830270 137.327 > 13 14 Ba 0.75000000000000 0.25000000000000 0.43127739830270 137.327 > 13 15 Ba 0.25000000000000 0.75000000000000 0.43127739830270 137.327 > 13 16 Ba 0.75000000000000 0.75000000000000 0.43127739830270 137.327 > 13 17 Ba 0.25000000000000 0.25000000000000 0.56872260169730 137.327 > 1 18 Ba 0.75000000000000 0.25000000000000 0.56872260169730 137.327 > 1 19 Ba 0.25000000000000 0.75000000000000 0.56872260169730 137.327 > 1 20 Ba 0.75000000000000 0.75000000000000 0.56872260169730 137.327 > 1 21 Ba 0.00000000000000 0.00000000000000 0.79702032740871 137.327 > 5 22 Ba 0.50000000000000 0.00000000000000 0.79702032740871 137.327 > 5 23 Ba 0.00000000000000 0.50000000000000 0.79702032740871 137.327 > 5 24 Ba 0.50000000000000 0.50000000000000 0.79702032740871 137.327 > 5 25 Ba 0.25000000000000 0.25000000000000 0.70297967259129 137.327 > 9 26 Ba 0.75000000000000 0.25000000000000 0.70297967259129 137.327 > 9 27 Ba 0.25000000000000 0.75000000000000 0.70297967259129 137.327 > 9 28 Ba 0.75000000000000 0.75000000000000 0.70297967259129 137.327 > 9 29 Ba 0.00000000000000 0.00000000000000 0.93127739830270 137.327 > 13 30 Ba 0.50000000000000 0.00000000000000 0.93127739830270 137.327 > 13 31 Ba 0.00000000000000 0.50000000000000 0.93127739830270 137.327 > 13 32 Ba 0.50000000000000 0.50000000000000 0.93127739830270 137.327 > 13 33 Sn 0.25000000000000 0.25000000000000 0.00000000000000 118.710 > 33 34 Sn 0.75000000000000 0.25000000000000 0.00000000000000 118.710 > 33 35 Sn 0.25000000000000 0.75000000000000 0.00000000000000 118.710 > 33 36 Sn 0.75000000000000 0.75000000000000 0.00000000000000 118.710 > 33 37 Sn 0.25000000000000 0.25000000000000 0.13907842393465 118.710 > 37 38 Sn 0.75000000000000 0.25000000000000 0.13907842393465 118.710 > 37 39 Sn 0.25000000000000 0.75000000000000 0.13907842393465 118.710 > 37 40 Sn 0.75000000000000 0.75000000000000 0.13907842393465 118.710 > 37 41 Sn 0.00000000000000 0.00000000000000 0.36092157606535 118.710 > 41 42 Sn 0.50000000000000 0.00000000000000 0.36092157606535 118.710 > 41 43 Sn 0.00000000000000 0.50000000000000 0.36092157606535 118.710 > 41 44 Sn 0.50000000000000 0.50000000000000 0.36092157606535 118.710 > 41 45 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 33 46 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 33 47 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 33 48 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 33 49 Sn 0.00000000000000 0.00000000000000 0.63907842393465 118.710 > 37 50 Sn 0.50000000000000 0.00000000000000 0.63907842393465 118.710 > 37 51 Sn 0.00000000000000 0.50000000000000 0.63907842393465 118.710 > 37 52 Sn 0.50000000000000 0.50000000000000 0.63907842393465 118.710 > 37 53 Sn 0.25000000000000 0.25000000000000 0.86092157606535 118.710 > 41 54 Sn 0.75000000000000 0.25000000000000 0.86092157606535 118.710 > 41 55 Sn 0.25000000000000 0.75000000000000 0.86092157606535 118.710 > 41 56 Sn 0.75000000000000 0.75000000000000 0.86092157606535 118.710 > 41 57 O 0.25000000000000 0.25000000000000 0.06934230061284 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.06934230061284 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.06934230061284 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.06934230061284 15.999 > 57 61 O 0.25000000000000 0.25000000000000 0.20838787987342 15.999 > 61 62 O 0.75000000000000 0.25000000000000 0.20838787987342 15.999 > 61 63 O 0.25000000000000 0.75000000000000 0.20838787987342 15.999 > 61 64 O 0.75000000000000 0.75000000000000 0.20838787987342 15.999 > 61 65 O 0.00000000000000 0.00000000000000 0.29161212012658 15.999 > 65 66 O 0.50000000000000 0.00000000000000 0.29161212012658 15.999 > 65 67 O 0.00000000000000 0.50000000000000 0.29161212012658 15.999 > 65 68 O 0.50000000000000 0.50000000000000 0.29161212012658 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.43065769938716 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.43065769938716 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.43065769938716 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.43065769938716 15.999 > 69 73 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 73 76 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 73 77 O 0.25000000000000 0.00000000000000 0.36189517430324 15.999 > 77 78 O 0.75000000000000 0.00000000000000 0.36189517430324 15.999 > 77 79 O 0.25000000000000 0.50000000000000 0.36189517430324 15.999 > 77 80 O 0.75000000000000 0.50000000000000 0.36189517430324 15.999 > 77 81 O 0.00000000000000 0.25000000000000 0.13810482569676 15.999 > 81 82 O 0.50000000000000 0.25000000000000 0.13810482569676 15.999 > 81 83 O 0.00000000000000 0.75000000000000 0.13810482569676 15.999 > 81 84 O 0.50000000000000 0.75000000000000 0.13810482569676 15.999 > 81 85 O 0.25000000000000 0.00000000000000 0.13810482569676 15.999 > 85 86 O 0.75000000000000 0.00000000000000 0.13810482569676 15.999 > 85 87 O 0.25000000000000 0.50000000000000 0.13810482569676 15.999 > 85 88 O 0.75000000000000 0.50000000000000 0.13810482569676 15.999 > 85 89 O 0.00000000000000 0.25000000000000 0.36189517430324 15.999 > 89 90 O 0.50000000000000 0.25000000000000 0.36189517430324 15.999 > 89 91 O 0.00000000000000 0.75000000000000 0.36189517430324 15.999 > 89 92 O 0.50000000000000 0.75000000000000 0.36189517430324 15.999 > 89 93 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 93 94 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 93 95 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 93 96 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 93 97 O 0.00000000000000 0.00000000000000 0.56934230061284 15.999 > 57 98 O 0.50000000000000 0.00000000000000 0.56934230061284 15.999 > 57 99 O 0.00000000000000 0.50000000000000 0.56934230061284 15.999 > 57 100 O 0.50000000000000 0.50000000000000 0.56934230061284 15.999 > 57 101 O 0.00000000000000 0.00000000000000 0.70838787987342 15.999 > 61 102 O 0.50000000000000 0.00000000000000 0.70838787987342 15.999 > 61 103 O 0.00000000000000 0.50000000000000 0.70838787987342 15.999 > 61 104 O 0.50000000000000 0.50000000000000 0.70838787987342 15.999 > 61 105 O 0.25000000000000 0.25000000000000 0.79161212012658 15.999 > 65 106 O 0.75000000000000 0.25000000000000 0.79161212012658 15.999 > 65 107 O 0.25000000000000 0.75000000000000 0.79161212012658 15.999 > 65 108 O 0.75000000000000 0.75000000000000 0.79161212012658 15.999 > 65 109 O 0.25000000000000 0.25000000000000 0.93065769938716 15.999 > 69 110 O 0.75000000000000 0.25000000000000 0.93065769938716 15.999 > 69 111 O 0.25000000000000 0.75000000000000 0.93065769938716 15.999 > 69 112 O 0.75000000000000 0.75000000000000 0.93065769938716 15.999 > 69 113 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 73 114 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 73 115 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 73 116 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 73 117 O 0.00000000000000 0.25000000000000 0.86189517430324 15.999 > 77 118 O 0.50000000000000 0.25000000000000 0.86189517430324 15.999 > 77 119 O 0.00000000000000 0.75000000000000 0.86189517430324 15.999 > 77 120 O 0.50000000000000 0.75000000000000 0.86189517430324 15.999 > 77 121 O 0.25000000000000 0.00000000000000 0.63810482569676 15.999 > 81 122 O 0.75000000000000 0.00000000000000 0.63810482569676 15.999 > 81 123 O 0.25000000000000 0.50000000000000 0.63810482569676 15.999 > 81 124 O 0.75000000000000 0.50000000000000 0.63810482569676 15.999 > 81 125 O 0.00000000000000 0.25000000000000 0.63810482569676 15.999 > 85 126 O 0.50000000000000 0.25000000000000 0.63810482569676 15.999 > 85 127 O 0.00000000000000 0.75000000000000 0.63810482569676 15.999 > 85 128 O 0.50000000000000 0.75000000000000 0.63810482569676 15.999 > 85 129 O 0.25000000000000 0.00000000000000 0.86189517430324 15.999 > 89 130 O 0.75000000000000 0.00000000000000 0.86189517430324 15.999 > 89 131 O 0.25000000000000 0.50000000000000 0.86189517430324 15.999 > 89 132 O 0.75000000000000 0.50000000000000 0.86189517430324 15.999 > 89 133 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 93 134 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 93 135 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 93 136 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7116736 0.0000000 0.0000000 0.0000000 4.7116736 0.0000000 0.0000000 0.0000000 4.6949522 -------------------------- Born effective charges -------------------------- 1 Ba 2.7573221 0.0000000 0.0000000 0.0000000 2.7573221 0.0000000 0.0000000 0.0000000 2.6471938 2 Ba 2.5558602 0.0000000 0.0000000 0.0000000 2.5558602 0.0000000 0.0000000 0.0000000 2.9932850 3 Ba 2.5558602 0.0000000 0.0000000 0.0000000 2.5558602 0.0000000 0.0000000 0.0000000 2.9932850 4 Ba 2.7573221 0.0000000 0.0000000 0.0000000 2.7573221 0.0000000 0.0000000 0.0000000 2.6471938 5 Sn 4.4002772 0.0000000 0.0000000 0.0000000 4.4002772 0.0000000 0.0000000 0.0000000 4.1680190 6 Sn 4.3963348 0.0000000 0.0000000 0.0000000 4.3963348 0.0000000 0.0000000 0.0000000 3.9376616 7 Sn 4.3963348 0.0000000 0.0000000 0.0000000 4.3963348 0.0000000 0.0000000 0.0000000 3.9376616 8 O -1.8557908 0.0000000 0.0000000 0.0000000 -1.8557908 0.0000000 0.0000000 0.0000000 -3.2725743 9 O -2.1081555 0.0000000 0.0000000 0.0000000 -2.1081555 0.0000000 0.0000000 0.0000000 -2.9212450 10 O -2.1081555 0.0000000 0.0000000 0.0000000 -2.1081555 0.0000000 0.0000000 0.0000000 -2.9212450 11 O -1.8557908 0.0000000 0.0000000 0.0000000 -1.8557908 0.0000000 0.0000000 0.0000000 -3.2725743 12 O -1.8861197 0.0000000 0.0000000 0.0000000 -3.4142531 0.0000000 0.0000000 0.0000000 -1.7861891 13 O -3.3312182 0.0000000 0.0000000 0.0000000 -1.9643047 0.0000000 0.0000000 0.0000000 -1.8410708 14 O -3.3312182 0.0000000 0.0000000 0.0000000 -1.9643047 0.0000000 0.0000000 0.0000000 -1.8410708 15 O -1.9643047 0.0000000 0.0000000 0.0000000 -3.3312182 0.0000000 0.0000000 0.0000000 -1.8410708 16 O -1.9643047 0.0000000 0.0000000 0.0000000 -3.3312182 0.0000000 0.0000000 0.0000000 -1.8410708 17 O -3.4142531 0.0000000 0.0000000 0.0000000 -1.8861197 0.0000000 0.0000000 0.0000000 -1.7861891 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000019 (xzx) -0.00000019 (xzx) -0.00000019 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:02:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:02:19]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.073497564999999 2.073497564999999 14.896558105000000 b 2.073497564999999 -2.073497564999999 14.896558105000000 c 2.073497564999999 2.073497564999999 -14.896558105000000 Atomic positions (fractional): 1 Ba 0.06872260169730 0.06872260169730 0.00000000000000 137.327 2 Ba 0.79702032740871 0.79702032740871 0.00000000000000 137.327 3 Ba 0.20297967259129 0.20297967259129 0.00000000000000 137.327 4 Ba 0.93127739830270 0.93127739830270 0.00000000000000 137.327 5 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 6 Sn 0.63907842393465 0.63907842393465 0.00000000000000 118.710 7 Sn 0.36092157606535 0.36092157606535 0.00000000000000 118.710 8 O 0.56934230061284 0.56934230061284 0.00000000000000 15.999 9 O 0.70838787987342 0.70838787987342 0.00000000000000 15.999 10 O 0.29161212012658 0.29161212012658 0.00000000000000 15.999 11 O 0.43065769938716 0.43065769938716 0.00000000000000 15.999 12 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 13 O 0.36189517430324 0.86189517430324 0.50000000000000 15.999 14 O 0.63810482569676 0.13810482569676 0.50000000000000 15.999 15 O 0.13810482569676 0.63810482569676 0.50000000000000 15.999 16 O 0.86189517430324 0.36189517430324 0.50000000000000 15.999 17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.293990259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.293990259999998 0.000000000000000 c 0.000000000000000 0.000000000000000 29.793116210000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.06872260169730 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.06872260169730 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.06872260169730 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.06872260169730 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.29702032740871 137.327 > 5 6 Ba 0.75000000000000 0.25000000000000 0.29702032740871 137.327 > 5 7 Ba 0.25000000000000 0.75000000000000 0.29702032740871 137.327 > 5 8 Ba 0.75000000000000 0.75000000000000 0.29702032740871 137.327 > 5 9 Ba 0.00000000000000 0.00000000000000 0.20297967259129 137.327 > 9 10 Ba 0.50000000000000 0.00000000000000 0.20297967259129 137.327 > 9 11 Ba 0.00000000000000 0.50000000000000 0.20297967259129 137.327 > 9 12 Ba 0.50000000000000 0.50000000000000 0.20297967259129 137.327 > 9 13 Ba 0.25000000000000 0.25000000000000 0.43127739830270 137.327 > 13 14 Ba 0.75000000000000 0.25000000000000 0.43127739830270 137.327 > 13 15 Ba 0.25000000000000 0.75000000000000 0.43127739830270 137.327 > 13 16 Ba 0.75000000000000 0.75000000000000 0.43127739830270 137.327 > 13 17 Ba 0.25000000000000 0.25000000000000 0.56872260169730 137.327 > 1 18 Ba 0.75000000000000 0.25000000000000 0.56872260169730 137.327 > 1 19 Ba 0.25000000000000 0.75000000000000 0.56872260169730 137.327 > 1 20 Ba 0.75000000000000 0.75000000000000 0.56872260169730 137.327 > 1 21 Ba 0.00000000000000 0.00000000000000 0.79702032740871 137.327 > 5 22 Ba 0.50000000000000 0.00000000000000 0.79702032740871 137.327 > 5 23 Ba 0.00000000000000 0.50000000000000 0.79702032740871 137.327 > 5 24 Ba 0.50000000000000 0.50000000000000 0.79702032740871 137.327 > 5 25 Ba 0.25000000000000 0.25000000000000 0.70297967259129 137.327 > 9 26 Ba 0.75000000000000 0.25000000000000 0.70297967259129 137.327 > 9 27 Ba 0.25000000000000 0.75000000000000 0.70297967259129 137.327 > 9 28 Ba 0.75000000000000 0.75000000000000 0.70297967259129 137.327 > 9 29 Ba 0.00000000000000 0.00000000000000 0.93127739830270 137.327 > 13 30 Ba 0.50000000000000 0.00000000000000 0.93127739830270 137.327 > 13 31 Ba 0.00000000000000 0.50000000000000 0.93127739830270 137.327 > 13 32 Ba 0.50000000000000 0.50000000000000 0.93127739830270 137.327 > 13 33 Sn 0.25000000000000 0.25000000000000 0.00000000000000 118.710 > 33 34 Sn 0.75000000000000 0.25000000000000 0.00000000000000 118.710 > 33 35 Sn 0.25000000000000 0.75000000000000 0.00000000000000 118.710 > 33 36 Sn 0.75000000000000 0.75000000000000 0.00000000000000 118.710 > 33 37 Sn 0.25000000000000 0.25000000000000 0.13907842393465 118.710 > 37 38 Sn 0.75000000000000 0.25000000000000 0.13907842393465 118.710 > 37 39 Sn 0.25000000000000 0.75000000000000 0.13907842393465 118.710 > 37 40 Sn 0.75000000000000 0.75000000000000 0.13907842393465 118.710 > 37 41 Sn 0.00000000000000 0.00000000000000 0.36092157606535 118.710 > 41 42 Sn 0.50000000000000 0.00000000000000 0.36092157606535 118.710 > 41 43 Sn 0.00000000000000 0.50000000000000 0.36092157606535 118.710 > 41 44 Sn 0.50000000000000 0.50000000000000 0.36092157606535 118.710 > 41 45 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 33 46 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 33 47 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 33 48 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 33 49 Sn 0.00000000000000 0.00000000000000 0.63907842393465 118.710 > 37 50 Sn 0.50000000000000 0.00000000000000 0.63907842393465 118.710 > 37 51 Sn 0.00000000000000 0.50000000000000 0.63907842393465 118.710 > 37 52 Sn 0.50000000000000 0.50000000000000 0.63907842393465 118.710 > 37 53 Sn 0.25000000000000 0.25000000000000 0.86092157606535 118.710 > 41 54 Sn 0.75000000000000 0.25000000000000 0.86092157606535 118.710 > 41 55 Sn 0.25000000000000 0.75000000000000 0.86092157606535 118.710 > 41 56 Sn 0.75000000000000 0.75000000000000 0.86092157606535 118.710 > 41 57 O 0.25000000000000 0.25000000000000 0.06934230061284 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.06934230061284 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.06934230061284 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.06934230061284 15.999 > 57 61 O 0.25000000000000 0.25000000000000 0.20838787987342 15.999 > 61 62 O 0.75000000000000 0.25000000000000 0.20838787987342 15.999 > 61 63 O 0.25000000000000 0.75000000000000 0.20838787987342 15.999 > 61 64 O 0.75000000000000 0.75000000000000 0.20838787987342 15.999 > 61 65 O 0.00000000000000 0.00000000000000 0.29161212012658 15.999 > 65 66 O 0.50000000000000 0.00000000000000 0.29161212012658 15.999 > 65 67 O 0.00000000000000 0.50000000000000 0.29161212012658 15.999 > 65 68 O 0.50000000000000 0.50000000000000 0.29161212012658 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.43065769938716 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.43065769938716 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.43065769938716 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.43065769938716 15.999 > 69 73 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 73 76 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 73 77 O 0.25000000000000 0.00000000000000 0.36189517430324 15.999 > 77 78 O 0.75000000000000 0.00000000000000 0.36189517430324 15.999 > 77 79 O 0.25000000000000 0.50000000000000 0.36189517430324 15.999 > 77 80 O 0.75000000000000 0.50000000000000 0.36189517430324 15.999 > 77 81 O 0.00000000000000 0.25000000000000 0.13810482569676 15.999 > 81 82 O 0.50000000000000 0.25000000000000 0.13810482569676 15.999 > 81 83 O 0.00000000000000 0.75000000000000 0.13810482569676 15.999 > 81 84 O 0.50000000000000 0.75000000000000 0.13810482569676 15.999 > 81 85 O 0.25000000000000 0.00000000000000 0.13810482569676 15.999 > 85 86 O 0.75000000000000 0.00000000000000 0.13810482569676 15.999 > 85 87 O 0.25000000000000 0.50000000000000 0.13810482569676 15.999 > 85 88 O 0.75000000000000 0.50000000000000 0.13810482569676 15.999 > 85 89 O 0.00000000000000 0.25000000000000 0.36189517430324 15.999 > 89 90 O 0.50000000000000 0.25000000000000 0.36189517430324 15.999 > 89 91 O 0.00000000000000 0.75000000000000 0.36189517430324 15.999 > 89 92 O 0.50000000000000 0.75000000000000 0.36189517430324 15.999 > 89 93 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 93 94 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 93 95 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 93 96 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 93 97 O 0.00000000000000 0.00000000000000 0.56934230061284 15.999 > 57 98 O 0.50000000000000 0.00000000000000 0.56934230061284 15.999 > 57 99 O 0.00000000000000 0.50000000000000 0.56934230061284 15.999 > 57 100 O 0.50000000000000 0.50000000000000 0.56934230061284 15.999 > 57 101 O 0.00000000000000 0.00000000000000 0.70838787987342 15.999 > 61 102 O 0.50000000000000 0.00000000000000 0.70838787987342 15.999 > 61 103 O 0.00000000000000 0.50000000000000 0.70838787987342 15.999 > 61 104 O 0.50000000000000 0.50000000000000 0.70838787987342 15.999 > 61 105 O 0.25000000000000 0.25000000000000 0.79161212012658 15.999 > 65 106 O 0.75000000000000 0.25000000000000 0.79161212012658 15.999 > 65 107 O 0.25000000000000 0.75000000000000 0.79161212012658 15.999 > 65 108 O 0.75000000000000 0.75000000000000 0.79161212012658 15.999 > 65 109 O 0.25000000000000 0.25000000000000 0.93065769938716 15.999 > 69 110 O 0.75000000000000 0.25000000000000 0.93065769938716 15.999 > 69 111 O 0.25000000000000 0.75000000000000 0.93065769938716 15.999 > 69 112 O 0.75000000000000 0.75000000000000 0.93065769938716 15.999 > 69 113 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 73 114 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 73 115 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 73 116 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 73 117 O 0.00000000000000 0.25000000000000 0.86189517430324 15.999 > 77 118 O 0.50000000000000 0.25000000000000 0.86189517430324 15.999 > 77 119 O 0.00000000000000 0.75000000000000 0.86189517430324 15.999 > 77 120 O 0.50000000000000 0.75000000000000 0.86189517430324 15.999 > 77 121 O 0.25000000000000 0.00000000000000 0.63810482569676 15.999 > 81 122 O 0.75000000000000 0.00000000000000 0.63810482569676 15.999 > 81 123 O 0.25000000000000 0.50000000000000 0.63810482569676 15.999 > 81 124 O 0.75000000000000 0.50000000000000 0.63810482569676 15.999 > 81 125 O 0.00000000000000 0.25000000000000 0.63810482569676 15.999 > 85 126 O 0.50000000000000 0.25000000000000 0.63810482569676 15.999 > 85 127 O 0.00000000000000 0.75000000000000 0.63810482569676 15.999 > 85 128 O 0.50000000000000 0.75000000000000 0.63810482569676 15.999 > 85 129 O 0.25000000000000 0.00000000000000 0.86189517430324 15.999 > 89 130 O 0.75000000000000 0.00000000000000 0.86189517430324 15.999 > 89 131 O 0.25000000000000 0.50000000000000 0.86189517430324 15.999 > 89 132 O 0.75000000000000 0.50000000000000 0.86189517430324 15.999 > 89 133 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 93 134 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 93 135 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 93 136 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7116736 0.0000000 0.0000000 0.0000000 4.7116736 0.0000000 0.0000000 0.0000000 4.6949522 -------------------------- Born effective charges -------------------------- 1 Ba 2.7573221 0.0000000 0.0000000 0.0000000 2.7573221 0.0000000 0.0000000 0.0000000 2.6471938 2 Ba 2.5558602 0.0000000 0.0000000 0.0000000 2.5558602 0.0000000 0.0000000 0.0000000 2.9932850 3 Ba 2.5558602 0.0000000 0.0000000 0.0000000 2.5558602 0.0000000 0.0000000 0.0000000 2.9932850 4 Ba 2.7573221 0.0000000 0.0000000 0.0000000 2.7573221 0.0000000 0.0000000 0.0000000 2.6471938 5 Sn 4.4002772 0.0000000 0.0000000 0.0000000 4.4002772 0.0000000 0.0000000 0.0000000 4.1680190 6 Sn 4.3963348 0.0000000 0.0000000 0.0000000 4.3963348 0.0000000 0.0000000 0.0000000 3.9376616 7 Sn 4.3963348 0.0000000 0.0000000 0.0000000 4.3963348 0.0000000 0.0000000 0.0000000 3.9376616 8 O -1.8557908 0.0000000 0.0000000 0.0000000 -1.8557908 0.0000000 0.0000000 0.0000000 -3.2725743 9 O -2.1081555 0.0000000 0.0000000 0.0000000 -2.1081555 0.0000000 0.0000000 0.0000000 -2.9212450 10 O -2.1081555 0.0000000 0.0000000 0.0000000 -2.1081555 0.0000000 0.0000000 0.0000000 -2.9212450 11 O -1.8557908 0.0000000 0.0000000 0.0000000 -1.8557908 0.0000000 0.0000000 0.0000000 -3.2725743 12 O -1.8861197 0.0000000 0.0000000 0.0000000 -3.4142531 0.0000000 0.0000000 0.0000000 -1.7861891 13 O -3.3312182 0.0000000 0.0000000 0.0000000 -1.9643047 0.0000000 0.0000000 0.0000000 -1.8410708 14 O -3.3312182 0.0000000 0.0000000 0.0000000 -1.9643047 0.0000000 0.0000000 0.0000000 -1.8410708 15 O -1.9643047 0.0000000 0.0000000 0.0000000 -3.3312182 0.0000000 0.0000000 0.0000000 -1.8410708 16 O -1.9643047 0.0000000 0.0000000 0.0000000 -3.3312182 0.0000000 0.0000000 0.0000000 -1.8410708 17 O -3.4142531 0.0000000 0.0000000 0.0000000 -1.8861197 0.0000000 0.0000000 0.0000000 -1.7861891 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000019 (xzx) -0.00000019 (xzx) -0.00000019 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 2 2 0 ] 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: 0.65, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/77) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 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 1.734 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.262 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.555 ( 0.000 0.000 0.000) 0.000 6.555 ( 0.000 0.000 0.000) 0.000 6.639 ( 0.000 0.000 0.000) 0.000 6.813 ( 0.000 0.000 0.000) 0.000 6.813 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 7.216 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 8.694 ( 0.000 0.000 0.000) 0.000 11.761 ( 0.000 0.000 0.000) 0.000 11.965 ( 0.000 0.000 0.000) 0.000 16.215 ( 0.000 0.000 0.000) 0.000 16.385 ( 0.000 0.000 0.000) 0.000 17.894 ( 0.000 0.000 0.000) 0.000 17.894 ( 0.000 0.000 0.000) 0.000 18.108 ( 0.000 0.000 0.000) 0.000 18.108 ( 0.000 0.000 0.000) 0.000 18.115 ( 0.000 0.000 0.000) 0.000 18.115 ( 0.000 0.000 0.000) 0.000 19.688 ( 0.000 0.000 0.000) 0.000 20.397 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/77) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( -0.000 -0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 -0.000) 0.000 2.819 ( -0.000 -0.000 0.000) 0.000 2.926 ( 0.000 0.000 -0.000) 0.000 3.012 ( 0.000 -0.000 0.000) 0.000 3.186 ( 0.000 -0.000 0.000) 0.000 3.235 ( -0.000 0.000 -0.000) 0.000 3.347 ( 0.000 -0.000 0.000) 0.000 3.408 ( 0.000 0.000 -0.000) 0.000 3.728 ( 0.000 0.000 -0.000) 0.000 4.004 ( 0.000 -0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 -0.000 0.000) 0.000 4.411 ( 0.000 -0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 -0.000 0.000) 0.000 5.673 ( 0.000 0.000 -0.000) 0.000 6.061 ( 0.000 -0.000 0.000) 0.000 6.443 ( 0.000 -0.000 0.000) 0.000 6.624 ( 0.000 -0.000 0.000) 0.000 6.825 ( 0.000 0.000 0.000) 0.000 7.093 ( 0.000 0.000 0.000) 0.000 7.162 ( -0.000 0.000 -0.000) 0.000 7.224 ( 0.000 0.000 -0.000) 0.000 7.339 ( 0.000 -0.000 0.000) 0.000 7.370 ( 0.000 0.000 -0.000) 0.000 7.469 ( 0.000 -0.000 0.000) 0.000 7.522 ( 0.000 0.000 -0.000) 0.000 7.671 ( 0.000 -0.000 0.000) 0.000 7.775 ( 0.000 0.000 -0.000) 0.000 8.117 ( 0.000 -0.000 0.000) 0.000 8.330 ( 0.000 0.000 -0.000) 0.000 8.718 ( 0.000 -0.000 0.000) 0.000 8.884 ( 0.000 0.000 0.000) 0.000 10.813 ( -0.000 -0.000 0.000) 0.000 10.846 ( 0.000 0.000 0.000) 0.000 11.386 ( 0.000 -0.000 0.000) 0.000 11.632 ( 0.000 0.000 0.000) 0.000 13.874 ( 0.000 -0.000 0.000) 0.000 14.415 ( 0.000 -0.000 0.000) 0.000 15.407 ( 0.000 -0.000 0.000) 0.000 17.032 ( 0.000 0.000 -0.000) 0.000 18.053 ( 0.000 0.000 0.000) 0.000 18.222 ( 0.000 0.000 0.000) 0.000 18.242 ( 0.000 0.000 0.000) 0.000 19.910 ( 0.000 0.000 0.000) 0.000 20.528 ( 0.000 -0.000 0.000) 0.000 21.028 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/77) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 21.792 21.792 0.000) 30.819 0.989 ( 23.737 23.737 0.000) 33.570 1.620 ( 36.560 36.560 0.000) 51.703 1.949 ( 9.363 9.363 0.000) 13.241 2.015 ( 11.390 11.390 0.000) 16.108 2.149 ( 2.520 2.520 0.000) 3.563 2.225 ( 4.695 4.695 0.000) 6.640 2.675 ( -1.325 -1.325 0.000) 1.874 2.773 ( 2.963 2.963 0.000) 4.190 3.406 ( 2.383 2.383 0.000) 3.370 3.538 ( -1.818 -1.818 0.000) 2.571 3.822 ( -0.139 -0.139 0.000) 0.197 3.942 ( 8.975 8.975 0.000) 12.693 3.953 ( 8.524 8.524 0.000) 12.054 4.017 ( 9.111 9.111 0.000) 12.885 4.032 ( 12.273 12.273 0.000) 17.357 4.303 ( 5.204 5.204 0.000) 7.360 4.331 ( 1.998 1.998 0.000) 2.826 4.726 ( 8.345 8.345 0.000) 11.802 5.128 ( -3.225 -3.225 0.000) 4.561 5.989 ( -10.048 -10.048 0.000) 14.210 6.109 ( -11.120 -11.120 0.000) 15.726 6.172 ( -16.494 -16.494 0.000) 23.326 6.247 ( -0.078 -0.078 0.000) 0.110 6.427 ( -5.520 -5.520 0.000) 7.807 6.519 ( 11.126 11.126 0.000) 15.734 6.580 ( 3.772 3.772 0.000) 5.335 6.686 ( 4.743 4.743 0.000) 6.708 6.874 ( 1.484 1.484 0.000) 2.099 6.886 ( 2.943 2.943 0.000) 4.162 6.971 ( 3.409 3.409 0.000) 4.821 7.273 ( 8.039 8.039 0.000) 11.369 7.273 ( -1.738 -1.738 0.000) 2.458 7.615 ( 17.454 17.454 0.000) 24.683 7.721 ( 17.325 17.325 0.000) 24.501 7.721 ( 18.266 18.266 0.000) 25.832 8.067 ( 18.552 18.552 0.000) 26.236 8.798 ( 6.433 6.433 0.000) 9.097 11.106 ( 1.969 1.969 0.000) 2.785 11.622 ( -6.473 -6.473 0.000) 9.154 11.813 ( -7.108 -7.108 0.000) 10.052 15.894 ( -13.933 -13.933 0.000) 19.704 16.112 ( -12.287 -12.287 0.000) 17.376 17.525 ( -20.377 -20.377 0.000) 28.817 17.725 ( -8.573 -8.573 0.000) 12.124 17.847 ( -7.864 -7.864 0.000) 11.121 17.948 ( -8.247 -8.247 0.000) 11.664 17.949 ( -7.951 -7.951 0.000) 11.244 20.188 ( 17.900 17.900 0.000) 25.314 20.347 ( 5.980 5.980 0.000) 8.456 20.769 ( 13.547 13.547 0.000) 19.158 ======================= Grid point 4 (4/77) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( -6.250 1.902 0.212) 6.537 2.553 ( -0.140 1.133 -0.121) 1.148 2.637 ( -4.737 1.257 0.925) 4.987 2.648 ( -5.604 1.587 3.063) 6.580 2.702 ( -4.821 3.724 1.283) 6.225 2.808 ( -8.568 1.932 -1.251) 8.871 2.912 ( -1.949 1.109 1.897) 2.937 2.956 ( -4.391 3.501 2.963) 6.349 3.167 ( 1.755 -0.819 0.181) 1.945 3.260 ( 2.045 -4.227 7.872) 9.166 3.419 ( 15.181 -2.719 7.000) 16.936 3.499 ( 4.533 -2.744 -2.334) 5.790 3.773 ( 0.273 -0.159 5.757) 5.766 4.145 ( -0.484 11.665 -1.384) 11.757 4.204 ( -6.082 17.086 -2.209) 18.270 4.388 ( 5.721 3.851 5.758) 8.984 4.576 ( -3.297 16.654 0.373) 16.982 4.733 ( -7.414 6.096 6.953) 11.852 5.393 ( -1.286 4.314 -2.503) 5.151 5.651 ( -2.903 0.544 2.868) 4.117 5.917 ( 1.872 -17.744 1.024) 17.872 6.094 ( -7.669 -23.105 -0.042) 24.345 6.403 ( -11.331 -10.096 4.186) 15.743 6.505 ( -5.872 -22.009 -0.144) 22.779 6.671 ( -5.144 -22.555 -1.292) 23.170 7.017 ( -3.587 -16.780 1.533) 17.227 7.079 ( -3.497 -5.548 4.227) 7.802 7.227 ( -3.088 10.839 -0.589) 11.285 7.279 ( -3.518 -9.201 1.675) 9.992 7.493 ( -7.325 -0.024 0.767) 7.365 7.515 ( -8.159 -2.620 2.117) 8.827 7.754 ( 0.329 14.721 2.379) 14.915 7.907 ( -6.082 18.451 -0.289) 19.430 8.361 ( 0.231 17.625 5.927) 18.596 8.462 ( -5.562 14.769 1.505) 15.853 8.865 ( -2.012 13.496 6.557) 15.139 8.928 ( -8.232 12.005 1.470) 14.630 10.488 ( -17.033 -5.159 1.752) 17.883 10.915 ( 5.950 -7.645 3.029) 10.150 11.290 ( -1.835 -7.025 -1.509) 7.416 11.523 ( -4.704 -5.235 2.627) 7.512 14.016 ( 15.328 -1.901 8.641) 17.698 14.479 ( 8.586 -2.253 -0.548) 8.893 15.449 ( 6.177 -1.690 8.363) 10.533 17.004 ( 1.944 -5.224 7.091) 9.020 17.633 ( 0.134 -36.025 0.024) 36.025 17.872 ( -0.229 -32.281 0.086) 32.282 17.929 ( -0.466 -24.440 0.986) 24.464 20.217 ( 2.983 21.065 -0.438) 21.280 20.714 ( 1.013 14.441 2.136) 14.634 21.175 ( 0.120 12.122 2.924) 12.470 ======================= Grid point 5 (5/77) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 15.909 15.909 0.000) 22.499 1.867 ( 19.374 19.374 0.000) 27.399 2.273 ( 5.828 5.828 0.000) 8.242 2.363 ( 10.078 10.078 0.000) 14.253 2.457 ( 6.376 6.376 0.000) 9.017 2.482 ( 10.847 10.847 0.000) 15.340 2.644 ( 0.215 0.215 0.000) 0.305 2.862 ( 20.307 20.307 0.000) 28.719 2.928 ( 4.423 4.423 0.000) 6.255 3.318 ( -4.241 -4.241 0.000) 5.998 3.403 ( -4.362 -4.362 0.000) 6.168 3.818 ( 0.007 0.007 0.000) 0.010 4.393 ( 3.773 3.773 0.000) 5.336 4.396 ( 9.820 9.820 0.000) 13.887 4.407 ( 13.082 13.082 0.000) 18.500 4.446 ( 12.404 12.404 0.000) 17.541 4.732 ( 17.530 17.530 0.000) 24.791 4.807 ( 16.310 16.310 0.000) 23.065 4.892 ( 0.749 0.749 0.000) 1.059 5.329 ( 13.514 13.514 0.000) 19.112 5.417 ( -19.605 -19.605 0.000) 27.725 5.489 ( -15.377 -15.377 0.000) 21.746 5.678 ( -9.168 -9.168 0.000) 12.966 6.119 ( -7.218 -7.218 0.000) 10.208 6.286 ( -5.592 -5.592 0.000) 7.909 6.617 ( 0.376 0.376 0.000) 0.532 6.822 ( -5.113 -5.113 0.000) 7.231 6.859 ( 3.500 3.500 0.000) 4.950 6.930 ( -0.045 -0.045 0.000) 0.063 7.021 ( 3.609 3.609 0.000) 5.104 7.164 ( 17.361 17.361 0.000) 24.552 7.432 ( 10.771 10.771 0.000) 15.233 7.822 ( 15.231 15.231 0.000) 21.539 8.272 ( 8.732 8.732 0.000) 12.349 8.381 ( 18.669 18.669 0.000) 26.403 8.398 ( 15.313 15.313 0.000) 21.655 8.762 ( 15.166 15.166 0.000) 21.449 9.287 ( 15.949 15.949 0.000) 22.555 11.171 ( -0.629 -0.629 0.000) 0.890 11.300 ( -7.698 -7.698 0.000) 10.886 11.447 ( -10.473 -10.473 0.000) 14.811 15.291 ( -14.468 -14.468 0.000) 20.461 15.504 ( -17.135 -17.135 0.000) 24.233 16.702 ( -18.497 -18.497 0.000) 26.159 17.189 ( -18.224 -18.224 0.000) 25.773 17.456 ( -16.157 -16.157 0.000) 22.849 17.466 ( -16.086 -16.086 0.000) 22.750 17.612 ( -4.170 -4.170 0.000) 5.898 20.625 ( 7.012 7.012 0.000) 9.917 20.817 ( 12.405 12.405 0.000) 17.543 21.272 ( 10.458 10.458 0.000) 14.789 ======================= Grid point 6 (6/77) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -10.196 5.193 -1.679) 11.564 2.484 ( -10.966 5.564 4.761) 13.186 2.538 ( -8.123 5.574 7.139) 12.166 2.623 ( -8.163 4.506 -0.698) 9.350 2.680 ( -3.918 3.635 0.109) 5.346 2.768 ( -3.728 6.694 -0.582) 7.684 2.872 ( -5.629 4.421 -0.510) 7.176 3.019 ( -1.220 5.329 3.487) 6.485 3.148 ( 0.056 -4.120 7.123) 8.228 3.184 ( -0.593 -2.433 3.522) 4.322 3.435 ( -1.593 -4.348 -6.363) 7.869 3.737 ( -0.465 -0.688 11.537) 11.567 3.838 ( 32.182 -3.877 11.263) 34.316 4.367 ( 1.045 8.890 1.585) 9.090 4.519 ( 0.108 9.871 -0.999) 9.922 4.641 ( -1.676 19.639 8.308) 21.389 4.732 ( -5.787 6.184 1.141) 8.546 4.799 ( -6.614 12.709 8.147) 16.481 5.367 ( -0.990 -26.509 3.867) 26.808 5.413 ( 0.575 -21.908 -1.099) 21.943 5.511 ( -8.825 -5.798 0.100) 10.560 5.658 ( -4.952 12.100 -1.277) 13.137 5.888 ( -7.272 -17.168 3.257) 18.927 5.928 ( 1.289 -23.428 4.791) 23.947 6.150 ( -11.442 -13.761 -0.779) 17.914 6.621 ( -2.824 -9.939 5.060) 11.505 6.952 ( -5.066 3.188 7.201) 9.364 7.106 ( -4.422 0.133 5.397) 6.979 7.169 ( -18.202 -3.990 0.927) 18.657 7.264 ( -14.633 2.419 2.500) 15.041 7.515 ( -4.534 21.930 1.647) 22.455 8.044 ( -9.351 14.712 1.148) 17.470 8.099 ( -5.901 18.063 2.514) 19.168 8.561 ( -10.144 10.702 2.778) 15.005 8.721 ( -1.940 16.928 5.358) 17.862 8.976 ( -11.992 13.544 2.103) 18.212 9.105 ( -4.009 13.799 5.887) 15.528 10.015 ( -19.053 -2.908 4.683) 19.835 10.815 ( 6.122 -12.564 6.647) 15.476 11.085 ( 0.004 -9.653 -0.750) 9.682 11.301 ( -4.401 -5.633 4.544) 8.470 14.348 ( 21.597 -4.809 14.751) 26.593 14.653 ( 15.048 -5.221 2.355) 16.101 15.621 ( 16.106 -2.071 11.711) 20.021 16.846 ( 6.724 -31.382 3.080) 32.241 16.861 ( 6.597 -31.829 3.191) 32.661 17.115 ( 3.513 -41.121 0.447) 41.273 17.461 ( -0.824 -15.163 8.254) 17.284 20.673 ( 1.798 16.449 0.070) 16.547 21.020 ( -0.620 13.236 2.539) 13.492 21.418 ( -1.557 11.525 4.626) 12.516 ======================= Grid point 7 (7/77) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 10.351 10.351 0.000) 14.638 2.502 ( 11.714 11.714 0.000) 16.567 2.532 ( 6.678 6.678 0.000) 9.445 2.700 ( 2.429 2.429 0.000) 3.435 2.705 ( 5.660 5.660 0.000) 8.005 2.710 ( 6.908 6.908 0.000) 9.769 2.847 ( 6.571 6.571 0.000) 9.293 3.096 ( 3.438 3.438 0.000) 4.862 3.173 ( -2.722 -2.722 0.000) 3.850 3.241 ( 1.348 1.348 0.000) 1.906 3.253 ( -1.962 -1.962 0.000) 2.775 3.850 ( 0.247 0.247 0.000) 0.349 4.489 ( -4.396 -4.396 0.000) 6.217 4.550 ( 3.585 3.585 0.000) 5.070 4.602 ( -19.952 -19.952 0.000) 28.217 4.728 ( -21.438 -21.438 0.000) 30.318 4.874 ( -0.100 -0.100 0.000) 0.141 4.889 ( 1.315 1.315 0.000) 1.860 4.921 ( 9.917 9.917 0.000) 14.024 5.305 ( -7.552 -7.552 0.000) 10.681 5.326 ( 9.440 9.440 0.000) 13.350 5.557 ( 17.622 17.622 0.000) 24.921 5.724 ( -11.416 -11.416 0.000) 16.145 5.829 ( -15.788 -15.788 0.000) 22.328 5.876 ( 9.957 9.957 0.000) 14.082 6.706 ( 6.988 6.988 0.000) 9.883 6.764 ( 5.923 5.923 0.000) 8.377 7.034 ( 6.051 6.051 0.000) 8.557 7.125 ( 8.777 8.777 0.000) 12.413 7.169 ( 4.390 4.390 0.000) 6.208 7.845 ( 15.852 15.852 0.000) 22.418 7.946 ( 13.147 13.147 0.000) 18.593 8.382 ( 12.094 12.094 0.000) 17.103 8.539 ( 5.225 5.225 0.000) 7.390 8.906 ( 9.748 9.748 0.000) 13.786 9.020 ( 12.480 12.480 0.000) 17.650 9.249 ( 8.912 8.912 0.000) 12.603 9.836 ( 9.463 9.463 0.000) 13.383 10.819 ( -11.864 -11.864 0.000) 16.778 11.016 ( -10.297 -10.297 0.000) 14.563 11.232 ( -0.642 -0.642 0.000) 0.909 14.781 ( -10.842 -10.842 0.000) 15.333 14.787 ( -17.757 -17.757 0.000) 25.112 16.102 ( -11.516 -11.516 0.000) 16.287 16.275 ( -26.752 -26.752 0.000) 37.833 16.665 ( -22.793 -22.793 0.000) 32.235 16.673 ( -22.904 -22.904 0.000) 32.391 17.480 ( -2.654 -2.654 0.000) 3.754 20.872 ( 5.055 5.055 0.000) 7.149 21.182 ( 6.107 6.107 0.000) 8.637 21.580 ( 4.885 4.885 0.000) 6.908 ======================= Grid point 8 (8/77) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -9.772 9.772 -3.739) 14.317 2.421 ( -10.878 10.878 5.063) 16.196 2.539 ( -7.857 7.857 9.549) 14.651 2.547 ( -8.931 8.931 0.453) 12.638 2.692 ( -2.369 2.369 0.502) 3.387 2.799 ( -6.642 6.642 5.263) 10.767 2.868 ( -5.132 5.132 -8.700) 11.330 3.071 ( -3.664 3.664 2.973) 5.975 3.084 ( 2.064 -2.064 9.267) 9.716 3.152 ( 0.822 -0.822 2.081) 2.384 3.363 ( 0.195 -0.195 -5.763) 5.769 3.730 ( -0.319 0.319 12.290) 12.298 4.401 ( 17.906 -17.906 8.859) 26.827 4.478 ( -6.319 6.319 7.728) 11.815 4.602 ( 6.813 -6.813 -1.185) 9.708 4.654 ( 13.866 -13.866 7.313) 20.929 4.740 ( 8.018 -8.018 10.271) 15.299 4.842 ( -6.553 6.553 3.700) 9.979 4.945 ( -6.560 6.560 -1.060) 9.338 5.309 ( -13.329 13.329 0.548) 18.858 5.324 ( 9.666 -9.666 -1.642) 13.768 5.540 ( -14.144 14.144 5.235) 20.676 5.679 ( 14.398 -14.398 4.378) 20.827 5.837 ( -10.051 10.051 2.587) 14.448 5.838 ( 13.079 -13.079 -0.822) 18.514 6.636 ( -8.511 8.511 6.535) 13.696 6.759 ( -6.039 6.039 0.449) 8.552 6.981 ( -7.924 7.924 6.018) 12.720 7.075 ( -8.531 8.531 4.524) 12.885 7.087 ( -5.299 5.299 7.975) 10.944 7.786 ( -14.987 14.987 5.299) 21.848 7.990 ( -13.441 13.441 -4.412) 19.514 8.325 ( -11.898 11.898 5.689) 17.763 8.501 ( -8.489 8.489 2.308) 12.226 8.902 ( -9.945 9.945 0.241) 14.066 8.980 ( -12.398 12.398 4.437) 18.086 9.215 ( -9.033 9.033 3.174) 13.163 9.757 ( -9.387 9.387 7.663) 15.328 10.735 ( 10.771 -10.771 9.192) 17.792 10.976 ( 5.833 -5.833 0.633) 8.273 11.190 ( 0.737 -0.737 5.223) 5.326 14.546 ( 13.270 -13.270 16.735) 25.144 14.779 ( 12.056 -12.056 6.131) 18.119 15.959 ( 10.358 -10.358 13.538) 19.947 16.275 ( 26.751 -26.751 -0.054) 37.832 16.665 ( 22.852 -22.852 0.044) 32.317 16.674 ( 22.852 -22.852 -0.118) 32.317 17.322 ( 1.046 -1.046 14.689) 14.764 20.867 ( -5.627 5.627 0.620) 7.982 21.156 ( -6.126 6.126 2.335) 8.973 21.524 ( -5.942 5.942 5.134) 9.847 ======================= Grid point 9 (9/77) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 5.394 5.394 0.000) 7.628 2.739 ( -1.163 -1.163 0.000) 1.645 2.783 ( 5.483 5.483 0.000) 7.754 2.805 ( 2.851 2.851 0.000) 4.032 2.881 ( 0.041 0.041 0.000) 0.057 2.892 ( 3.345 3.345 0.000) 4.730 3.020 ( 3.046 3.046 0.000) 4.307 3.049 ( -2.787 -2.787 0.000) 3.941 3.156 ( -0.982 -0.982 0.000) 1.388 3.263 ( 0.247 0.247 0.000) 0.350 3.268 ( -0.220 -0.220 0.000) 0.311 3.772 ( -20.850 -20.850 0.000) 29.487 3.773 ( -3.408 -3.408 0.000) 4.819 3.831 ( -15.672 -15.672 0.000) 22.164 4.080 ( -22.459 -22.459 0.000) 31.761 4.267 ( -14.644 -14.644 0.000) 20.710 4.755 ( 4.964 4.964 0.000) 7.020 4.798 ( -19.878 -19.878 0.000) 28.112 4.812 ( -3.293 -3.293 0.000) 4.657 4.840 ( -19.997 -19.997 0.000) 28.280 5.457 ( -1.651 -1.651 0.000) 2.334 5.514 ( 4.639 4.639 0.000) 6.560 5.716 ( 8.301 8.301 0.000) 11.740 6.028 ( 1.261 1.261 0.000) 1.783 6.130 ( 8.900 8.900 0.000) 12.587 7.211 ( 2.626 2.626 0.000) 3.714 7.227 ( 15.816 15.816 0.000) 22.367 7.235 ( 14.588 14.588 0.000) 20.631 7.521 ( 11.694 11.694 0.000) 16.537 7.532 ( 10.392 10.392 0.000) 14.696 8.419 ( 12.701 12.701 0.000) 17.962 8.425 ( 10.320 10.320 0.000) 14.594 8.710 ( 3.556 3.556 0.000) 5.029 8.779 ( 7.729 7.729 0.000) 10.930 9.189 ( 4.698 4.698 0.000) 6.644 9.360 ( 4.485 4.485 0.000) 6.343 9.489 ( 3.391 3.391 0.000) 4.796 9.958 ( -3.518 -3.518 0.000) 4.975 10.339 ( -11.220 -11.220 0.000) 15.868 10.702 ( -4.539 -4.539 0.000) 6.419 11.169 ( -2.342 -2.342 0.000) 3.312 14.141 ( -13.793 -13.793 0.000) 19.506 14.417 ( -7.266 -7.266 0.000) 10.276 15.116 ( -29.453 -29.453 0.000) 41.652 15.688 ( -24.592 -24.592 0.000) 34.778 15.692 ( -24.676 -24.676 0.000) 34.897 15.744 ( -6.692 -6.692 0.000) 9.463 17.390 ( -1.858 -1.858 0.000) 2.627 21.026 ( 2.639 2.639 0.000) 3.733 21.339 ( 2.103 2.103 0.000) 2.974 21.683 ( 0.632 0.632 0.000) 0.894 ======================= Grid point 11 (10/77) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -21.062 -21.062 0.000) 29.786 2.510 ( -14.781 -14.781 0.000) 20.904 2.662 ( -1.887 -1.887 0.000) 2.668 2.811 ( 0.065 0.065 0.000) 0.092 2.835 ( -17.268 -17.268 0.000) 24.421 2.928 ( 1.373 1.373 0.000) 1.942 2.972 ( -2.881 -2.881 0.000) 4.075 3.013 ( 1.266 1.266 0.000) 1.790 3.062 ( -7.511 -7.511 0.000) 10.622 3.135 ( 0.575 0.575 0.000) 0.814 3.229 ( -0.960 -0.960 0.000) 1.358 3.229 ( 1.788 1.788 0.000) 2.529 3.519 ( 0.862 0.862 0.000) 1.219 3.519 ( -2.099 -2.099 0.000) 2.968 3.655 ( -1.748 -1.748 0.000) 2.472 3.903 ( -7.680 -7.680 0.000) 10.861 3.929 ( -19.326 -19.326 0.000) 27.331 4.049 ( -15.401 -15.401 0.000) 21.780 4.647 ( -3.982 -3.982 0.000) 5.631 4.931 ( 3.484 3.484 0.000) 4.927 5.319 ( -3.988 -3.988 0.000) 5.640 5.725 ( 4.142 4.142 0.000) 5.858 6.005 ( 5.285 5.285 0.000) 7.475 6.048 ( 0.412 0.412 0.000) 0.583 6.330 ( 1.530 1.530 0.000) 2.164 7.297 ( 1.664 1.664 0.000) 2.353 7.768 ( 10.502 10.502 0.000) 14.852 7.781 ( 10.362 10.362 0.000) 14.654 7.889 ( 6.674 6.674 0.000) 9.439 7.913 ( 6.570 6.570 0.000) 9.291 8.751 ( 5.611 5.611 0.000) 7.936 8.848 ( 8.086 8.086 0.000) 11.435 8.851 ( 3.411 3.411 0.000) 4.824 9.011 ( 3.890 3.890 0.000) 5.501 9.316 ( 1.969 1.969 0.000) 2.785 9.419 ( -0.504 -0.504 0.000) 0.712 9.560 ( 0.636 0.636 0.000) 0.900 9.708 ( -6.329 -6.329 0.000) 8.950 9.983 ( -6.035 -6.035 0.000) 8.534 10.595 ( -1.772 -1.772 0.000) 2.506 11.066 ( -2.375 -2.375 0.000) 3.359 13.711 ( -7.347 -7.347 0.000) 10.390 14.060 ( -20.847 -20.847 0.000) 29.482 14.196 ( -3.697 -3.697 0.000) 5.229 14.817 ( -16.959 -16.959 0.000) 23.984 14.817 ( -17.032 -17.032 0.000) 24.087 15.546 ( -3.248 -3.248 0.000) 4.593 17.331 ( -1.027 -1.027 0.000) 1.453 21.094 ( 0.913 0.913 0.000) 1.291 21.382 ( 0.328 0.328 0.000) 0.464 21.670 ( -0.800 -0.800 0.000) 1.132 ======================= Grid point 13 (11/77) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.851 ( -0.000 -0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.526 ( -0.000 -0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 5.012 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 6.059 ( 0.000 0.000 0.000) 0.000 6.115 ( 0.000 0.000 0.000) 0.000 6.343 ( 0.000 0.000 0.000) 0.000 7.333 ( 0.000 0.000 0.000) 0.000 7.992 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 8.029 ( 0.000 0.000 0.000) 0.000 8.038 ( 0.000 0.000 0.000) 0.000 8.864 ( 0.000 0.000 0.000) 0.000 8.932 ( 0.000 0.000 0.000) 0.000 9.018 ( 0.000 0.000 0.000) 0.000 9.090 ( 0.000 0.000 0.000) 0.000 9.357 ( 0.000 0.000 0.000) 0.000 9.402 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 9.572 ( 0.000 0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 11.012 ( 0.000 0.000 0.000) 0.000 13.562 ( 0.000 0.000 0.000) 0.000 13.612 ( 0.000 0.000 0.000) 0.000 14.122 ( 0.000 0.000 0.000) 0.000 14.454 ( 0.000 0.000 0.000) 0.000 14.455 ( 0.000 0.000 0.000) 0.000 15.481 ( 0.000 0.000 0.000) 0.000 17.310 ( 0.000 0.000 0.000) 0.000 21.111 ( 0.000 0.000 0.000) 0.000 21.386 ( 0.000 0.000 0.000) 0.000 21.649 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 27 (12/77) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -32.668 -0.000 0.000) 32.668 0.707 ( -34.662 -0.000 0.000) 34.662 1.176 ( -56.068 -0.000 0.000) 56.068 1.833 ( -9.239 -0.000 0.000) 9.239 1.901 ( -14.461 -0.000 0.000) 14.461 2.138 ( -1.834 -0.000 0.000) 1.834 2.165 ( -4.002 -0.000 0.000) 4.002 2.704 ( 0.669 0.000 -0.000) 0.669 2.728 ( -1.831 -0.000 0.000) 1.831 3.369 ( -7.715 -0.000 0.000) 7.715 3.565 ( -0.709 -0.000 0.000) 0.709 3.759 ( -0.348 -0.000 0.000) 0.348 3.785 ( -1.009 -0.000 0.000) 1.009 3.860 ( -4.035 -0.000 0.000) 4.035 3.872 ( -3.260 -0.000 0.000) 3.260 3.974 ( -18.823 -0.000 0.000) 18.823 4.314 ( -1.428 -0.000 0.000) 1.428 4.363 ( -9.045 -0.000 0.000) 9.045 4.653 ( -12.904 -0.000 0.000) 12.904 5.172 ( 5.403 0.000 -0.000) 5.403 6.038 ( 22.181 0.000 -0.000) 22.181 6.222 ( -6.109 -0.000 0.000) 6.109 6.268 ( 16.390 0.000 -0.000) 16.390 6.338 ( -7.671 -0.000 0.000) 7.671 6.404 ( 6.193 0.000 -0.000) 6.193 6.554 ( 13.748 0.000 -0.000) 13.748 6.567 ( -5.421 -0.000 0.000) 5.421 6.607 ( -5.027 -0.000 0.000) 5.027 6.860 ( -4.555 -0.000 0.000) 4.555 6.883 ( -2.031 -0.000 0.000) 2.031 6.901 ( -15.089 -0.000 0.000) 15.089 7.243 ( -2.473 -0.000 0.000) 2.473 7.326 ( -12.595 -0.000 0.000) 12.595 7.363 ( -2.646 -0.000 0.000) 2.646 7.473 ( -22.001 -0.000 0.000) 22.001 7.528 ( -22.053 -0.000 0.000) 22.053 7.842 ( -23.911 -0.000 0.000) 23.911 8.743 ( -5.831 -0.000 0.000) 5.831 11.091 ( -2.949 -0.000 0.000) 2.949 11.691 ( 6.677 0.000 -0.000) 6.677 11.888 ( 7.322 0.000 -0.000) 7.322 16.038 ( 16.802 0.000 -0.000) 16.802 16.240 ( 13.724 0.000 -0.000) 13.724 17.664 ( 32.122 0.000 -0.000) 32.122 17.882 ( 16.704 0.000 -0.000) 16.704 17.905 ( -1.021 -0.000 0.000) 1.021 18.116 ( -0.742 -0.000 0.000) 0.742 18.123 ( -0.796 -0.000 0.000) 0.796 19.964 ( -21.219 -0.000 0.000) 21.219 20.218 ( 0.310 0.000 -0.000) 0.310 20.599 ( -15.380 -0.000 0.000) 15.380 ======================= Grid point 28 (13/77) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 6.574 0.000 0.235) 6.578 2.542 ( -0.617 -0.000 -0.027) 0.618 2.628 ( 5.841 0.000 -0.035) 5.841 2.637 ( 1.282 0.000 -0.010) 1.282 2.656 ( 10.264 0.000 -4.915) 11.380 2.786 ( 10.157 0.000 0.216) 10.159 2.900 ( 3.552 0.000 -2.397) 4.285 2.919 ( 5.031 0.000 -2.408) 5.577 3.179 ( -2.836 -0.000 0.073) 2.837 3.319 ( -3.408 0.000 -7.822) 8.532 3.450 ( -15.929 0.000 -6.916) 17.366 3.548 ( -8.435 0.000 -3.051) 8.969 3.734 ( -0.472 0.000 -1.042) 1.144 3.986 ( 1.666 -0.000 0.961) 1.923 4.047 ( 9.904 -0.000 3.840) 10.623 4.359 ( -6.249 0.000 -7.422) 9.702 4.374 ( 3.595 0.000 -0.235) 3.603 4.676 ( 7.894 0.000 -7.430) 10.841 5.358 ( 0.548 -0.000 3.081) 3.130 5.647 ( 3.053 0.000 -2.805) 4.146 6.088 ( -2.456 0.000 -0.931) 2.627 6.311 ( 12.910 0.000 -0.200) 12.912 6.493 ( 12.355 0.000 -5.189) 13.401 6.729 ( 9.276 0.000 0.560) 9.292 7.026 ( 6.145 -0.000 1.454) 6.314 7.144 ( 2.647 0.000 -1.443) 3.014 7.177 ( 4.121 0.000 -2.391) 4.764 7.299 ( 3.950 -0.000 2.582) 4.719 7.308 ( 6.044 -0.000 1.212) 6.165 7.426 ( 4.218 0.000 -0.508) 4.248 7.513 ( 1.096 0.000 -7.771) 7.848 7.637 ( 3.258 0.000 0.621) 3.317 7.742 ( 3.203 0.000 -0.374) 3.225 8.124 ( -0.382 0.000 -7.876) 7.885 8.265 ( 6.095 0.000 -1.765) 6.346 8.700 ( 2.121 0.000 -8.528) 8.788 8.783 ( 9.590 0.000 -1.750) 9.748 10.541 ( 18.289 0.000 -1.713) 18.369 10.993 ( -5.968 0.000 -2.910) 6.640 11.363 ( 2.068 -0.000 1.036) 2.313 11.578 ( 5.112 0.000 -2.572) 5.723 14.035 ( -15.438 0.000 -8.985) 17.863 14.503 ( -8.760 -0.000 0.896) 8.806 15.466 ( -5.972 0.000 -8.893) 10.712 17.046 ( -1.468 0.000 -7.940) 8.075 18.043 ( 1.052 0.000 -0.009) 1.052 18.214 ( 0.784 0.000 -0.076) 0.788 18.233 ( 0.804 0.000 0.131) 0.815 19.950 ( -3.672 -0.000 0.609) 3.722 20.542 ( -1.189 0.000 -2.529) 2.795 21.032 ( -0.102 0.000 -3.338) 3.339 ======================= Grid point 30 (14/77) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 0.000 0.844 0.000) 0.844 2.520 ( 0.000 2.006 0.000) 2.006 2.680 ( 0.000 2.810 0.000) 2.810 2.694 ( 0.000 0.423 0.000) 0.423 2.798 ( 0.000 -0.220 -0.000) 0.220 2.846 ( -0.000 2.405 0.000) 2.405 2.929 ( 0.000 0.195 -0.000) 0.195 3.033 ( 0.000 1.883 0.000) 1.883 3.161 ( 0.000 -1.482 0.000) 1.482 3.193 ( -0.000 -3.222 -0.000) 3.222 3.322 ( 0.000 -1.969 0.000) 1.969 3.426 ( 0.000 1.790 -0.000) 1.790 3.767 ( 0.000 0.274 0.000) 0.274 4.145 ( 0.000 9.554 0.000) 9.554 4.270 ( 0.000 14.444 -0.000) 14.444 4.330 ( 0.000 5.647 0.000) 5.647 4.610 ( 0.000 16.570 -0.000) 16.570 4.810 ( 0.000 5.307 0.000) 5.307 5.406 ( 0.000 5.190 0.000) 5.190 5.676 ( 0.000 0.307 -0.000) 0.307 5.897 ( 0.000 -17.150 0.000) 17.150 6.170 ( 0.000 -27.719 0.000) 27.719 6.514 ( 0.000 -16.220 0.000) 16.220 6.565 ( 0.000 -24.560 0.000) 24.560 6.734 ( 0.000 -17.364 0.000) 17.364 7.053 ( 0.000 -17.679 0.000) 17.679 7.114 ( 0.000 -6.037 0.000) 6.037 7.257 ( 0.000 10.378 -0.000) 10.378 7.315 ( 0.000 -9.805 0.000) 9.805 7.572 ( 0.000 2.908 -0.000) 2.908 7.612 ( 0.000 -1.200 -0.000) 1.200 7.739 ( 0.000 15.355 0.000) 15.355 7.969 ( 0.000 19.402 -0.000) 19.402 8.355 ( 0.000 17.602 0.000) 17.602 8.520 ( 0.000 14.439 -0.000) 14.439 8.881 ( 0.000 13.337 0.000) 13.337 9.016 ( 0.000 10.951 0.000) 10.951 10.741 ( -0.000 -7.059 0.000) 7.059 10.775 ( 0.000 -6.976 0.000) 6.976 11.311 ( 0.000 -7.242 0.000) 7.242 11.573 ( 0.000 -5.643 0.000) 5.643 13.856 ( 0.000 -1.805 0.000) 1.805 14.393 ( 0.000 -2.116 0.000) 2.116 15.389 ( 0.000 -1.928 0.000) 1.928 16.984 ( 0.000 -5.797 -0.000) 5.797 17.631 ( 0.000 -37.074 0.000) 37.074 17.875 ( 0.000 -32.798 0.000) 32.798 17.934 ( 0.000 -24.628 0.000) 24.628 20.185 ( 0.000 21.562 0.000) 21.562 20.702 ( 0.000 14.595 0.000) 14.595 21.171 ( 0.000 12.101 0.000) 12.101 ======================= Grid point 32 (15/77) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 11.535 24.042 0.000) 26.666 1.523 ( 13.441 27.544 0.000) 30.649 2.165 ( 8.696 11.612 0.000) 14.508 2.187 ( 2.742 8.694 0.000) 9.116 2.293 ( 7.031 14.499 0.000) 16.114 2.334 ( 5.438 5.898 0.000) 8.022 2.451 ( 17.593 35.161 0.000) 39.316 2.658 ( -1.497 -0.476 0.000) 1.571 2.838 ( 4.218 3.499 -0.000) 5.480 3.417 ( -5.392 -1.499 0.000) 5.596 3.499 ( -5.044 -2.128 0.000) 5.474 3.815 ( 0.397 -1.125 -0.000) 1.193 4.028 ( 17.450 2.681 -0.000) 17.655 4.030 ( 18.313 3.234 -0.000) 18.596 4.183 ( 13.987 8.009 -0.000) 16.118 4.391 ( 1.090 6.803 0.000) 6.890 4.512 ( 4.949 26.965 0.000) 27.416 4.696 ( -0.815 27.158 0.000) 27.170 4.855 ( 2.125 -0.353 -0.000) 2.154 5.186 ( 0.380 13.065 0.000) 13.070 5.448 ( 0.357 -34.550 -0.000) 34.552 5.865 ( -7.710 -10.482 -0.000) 13.012 6.065 ( -23.808 -1.365 0.000) 23.847 6.291 ( -8.959 4.049 0.000) 9.831 6.358 ( -2.122 -1.847 0.000) 2.814 6.656 ( -3.728 6.506 0.000) 7.498 6.773 ( 18.016 10.569 -0.000) 20.887 6.798 ( 3.088 6.349 0.000) 7.060 6.950 ( -3.199 5.972 0.000) 6.775 6.973 ( 0.423 5.434 0.000) 5.450 7.033 ( -9.029 4.141 0.000) 9.934 7.315 ( -0.923 6.118 0.000) 6.188 7.515 ( 14.069 13.163 -0.000) 19.267 7.969 ( 21.005 17.669 -0.000) 27.448 8.049 ( 12.353 11.973 -0.000) 17.204 8.104 ( 12.800 18.296 0.000) 22.329 8.455 ( 13.764 18.250 0.000) 22.858 9.062 ( 6.509 20.723 0.000) 21.721 11.171 ( -0.197 4.180 0.000) 4.185 11.455 ( -6.143 -9.250 -0.000) 11.104 11.627 ( -6.753 -10.590 -0.000) 12.560 15.521 ( -7.995 -21.637 -0.000) 23.067 15.771 ( -9.283 -21.271 -0.000) 23.208 16.892 ( -3.781 -35.771 -0.000) 35.970 17.580 ( -0.776 -13.003 -0.000) 13.027 17.653 ( -22.938 -1.283 0.000) 22.974 17.872 ( -22.379 -1.239 0.000) 22.413 17.917 ( -18.552 0.316 0.000) 18.554 20.404 ( 14.194 0.181 -0.000) 14.195 20.528 ( 14.522 13.912 -0.000) 20.110 21.030 ( 12.003 10.961 -0.000) 16.254 ======================= Grid point 33 (16/77) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( -4.492 2.607 1.544) 5.419 2.587 ( -0.197 2.119 -0.666) 2.229 2.684 ( -2.815 3.134 1.774) 4.571 2.696 ( -5.494 3.039 4.844) 7.930 2.795 ( -2.202 5.325 -0.767) 5.813 2.853 ( -5.659 2.313 -3.019) 6.818 2.938 ( 0.365 1.295 1.237) 1.828 3.044 ( -2.193 4.745 2.714) 5.890 3.150 ( -0.244 -0.959 4.107) 4.225 3.192 ( 1.313 -2.459 2.660) 3.853 3.354 ( 12.898 -3.442 7.289) 15.209 3.457 ( -1.013 -1.368 -5.462) 5.721 3.729 ( 1.260 -2.996 8.107) 8.735 4.283 ( 4.898 1.731 2.368) 5.709 4.537 ( -0.853 10.304 -1.087) 10.396 4.676 ( -1.901 25.253 2.345) 25.432 4.830 ( -3.727 4.584 -0.535) 5.933 4.929 ( -4.962 11.711 5.510) 13.861 5.370 ( 0.447 -34.725 2.756) 34.837 5.416 ( -0.921 -32.895 -0.443) 32.911 5.591 ( -0.699 0.926 1.977) 2.292 5.716 ( -1.208 11.124 0.078) 11.190 5.913 ( 1.013 -33.033 -0.012) 33.049 5.927 ( -1.485 -31.933 -0.784) 31.977 6.464 ( -13.373 -3.934 1.739) 14.048 6.672 ( -1.919 -12.173 2.680) 12.611 7.033 ( -2.867 2.380 3.770) 5.301 7.176 ( -2.503 -0.439 2.805) 3.785 7.494 ( -12.409 1.943 0.245) 12.562 7.532 ( -10.159 6.311 1.203) 12.020 7.583 ( -2.791 19.322 1.294) 19.566 8.080 ( 0.673 16.735 1.890) 16.855 8.283 ( -7.345 16.933 -0.575) 18.467 8.698 ( -1.856 13.733 2.963) 14.171 8.749 ( -3.001 13.840 2.086) 14.315 9.141 ( -2.206 12.552 3.687) 13.267 9.176 ( -5.501 11.472 1.686) 12.834 10.342 ( -13.316 -9.111 1.750) 16.229 10.696 ( 5.915 -13.700 3.597) 15.350 11.102 ( -1.209 -10.927 -2.867) 11.361 11.386 ( -3.537 -7.763 2.727) 8.956 13.962 ( 14.870 -3.315 7.684) 17.063 14.418 ( 8.082 -3.609 0.228) 8.855 15.392 ( 7.161 -4.372 6.800) 10.800 16.723 ( 4.132 -26.187 3.207) 26.704 16.783 ( 2.569 -45.167 0.325) 45.241 17.069 ( 1.322 -44.962 0.460) 44.984 17.475 ( -0.498 -14.889 4.373) 15.526 20.629 ( 1.989 18.080 -0.282) 18.191 21.015 ( 0.662 13.854 1.599) 13.962 21.426 ( 0.221 11.340 2.225) 11.558 ======================= Grid point 34 (17/77) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 9.237 15.545 0.000) 18.082 2.255 ( 11.978 18.307 0.000) 21.878 2.416 ( 4.679 8.205 0.000) 9.446 2.545 ( 8.501 7.459 -0.000) 11.309 2.578 ( 6.687 5.446 -0.000) 8.623 2.658 ( 2.279 2.623 0.000) 3.475 2.706 ( 6.596 9.643 0.000) 11.683 3.007 ( 5.100 3.174 -0.000) 6.007 3.186 ( 3.243 10.937 0.000) 11.408 3.248 ( -3.974 -2.730 0.000) 4.821 3.331 ( -5.299 -2.493 0.000) 5.856 3.827 ( 1.653 1.169 -0.000) 2.025 4.389 ( 12.453 -0.725 -0.000) 12.474 4.499 ( 12.399 1.140 -0.000) 12.451 4.587 ( 14.934 5.091 -0.000) 15.778 4.683 ( 8.461 7.960 -0.000) 11.616 4.705 ( 0.613 -33.219 -0.000) 33.225 4.852 ( 4.572 -2.131 -0.000) 5.045 5.154 ( 5.944 21.079 0.000) 21.901 5.319 ( 2.039 23.475 0.000) 23.564 5.454 ( -35.085 -0.873 0.000) 35.096 5.458 ( 5.580 -1.620 -0.000) 5.811 5.691 ( -3.179 11.797 0.000) 12.218 6.022 ( -17.006 -2.060 0.000) 17.131 6.143 ( -14.138 -7.856 0.000) 16.174 6.643 ( -4.482 1.338 0.000) 4.677 6.859 ( -10.037 10.374 0.000) 14.435 6.936 ( 2.211 4.241 0.000) 4.782 7.036 ( -0.063 9.401 0.000) 9.402 7.101 ( 2.466 4.309 0.000) 4.965 7.411 ( 23.407 8.051 -0.000) 24.753 7.730 ( 11.482 17.128 0.000) 20.620 8.069 ( 16.967 8.037 -0.000) 18.774 8.422 ( 8.132 7.625 -0.000) 11.147 8.650 ( 15.443 9.705 -0.000) 18.240 8.729 ( 15.944 15.312 -0.000) 22.106 9.025 ( 12.955 10.401 -0.000) 16.614 9.668 ( 6.702 20.580 0.000) 21.644 11.052 ( -10.549 -9.223 0.000) 14.013 11.239 ( -10.930 -9.376 0.000) 14.400 11.265 ( -2.644 2.710 0.000) 3.786 14.968 ( -7.562 -16.868 -0.000) 18.486 15.081 ( -11.657 -24.898 -0.000) 27.492 16.194 ( -2.692 -26.604 -0.000) 26.740 16.973 ( -35.879 -6.576 0.000) 36.476 17.142 ( -20.263 -14.092 0.000) 24.681 17.225 ( -32.220 -7.654 0.000) 33.116 17.579 ( -9.709 -1.049 0.000) 9.766 20.695 ( 12.888 0.548 -0.000) 12.900 20.996 ( 12.294 5.418 -0.000) 13.435 21.424 ( 10.548 4.613 -0.000) 11.512 ======================= Grid point 35 (18/77) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( -7.108 6.164 -1.467) 9.522 2.609 ( -6.965 6.430 4.016) 10.295 2.659 ( -4.202 6.143 5.013) 8.974 2.713 ( -4.321 4.016 1.949) 6.213 2.754 ( -6.239 3.742 -1.190) 7.372 2.898 ( -2.623 5.954 0.443) 6.521 2.955 ( -3.339 3.584 -2.799) 5.642 3.079 ( -1.990 -1.699 10.341) 10.667 3.115 ( -0.648 3.055 1.954) 3.684 3.147 ( -0.054 -2.000 -1.366) 2.423 3.378 ( -1.843 -1.004 -4.848) 5.283 3.717 ( 5.336 -1.569 11.052) 12.373 3.751 ( 29.129 -4.608 11.595) 31.689 4.393 ( 7.603 -14.114 0.145) 16.032 4.581 ( 2.336 -29.593 1.054) 29.704 4.603 ( 1.588 -6.494 2.272) 7.061 4.671 ( -0.974 -1.607 8.470) 8.676 4.832 ( 4.396 -17.361 0.197) 17.910 5.045 ( -5.835 3.891 4.937) 8.577 5.183 ( 3.567 1.001 0.978) 3.832 5.389 ( 11.374 -16.206 5.890) 20.657 5.469 ( 4.329 -6.644 -1.424) 8.057 5.624 ( -0.426 -0.006 -1.982) 2.027 5.945 ( -3.654 6.082 2.829) 7.638 6.018 ( -21.873 -1.136 3.373) 22.160 6.696 ( -1.843 19.372 3.020) 19.693 7.086 ( -3.756 6.607 4.117) 8.644 7.158 ( -23.759 2.108 1.254) 23.885 7.191 ( -5.521 10.604 5.427) 13.129 7.364 ( -16.508 6.614 2.641) 17.979 7.967 ( -4.986 21.907 3.584) 22.751 8.291 ( -13.621 9.871 -1.816) 16.919 8.446 ( -2.665 16.138 2.900) 16.611 8.710 ( -10.638 4.384 0.495) 11.517 9.017 ( -2.106 12.290 2.030) 12.634 9.197 ( -9.045 8.241 3.008) 12.601 9.338 ( -3.417 9.058 3.317) 10.233 9.957 ( -9.945 -2.585 5.359) 11.589 10.535 ( 8.769 -14.557 6.934) 18.354 10.896 ( 2.050 -8.438 -4.744) 9.895 11.198 ( -1.372 -4.314 4.546) 6.416 14.225 ( 17.991 -7.623 12.608) 23.254 14.536 ( 11.509 -6.360 2.717) 13.427 15.548 ( 22.049 -7.503 6.640) 24.219 16.033 ( 5.210 -36.274 3.671) 36.829 16.271 ( 15.850 -31.905 0.867) 35.636 16.316 ( 12.412 -36.466 0.032) 38.521 17.321 ( -0.396 -2.185 10.597) 10.827 20.923 ( -0.539 8.472 -0.137) 8.491 21.228 ( -1.553 7.324 2.072) 7.768 21.593 ( -1.374 5.826 3.295) 6.832 ======================= Grid point 36 (19/77) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 6.315 8.523 0.000) 10.608 2.672 ( 5.973 2.186 -0.000) 6.360 2.678 ( 4.879 7.588 0.000) 9.021 2.744 ( 3.186 4.020 0.000) 5.129 2.796 ( 5.762 3.149 -0.000) 6.566 2.825 ( 5.174 4.152 -0.000) 6.634 2.957 ( 2.936 4.028 0.000) 4.985 3.126 ( -4.283 -1.703 0.000) 4.609 3.134 ( 2.977 0.213 -0.000) 2.985 3.260 ( -0.444 0.554 0.000) 0.710 3.268 ( -0.791 3.245 0.000) 3.340 3.827 ( -1.853 -2.680 -0.000) 3.258 3.879 ( -4.093 -34.596 -0.000) 34.838 4.389 ( -9.909 -5.350 0.000) 11.261 4.608 ( -40.401 -3.470 0.000) 40.550 4.618 ( 6.201 2.144 -0.000) 6.561 4.689 ( -17.792 -11.486 0.000) 21.178 4.916 ( -10.226 -0.274 0.000) 10.230 5.084 ( 0.256 5.459 0.000) 5.465 5.191 ( 0.368 -3.326 -0.000) 3.346 5.455 ( -6.054 -1.023 0.000) 6.139 5.470 ( -2.947 -10.078 -0.000) 10.500 5.579 ( -10.592 -4.355 0.000) 11.452 5.974 ( 9.436 2.238 -0.000) 9.698 6.052 ( -1.583 22.732 0.000) 22.787 6.729 ( 17.539 0.939 -0.000) 17.564 7.127 ( 6.456 3.021 -0.000) 7.128 7.170 ( 2.033 23.753 0.000) 23.840 7.248 ( 9.029 4.288 -0.000) 9.996 7.393 ( 6.641 15.029 0.000) 16.430 8.000 ( 22.872 3.959 -0.000) 23.212 8.289 ( 9.011 16.340 0.000) 18.659 8.466 ( 15.504 -0.978 -0.000) 15.535 8.724 ( 3.247 10.631 0.000) 11.116 9.032 ( 10.674 2.847 -0.000) 11.047 9.228 ( 8.936 8.361 -0.000) 12.238 9.373 ( 8.059 3.472 -0.000) 8.776 10.019 ( -2.432 8.030 0.000) 8.390 10.601 ( -14.184 -9.468 0.000) 17.054 10.862 ( -10.860 -4.413 0.000) 11.722 11.236 ( -4.398 0.914 0.000) 4.492 14.375 ( -9.653 -22.362 -0.000) 24.356 14.549 ( -5.726 -11.543 -0.000) 12.885 15.612 ( -12.483 -23.673 -0.000) 26.763 16.076 ( -32.581 -5.998 0.000) 33.129 16.281 ( -32.563 -15.679 0.000) 36.141 16.317 ( -36.767 -11.643 0.000) 38.567 17.434 ( -3.014 -2.133 0.000) 3.693 20.920 ( 8.400 0.391 -0.000) 8.409 21.251 ( 7.058 1.194 -0.000) 7.158 21.629 ( 5.154 0.414 -0.000) 5.171 ======================= Grid point 38 (20/77) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( -6.215 -21.089 -0.000) 21.985 2.636 ( 2.791 3.279 0.000) 4.306 2.792 ( -1.444 -2.040 -0.000) 2.499 2.891 ( 3.036 4.709 0.000) 5.603 2.900 ( -6.379 1.366 0.000) 6.524 2.910 ( 2.948 -0.884 -0.000) 3.078 3.005 ( 2.245 -2.987 -0.000) 3.737 3.041 ( -2.876 1.832 0.000) 3.410 3.155 ( -0.094 1.963 0.000) 1.965 3.228 ( -6.988 -2.475 0.000) 7.413 3.252 ( -0.722 -1.722 -0.000) 1.867 3.473 ( 2.300 -1.699 -0.000) 2.859 3.650 ( -38.960 -16.029 0.000) 42.129 3.697 ( -4.808 -4.733 0.000) 6.747 3.759 ( -27.418 -1.917 0.000) 27.485 4.084 ( -10.059 -5.006 0.000) 11.236 4.446 ( -30.115 -13.017 0.000) 32.808 4.513 ( -29.053 -11.870 0.000) 31.384 4.750 ( -6.314 -2.932 0.000) 6.961 4.837 ( 5.150 2.593 -0.000) 5.766 5.372 ( -0.198 -5.133 -0.000) 5.137 5.647 ( 2.758 6.423 0.000) 6.990 5.758 ( 18.757 -0.723 -0.000) 18.771 6.047 ( 0.304 0.467 0.000) 0.557 6.342 ( -2.913 8.768 0.000) 9.240 7.244 ( 3.440 0.681 -0.000) 3.507 7.292 ( 28.585 2.274 -0.000) 28.675 7.624 ( 16.295 3.164 -0.000) 16.600 7.685 ( 5.323 16.640 0.000) 17.470 7.806 ( 6.172 10.589 0.000) 12.256 8.482 ( 19.103 1.424 -0.000) 19.156 8.699 ( 11.437 -1.363 -0.000) 11.518 8.718 ( 6.416 10.595 0.000) 12.387 8.954 ( 1.981 6.636 0.000) 6.926 9.222 ( 7.119 -0.777 -0.000) 7.161 9.424 ( 0.989 1.982 0.000) 2.215 9.514 ( 3.940 -0.562 -0.000) 3.980 9.901 ( -11.871 -1.520 0.000) 11.968 10.162 ( -11.835 -6.498 0.000) 13.502 10.671 ( -6.016 0.789 0.000) 6.068 11.137 ( -4.736 -1.042 0.000) 4.849 13.845 ( -6.004 -13.816 -0.000) 15.064 14.273 ( -3.795 -6.272 -0.000) 7.331 14.651 ( -34.783 -15.613 0.000) 38.127 15.318 ( -31.641 -11.965 0.000) 33.828 15.320 ( -31.975 -12.156 0.000) 34.207 15.659 ( -9.939 -3.027 0.000) 10.390 17.352 ( -1.187 -1.959 -0.000) 2.290 21.050 ( 4.005 0.248 -0.000) 4.013 21.354 ( 2.831 -0.188 -0.000) 2.837 21.674 ( 0.833 -1.016 -0.000) 1.314 ======================= Grid point 40 (21/77) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -14.004 -2.878 0.000) 14.296 2.390 ( -25.571 -1.192 0.000) 25.598 2.523 ( -31.691 0.832 0.000) 31.702 2.737 ( -2.722 1.530 0.000) 3.123 2.824 ( 1.374 1.070 -0.000) 1.742 2.910 ( -1.711 -3.188 -0.000) 3.618 2.939 ( 1.708 -0.526 -0.000) 1.787 3.021 ( 0.000 0.623 0.000) 0.623 3.058 ( -1.003 1.668 0.000) 1.946 3.136 ( 1.549 -0.922 -0.000) 1.803 3.174 ( -1.519 -3.284 -0.000) 3.618 3.275 ( 2.637 1.217 -0.000) 2.904 3.492 ( 0.789 -0.557 -0.000) 0.966 3.560 ( -2.618 2.601 0.000) 3.690 3.617 ( 0.916 -2.140 -0.000) 2.328 3.715 ( -22.090 -1.335 0.000) 22.130 3.807 ( -18.212 1.151 0.000) 18.248 3.919 ( -8.471 0.145 0.000) 8.472 4.589 ( -3.268 -1.743 0.000) 3.703 4.971 ( 3.916 0.498 -0.000) 3.948 5.238 ( -1.659 -3.638 -0.000) 3.998 5.794 ( 1.625 2.447 0.000) 2.937 6.020 ( 5.653 -0.501 -0.000) 5.675 6.087 ( 3.171 2.034 -0.000) 3.767 6.334 ( -1.237 -2.919 -0.000) 3.170 7.307 ( 2.500 -0.632 -0.000) 2.579 7.806 ( 18.080 -0.176 -0.000) 18.081 7.929 ( 10.124 -0.267 -0.000) 10.127 7.956 ( 3.670 -0.208 -0.000) 3.676 8.003 ( 2.995 -0.250 -0.000) 3.005 8.781 ( 9.258 -1.129 -0.000) 9.327 8.878 ( 6.069 0.221 -0.000) 6.073 8.956 ( 5.092 1.068 -0.000) 5.203 9.060 ( 2.108 -0.138 -0.000) 2.112 9.323 ( 4.085 0.033 -0.000) 4.085 9.411 ( -1.429 -1.132 0.000) 1.823 9.553 ( 1.813 -0.234 -0.000) 1.828 9.660 ( -8.776 0.758 0.000) 8.808 9.906 ( -4.750 -1.962 0.000) 5.139 10.592 ( -3.849 1.277 0.000) 4.055 11.038 ( -2.584 -0.569 0.000) 2.646 13.601 ( -3.067 -1.282 0.000) 3.324 13.859 ( -23.835 -0.087 0.000) 23.836 14.148 ( -2.158 -0.337 0.000) 2.184 14.648 ( -19.233 -0.083 0.000) 19.233 14.648 ( -19.136 0.080 0.000) 19.136 15.503 ( -2.467 -1.153 0.000) 2.723 17.309 ( 0.084 -1.200 -0.000) 1.203 21.102 ( 1.102 0.056 -0.000) 1.104 21.381 ( 0.667 -0.241 -0.000) 0.710 21.657 ( -0.551 -0.273 0.000) 0.615 ======================= Grid point 46 (22/77) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 2.950 -12.412 1.960) 12.908 2.400 ( 2.632 -15.891 -5.381) 16.983 2.450 ( 2.787 -10.231 -6.776) 12.584 2.543 ( 3.314 -11.887 -0.103) 12.341 2.606 ( 4.028 -2.993 0.565) 5.050 2.654 ( 3.566 -2.487 0.018) 4.347 2.788 ( 3.616 -7.166 -0.266) 8.031 2.921 ( 3.841 -1.914 -3.267) 5.394 3.223 ( -3.678 3.285 -3.815) 6.235 3.279 ( -6.198 -0.160 -8.201) 10.281 3.540 ( -6.111 -1.898 5.101) 8.184 3.750 ( -0.709 -2.785 -9.778) 10.192 3.900 ( -1.958 29.283 -11.123) 31.386 4.054 ( 20.114 -4.744 0.323) 20.669 4.141 ( 15.906 -1.037 2.305) 16.105 4.479 ( 15.562 -5.574 -1.186) 16.572 4.530 ( 8.053 -12.003 -13.616) 19.858 4.543 ( 3.077 8.107 -9.478) 12.846 5.355 ( 2.308 -2.895 2.432) 4.430 5.523 ( 1.249 -10.977 -0.430) 11.056 5.841 ( -10.806 -18.446 -0.822) 21.394 5.960 ( -18.628 1.699 -1.810) 18.793 6.095 ( -7.717 -16.551 -7.581) 19.773 6.350 ( -14.822 -8.307 -2.753) 17.212 6.563 ( -23.846 -5.382 2.896) 24.617 6.910 ( -13.166 -6.896 -3.279) 15.220 6.979 ( -4.563 -6.203 -6.961) 10.381 7.135 ( 11.294 -5.879 1.263) 12.795 7.179 ( -7.489 -6.138 -3.427) 10.272 7.308 ( -6.128 -10.220 -0.713) 11.938 7.324 ( -8.184 -10.016 -2.079) 13.100 7.732 ( 16.873 -6.328 -3.425) 18.343 7.736 ( 13.811 -6.786 -3.324) 15.743 8.292 ( 15.082 -9.323 -4.680) 18.338 8.362 ( 17.520 -2.411 -8.584) 19.658 8.680 ( 14.589 -14.829 -2.581) 20.962 8.812 ( 13.955 -4.759 -10.219) 17.939 10.066 ( -1.940 -24.933 -3.930) 25.315 11.016 ( -7.077 4.417 -6.545) 10.604 11.253 ( -6.320 -1.354 -2.289) 6.857 11.404 ( -4.083 -6.496 -4.314) 8.802 14.421 ( -2.406 23.069 -15.964) 28.157 14.739 ( -3.114 17.338 -1.665) 17.694 15.653 ( -1.085 14.772 -14.202) 20.520 17.066 ( -3.580 4.395 -12.937) 14.124 17.635 ( -33.172 0.102 -0.107) 33.172 17.867 ( -30.709 -0.321 -0.128) 30.711 17.916 ( -23.868 -0.775 -1.733) 23.943 20.289 ( 19.791 3.662 -0.098) 20.127 20.729 ( 14.072 0.009 -3.270) 14.447 21.162 ( 12.265 -1.819 -6.113) 13.824 ======================= Grid point 48 (23/77) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 8.994 -14.428 4.641) 17.624 2.193 ( 11.100 -17.001 -4.060) 20.706 2.361 ( 8.291 -9.586 -10.049) 16.174 2.398 ( 6.883 -11.740 -5.089) 14.529 2.643 ( 2.508 -2.729 -1.256) 3.914 2.657 ( 6.872 -5.880 -1.294) 9.136 2.756 ( 5.595 -5.972 8.076) 11.498 2.975 ( 5.464 -3.135 -3.670) 7.290 3.135 ( -2.076 -2.968 -5.645) 6.707 3.191 ( -3.326 1.382 -5.069) 6.219 3.375 ( -0.989 -3.996 5.226) 6.653 3.717 ( 0.589 -0.905 -11.647) 11.697 4.300 ( 10.180 -4.683 -10.619) 15.438 4.480 ( 8.878 6.540 -2.571) 11.323 4.548 ( 22.867 -6.469 -7.587) 24.946 4.587 ( 9.721 6.689 -3.110) 12.203 4.629 ( 3.730 15.136 -4.937) 16.352 4.750 ( 2.458 0.721 -8.655) 9.026 5.144 ( 3.994 -24.363 -0.346) 24.691 5.325 ( -0.709 -14.966 -3.344) 15.352 5.399 ( -34.114 -1.304 -4.281) 34.407 5.491 ( 12.806 -6.196 2.184) 14.393 5.659 ( -8.782 -5.985 -2.262) 10.866 5.984 ( -15.090 3.911 -4.071) 16.112 6.138 ( -15.248 4.854 -0.104) 16.003 6.568 ( -5.374 -2.485 -7.168) 9.297 6.834 ( 1.528 -6.767 -8.753) 11.169 6.858 ( -8.639 -9.089 -2.977) 12.888 6.998 ( -0.407 -8.198 -3.919) 9.096 7.022 ( 1.088 -6.104 -7.181) 9.487 7.391 ( 21.792 -8.275 -1.957) 23.392 7.749 ( 12.253 -16.424 2.147) 20.603 8.003 ( 18.209 -7.145 -6.228) 20.528 8.329 ( 10.266 -12.144 -7.102) 17.416 8.628 ( 16.495 -7.873 -3.174) 18.551 8.693 ( 16.407 -15.931 -3.066) 23.073 8.976 ( 14.457 -9.244 -4.575) 17.759 9.596 ( 6.446 -21.850 -7.171) 23.883 10.944 ( -9.439 6.572 -10.668) 15.687 11.117 ( -7.660 3.390 -8.543) 11.965 11.226 ( -2.694 -2.759 -5.129) 6.417 14.757 ( -8.007 18.276 -18.005) 26.875 15.000 ( -9.617 18.219 -9.571) 22.716 16.049 ( -2.089 25.780 -13.980) 29.401 16.962 ( -36.177 6.842 -0.893) 36.829 17.089 ( -13.266 14.696 -6.376) 20.799 17.226 ( -31.801 8.034 0.106) 32.800 17.444 ( -15.817 -0.860 -11.100) 19.343 20.675 ( 13.825 -2.463 -2.188) 14.212 20.972 ( 12.114 -4.596 -2.081) 13.123 21.345 ( 11.748 -6.033 -7.158) 15.021 ======================= Grid point 53 (24/77) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -28.650 -0.000 0.000) 28.650 1.379 ( -31.906 -0.000 0.000) 31.906 2.066 ( -12.883 -0.000 0.000) 12.883 2.153 ( -22.402 -0.000 0.000) 22.402 2.221 ( -15.830 -0.000 0.000) 15.830 2.268 ( -5.782 -0.000 0.000) 5.782 2.271 ( -29.557 -0.000 0.000) 29.557 2.684 ( 1.226 0.000 -0.000) 1.226 2.784 ( -3.561 -0.000 0.000) 3.561 3.492 ( -2.527 -0.000 0.000) 2.527 3.577 ( -0.033 -0.000 0.000) 0.033 3.766 ( -0.305 -0.000 0.000) 0.305 3.815 ( -1.990 -0.000 0.000) 1.990 3.900 ( -0.456 -0.000 0.000) 0.456 3.974 ( -7.052 -0.000 0.000) 7.052 4.371 ( -4.471 -0.000 0.000) 4.471 4.476 ( -29.244 -0.000 0.000) 29.244 4.710 ( -21.718 -0.000 0.000) 21.718 4.849 ( -2.454 -0.000 0.000) 2.454 5.208 ( -14.499 -0.000 0.000) 14.499 5.443 ( 34.077 0.000 -0.000) 34.077 5.947 ( 12.929 0.000 -0.000) 12.929 6.306 ( 3.940 0.000 -0.000) 3.940 6.392 ( -10.339 -0.000 0.000) 10.339 6.402 ( 2.787 0.000 -0.000) 2.787 6.565 ( -13.306 -0.000 0.000) 13.306 6.718 ( -9.261 -0.000 0.000) 9.261 6.746 ( -8.379 -0.000 0.000) 8.379 6.941 ( -3.649 -0.000 0.000) 3.649 6.986 ( -7.689 -0.000 0.000) 7.689 7.201 ( -14.492 -0.000 0.000) 14.492 7.315 ( -4.556 -0.000 0.000) 4.556 7.438 ( -4.772 -0.000 0.000) 4.772 7.655 ( -18.838 -0.000 0.000) 18.838 7.889 ( -15.080 -0.000 0.000) 15.080 7.957 ( -19.059 -0.000 0.000) 19.059 8.297 ( -20.119 -0.000 0.000) 20.119 9.002 ( -21.416 -0.000 0.000) 21.416 11.176 ( -5.267 -0.000 0.000) 5.267 11.520 ( 9.414 0.000 -0.000) 9.414 11.698 ( 10.737 0.000 -0.000) 10.737 15.602 ( 24.567 0.000 -0.000) 24.567 15.867 ( 22.967 0.000 -0.000) 22.967 16.925 ( 37.800 0.000 -0.000) 37.800 17.586 ( 11.891 0.000 -0.000) 11.891 17.934 ( -1.779 -0.000 0.000) 1.779 18.137 ( -1.292 -0.000 0.000) 1.292 18.145 ( -1.392 -0.000 0.000) 1.392 20.203 ( 1.778 0.000 -0.000) 1.778 20.352 ( -15.389 -0.000 0.000) 15.389 20.887 ( -11.747 -0.000 0.000) 11.747 ======================= Grid point 54 (25/77) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( 13.223 0.000 2.250) 13.413 2.375 ( 18.424 0.000 -6.402) 19.504 2.428 ( 10.791 0.000 -4.214) 11.584 2.502 ( 15.448 0.000 -3.884) 15.929 2.554 ( 2.437 -0.000 2.447) 3.454 2.624 ( -0.426 0.000 -0.361) 0.558 2.747 ( 7.875 0.000 -0.523) 7.893 2.881 ( 2.595 0.000 -3.001) 3.967 3.274 ( -5.534 0.000 -3.851) 6.742 3.364 ( -0.074 0.000 -8.751) 8.751 3.674 ( 1.014 -0.000 0.918) 1.368 3.744 ( -0.422 0.000 -1.591) 1.646 3.780 ( 10.963 0.000 -1.505) 11.066 3.928 ( -29.883 0.000 -11.563) 32.042 3.941 ( 2.733 -0.000 1.542) 3.139 4.270 ( 6.534 0.000 -0.458) 6.550 4.449 ( 9.656 0.000 -16.545) 19.156 4.532 ( -6.030 0.000 -8.933) 10.778 5.338 ( 1.760 -0.000 2.653) 3.183 5.513 ( 11.625 0.000 -0.465) 11.634 5.940 ( 23.236 0.000 -2.575) 23.379 6.130 ( 3.865 0.000 -3.051) 4.924 6.192 ( 10.780 0.000 -6.021) 12.347 6.491 ( 12.582 0.000 -2.256) 12.783 6.862 ( 9.795 -0.000 2.382) 10.080 7.020 ( 8.743 0.000 -5.138) 10.141 7.101 ( 3.974 0.000 -0.731) 4.040 7.136 ( 10.815 -0.000 2.537) 11.109 7.184 ( 7.279 -0.000 4.066) 8.337 7.307 ( 7.400 0.000 -1.041) 7.473 7.467 ( 3.787 0.000 -13.165) 13.699 7.548 ( 5.349 -0.000 1.133) 5.467 7.654 ( 5.352 0.000 -0.700) 5.398 8.078 ( 8.060 0.000 -7.521) 11.024 8.138 ( 3.621 0.000 -10.259) 10.879 8.497 ( 16.853 0.000 -3.782) 17.273 8.644 ( 5.040 0.000 -13.626) 14.528 10.086 ( 26.952 0.000 -3.748) 27.211 11.089 ( -3.839 0.000 -6.556) 7.597 11.319 ( 1.827 0.000 -3.288) 3.762 11.448 ( 7.208 0.000 -4.227) 8.356 14.445 ( -23.444 0.000 -16.350) 28.582 14.771 ( -18.152 -0.000 -1.326) 18.200 15.664 ( -14.475 0.000 -15.096) 20.914 17.094 ( -3.517 0.000 -14.440) 14.862 18.013 ( 1.811 0.000 -0.016) 1.811 18.192 ( 1.350 0.000 -0.143) 1.357 18.211 ( 1.382 0.000 0.243) 1.403 20.039 ( -4.590 -0.000 0.055) 4.590 20.561 ( -0.218 0.000 -3.878) 3.884 21.018 ( 1.970 0.000 -6.990) 7.262 ======================= Grid point 58 (26/77) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.000 -1.401 -0.000) 1.401 2.575 ( 0.000 3.256 0.000) 3.256 2.720 ( 0.000 2.322 0.000) 2.322 2.738 ( 0.000 1.225 -0.000) 1.225 2.819 ( 0.000 3.638 -0.000) 3.638 2.900 ( 0.000 2.629 0.000) 2.629 2.930 ( 0.000 -0.056 -0.000) 0.056 3.080 ( 0.000 2.763 0.000) 2.763 3.141 ( -0.000 -1.411 0.000) 1.411 3.155 ( 0.000 0.795 -0.000) 0.795 3.278 ( 0.000 -2.368 0.000) 2.368 3.472 ( 0.000 2.516 0.000) 2.516 3.709 ( 0.000 -4.581 0.000) 4.581 4.228 ( 0.000 0.243 0.000) 0.243 4.545 ( 0.000 11.552 0.000) 11.552 4.698 ( 0.000 24.578 -0.000) 24.578 4.870 ( 0.000 5.528 -0.000) 5.528 4.980 ( 0.000 10.372 0.000) 10.372 5.364 ( 0.000 -34.035 0.000) 34.035 5.429 ( 0.000 -43.301 0.000) 43.301 5.592 ( 0.000 4.568 0.000) 4.568 5.724 ( 0.000 11.010 -0.000) 11.010 5.901 ( 0.000 -37.259 0.000) 37.259 5.947 ( 0.000 -32.178 0.000) 32.178 6.604 ( 0.000 -3.228 0.000) 3.228 6.692 ( 0.000 -12.901 -0.000) 12.901 7.063 ( 0.000 1.969 0.000) 1.969 7.202 ( 0.000 -0.538 0.000) 0.538 7.593 ( 0.000 20.139 -0.000) 20.139 7.625 ( 0.000 3.862 -0.000) 3.862 7.661 ( 0.000 5.707 -0.000) 5.707 8.066 ( 0.000 16.646 0.000) 16.646 8.358 ( 0.000 17.453 -0.000) 17.453 8.700 ( 0.000 15.542 0.000) 15.542 8.793 ( 0.000 11.777 -0.000) 11.777 9.154 ( 0.000 12.521 0.000) 12.521 9.240 ( 0.000 10.101 0.000) 10.101 10.537 ( 0.000 -13.029 0.000) 13.029 10.577 ( 0.000 -12.187 0.000) 12.187 11.117 ( 0.000 -11.293 0.000) 11.293 11.425 ( 0.000 -8.516 0.000) 8.516 13.806 ( 0.000 -3.015 -0.000) 3.015 14.336 ( 0.000 -3.347 0.000) 3.347 15.322 ( 0.000 -5.296 0.000) 5.296 16.682 ( 0.000 -27.535 0.000) 27.535 16.757 ( 0.000 -46.598 0.000) 46.598 17.056 ( 0.000 -45.956 0.000) 45.956 17.480 ( 0.000 -14.803 0.000) 14.803 20.608 ( 0.000 18.607 0.000) 18.607 21.007 ( 0.000 14.059 0.000) 14.059 21.422 ( 0.000 11.275 0.000) 11.275 ======================= Grid point 60 (27/77) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 5.913 20.357 0.000) 21.198 2.053 ( 7.448 24.463 0.000) 25.572 2.350 ( 1.828 8.742 0.000) 8.931 2.387 ( 6.565 9.852 0.000) 11.839 2.452 ( 5.446 5.658 0.000) 7.853 2.566 ( 4.868 12.191 0.000) 13.127 2.653 ( 0.183 0.226 0.000) 0.290 2.907 ( 4.294 3.083 -0.000) 5.286 3.097 ( 4.776 26.114 0.000) 26.547 3.359 ( -6.717 -3.792 0.000) 7.714 3.454 ( -6.738 -2.193 0.000) 7.086 3.796 ( 1.416 -0.009 -0.000) 1.416 4.071 ( 17.705 0.150 -0.000) 17.706 4.073 ( 16.349 1.786 -0.000) 16.446 4.345 ( 16.067 7.824 -0.000) 17.871 4.532 ( 4.659 7.236 0.000) 8.606 4.723 ( -0.556 -34.753 -0.000) 34.758 4.765 ( 2.724 -5.465 -0.000) 6.106 5.086 ( 1.311 25.873 0.000) 25.906 5.229 ( 2.576 18.216 0.000) 18.397 5.481 ( -5.608 14.058 0.000) 15.135 5.825 ( -5.411 10.481 0.000) 11.795 6.033 ( -20.538 -2.062 0.000) 20.641 6.346 ( -5.763 0.722 0.000) 5.808 6.395 ( -19.093 6.002 0.000) 20.014 6.802 ( -9.197 7.572 0.000) 11.912 6.932 ( -0.148 6.650 0.000) 6.652 6.961 ( 15.808 8.453 -0.000) 17.926 7.094 ( -2.881 6.293 0.000) 6.921 7.108 ( -6.149 9.407 0.000) 11.238 7.157 ( -11.647 8.168 0.000) 14.225 7.500 ( 7.382 11.321 0.000) 13.515 7.738 ( 15.488 8.034 -0.000) 17.448 8.213 ( 11.462 6.197 -0.000) 13.030 8.295 ( 18.849 13.130 -0.000) 22.971 8.423 ( 13.150 14.228 0.000) 19.374 8.762 ( 11.819 11.787 -0.000) 16.692 9.575 ( 2.697 27.840 0.000) 27.970 11.214 ( -5.110 -4.317 0.000) 6.689 11.332 ( -3.592 1.759 0.000) 4.000 11.423 ( -6.793 -8.826 -0.000) 11.138 15.081 ( -3.761 -21.016 -0.000) 21.350 15.259 ( -6.065 -29.394 -0.000) 30.013 16.237 ( -1.574 -27.451 -0.000) 27.496 17.362 ( -3.823 -9.059 -0.000) 9.832 17.640 ( -28.805 -0.265 0.000) 28.807 17.863 ( -27.589 0.076 0.000) 27.590 17.927 ( -20.175 0.583 0.000) 20.183 20.369 ( 17.831 -3.282 -0.000) 18.131 20.721 ( 13.430 5.400 -0.000) 14.475 21.187 ( 11.469 4.618 -0.000) 12.364 ======================= Grid point 61 (28/77) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 3.023 0.042 4.120) 5.110 2.632 ( 0.802 2.340 -2.790) 3.729 2.739 ( -2.051 2.251 3.548) 4.675 2.774 ( -1.999 4.503 3.759) 6.197 2.879 ( -4.564 1.668 -1.643) 5.129 2.917 ( 0.181 4.363 -0.699) 4.422 2.960 ( 1.889 1.392 -1.959) 3.057 3.125 ( -0.921 2.317 0.323) 2.514 3.135 ( -1.040 -0.734 6.402) 6.528 3.145 ( -1.376 -2.024 -1.178) 2.717 3.299 ( 8.594 -1.422 6.373) 10.793 3.450 ( -4.084 0.598 -3.080) 5.150 3.677 ( 3.091 -2.049 7.247) 8.141 4.240 ( 6.647 -10.750 1.137) 12.690 4.515 ( 3.481 -40.079 0.639) 40.235 4.542 ( 1.649 -30.872 1.327) 30.944 4.730 ( -2.216 -0.905 -6.017) 6.476 4.775 ( 1.190 -10.294 8.457) 13.376 5.118 ( 0.178 -17.796 0.176) 17.797 5.147 ( 1.632 -25.098 0.087) 25.151 5.216 ( 2.419 4.017 9.616) 10.699 5.337 ( 5.738 3.052 -0.592) 6.526 5.683 ( -2.610 1.283 -3.609) 4.635 5.989 ( -1.450 6.205 1.051) 6.459 6.390 ( -13.335 -3.865 2.477) 14.104 6.733 ( -1.528 20.700 1.407) 20.804 7.138 ( -1.594 5.125 2.284) 5.833 7.285 ( -3.508 12.549 2.928) 13.355 7.569 ( -15.307 5.091 0.642) 16.145 7.660 ( -11.523 7.084 0.830) 13.552 8.032 ( -1.819 22.955 1.802) 23.097 8.403 ( 0.350 14.887 0.830) 14.914 8.571 ( -7.747 11.918 -0.866) 14.241 8.878 ( -5.547 5.225 0.559) 7.641 9.021 ( 0.757 12.164 2.234) 12.391 9.333 ( -4.009 6.197 1.625) 7.558 9.374 ( -1.132 8.164 2.278) 8.552 10.136 ( -7.449 -11.058 0.785) 13.356 10.389 ( 5.782 -15.990 5.044) 17.736 10.883 ( -0.265 -10.165 -4.273) 11.030 11.234 ( -1.823 -6.932 2.611) 7.628 13.886 ( 13.702 -4.197 6.299) 15.654 14.341 ( 7.224 -3.914 0.888) 8.264 15.215 ( 10.856 -16.811 3.531) 20.321 15.935 ( 4.274 -34.843 1.558) 35.139 16.036 ( 7.620 -37.918 0.850) 38.686 16.165 ( 3.615 -42.389 0.939) 42.554 17.329 ( -0.372 -2.582 5.503) 6.090 20.914 ( 0.869 10.205 -0.221) 10.244 21.237 ( 0.207 8.049 1.206) 8.141 21.599 ( 0.348 5.682 1.598) 5.913 ======================= Grid point 62 (29/77) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 5.261 11.541 0.000) 12.684 2.551 ( 5.441 8.349 0.000) 9.965 2.590 ( 3.801 8.492 0.000) 9.304 2.660 ( 5.087 6.419 0.000) 8.190 2.673 ( 6.050 4.236 -0.000) 7.386 2.717 ( 4.722 3.086 -0.000) 5.641 2.886 ( 4.108 7.320 0.000) 8.394 3.048 ( 5.176 0.826 -0.000) 5.242 3.201 ( -3.028 -1.929 0.000) 3.591 3.308 ( -4.743 1.971 0.000) 5.136 3.315 ( -3.790 0.987 0.000) 3.916 3.847 ( -0.207 -0.212 -0.000) 0.296 3.960 ( -3.768 -33.124 -0.000) 33.337 4.412 ( 12.698 0.559 -0.000) 12.711 4.476 ( 6.414 -2.939 -0.000) 7.055 4.669 ( 15.954 2.269 -0.000) 16.114 4.818 ( 8.416 0.018 -0.000) 8.416 4.882 ( 12.276 7.763 -0.000) 14.524 5.399 ( -16.715 0.407 0.000) 16.720 5.422 ( -34.391 -1.552 0.000) 34.426 5.511 ( -1.433 12.765 0.000) 12.845 5.629 ( 9.977 4.419 -0.000) 10.912 5.904 ( -20.754 2.767 0.000) 20.938 5.996 ( -24.118 -6.147 0.000) 24.889 6.139 ( -8.671 17.767 0.000) 19.770 6.675 ( -9.365 1.747 0.000) 9.526 7.020 ( 1.662 3.665 0.000) 4.024 7.163 ( 0.963 3.108 0.000) 3.253 7.176 ( -3.235 18.197 0.000) 18.482 7.292 ( 2.386 13.662 0.000) 13.869 7.533 ( 22.689 4.460 -0.000) 23.123 8.052 ( 14.573 14.098 -0.000) 20.276 8.138 ( 16.637 -0.157 -0.000) 16.637 8.595 ( 9.768 8.710 -0.000) 13.088 8.769 ( 15.227 2.266 -0.000) 15.394 9.000 ( 13.558 11.463 -0.000) 17.755 9.170 ( 11.937 4.051 -0.000) 12.605 10.064 ( -2.228 17.857 0.000) 17.995 10.877 ( -12.578 -7.820 0.000) 14.811 11.099 ( -11.749 -4.026 0.000) 12.419 11.339 ( -5.505 4.095 0.000) 6.861 14.537 ( -6.589 -27.580 -0.000) 28.356 14.646 ( -3.979 -14.322 -0.000) 14.864 15.744 ( -3.844 -17.888 -0.000) 18.297 16.861 ( -41.183 -4.717 0.000) 41.452 16.907 ( -25.877 -9.423 0.000) 27.539 17.120 ( -41.150 -3.333 0.000) 41.285 17.556 ( -11.489 -1.360 0.000) 11.569 20.672 ( 16.397 -2.239 -0.000) 16.549 21.049 ( 12.908 0.348 -0.000) 12.913 21.468 ( 10.749 0.187 -0.000) 10.750 ======================= Grid point 63 (30/77) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( -4.151 4.151 -0.250) 5.876 2.719 ( -2.631 2.631 3.136) 4.867 2.744 ( -1.295 1.295 0.542) 1.910 2.782 ( -3.700 3.700 4.764) 7.077 2.832 ( -3.739 3.739 -1.282) 5.441 2.993 ( -2.744 2.744 1.936) 4.337 3.004 ( -0.555 0.555 -6.700) 6.746 3.068 ( -0.837 0.837 7.305) 7.401 3.103 ( 1.309 -1.309 0.314) 1.877 3.143 ( 1.098 -1.098 1.331) 2.045 3.392 ( -1.754 1.754 -5.015) 5.595 3.581 ( 17.084 -17.084 19.521) 31.061 3.691 ( 2.058 -2.058 7.353) 7.908 3.784 ( 19.435 -19.435 -1.664) 27.536 4.091 ( 25.352 -25.352 -0.253) 35.854 4.476 ( 9.236 -9.236 -17.758) 22.044 4.541 ( 5.192 -5.192 19.735) 21.057 4.786 ( -5.381 5.381 3.167) 8.243 4.809 ( 19.515 -19.515 -1.353) 27.631 4.831 ( 20.431 -20.431 1.047) 28.912 5.309 ( -3.376 3.376 18.550) 19.155 5.573 ( -1.599 1.599 -11.401) 11.623 5.798 ( -9.059 9.059 -5.011) 13.756 5.971 ( -3.313 3.313 6.013) 7.623 6.085 ( -7.046 7.046 5.064) 11.177 7.172 ( -3.982 3.982 3.512) 6.637 7.207 ( -15.599 15.599 2.103) 22.161 7.234 ( -14.630 14.630 0.128) 20.690 7.497 ( -11.129 11.129 3.187) 16.058 7.507 ( -12.481 12.481 1.481) 17.713 8.336 ( -12.305 12.305 6.610) 18.614 8.474 ( -10.219 10.219 -5.068) 15.315 8.720 ( -7.857 7.857 6.067) 12.660 8.769 ( -5.164 5.164 -5.003) 8.852 9.199 ( -5.076 5.076 -0.854) 7.229 9.315 ( -4.374 4.374 4.876) 7.877 9.466 ( -3.775 3.775 2.180) 5.767 9.920 ( 0.947 -0.947 2.697) 3.011 10.264 ( 11.514 -11.514 7.325) 17.855 10.766 ( 4.419 -4.419 -6.397) 8.943 11.136 ( 1.801 -1.801 3.707) 4.497 14.035 ( 11.302 -11.302 9.286) 18.485 14.400 ( 7.080 -7.080 2.211) 10.254 15.117 ( 29.460 -29.460 -0.040) 41.662 15.663 ( 5.023 -5.023 7.646) 10.436 15.686 ( 24.597 -24.597 0.131) 34.785 15.695 ( 24.677 -24.677 -0.185) 34.900 17.304 ( 0.053 -0.053 7.967) 7.967 21.029 ( -2.631 2.631 -0.245) 3.729 21.322 ( -2.444 2.444 1.556) 3.791 21.660 ( -1.235 1.235 2.122) 2.749 ======================= Grid point 64 (31/77) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 3.913 5.208 0.000) 6.515 2.590 ( -1.274 -9.011 -0.000) 9.100 2.799 ( 5.131 1.949 -0.000) 5.488 2.806 ( -0.312 -0.683 -0.000) 0.751 2.853 ( 3.167 4.871 0.000) 5.810 2.888 ( 5.891 2.324 -0.000) 6.333 2.960 ( -0.146 -3.304 -0.000) 3.307 3.110 ( -3.732 -0.085 0.000) 3.733 3.129 ( 2.136 0.751 -0.000) 2.265 3.260 ( -0.476 -0.693 -0.000) 0.841 3.310 ( -1.828 -4.741 -0.000) 5.081 3.437 ( 1.137 -2.664 -0.000) 2.897 3.745 ( -2.796 -5.250 -0.000) 5.948 4.270 ( -7.658 -5.983 0.000) 9.718 4.520 ( -41.385 -4.534 0.000) 41.632 4.542 ( -41.214 -3.014 0.000) 41.324 4.654 ( 5.909 1.604 -0.000) 6.122 4.894 ( -8.488 -1.695 0.000) 8.656 5.117 ( -20.682 -1.873 0.000) 20.767 5.147 ( -23.600 -1.579 0.000) 23.653 5.313 ( 15.188 -5.079 -0.000) 16.015 5.331 ( -5.586 -5.616 -0.000) 7.921 5.637 ( -1.297 4.575 0.000) 4.756 6.000 ( 7.483 0.788 -0.000) 7.524 6.415 ( -3.677 12.297 0.000) 12.835 6.748 ( 19.706 0.729 -0.000) 19.719 7.161 ( 5.045 0.533 -0.000) 5.073 7.316 ( 11.850 2.070 -0.000) 12.029 7.576 ( 5.111 14.975 0.000) 15.823 7.669 ( 7.007 10.930 0.000) 12.983 8.048 ( 23.059 1.018 -0.000) 23.081 8.425 ( 15.222 -2.305 -0.000) 15.396 8.549 ( 10.765 9.177 -0.000) 14.146 8.894 ( 4.850 5.847 0.000) 7.597 9.035 ( 11.514 -1.837 -0.000) 11.659 9.355 ( 6.091 4.114 -0.000) 7.350 9.397 ( 7.812 -0.670 -0.000) 7.840 10.148 ( -11.938 4.997 0.000) 12.942 10.440 ( -15.039 -6.815 0.000) 16.511 10.841 ( -10.745 1.716 0.000) 10.881 11.257 ( -7.077 0.742 0.000) 7.116 13.956 ( -5.065 -17.335 -0.000) 18.060 14.348 ( -3.640 -7.642 -0.000) 8.464 15.251 ( -19.254 -12.413 0.000) 22.908 15.951 ( -34.131 -5.404 0.000) 34.556 16.045 ( -38.409 -7.891 0.000) 39.212 16.176 ( -41.571 -3.737 0.000) 41.739 17.388 ( -2.950 -2.493 0.000) 3.862 20.911 ( 10.232 -0.787 -0.000) 10.262 21.250 ( 7.853 -0.806 -0.000) 7.894 21.616 ( 5.367 -1.226 -0.000) 5.506 ======================= Grid point 66 (32/77) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( -11.843 -3.550 0.000) 12.364 2.695 ( 1.599 2.951 0.000) 3.357 2.756 ( -0.542 -1.692 -0.000) 1.777 2.875 ( 3.912 -1.793 -0.000) 4.303 2.898 ( -4.847 -1.309 0.000) 5.021 2.964 ( -3.324 -1.596 0.000) 3.687 2.979 ( -0.709 3.479 0.000) 3.551 3.079 ( -1.313 0.887 0.000) 1.585 3.158 ( -4.978 -2.076 0.000) 5.394 3.194 ( -2.944 -3.584 -0.000) 4.638 3.213 ( 2.634 0.696 -0.000) 2.724 3.478 ( -44.782 -0.284 0.000) 44.782 3.504 ( -1.641 2.953 0.000) 3.379 3.606 ( -1.242 -4.531 -0.000) 4.698 3.731 ( -23.183 -0.997 0.000) 23.204 4.053 ( -9.224 1.789 0.000) 9.396 4.308 ( -34.863 -0.217 0.000) 34.864 4.384 ( -32.603 -0.608 0.000) 32.609 4.697 ( -7.696 -2.150 0.000) 7.990 4.863 ( 6.489 0.107 -0.000) 6.490 5.263 ( -0.218 -5.513 -0.000) 5.517 5.751 ( 2.483 3.617 0.000) 4.387 5.751 ( 19.813 0.516 -0.000) 19.819 6.045 ( 1.161 -0.705 -0.000) 1.358 6.416 ( -5.755 -1.997 0.000) 6.091 7.240 ( 4.000 -1.076 -0.000) 4.143 7.313 ( 29.235 -0.297 -0.000) 29.237 7.648 ( 16.865 -0.866 -0.000) 16.887 7.855 ( 6.020 -0.324 -0.000) 6.029 7.914 ( 5.753 -0.296 -0.000) 5.760 8.484 ( 19.386 -1.144 -0.000) 19.420 8.684 ( 12.631 0.007 -0.000) 12.631 8.835 ( 7.289 0.879 -0.000) 7.342 9.022 ( 2.123 -0.071 -0.000) 2.124 9.198 ( 8.223 -0.764 -0.000) 8.258 9.435 ( -0.090 -1.017 -0.000) 1.020 9.493 ( 4.322 -0.823 -0.000) 4.400 9.908 ( -15.255 2.197 0.000) 15.412 10.058 ( -10.313 -4.491 0.000) 11.249 10.706 ( -7.562 2.316 0.000) 7.908 11.117 ( -5.362 -1.109 0.000) 5.476 13.669 ( -3.554 -2.369 0.000) 4.271 14.200 ( -2.929 -0.500 0.000) 2.971 14.491 ( -36.098 -0.374 0.000) 36.100 15.197 ( -34.194 -0.228 0.000) 34.195 15.200 ( -34.185 0.061 0.000) 34.185 15.609 ( -10.151 -2.030 0.000) 10.352 17.310 ( -0.317 -2.264 -0.000) 2.286 21.051 ( 4.419 0.103 -0.000) 4.420 21.346 ( 3.235 -0.464 -0.000) 3.268 21.657 ( 1.073 -0.549 -0.000) 1.205 ======================= Grid point 69 (33/77) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -17.987 17.987 0.000) 25.437 2.468 ( -12.354 12.354 0.000) 17.471 2.771 ( -1.169 1.169 0.000) 1.653 2.818 ( -23.290 23.290 0.000) 32.937 2.850 ( 0.194 -0.194 -0.000) 0.274 2.860 ( -0.547 0.547 0.000) 0.774 2.913 ( 1.664 -1.664 -0.000) 2.353 3.031 ( -0.953 0.953 0.000) 1.347 3.099 ( 2.177 -2.177 -0.000) 3.079 3.112 ( 2.403 -2.403 -0.000) 3.398 3.118 ( -6.583 6.583 0.000) 9.310 3.272 ( 1.446 -1.446 -0.000) 2.045 3.478 ( -0.157 0.157 0.000) 0.222 3.567 ( 2.887 -2.887 -0.000) 4.083 3.604 ( -1.472 1.472 0.000) 2.082 3.908 ( -19.776 19.776 0.000) 27.967 3.992 ( -6.713 6.713 0.000) 9.493 4.005 ( -17.869 17.869 0.000) 25.271 4.584 ( -1.563 1.563 0.000) 2.210 4.944 ( 3.324 -3.324 -0.000) 4.701 5.183 ( 1.816 -1.816 -0.000) 2.568 5.817 ( 0.187 -0.187 -0.000) 0.264 6.001 ( 2.140 -2.140 -0.000) 3.027 6.132 ( 0.489 -0.489 -0.000) 0.692 6.198 ( 6.858 -6.858 -0.000) 9.699 7.272 ( 2.773 -2.773 -0.000) 3.921 7.766 ( 10.852 -10.852 -0.000) 15.347 7.768 ( 10.582 -10.582 -0.000) 14.965 7.876 ( 7.758 -7.758 -0.000) 10.971 7.905 ( 6.613 -6.613 -0.000) 9.353 8.700 ( 7.970 -7.970 -0.000) 11.272 8.855 ( 3.763 -3.763 -0.000) 5.322 8.895 ( 6.028 -6.028 -0.000) 8.525 9.009 ( 3.657 -3.657 -0.000) 5.172 9.339 ( 0.742 -0.742 -0.000) 1.049 9.357 ( 2.289 -2.289 -0.000) 3.238 9.546 ( 1.381 -1.381 -0.000) 1.954 9.745 ( -8.499 8.499 0.000) 12.019 9.899 ( -1.299 1.299 0.000) 1.837 10.646 ( -4.165 4.165 0.000) 5.890 11.044 ( -1.236 1.236 0.000) 1.748 13.657 ( -4.725 4.725 0.000) 6.682 14.060 ( -20.860 20.860 0.000) 29.500 14.183 ( -3.062 3.062 0.000) 4.330 14.815 ( -16.921 16.921 0.000) 23.929 14.820 ( -17.089 17.089 0.000) 24.168 15.500 ( -1.054 1.054 0.000) 1.490 17.283 ( 1.250 -1.250 -0.000) 1.768 21.096 ( 0.816 -0.816 -0.000) 1.154 21.372 ( 0.784 -0.784 -0.000) 1.108 21.659 ( -0.250 0.250 0.000) 0.353 ======================= Grid point 75 (34/77) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 5.564 -19.057 5.168) 20.514 2.005 ( 7.014 -22.437 -2.450) 23.635 2.224 ( 4.877 -12.165 -12.062) 17.812 2.270 ( 5.663 -13.935 -8.070) 17.070 2.533 ( 4.510 -5.420 3.712) 7.968 2.607 ( 1.441 -3.322 1.619) 3.967 2.664 ( 2.963 -4.241 3.678) 6.348 2.867 ( 4.755 -3.196 -4.478) 7.272 3.138 ( 1.703 -18.734 2.418) 18.966 3.290 ( -6.143 2.151 -6.404) 9.131 3.423 ( -4.022 -3.710 -0.727) 5.520 3.722 ( -1.459 0.258 -8.781) 8.905 3.983 ( 18.509 -1.312 -4.849) 19.178 4.112 ( 16.083 -2.074 0.858) 16.239 4.270 ( 8.008 -10.610 -21.475) 25.256 4.343 ( 16.037 -7.319 -1.604) 17.701 4.610 ( -0.171 35.877 -10.529) 37.391 4.694 ( 1.714 5.354 -7.767) 9.588 5.109 ( -0.095 -24.473 2.885) 24.642 5.278 ( 4.455 -14.681 2.720) 15.582 5.389 ( -4.007 -21.792 -9.419) 24.076 5.823 ( -5.636 -5.825 -0.211) 8.108 6.006 ( -20.860 1.348 -2.760) 21.085 6.225 ( -7.699 -3.609 -8.610) 12.101 6.462 ( -17.299 -4.395 3.551) 18.198 6.750 ( -7.571 -8.645 -6.006) 12.966 6.839 ( -2.941 -7.554 -7.766) 11.226 6.998 ( 11.133 -7.559 1.705) 13.564 7.043 ( -4.974 -7.144 -5.222) 10.151 7.112 ( -8.352 -8.736 0.463) 12.095 7.141 ( -11.543 -7.764 -1.727) 14.018 7.501 ( 8.887 -11.758 0.068) 14.739 7.648 ( 15.716 -6.386 -8.870) 19.143 8.077 ( 13.967 -11.258 -10.456) 20.764 8.268 ( 18.433 -8.376 -4.755) 20.798 8.348 ( 16.298 -17.038 -5.902) 24.306 8.668 ( 14.542 -9.913 -8.908) 19.726 9.500 ( 3.131 -30.777 -6.823) 31.680 11.096 ( -5.347 3.367 -11.619) 13.226 11.250 ( -4.667 0.220 -12.243) 13.104 11.289 ( -3.267 -3.232 -6.918) 8.305 14.875 ( -3.837 21.755 -18.404) 28.753 15.154 ( -5.491 22.285 -11.220) 25.547 16.078 ( -0.966 28.225 -15.063) 32.008 17.190 ( -1.165 8.288 -16.238) 18.268 17.638 ( -29.028 0.189 -0.236) 29.029 17.862 ( -27.835 -0.034 -0.099) 27.835 17.900 ( -22.830 -0.745 -2.060) 22.935 20.332 ( 18.375 -0.492 -3.757) 18.762 20.697 ( 13.611 -3.405 -2.062) 14.181 21.083 ( 12.696 -6.450 -9.447) 17.089 ======================= Grid point 77 (35/77) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 15.037 -15.037 7.040) 22.401 1.835 ( 17.574 -17.574 -0.219) 24.854 2.163 ( 10.636 -10.636 -14.291) 20.749 2.170 ( 9.828 -9.828 -10.549) 17.449 2.505 ( 7.168 -7.168 2.816) 10.520 2.620 ( 1.000 -1.000 -2.554) 2.920 2.627 ( 6.482 -6.482 10.873) 14.222 2.897 ( 4.530 -4.530 -3.689) 7.392 2.938 ( 16.144 -16.144 7.191) 23.937 3.230 ( -1.930 1.930 -8.750) 9.166 3.353 ( -2.250 2.250 -3.388) 4.648 3.710 ( -0.194 0.194 -11.147) 11.151 4.184 ( 5.652 -5.652 -22.433) 23.815 4.376 ( 10.768 -10.768 -1.160) 15.272 4.417 ( 13.865 -13.865 0.207) 19.609 4.441 ( 10.865 -10.865 -0.319) 15.369 4.566 ( 15.487 -15.487 -4.131) 22.288 4.755 ( 5.535 -5.535 -7.737) 11.006 5.004 ( 10.674 -10.674 1.132) 15.137 5.235 ( 15.708 -15.708 -5.920) 22.990 5.330 ( -20.815 20.815 -7.278) 30.323 5.434 ( -15.261 15.261 -5.473) 22.266 5.743 ( -9.586 9.586 5.561) 14.653 6.085 ( -5.923 5.923 -4.395) 9.459 6.259 ( -6.645 6.645 -1.761) 9.561 6.531 ( -0.168 0.168 -8.313) 8.317 6.727 ( 4.330 -4.330 -15.443) 16.613 6.830 ( -5.960 5.960 0.730) 8.460 6.915 ( -0.785 0.785 -1.477) 1.847 6.932 ( 3.367 -3.367 -9.027) 10.206 7.153 ( 15.804 -15.804 -1.103) 22.378 7.452 ( 11.870 -11.870 1.983) 16.903 7.778 ( 14.712 -14.712 -4.241) 21.234 8.096 ( 11.289 -11.289 -14.442) 21.528 8.344 ( 18.522 -18.522 -3.982) 26.495 8.395 ( 15.093 -15.093 -0.199) 21.346 8.729 ( 15.026 -15.026 -3.110) 21.476 9.174 ( 19.204 -19.204 -10.074) 28.967 11.064 ( -4.913 4.913 -14.326) 15.921 11.183 ( -0.862 0.862 -9.360) 9.439 11.233 ( -5.453 5.453 -17.365) 19.000 15.082 ( -14.070 14.070 -19.329) 27.741 15.336 ( -14.575 14.575 -16.278) 26.265 16.545 ( -19.003 19.003 -15.064) 30.808 17.189 ( -18.214 18.214 0.030) 25.758 17.416 ( -4.122 4.122 -18.261) 19.169 17.457 ( -16.135 16.135 0.064) 22.819 17.466 ( -16.117 16.117 0.038) 22.792 20.537 ( 11.936 -11.936 -7.174) 18.342 20.829 ( 9.497 -9.497 -0.204) 13.432 21.165 ( 11.882 -11.882 -9.544) 19.325 ======================= Grid point 80 (36/77) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( -22.556 -0.000 0.000) 22.556 1.976 ( -27.150 -0.000 0.000) 27.150 2.314 ( -11.143 -0.000 0.000) 11.143 2.338 ( -8.742 -0.000 0.000) 8.742 2.386 ( -5.868 -0.000 0.000) 5.868 2.514 ( -13.320 -0.000 0.000) 13.320 2.656 ( 1.533 0.000 -0.000) 1.533 2.858 ( -3.453 -0.000 0.000) 3.453 3.040 ( -33.593 -0.000 0.000) 33.593 3.457 ( 4.847 0.000 -0.000) 4.847 3.556 ( 2.180 0.000 -0.000) 2.180 3.769 ( 0.071 0.000 -0.000) 0.071 3.864 ( -2.775 -0.000 0.000) 2.775 3.900 ( 1.440 0.000 -0.000) 1.440 4.128 ( -7.881 -0.000 0.000) 7.881 4.487 ( -6.250 -0.000 0.000) 6.250 4.728 ( 33.662 0.000 -0.000) 33.662 4.740 ( 5.242 0.000 -0.000) 5.242 5.077 ( -26.283 -0.000 0.000) 26.283 5.214 ( -16.994 -0.000 0.000) 16.994 5.557 ( -15.685 -0.000 0.000) 15.685 5.879 ( -11.201 -0.000 0.000) 11.201 6.235 ( 3.327 0.000 -0.000) 3.327 6.404 ( -2.820 -0.000 0.000) 2.820 6.618 ( -11.674 -0.000 0.000) 11.674 6.846 ( -14.070 -0.000 0.000) 14.070 6.922 ( -10.565 -0.000 0.000) 10.565 6.926 ( -9.038 -0.000 0.000) 9.038 7.023 ( -4.355 -0.000 0.000) 4.355 7.153 ( -8.554 -0.000 0.000) 8.554 7.420 ( -5.765 -0.000 0.000) 5.765 7.463 ( -10.801 -0.000 0.000) 10.801 7.547 ( -5.797 -0.000 0.000) 5.797 8.031 ( -16.788 -0.000 0.000) 16.788 8.065 ( -4.784 -0.000 0.000) 4.784 8.272 ( -12.932 -0.000 0.000) 12.932 8.626 ( -12.282 -0.000 0.000) 12.282 9.550 ( -30.137 -0.000 0.000) 30.137 11.262 ( 0.707 0.000 -0.000) 0.707 11.375 ( 0.584 0.000 -0.000) 0.584 11.494 ( 8.674 0.000 -0.000) 8.674 15.119 ( 22.409 0.000 -0.000) 22.409 15.321 ( 31.008 0.000 -0.000) 31.008 16.254 ( 27.454 0.000 -0.000) 27.454 17.392 ( 7.978 0.000 -0.000) 7.978 17.973 ( -2.072 -0.000 0.000) 2.072 18.165 ( -1.501 -0.000 0.000) 1.501 18.176 ( -1.634 -0.000 0.000) 1.634 20.139 ( 4.451 0.000 -0.000) 4.451 20.561 ( -5.656 -0.000 0.000) 5.656 21.052 ( -4.769 -0.000 0.000) 4.769 ======================= Grid point 81 (37/77) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 21.113 -0.000 5.898) 21.921 1.930 ( 24.916 0.000 -2.158) 25.009 2.177 ( 13.869 0.000 -10.420) 17.347 2.201 ( 14.565 0.000 -11.949) 18.839 2.488 ( 3.976 -0.000 6.321) 7.468 2.587 ( 8.140 -0.000 6.160) 10.208 2.642 ( -0.989 0.000 -1.690) 1.959 2.812 ( 4.012 0.000 -5.015) 6.422 3.110 ( 27.969 -0.000 6.269) 28.663 3.377 ( -2.038 0.000 -7.399) 7.674 3.490 ( 3.005 0.000 -4.729) 5.603 3.749 ( -0.057 0.000 -1.679) 1.680 3.802 ( -2.477 0.000 -9.908) 10.213 3.883 ( 2.899 -0.000 1.516) 3.271 4.122 ( 7.929 0.000 -0.613) 7.952 4.210 ( 8.937 0.000 -24.973) 26.524 4.613 ( -35.274 0.000 -10.747) 36.875 4.678 ( -5.622 0.000 -7.224) 9.154 5.114 ( 24.768 0.000 3.783) 25.055 5.242 ( 14.126 0.000 1.098) 14.168 5.445 ( 23.544 0.000 -10.698) 25.860 5.876 ( 7.089 0.000 -0.608) 7.115 6.200 ( -1.214 0.000 -3.598) 3.797 6.312 ( 3.907 0.000 -8.769) 9.600 6.646 ( 11.331 -0.000 3.227) 11.782 6.823 ( 10.377 0.000 -6.182) 12.079 6.890 ( 13.192 -0.000 3.971) 13.776 7.002 ( 7.103 -0.000 1.831) 7.335 7.027 ( 6.479 -0.000 2.299) 6.875 7.141 ( 8.751 0.000 -1.508) 8.880 7.347 ( 8.517 0.000 -12.745) 15.329 7.434 ( 5.719 -0.000 1.396) 5.887 7.538 ( 5.862 0.000 -0.922) 5.934 7.882 ( 10.007 0.000 -14.933) 17.976 8.012 ( 12.575 0.000 -3.254) 12.989 8.148 ( 14.929 0.000 -11.734) 18.989 8.494 ( 10.315 0.000 -12.885) 16.505 9.469 ( 34.014 0.000 -7.018) 34.731 11.151 ( -2.162 0.000 -11.956) 12.149 11.294 ( 3.402 0.000 -9.790) 10.364 11.330 ( 0.677 0.000 -11.280) 11.300 14.914 ( -22.997 0.000 -18.496) 29.512 15.211 ( -23.744 0.000 -11.613) 26.432 16.088 ( -28.647 0.000 -15.615) 32.626 17.198 ( -7.262 0.000 -17.845) 19.266 17.973 ( 2.072 0.000 -0.019) 2.072 18.163 ( 1.545 0.000 -0.198) 1.558 18.180 ( 1.580 -0.000 0.322) 1.613 20.097 ( 0.141 0.000 -4.303) 4.306 20.533 ( 3.217 0.000 -2.424) 4.028 20.933 ( 6.902 0.000 -10.856) 12.864 ======================= Grid point 87 (38/77) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 0.000 -8.137 -0.000) 8.137 2.641 ( 0.000 3.029 0.000) 3.029 2.746 ( 0.000 0.776 -0.000) 0.776 2.787 ( 0.000 4.124 0.000) 4.124 2.908 ( 0.000 2.431 0.000) 2.431 2.941 ( 0.000 1.348 -0.000) 1.348 2.946 ( 0.000 3.264 0.000) 3.264 3.129 ( -0.000 -1.058 -0.000) 1.058 3.142 ( 0.000 3.057 0.000) 3.057 3.174 ( 0.000 0.486 -0.000) 0.486 3.237 ( 0.000 -0.746 -0.000) 0.746 3.517 ( 0.000 1.814 0.000) 1.814 3.625 ( 0.000 -3.366 0.000) 3.366 4.167 ( 0.000 -10.701 0.000) 10.701 4.481 ( 0.000 -48.846 0.000) 48.846 4.525 ( 0.000 -31.695 0.000) 31.695 4.744 ( 0.000 -12.714 0.000) 12.714 4.774 ( -0.000 3.560 -0.000) 3.560 5.094 ( 0.000 -33.673 -0.000) 33.673 5.114 ( 0.000 -36.159 0.000) 36.159 5.252 ( -0.000 7.497 0.000) 7.497 5.257 ( 0.000 20.294 -0.000) 20.294 5.709 ( 0.000 0.649 0.000) 0.649 6.004 ( 0.000 5.910 0.000) 5.910 6.527 ( 0.000 -4.755 -0.000) 4.755 6.749 ( 0.000 21.214 -0.000) 21.214 7.153 ( 0.000 4.724 0.000) 4.724 7.322 ( 0.000 13.072 0.000) 13.072 7.729 ( 0.000 6.119 0.000) 6.119 7.783 ( 0.000 6.949 0.000) 6.949 8.049 ( 0.000 23.172 -0.000) 23.172 8.391 ( 0.000 15.356 0.000) 15.356 8.654 ( 0.000 12.025 -0.000) 12.025 8.929 ( 0.000 6.522 0.000) 6.522 9.014 ( 0.000 10.985 -0.000) 10.985 9.359 ( 0.000 7.408 0.000) 7.408 9.398 ( 0.000 5.665 0.000) 5.665 10.234 ( 0.000 -16.468 0.000) 16.468 10.310 ( 0.000 -13.712 0.000) 13.712 10.889 ( 0.000 -10.748 -0.000) 10.748 11.255 ( 0.000 -7.900 0.000) 7.900 13.739 ( 0.000 -3.503 -0.000) 3.503 14.266 ( 0.000 -3.476 0.000) 3.476 15.107 ( 0.000 -19.709 -0.000) 19.709 15.888 ( 0.000 -36.256 0.000) 36.256 15.960 ( 0.000 -39.839 0.000) 39.839 16.133 ( 0.000 -42.531 0.000) 42.531 17.333 ( 0.000 -2.689 -0.000) 2.689 20.903 ( 0.000 10.763 -0.000) 10.763 21.233 ( 0.000 8.286 0.000) 8.286 21.594 ( 0.000 5.619 0.000) 5.619 ======================= Grid point 89 (39/77) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 3.157 13.768 0.000) 14.125 2.472 ( 2.210 14.285 0.000) 14.455 2.528 ( 2.212 7.924 0.000) 8.227 2.555 ( 4.830 8.812 0.000) 10.049 2.569 ( 3.931 6.895 0.000) 7.937 2.648 ( 2.149 0.650 -0.000) 2.245 2.802 ( 3.779 10.121 0.000) 10.804 2.950 ( 3.908 0.987 -0.000) 4.031 3.266 ( -3.630 -4.536 -0.000) 5.809 3.412 ( -5.594 -1.960 0.000) 5.927 3.438 ( -7.866 6.249 0.000) 10.046 3.841 ( 0.677 3.237 0.000) 3.307 4.019 ( -1.439 -28.644 -0.000) 28.680 4.065 ( 21.978 1.619 -0.000) 22.038 4.118 ( 14.241 -1.370 -0.000) 14.307 4.480 ( 15.115 5.116 -0.000) 15.958 4.636 ( 3.001 -7.281 -0.000) 7.875 4.689 ( 6.141 6.709 0.000) 9.095 5.347 ( 3.489 1.486 -0.000) 3.793 5.506 ( 0.229 14.290 0.000) 14.292 5.847 ( -11.649 17.063 0.000) 20.660 5.983 ( -18.666 -2.741 0.000) 18.866 6.164 ( -7.488 18.363 0.000) 19.831 6.396 ( -13.473 4.376 0.000) 14.166 6.522 ( -25.027 6.503 0.000) 25.858 6.942 ( -13.525 6.025 0.000) 14.806 7.052 ( -3.055 4.947 0.000) 5.815 7.116 ( 14.250 6.733 -0.000) 15.761 7.213 ( -6.057 5.300 0.000) 8.049 7.313 ( -4.591 10.513 0.000) 11.472 7.346 ( -8.489 10.074 0.000) 13.174 7.729 ( 14.617 10.650 -0.000) 18.086 7.819 ( 14.374 0.480 -0.000) 14.382 8.347 ( 13.755 7.094 -0.000) 15.477 8.444 ( 16.015 2.286 -0.000) 16.177 8.711 ( 13.768 13.722 -0.000) 19.438 8.921 ( 11.472 4.203 -0.000) 12.217 10.106 ( -1.725 23.849 0.000) 23.911 11.081 ( -7.202 -6.732 0.000) 9.859 11.297 ( -7.267 -3.424 0.000) 8.033 11.440 ( -4.005 6.245 0.000) 7.419 14.639 ( -3.532 -30.339 -0.000) 30.544 14.708 ( -2.097 -15.624 -0.000) 15.764 15.801 ( -1.983 -16.711 -0.000) 16.828 17.203 ( -5.757 -6.900 -0.000) 8.986 17.636 ( -33.095 -0.152 0.000) 33.095 17.868 ( -30.378 0.314 0.000) 30.379 17.937 ( -21.777 0.370 0.000) 21.780 20.288 ( 19.911 -4.362 -0.000) 20.383 20.766 ( 13.574 -0.241 -0.000) 13.576 21.228 ( 11.497 -0.010 -0.000) 11.497 ======================= Grid point 90 (40/77) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 17.955 -4.742 5.378) 19.334 2.672 ( -0.226 0.362 -3.436) 3.462 2.775 ( -0.029 1.250 1.508) 1.959 2.841 ( -2.115 -0.797 2.259) 3.196 2.893 ( -2.285 0.244 1.349) 2.664 2.951 ( 2.541 -0.248 -0.433) 2.590 3.016 ( -0.329 1.063 -3.271) 3.455 3.066 ( -0.259 -2.999 -1.636) 3.426 3.122 ( -0.954 -3.049 6.387) 7.141 3.147 ( -3.077 0.031 1.417) 3.388 3.302 ( 4.415 1.130 4.154) 6.166 3.461 ( -2.941 -2.358 -2.544) 4.548 3.631 ( 4.336 -22.848 3.995) 23.597 3.639 ( 7.876 -16.555 1.825) 18.424 3.663 ( 9.913 -29.523 0.947) 31.158 4.306 ( 5.643 -6.229 -9.575) 12.740 4.416 ( 10.802 -22.018 7.713) 25.709 4.503 ( 11.360 -28.932 1.156) 31.104 4.551 ( 3.271 -19.228 2.555) 19.671 4.870 ( -2.774 5.264 1.113) 6.054 5.375 ( -2.721 5.889 16.249) 17.497 5.564 ( 1.527 2.483 -12.036) 12.383 5.852 ( -0.286 16.016 -2.439) 16.203 6.031 ( -1.575 0.975 1.335) 2.284 6.305 ( -10.410 -4.206 3.818) 11.859 7.223 ( -1.669 3.780 1.981) 4.583 7.287 ( -2.552 28.708 0.561) 28.827 7.607 ( -3.932 16.853 1.519) 17.372 7.680 ( -16.811 5.458 0.563) 17.684 7.799 ( -11.090 6.296 0.664) 12.770 8.463 ( -2.846 18.975 2.585) 19.361 8.653 ( -3.648 9.386 -0.756) 10.099 8.784 ( -4.756 9.892 -0.920) 11.015 8.938 ( -6.667 1.371 0.001) 6.807 9.225 ( 1.012 8.056 0.557) 8.138 9.396 ( -3.193 0.402 2.292) 3.951 9.500 ( -0.108 4.358 1.370) 4.570 9.912 ( 0.266 -10.909 -1.888) 11.074 10.099 ( 4.636 -11.619 6.585) 14.137 10.713 ( 1.209 -6.600 -4.118) 7.873 11.119 ( 0.120 -4.345 2.011) 4.789 13.794 ( 11.131 -5.033 4.631) 13.065 14.264 ( 5.732 -3.727 1.042) 6.916 14.647 ( 15.702 -34.241 0.387) 37.671 15.315 ( 12.000 -31.648 0.185) 33.847 15.321 ( 12.146 -31.592 -0.005) 33.847 15.619 ( 1.020 -9.587 3.807) 10.366 17.307 ( -0.199 -0.255 4.192) 4.205 21.052 ( -0.167 3.971 -0.175) 3.979 21.345 ( -0.243 3.034 0.847) 3.160 21.663 ( 0.452 1.120 1.040) 1.594 ======================= Grid point 91 (41/77) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 3.654 6.343 0.000) 7.320 2.581 ( 1.473 -2.334 -0.000) 2.760 2.704 ( 3.988 2.537 -0.000) 4.727 2.759 ( 5.510 1.260 -0.000) 5.652 2.787 ( 3.174 6.983 0.000) 7.670 2.810 ( 0.717 4.329 0.000) 4.388 2.955 ( 0.975 -1.346 -0.000) 1.663 3.065 ( 3.993 1.962 -0.000) 4.449 3.161 ( -0.954 -2.291 -0.000) 2.482 3.305 ( -4.627 -1.640 0.000) 4.909 3.349 ( -1.754 -1.879 -0.000) 2.571 3.439 ( -1.830 -12.563 -0.000) 12.696 3.800 ( -2.474 -4.175 -0.000) 4.853 4.380 ( -3.233 -5.890 -0.000) 6.719 4.434 ( 12.863 1.448 -0.000) 12.944 4.697 ( 27.504 1.311 -0.000) 27.535 4.860 ( 5.179 2.884 -0.000) 5.928 4.987 ( 11.723 2.447 -0.000) 11.976 5.382 ( -34.437 -2.056 0.000) 34.499 5.422 ( -33.707 1.087 0.000) 33.725 5.660 ( -1.601 1.778 0.000) 2.393 5.669 ( 15.084 1.080 -0.000) 15.122 5.905 ( -33.432 -0.566 0.000) 33.437 5.927 ( -33.443 -0.227 0.000) 33.444 6.483 ( -3.431 12.809 0.000) 13.261 6.701 ( -11.971 0.590 0.000) 11.985 7.070 ( 1.463 1.138 -0.000) 1.854 7.206 ( 0.119 1.075 0.000) 1.081 7.493 ( 3.921 11.438 0.000) 12.091 7.548 ( 4.276 10.388 0.000) 11.234 7.598 ( 19.673 2.317 -0.000) 19.809 8.104 ( 16.357 -2.463 -0.000) 16.541 8.276 ( 16.551 7.799 -0.000) 18.297 8.738 ( 10.826 5.033 -0.000) 11.939 8.761 ( 15.594 -2.334 -0.000) 15.768 9.180 ( 11.069 6.158 -0.000) 12.666 9.198 ( 11.871 -0.797 -0.000) 11.897 10.362 ( -9.153 11.640 0.000) 14.808 10.732 ( -13.202 -7.075 0.000) 14.978 11.078 ( -11.856 1.364 0.000) 11.935 11.410 ( -7.739 2.483 0.000) 8.128 14.049 ( -4.049 -19.365 -0.000) 19.783 14.417 ( -3.114 -8.021 -0.000) 8.604 15.463 ( -5.496 -10.350 -0.000) 11.719 16.757 ( -28.310 -5.609 0.000) 28.860 16.786 ( -45.019 -2.694 0.000) 45.099 17.074 ( -44.785 -1.499 0.000) 44.810 17.523 ( -13.068 -1.886 0.000) 13.203 20.626 ( 18.139 -1.908 -0.000) 18.239 21.033 ( 13.606 -1.433 -0.000) 13.681 21.450 ( 10.979 -1.455 -0.000) 11.075 ======================= Grid point 93 (42/77) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( -8.179 -3.717 0.000) 8.984 2.643 ( 3.176 2.666 -0.000) 4.147 2.742 ( 0.562 -3.265 -0.000) 3.313 2.788 ( 4.222 -1.759 -0.000) 4.574 2.909 ( 2.899 -0.830 -0.000) 3.016 2.938 ( 1.842 0.544 -0.000) 1.920 2.955 ( 2.374 3.791 0.000) 4.473 3.104 ( -0.692 -0.948 -0.000) 1.174 3.144 ( 2.615 -0.076 -0.000) 2.616 3.201 ( 0.812 -3.806 -0.000) 3.891 3.231 ( -1.384 -2.082 -0.000) 2.500 3.507 ( 1.138 4.367 0.000) 4.513 3.624 ( -2.609 -6.506 -0.000) 7.010 4.194 ( -6.954 -0.710 0.000) 6.990 4.488 ( -48.367 0.601 0.000) 48.371 4.493 ( -42.859 -1.699 0.000) 42.893 4.683 ( 7.176 1.021 -0.000) 7.249 4.857 ( -7.944 -1.677 0.000) 8.119 5.071 ( -31.080 -1.072 0.000) 31.098 5.122 ( -37.268 -0.699 0.000) 37.275 5.230 ( -0.546 -5.315 -0.000) 5.343 5.275 ( 25.676 1.069 -0.000) 25.698 5.711 ( 0.579 2.319 0.000) 2.390 6.004 ( 5.980 -0.523 -0.000) 6.002 6.526 ( -4.542 -1.433 0.000) 4.763 6.750 ( 20.924 -0.689 -0.000) 20.935 7.153 ( 4.745 -1.237 -0.000) 4.903 7.322 ( 13.085 -1.609 -0.000) 13.183 7.729 ( 6.152 -0.342 -0.000) 6.161 7.783 ( 6.956 -0.401 -0.000) 6.967 8.047 ( 23.017 -0.986 -0.000) 23.039 8.395 ( 15.665 -0.317 -0.000) 15.668 8.648 ( 11.641 0.521 -0.000) 11.652 8.951 ( 5.444 -0.190 -0.000) 5.447 8.993 ( 12.215 -1.634 -0.000) 12.323 9.369 ( 8.224 -1.582 -0.000) 8.375 9.390 ( 4.895 -0.684 -0.000) 4.943 10.238 ( -16.614 4.319 0.000) 17.166 10.305 ( -13.572 -7.246 0.000) 15.385 10.892 ( -10.745 2.614 0.000) 11.058 11.252 ( -7.901 -1.475 0.000) 8.037 13.740 ( -3.478 -3.315 0.000) 4.804 14.265 ( -3.514 -0.371 0.000) 3.533 15.107 ( -19.693 -1.983 0.000) 19.792 15.888 ( -36.254 -0.668 0.000) 36.260 15.960 ( -39.842 -0.545 0.000) 39.846 16.133 ( -42.531 -0.742 0.000) 42.538 17.334 ( -2.690 -2.962 -0.000) 4.001 20.903 ( 10.763 0.142 -0.000) 10.764 21.233 ( 8.286 -0.672 -0.000) 8.313 21.594 ( 5.619 -0.840 -0.000) 5.682 ======================= Grid point 96 (43/77) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( -5.615 17.199 0.000) 18.093 2.723 ( -1.488 -1.519 -0.000) 2.127 2.748 ( 2.904 1.657 -0.000) 3.344 2.831 ( 4.750 -2.884 -0.000) 5.556 2.864 ( -2.032 -1.748 0.000) 2.680 2.955 ( -4.090 2.635 0.000) 4.866 3.025 ( 1.609 0.006 -0.000) 1.609 3.081 ( -2.015 0.064 0.000) 2.016 3.104 ( -4.472 -2.767 0.000) 5.259 3.112 ( -3.396 -3.316 0.000) 4.746 3.222 ( 3.163 0.406 -0.000) 3.189 3.508 ( 1.902 -3.959 -0.000) 4.392 3.566 ( -4.047 2.927 0.000) 4.995 3.654 ( -40.780 15.986 0.000) 43.802 3.720 ( -21.798 0.318 0.000) 21.800 4.145 ( -7.616 7.039 0.000) 10.371 4.442 ( -31.898 13.202 0.000) 34.523 4.492 ( -28.561 10.957 0.000) 30.590 4.674 ( -8.481 0.368 0.000) 8.489 4.839 ( 6.875 -2.640 -0.000) 7.364 5.155 ( 1.517 -5.140 -0.000) 5.359 5.785 ( 20.549 2.789 -0.000) 20.737 5.786 ( 2.877 -0.218 -0.000) 2.885 6.018 ( 1.921 -2.130 -0.000) 2.868 6.261 ( -5.571 -13.036 -0.000) 14.177 7.202 ( 4.067 -2.693 -0.000) 4.877 7.280 ( 28.927 -2.871 -0.000) 29.069 7.591 ( 17.522 -4.574 -0.000) 18.109 7.673 ( 5.492 -17.126 -0.000) 17.985 7.791 ( 6.401 -11.566 -0.000) 13.219 8.432 ( 18.246 -4.423 -0.000) 18.774 8.689 ( 12.039 -0.071 -0.000) 12.040 8.757 ( 7.646 -8.166 -0.000) 11.187 8.957 ( 2.101 -5.928 -0.000) 6.289 9.207 ( 9.101 1.425 -0.000) 9.212 9.377 ( -0.171 -4.848 -0.000) 4.851 9.484 ( 4.920 -0.588 -0.000) 4.955 9.970 ( -5.999 -4.220 0.000) 7.334 9.993 ( -15.432 6.550 0.000) 16.764 10.761 ( -7.291 3.243 0.000) 7.980 11.093 ( -3.791 -1.142 0.000) 3.959 13.746 ( -4.066 8.602 0.000) 9.515 14.251 ( -3.651 5.034 0.000) 6.219 14.642 ( -33.661 15.773 0.000) 37.173 15.313 ( -31.657 12.041 0.000) 33.870 15.320 ( -31.124 12.094 0.000) 33.391 15.578 ( -9.329 -0.985 0.000) 9.381 17.262 ( 0.672 -2.357 -0.000) 2.451 21.053 ( 3.944 -0.099 -0.000) 3.945 21.336 ( 3.230 -0.660 -0.000) 3.296 21.652 ( 1.404 -0.105 -0.000) 1.408 ======================= Grid point 105 (44/77) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 10.983 -22.367 8.293) 26.262 1.530 ( 11.829 -24.037 4.845) 27.224 1.969 ( 7.755 -13.084 -15.990) 22.068 1.995 ( 7.332 -12.957 -15.862) 21.754 2.382 ( 4.619 -12.278 8.623) 15.698 2.497 ( 6.380 -6.768 11.091) 14.475 2.585 ( 10.723 -22.730 9.623) 26.912 2.639 ( 1.766 -5.754 0.751) 6.066 2.802 ( 4.605 -3.296 -4.143) 7.016 3.238 ( 1.347 -8.713 -18.693) 20.668 3.443 ( -6.357 4.227 -4.220) 8.722 3.737 ( -2.915 1.447 -7.830) 8.479 3.960 ( 19.645 -0.661 -3.026) 19.888 4.056 ( 12.734 -2.901 -3.015) 13.404 4.120 ( 7.048 -4.756 -17.331) 19.304 4.192 ( 12.414 -7.452 -4.299) 15.103 4.514 ( -0.563 -27.453 2.608) 27.582 4.678 ( 2.197 -15.878 -6.532) 17.309 4.906 ( 0.043 -12.173 -0.493) 12.183 5.016 ( 4.698 -12.416 -10.087) 16.673 5.377 ( 0.266 35.491 -6.688) 36.117 5.901 ( -6.270 10.756 3.503) 12.934 6.029 ( -23.597 1.357 -3.537) 23.899 6.195 ( -4.630 0.212 -8.398) 9.592 6.403 ( -7.165 -0.908 2.742) 7.726 6.584 ( -2.297 -7.363 -9.038) 11.881 6.682 ( 1.771 -7.998 -6.639) 10.544 6.837 ( 9.282 -8.278 1.506) 12.528 6.908 ( -1.961 -5.884 -6.830) 9.226 6.965 ( -2.851 -5.980 1.476) 6.787 7.022 ( -8.225 -4.136 -1.274) 9.294 7.304 ( 0.281 -6.761 -1.145) 6.863 7.473 ( 13.466 -10.619 -4.398) 17.704 7.853 ( 12.699 -11.269 -17.569) 24.432 7.956 ( 19.709 -18.632 -1.918) 27.190 8.067 ( 15.515 -14.587 -3.603) 21.598 8.405 ( 15.568 -16.212 -4.840) 22.992 8.859 ( 11.363 -31.990 -14.566) 36.941 11.126 ( -1.487 -1.427 -12.358) 12.529 11.222 ( -2.772 1.414 -15.944) 16.245 11.347 ( -4.653 5.341 -26.119) 27.062 15.312 ( -8.365 22.172 -19.340) 30.588 15.570 ( -8.386 18.404 -19.221) 27.901 16.758 ( -4.619 37.255 -12.947) 39.710 17.414 ( 0.351 14.181 -15.992) 21.377 17.649 ( -23.168 1.275 -0.307) 23.205 17.872 ( -22.267 1.376 0.052) 22.310 17.892 ( -20.538 0.174 -1.668) 20.606 20.206 ( 19.123 -13.706 -12.764) 26.766 20.604 ( 11.872 -5.218 0.613) 12.983 20.892 ( 13.673 -12.593 -12.193) 22.230 ======================= Grid point 108 (45/77) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -14.661 -0.000 0.000) 14.661 2.459 ( -20.643 -0.000 0.000) 20.643 2.493 ( -6.204 -0.000 0.000) 6.204 2.505 ( -6.104 -0.000 0.000) 6.104 2.528 ( -9.775 -0.000 0.000) 9.775 2.628 ( 0.989 0.000 -0.000) 0.989 2.759 ( -11.141 -0.000 0.000) 11.141 2.909 ( -1.293 -0.000 0.000) 1.293 3.316 ( 6.472 0.000 -0.000) 6.472 3.492 ( 3.938 0.000 -0.000) 3.938 3.580 ( -15.257 -0.000 0.000) 15.257 3.762 ( 0.634 0.000 -0.000) 0.634 3.846 ( 0.890 0.000 -0.000) 0.890 3.923 ( -2.946 -0.000 0.000) 2.946 4.050 ( 30.958 0.000 -0.000) 30.958 4.275 ( -6.430 -0.000 0.000) 6.430 4.620 ( 7.063 0.000 -0.000) 7.063 4.630 ( -6.185 -0.000 0.000) 6.185 5.322 ( -0.378 -0.000 0.000) 0.378 5.503 ( -14.345 -0.000 0.000) 14.345 5.959 ( -21.464 -0.000 0.000) 21.464 6.166 ( 3.544 0.000 -0.000) 3.544 6.247 ( -19.279 -0.000 0.000) 19.279 6.522 ( -8.917 -0.000 0.000) 8.917 6.842 ( -10.172 -0.000 0.000) 10.172 7.091 ( -6.971 -0.000 0.000) 6.971 7.106 ( -3.790 -0.000 0.000) 3.790 7.108 ( -11.594 -0.000 0.000) 11.594 7.126 ( -9.135 -0.000 0.000) 9.135 7.314 ( -7.113 -0.000 0.000) 7.113 7.536 ( -5.526 -0.000 0.000) 5.526 7.603 ( -2.839 -0.000 0.000) 2.839 7.661 ( -5.236 -0.000 0.000) 5.236 8.161 ( -5.574 -0.000 0.000) 5.574 8.236 ( -3.087 -0.000 0.000) 3.087 8.545 ( -14.488 -0.000 0.000) 14.488 8.787 ( -3.949 -0.000 0.000) 3.949 10.125 ( -25.808 -0.000 0.000) 25.808 11.155 ( 6.337 0.000 -0.000) 6.337 11.373 ( 3.169 0.000 -0.000) 3.169 11.483 ( -6.944 -0.000 0.000) 6.944 14.675 ( 31.227 0.000 -0.000) 31.227 14.729 ( 15.983 0.000 -0.000) 15.983 15.822 ( 16.516 0.000 -0.000) 16.516 17.250 ( 6.381 0.000 -0.000) 6.381 18.013 ( -1.808 -0.000 0.000) 1.808 18.194 ( -1.302 -0.000 0.000) 1.302 18.208 ( -1.449 -0.000 0.000) 1.449 20.036 ( 5.368 0.000 -0.000) 5.368 20.605 ( 0.499 0.000 -0.000) 0.499 21.093 ( 0.126 0.000 -0.000) 0.126 ======================= Grid point 109 (46/77) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 26.673 -0.000 9.444) 28.295 1.400 ( 27.195 -0.000 6.571) 27.978 1.883 ( 14.890 0.000 -15.432) 21.445 1.915 ( 14.126 0.000 -18.816) 23.528 2.328 ( 32.972 -0.000 14.760) 36.125 2.400 ( 4.602 -0.000 9.495) 10.551 2.476 ( 16.846 -0.000 13.378) 21.512 2.660 ( -0.762 0.000 -2.860) 2.960 2.740 ( 3.450 0.000 -4.999) 6.074 3.213 ( 16.130 0.000 -25.341) 30.039 3.545 ( -5.432 0.000 -3.219) 6.314 3.747 ( 0.226 0.000 -1.546) 1.562 3.829 ( 2.295 -0.000 1.010) 2.508 3.847 ( -2.455 0.000 -5.742) 6.245 3.968 ( 7.010 0.000 -0.612) 7.037 4.112 ( 1.566 0.000 -24.494) 24.544 4.517 ( 26.983 0.000 4.561) 27.366 4.659 ( 16.300 0.000 -6.966) 17.726 4.935 ( 13.825 0.000 0.532) 13.836 4.983 ( 11.468 0.000 -14.346) 18.367 5.373 ( -34.717 0.000 -6.762) 35.369 5.955 ( -12.272 -0.000 1.350) 12.346 6.229 ( -2.717 0.000 -7.858) 8.315 6.312 ( -2.926 0.000 -9.275) 9.725 6.426 ( 10.084 -0.000 3.881) 10.805 6.622 ( 9.161 0.000 -6.585) 11.282 6.630 ( 11.798 -0.000 5.324) 12.943 6.832 ( 8.231 -0.000 5.207) 9.740 6.933 ( 3.887 0.000 -0.688) 3.947 6.971 ( 7.738 0.000 -1.777) 7.939 7.128 ( 12.783 0.000 -8.089) 15.127 7.328 ( 4.590 -0.000 1.410) 4.802 7.429 ( 4.796 0.000 -1.025) 4.904 7.657 ( 18.803 0.000 -0.272) 18.805 7.678 ( 11.035 0.000 -20.328) 23.130 7.881 ( 14.991 0.000 -8.254) 17.113 8.217 ( 17.391 0.000 -7.926) 19.112 8.741 ( 37.845 0.000 -17.689) 41.775 11.140 ( 3.706 0.000 -11.648) 12.223 11.256 ( -2.111 0.000 -19.701) 19.813 11.397 ( -5.051 0.000 -28.350) 28.796 15.399 ( -26.442 0.000 -18.672) 32.370 15.657 ( -19.980 0.000 -20.038) 28.297 16.799 ( -40.218 0.000 -12.212) 42.032 17.410 ( -14.528 0.000 -16.189) 21.752 17.934 ( 1.778 0.000 -0.018) 1.779 18.133 ( 1.327 0.000 -0.235) 1.348 18.150 ( 1.355 -0.000 0.368) 1.404 19.952 ( 16.746 0.000 -15.819) 23.036 20.454 ( 3.672 -0.000 0.770) 3.752 20.727 ( 13.834 0.000 -14.215) 19.835 ======================= Grid point 117 (47/77) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 0.000 -11.030 -0.000) 11.030 2.682 ( 0.000 -0.114 0.000) 0.114 2.769 ( 0.000 1.180 -0.000) 1.180 2.859 ( 0.000 0.028 -0.000) 0.028 2.919 ( -0.000 -0.674 0.000) 0.674 2.931 ( 0.000 -3.678 -0.000) 3.678 3.019 ( 0.000 2.203 0.000) 2.203 3.085 ( 0.000 -1.950 -0.000) 1.950 3.126 ( 0.000 -7.040 -0.000) 7.040 3.186 ( -0.000 0.288 -0.000) 0.288 3.265 ( 0.000 2.698 -0.000) 2.698 3.472 ( 0.000 -39.678 0.000) 39.678 3.517 ( 0.000 -16.973 0.000) 16.973 3.578 ( -0.000 -1.333 -0.000) 1.333 3.628 ( 0.000 -16.855 0.000) 16.855 4.258 ( 0.000 -5.000 0.000) 5.000 4.283 ( -0.000 -32.617 -0.000) 32.617 4.386 ( 0.000 -31.133 0.000) 31.133 4.530 ( 0.000 -16.291 -0.000) 16.291 4.898 ( 0.000 5.462 -0.000) 5.462 5.406 ( 0.000 5.883 -0.000) 5.883 5.542 ( -0.000 3.182 0.000) 3.182 5.854 ( 0.000 14.475 0.000) 14.475 6.046 ( 0.000 1.427 0.000) 1.427 6.416 ( 0.000 -5.962 -0.000) 5.962 7.240 ( 0.000 3.995 -0.000) 3.995 7.313 ( 0.000 29.240 0.000) 29.240 7.647 ( 0.000 16.867 0.000) 16.867 7.855 ( 0.000 6.023 -0.000) 6.023 7.914 ( 0.000 5.759 0.000) 5.759 8.490 ( 0.000 19.645 0.000) 19.645 8.670 ( 0.000 11.870 -0.000) 11.870 8.853 ( 0.000 8.156 -0.000) 8.156 9.006 ( 0.000 2.012 0.000) 2.012 9.208 ( 0.000 8.047 -0.000) 8.047 9.429 ( 0.000 0.114 0.000) 0.114 9.496 ( 0.000 4.023 0.000) 4.023 9.907 ( 0.000 -15.180 0.000) 15.180 10.060 ( 0.000 -10.398 0.000) 10.398 10.703 ( 0.000 -7.547 -0.000) 7.547 11.120 ( 0.000 -5.361 0.000) 5.361 13.668 ( 0.000 -3.583 -0.000) 3.583 14.201 ( 0.000 -2.892 0.000) 2.892 14.491 ( 0.000 -36.100 0.000) 36.100 15.197 ( 0.000 -34.193 0.000) 34.193 15.200 ( 0.000 -34.184 -0.000) 34.184 15.609 ( 0.000 -10.165 0.000) 10.165 17.310 ( 0.000 -0.316 -0.000) 0.316 21.051 ( 0.000 4.419 -0.000) 4.419 21.346 ( 0.000 3.234 0.000) 3.234 21.657 ( 0.000 1.073 0.000) 1.073 ======================= Grid point 119 (48/77) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 2.321 6.771 0.000) 7.158 2.552 ( 1.050 -0.660 -0.000) 1.240 2.645 ( 1.834 4.453 0.000) 4.816 2.669 ( 3.159 1.311 -0.000) 3.421 2.735 ( 1.850 8.125 0.000) 8.333 2.793 ( 0.895 8.430 0.000) 8.477 2.923 ( 1.884 -1.298 -0.000) 2.288 2.993 ( 2.595 6.443 0.000) 6.946 3.171 ( -0.502 -4.885 -0.000) 4.911 3.381 ( -1.942 -1.009 0.000) 2.188 3.432 ( -7.590 -4.787 0.000) 8.973 3.496 ( -2.791 -19.133 -0.000) 19.335 3.827 ( 0.985 -3.524 -0.000) 3.659 4.145 ( 14.186 1.622 -0.000) 14.278 4.179 ( 18.855 6.706 -0.000) 20.012 4.446 ( -0.708 -7.305 -0.000) 7.339 4.590 ( 16.677 2.484 -0.000) 16.861 4.787 ( 6.689 2.628 -0.000) 7.187 5.392 ( 5.333 2.757 -0.000) 6.004 5.661 ( -0.230 2.318 0.000) 2.329 5.931 ( -17.315 -2.268 0.000) 17.463 6.094 ( -22.929 7.754 0.000) 24.204 6.450 ( -12.591 8.606 0.000) 15.251 6.503 ( -21.355 5.208 0.000) 21.981 6.656 ( -21.547 6.515 0.000) 22.510 7.033 ( -16.261 2.827 0.000) 16.505 7.119 ( -4.842 1.608 0.000) 5.102 7.222 ( 11.966 3.641 -0.000) 12.508 7.296 ( -8.524 2.694 0.000) 8.940 7.500 ( 0.642 7.273 0.000) 7.301 7.534 ( -3.636 7.682 0.000) 8.499 7.788 ( 14.327 -2.885 -0.000) 14.615 7.903 ( 18.358 6.212 -0.000) 19.381 8.428 ( 16.463 -2.947 -0.000) 16.724 8.472 ( 14.539 4.709 -0.000) 15.282 8.937 ( 11.797 8.006 -0.000) 14.257 8.944 ( 12.065 -1.434 -0.000) 12.149 10.507 ( -5.100 15.868 0.000) 16.667 10.945 ( -7.521 -7.280 0.000) 10.467 11.280 ( -7.513 1.173 0.000) 7.604 11.546 ( -5.194 3.716 0.000) 6.387 14.114 ( -2.340 -20.501 -0.000) 20.634 14.468 ( -1.854 -7.964 -0.000) 8.177 15.536 ( -2.219 -10.097 -0.000) 10.338 17.079 ( -6.365 -5.477 0.000) 8.397 17.633 ( -36.013 -0.147 0.000) 36.013 17.873 ( -32.061 0.190 0.000) 32.062 17.940 ( -23.335 -0.067 0.000) 23.335 20.212 ( 21.191 -2.846 -0.000) 21.381 20.737 ( 14.121 -2.029 -0.000) 14.266 21.206 ( 11.762 -1.749 -0.000) 11.891 ======================= Grid point 120 (49/77) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 15.665 -15.665 14.160) 26.293 2.378 ( 16.738 -16.738 -8.109) 25.022 2.746 ( 5.714 -5.714 -6.417) 10.320 2.792 ( -0.045 0.045 1.697) 1.698 2.834 ( 15.528 -15.528 0.006) 21.960 2.890 ( 0.761 -0.761 3.714) 3.867 3.002 ( -0.473 0.473 -3.262) 3.330 3.034 ( 3.145 -3.145 6.363) 7.764 3.052 ( -0.397 0.397 -2.723) 2.780 3.110 ( 4.023 -4.023 0.307) 5.698 3.163 ( -1.294 1.294 3.694) 4.123 3.332 ( 0.353 -0.353 -10.153) 10.165 3.341 ( 0.144 -0.144 9.414) 9.416 3.545 ( -1.482 1.482 -2.095) 2.964 3.616 ( 1.267 -1.267 3.502) 3.933 3.903 ( 19.127 -19.127 -0.462) 27.054 4.006 ( 17.805 -17.805 -0.329) 25.183 4.289 ( 3.841 -3.841 -24.867) 25.453 4.324 ( 4.704 -4.704 27.266) 28.066 4.954 ( -2.873 2.873 0.371) 4.079 5.460 ( -2.819 2.819 22.730) 23.077 5.556 ( 1.434 -1.434 -21.136) 21.233 6.034 ( -1.058 1.058 1.529) 2.139 6.132 ( -6.339 6.339 -7.716) 11.828 6.257 ( -1.264 1.264 8.349) 8.539 7.284 ( -2.210 2.210 1.141) 3.327 7.768 ( -10.538 10.538 -0.031) 14.903 7.773 ( -10.617 10.617 0.682) 15.030 7.882 ( -7.236 7.236 0.638) 10.253 7.909 ( -6.570 6.570 0.362) 9.299 8.744 ( -7.322 7.322 4.989) 11.495 8.788 ( -5.227 5.227 -3.995) 8.402 8.957 ( -4.313 4.313 -5.418) 8.159 8.967 ( -4.409 4.409 4.570) 7.731 9.338 ( -2.131 2.131 -1.868) 3.546 9.381 ( -0.027 0.027 3.703) 3.704 9.553 ( -1.005 1.005 0.625) 1.553 9.722 ( 6.840 -6.840 -1.626) 9.809 9.945 ( 4.146 -4.146 3.851) 7.015 10.617 ( 2.984 -2.984 -2.337) 4.825 11.058 ( 1.840 -1.840 1.047) 2.805 13.682 ( 6.036 -6.036 2.543) 8.907 14.060 ( 20.853 -20.853 -0.013) 29.491 14.192 ( 3.378 -3.378 0.640) 4.820 14.815 ( 16.938 -16.938 0.074) 23.954 14.819 ( 17.062 -17.062 -0.095) 24.130 15.523 ( 2.163 -2.163 2.137) 3.732 17.307 ( -0.112 0.112 2.219) 2.225 21.095 ( -0.863 0.863 -0.100) 1.224 21.377 ( -0.557 0.557 0.445) 0.905 21.664 ( 0.524 -0.524 0.514) 0.902 ======================= Grid point 121 (50/77) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( -1.400 -3.404 -0.000) 3.680 2.576 ( 3.299 2.795 -0.000) 4.324 2.720 ( 2.337 -1.048 -0.000) 2.561 2.737 ( 1.115 -3.834 -0.000) 3.993 2.817 ( 3.683 -0.173 -0.000) 3.687 2.902 ( 2.481 3.911 0.000) 4.632 2.930 ( 0.195 -1.002 -0.000) 1.021 3.094 ( 1.729 0.508 -0.000) 1.802 3.096 ( 1.369 -4.531 -0.000) 4.734 3.212 ( -2.041 -2.981 -0.000) 3.613 3.257 ( -1.334 -2.950 -0.000) 3.237 3.469 ( 2.409 4.227 0.000) 4.865 3.698 ( -4.186 -5.436 -0.000) 6.861 4.286 ( -3.169 -2.457 0.000) 4.010 4.462 ( 12.854 1.083 -0.000) 12.900 4.713 ( 26.859 -0.233 -0.000) 26.860 4.899 ( 6.310 0.437 -0.000) 6.325 4.978 ( 10.870 -3.258 -0.000) 11.348 5.346 ( -34.236 -1.422 0.000) 34.265 5.429 ( -43.394 -0.189 0.000) 43.395 5.636 ( -5.377 -2.441 0.000) 5.906 5.690 ( 19.406 0.889 -0.000) 19.427 5.901 ( -37.003 0.213 0.000) 37.004 5.948 ( -32.360 0.882 0.000) 32.372 6.604 ( -3.764 -1.116 0.000) 3.926 6.694 ( -12.371 -1.366 0.000) 12.446 7.062 ( 2.001 -2.045 -0.000) 2.862 7.202 ( -0.544 -1.509 -0.000) 1.604 7.585 ( 17.304 -0.202 -0.000) 17.305 7.638 ( 7.166 -0.689 -0.000) 7.199 7.655 ( 5.180 -0.739 -0.000) 5.232 8.067 ( 16.731 -0.725 -0.000) 16.747 8.358 ( 17.318 0.301 -0.000) 17.320 8.706 ( 16.208 -2.491 -0.000) 16.399 8.786 ( 11.166 -0.425 -0.000) 11.174 9.159 ( 12.624 -2.606 -0.000) 12.890 9.238 ( 10.020 -0.540 -0.000) 10.035 10.543 ( -13.212 6.889 0.000) 14.900 10.570 ( -12.029 -9.660 0.000) 15.427 11.120 ( -11.259 2.034 0.000) 11.441 11.422 ( -8.526 -1.570 0.000) 8.670 13.806 ( -3.001 -4.107 -0.000) 5.086 14.336 ( -3.374 0.022 0.000) 3.375 15.321 ( -5.279 -3.787 0.000) 6.497 16.682 ( -27.539 -1.814 0.000) 27.599 16.757 ( -46.599 -0.134 0.000) 46.599 17.056 ( -45.956 -0.290 0.000) 45.957 17.480 ( -14.801 -2.369 0.000) 14.990 20.608 ( 18.607 0.197 -0.000) 18.608 21.007 ( 14.059 -0.906 -0.000) 14.088 21.422 ( 11.275 -1.164 -0.000) 11.335 ======================= Grid point 124 (51/77) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( -1.199 4.350 0.000) 4.512 2.672 ( 4.239 -0.411 -0.000) 4.258 2.694 ( 2.322 -2.489 -0.000) 3.404 2.739 ( 4.189 -2.809 -0.000) 5.044 2.876 ( 1.385 -1.339 -0.000) 1.926 2.948 ( 1.649 0.310 -0.000) 1.678 2.969 ( 3.313 -4.002 -0.000) 5.196 3.068 ( 2.556 -1.592 -0.000) 3.011 3.122 ( 2.492 -1.662 -0.000) 2.996 3.191 ( -2.445 -1.581 0.000) 2.912 3.199 ( -1.777 6.595 0.000) 6.830 3.503 ( -2.436 -5.047 -0.000) 5.605 3.572 ( 1.180 1.957 0.000) 2.285 4.252 ( -4.159 6.207 0.000) 7.472 4.476 ( -43.835 -0.064 0.000) 43.835 4.528 ( -41.368 3.089 0.000) 41.484 4.675 ( 9.105 -2.188 -0.000) 9.364 4.843 ( -10.685 0.805 0.000) 10.715 5.079 ( 1.360 -3.791 -0.000) 4.028 5.126 ( -16.627 1.105 0.000) 16.663 5.146 ( -30.556 3.113 0.000) 30.714 5.345 ( 8.183 5.839 -0.000) 10.053 5.717 ( 2.767 -1.951 -0.000) 3.386 5.978 ( 5.221 -2.099 -0.000) 5.627 6.362 ( -4.193 -14.548 -0.000) 15.140 6.718 ( 21.514 -2.382 -0.000) 21.645 7.112 ( 5.330 -2.847 -0.000) 6.043 7.253 ( 13.304 -5.005 -0.000) 14.214 7.563 ( 5.091 -15.632 -0.000) 16.440 7.651 ( 7.182 -12.078 -0.000) 14.053 8.011 ( 22.539 -2.726 -0.000) 22.703 8.403 ( 15.979 0.437 -0.000) 15.985 8.570 ( 11.348 -8.045 -0.000) 13.911 8.887 ( 5.495 -6.066 -0.000) 8.185 8.982 ( 13.324 0.344 -0.000) 13.329 9.327 ( 5.487 -5.581 -0.000) 7.827 9.342 ( 9.357 -1.237 -0.000) 9.438 10.132 ( -9.579 -10.102 -0.000) 13.922 10.331 ( -17.328 5.200 0.000) 18.091 10.935 ( -9.886 1.774 0.000) 10.044 11.198 ( -6.662 -3.565 0.000) 7.556 13.821 ( -3.409 10.437 0.000) 10.980 14.330 ( -4.137 6.411 0.000) 7.630 15.176 ( -14.325 9.032 0.000) 16.935 15.918 ( -35.803 3.143 0.000) 35.940 16.027 ( -37.396 7.346 0.000) 38.111 16.156 ( -42.940 3.678 0.000) 43.097 17.271 ( -2.258 -3.213 -0.000) 3.927 20.916 ( 10.188 0.921 -0.000) 10.230 21.225 ( 8.232 -0.354 -0.000) 8.240 21.582 ( 5.990 -0.512 -0.000) 6.012 ======================= Grid point 127 (52/77) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 2.074 -2.074 -0.000) 2.932 2.687 ( 3.590 -3.590 -0.000) 5.077 2.742 ( 5.941 -5.941 -0.000) 8.402 2.747 ( 1.818 -1.818 -0.000) 2.571 2.852 ( -0.481 0.481 0.000) 0.680 2.932 ( 6.793 -6.793 -0.000) 9.606 2.997 ( 3.128 -3.128 -0.000) 4.423 3.082 ( 0.159 -0.159 -0.000) 0.224 3.126 ( -0.334 0.334 0.000) 0.472 3.131 ( -2.541 2.541 0.000) 3.593 3.378 ( -19.075 19.075 0.000) 26.976 3.436 ( 2.567 -2.567 -0.000) 3.630 3.601 ( -0.153 0.153 0.000) 0.217 3.833 ( -16.481 16.481 0.000) 23.307 4.093 ( -25.843 25.843 0.000) 36.548 4.310 ( -8.080 8.080 0.000) 11.427 4.695 ( -6.670 6.670 0.000) 9.433 4.749 ( 6.422 -6.422 -0.000) 9.082 4.812 ( -22.657 22.657 0.000) 32.042 4.843 ( -19.092 19.092 0.000) 27.000 5.062 ( 4.106 -4.106 -0.000) 5.807 5.740 ( 4.339 -4.339 -0.000) 6.136 5.842 ( 9.569 -9.569 -0.000) 13.532 5.867 ( 6.499 -6.499 -0.000) 9.190 6.019 ( 4.261 -4.261 -0.000) 6.026 7.134 ( 3.932 -3.932 -0.000) 5.561 7.184 ( 16.960 -16.960 -0.000) 23.984 7.232 ( 14.684 -14.684 -0.000) 20.766 7.464 ( 11.800 -11.800 -0.000) 16.688 7.489 ( 13.318 -13.318 -0.000) 18.835 8.274 ( 12.472 -12.472 -0.000) 17.639 8.550 ( 10.851 -10.851 -0.000) 15.346 8.633 ( 7.335 -7.335 -0.000) 10.374 8.823 ( 5.922 -5.922 -0.000) 8.375 9.208 ( 5.387 -5.387 -0.000) 7.618 9.254 ( 4.483 -4.483 -0.000) 6.340 9.442 ( 4.165 -4.165 -0.000) 5.890 9.903 ( 1.912 -1.912 -0.000) 2.704 10.180 ( -11.967 11.967 0.000) 16.924 10.845 ( -5.260 5.260 0.000) 7.439 11.084 ( -0.602 0.602 0.000) 0.851 13.940 ( -9.277 9.277 0.000) 13.120 14.372 ( -6.418 6.418 0.000) 9.076 15.117 ( -29.466 29.466 0.000) 41.672 15.580 ( -3.282 3.282 0.000) 4.642 15.685 ( -24.594 24.594 0.000) 34.781 15.696 ( -24.687 24.687 0.000) 34.912 17.219 ( 1.749 -1.749 -0.000) 2.473 21.031 ( 2.655 -2.655 -0.000) 3.754 21.306 ( 2.750 -2.750 -0.000) 3.889 21.638 ( 1.821 -1.821 -0.000) 2.575 ======================= Grid point 136 (53/77) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 19.460 -19.460 12.732) 30.323 1.084 ( 18.686 -18.686 15.184) 30.477 1.724 ( 17.628 -17.628 -14.427) 28.804 1.728 ( 9.902 -9.902 -18.895) 23.519 1.856 ( 23.950 -23.950 17.404) 38.079 2.332 ( 4.324 -4.324 11.434) 12.967 2.386 ( 4.927 -4.927 11.939) 13.824 2.640 ( -1.284 1.284 -4.229) 4.603 2.739 ( 3.005 -3.005 -3.898) 5.767 2.999 ( 12.037 -12.037 -33.806) 37.850 3.555 ( -6.584 6.584 -0.910) 9.356 3.782 ( -2.388 2.388 -4.362) 5.517 3.926 ( 9.072 -9.072 -1.188) 12.884 3.956 ( 8.324 -8.324 0.023) 11.771 4.014 ( 9.210 -9.210 -0.319) 13.029 4.034 ( 4.924 -4.924 -14.251) 15.861 4.097 ( 7.254 -7.254 0.927) 10.300 4.384 ( 5.378 -5.378 -7.819) 10.908 4.627 ( 11.007 -11.007 -15.856) 22.220 5.002 ( -4.539 4.539 -0.857) 6.476 5.930 ( -9.305 9.305 -5.894) 14.419 6.112 ( -12.232 12.232 0.344) 17.301 6.166 ( -14.017 14.017 -0.606) 19.832 6.234 ( -4.242 4.242 -1.238) 6.126 6.447 ( -4.735 4.735 2.009) 6.991 6.463 ( 5.891 -5.891 -10.847) 13.677 6.517 ( 6.529 -6.529 -1.497) 9.354 6.704 ( 3.362 -3.362 0.291) 4.764 6.825 ( 1.694 -1.694 -6.652) 7.070 6.875 ( 2.697 -2.697 0.436) 3.839 6.949 ( 4.462 -4.462 -2.617) 6.832 7.247 ( 0.534 -0.534 -0.951) 1.214 7.288 ( 3.809 -3.809 -0.058) 5.386 7.589 ( 17.192 -17.192 -3.177) 24.520 7.606 ( 13.296 -13.296 -13.746) 23.293 7.733 ( 16.901 -16.901 1.226) 23.934 8.042 ( 18.355 -18.355 -2.439) 26.072 8.262 ( 26.149 -26.149 -32.258) 49.072 11.079 ( 2.236 -2.236 -15.402) 15.724 11.289 ( -3.774 3.774 -27.505) 28.018 11.451 ( -4.273 4.273 -34.686) 35.208 15.769 ( -22.421 22.421 -12.074) 33.929 15.875 ( -11.581 11.581 -22.278) 27.651 17.425 ( -22.728 22.728 -10.056) 33.679 17.713 ( -11.253 11.253 -12.472) 20.220 17.725 ( -8.567 8.567 -0.005) 12.115 17.944 ( -8.018 8.018 -0.200) 11.341 17.955 ( -8.184 8.184 0.327) 11.578 19.773 ( 27.822 -27.822 -22.866) 45.508 20.482 ( 7.575 -7.575 -5.155) 11.888 20.598 ( 14.791 -14.791 -14.414) 25.403 ======================= Grid point 137 (54/77) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -6.956 -0.000 0.000) 6.956 2.542 ( 0.908 0.000 -0.000) 0.908 2.628 ( -5.516 -0.000 0.000) 5.516 2.637 ( -1.544 -0.000 0.000) 1.544 2.716 ( -8.548 -0.000 0.000) 8.548 2.782 ( -10.323 -0.000 0.000) 10.323 2.900 ( 1.750 0.000 -0.000) 1.750 2.967 ( -9.245 -0.000 0.000) 9.245 3.180 ( 6.644 0.000 -0.000) 6.644 3.413 ( 3.394 0.000 -0.000) 3.394 3.526 ( 19.661 0.000 -0.000) 19.661 3.561 ( 9.912 0.000 -0.000) 9.912 3.745 ( 0.956 0.000 -0.000) 0.956 3.976 ( -2.146 -0.000 0.000) 2.146 4.001 ( -9.238 -0.000 0.000) 9.238 4.376 ( -3.474 -0.000 0.000) 3.474 4.470 ( 6.962 0.000 -0.000) 6.962 4.722 ( -2.475 -0.000 0.000) 2.475 5.347 ( -2.172 -0.000 0.000) 2.172 5.661 ( -2.626 -0.000 0.000) 2.626 6.099 ( 2.885 0.000 -0.000) 2.885 6.312 ( -12.621 -0.000 0.000) 12.621 6.552 ( -9.959 -0.000 0.000) 9.959 6.719 ( -8.959 -0.000 0.000) 8.959 7.013 ( -6.546 -0.000 0.000) 6.546 7.162 ( -1.655 -0.000 0.000) 1.655 7.193 ( -3.010 -0.000 0.000) 3.010 7.279 ( -5.836 -0.000 0.000) 5.836 7.295 ( -6.734 -0.000 0.000) 6.734 7.427 ( -3.906 -0.000 0.000) 3.906 7.596 ( 2.693 0.000 -0.000) 2.693 7.630 ( -3.534 -0.000 0.000) 3.534 7.746 ( -3.041 -0.000 0.000) 3.041 8.214 ( 3.834 0.000 -0.000) 3.834 8.275 ( -4.842 -0.000 0.000) 4.842 8.794 ( -9.098 -0.000 0.000) 9.098 8.800 ( 2.148 0.000 -0.000) 2.148 10.560 ( -17.245 -0.000 0.000) 17.245 11.022 ( 7.360 0.000 -0.000) 7.360 11.359 ( -1.165 -0.000 0.000) 1.165 11.601 ( -4.149 -0.000 0.000) 4.149 14.138 ( 20.875 0.000 -0.000) 20.875 14.488 ( 7.889 0.000 -0.000) 7.889 15.559 ( 10.138 0.000 -0.000) 10.138 17.131 ( 5.473 0.000 -0.000) 5.473 18.043 ( -1.048 -0.000 0.000) 1.048 18.215 ( -0.738 -0.000 0.000) 0.738 18.232 ( -0.877 -0.000 0.000) 0.877 19.943 ( 3.459 0.000 -0.000) 3.459 20.570 ( 2.390 0.000 -0.000) 2.390 21.067 ( 1.960 0.000 -0.000) 1.960 ======================= Grid point 138 (55/77) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 26.736 -0.000 15.857) 31.085 0.869 ( 25.001 -0.000 21.222) 32.794 1.430 ( 41.495 -0.000 21.742) 46.846 1.614 ( 10.701 0.000 -19.404) 22.159 1.673 ( 14.920 0.000 -11.731) 18.980 2.311 ( 4.443 -0.000 11.485) 12.314 2.315 ( 3.402 -0.000 11.461) 11.956 2.671 ( -0.401 0.000 -3.660) 3.682 2.690 ( 1.550 0.000 -4.659) 4.910 2.862 ( 15.821 0.000 -38.778) 41.881 3.665 ( -6.482 -0.000 2.488) 6.943 3.741 ( 0.238 0.000 -1.373) 1.393 3.793 ( 1.265 -0.000 0.454) 1.344 3.854 ( 3.970 0.000 -0.479) 3.999 3.857 ( 3.099 0.000 -3.105) 4.387 4.028 ( 14.527 0.000 -11.267) 18.384 4.048 ( 14.646 -0.000 3.887) 15.153 4.388 ( 1.787 0.000 -13.295) 13.414 4.530 ( 16.796 0.000 -21.441) 27.236 5.078 ( -11.442 -0.000 4.505) 12.297 5.977 ( -20.425 0.000 -6.306) 21.376 6.225 ( -9.165 0.000 -4.476) 10.200 6.260 ( 5.974 -0.000 4.276) 7.347 6.317 ( -4.903 0.000 -1.102) 5.026 6.426 ( -7.398 -0.000 -1.239) 7.501 6.472 ( 5.372 0.000 -6.705) 8.592 6.530 ( -10.532 -0.000 -0.814) 10.564 6.696 ( 4.934 -0.000 5.759) 7.583 6.842 ( 4.547 0.000 -2.095) 5.007 6.857 ( 13.519 0.000 -4.491) 14.246 6.874 ( 2.160 0.000 -0.818) 2.310 7.256 ( 2.511 -0.000 1.328) 2.841 7.319 ( 14.778 0.000 -1.697) 14.875 7.353 ( 2.650 0.000 -1.052) 2.851 7.413 ( 14.678 0.000 -8.238) 16.831 7.523 ( 19.565 0.000 -0.456) 19.570 7.808 ( 22.379 0.000 -3.432) 22.641 7.939 ( 44.323 0.000 -41.660) 60.829 11.053 ( 4.435 0.000 -22.202) 22.641 11.334 ( -4.765 0.000 -30.306) 30.679 11.497 ( -4.387 0.000 -37.691) 37.946 15.983 ( -14.191 0.000 -22.741) 26.806 16.081 ( -44.765 -0.000 -2.782) 44.851 17.597 ( -35.633 0.000 -6.894) 36.293 17.794 ( -22.494 0.000 -8.151) 23.925 17.905 ( 1.020 0.000 -0.017) 1.020 18.112 ( 0.762 0.000 -0.255) 0.803 18.128 ( 0.777 -0.000 0.389) 0.869 19.348 ( 46.155 0.000 -30.940) 55.566 20.353 ( 14.737 0.000 -16.937) 22.451 20.431 ( 5.843 0.000 -11.429) 12.836 ======================= Grid point 148 (56/77) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 0.000 -7.439 -0.000) 7.439 2.315 ( 0.000 -31.520 0.000) 31.520 2.527 ( 0.000 -32.875 0.000) 32.875 2.787 ( 0.000 -1.094 0.001) 1.094 2.787 ( -0.000 0.546 -0.001) 0.546 2.881 ( 0.000 -2.447 -0.000) 2.447 2.995 ( 0.000 2.643 -0.000) 2.643 3.037 ( 0.000 0.082 0.000) 0.082 3.073 ( -0.000 0.443 -0.000) 0.443 3.078 ( 0.000 -0.338 0.000) 0.338 3.180 ( -0.000 -1.780 0.000) 1.780 3.322 ( 0.000 2.557 -0.000) 2.557 3.356 ( 0.000 -1.076 0.000) 1.076 3.565 ( 0.000 -0.277 0.000) 0.277 3.598 ( -0.000 0.998 -0.000) 0.998 3.700 ( 0.000 -22.680 0.000) 22.680 3.819 ( 0.000 -20.634 0.000) 20.634 4.233 ( 0.000 -1.239 0.000) 1.239 4.296 ( 0.000 -7.584 -0.000) 7.584 4.983 ( 0.000 2.908 -0.000) 2.908 5.491 ( 0.000 2.711 -0.000) 2.711 5.536 ( -0.000 -1.479 0.000) 1.479 6.042 ( 0.000 2.132 0.000) 2.132 6.161 ( 0.000 9.489 0.000) 9.489 6.308 ( -0.000 -4.142 -0.000) 4.142 7.307 ( 0.000 2.498 -0.000) 2.498 7.806 ( 0.000 18.081 0.000) 18.081 7.929 ( 0.000 10.138 0.000) 10.138 7.956 ( 0.000 3.670 -0.000) 3.670 8.003 ( 0.000 2.985 -0.000) 2.985 8.798 ( 0.000 10.133 0.000) 10.133 8.844 ( 0.000 5.192 -0.000) 5.192 8.994 ( 0.000 5.842 -0.000) 5.842 9.036 ( 0.000 1.471 0.000) 1.471 9.334 ( 0.000 4.431 0.000) 4.431 9.402 ( 0.000 -1.859 -0.000) 1.859 9.553 ( 0.000 1.773 0.000) 1.773 9.660 ( -0.000 -8.751 0.000) 8.751 9.907 ( 0.000 -4.773 0.000) 4.773 10.588 ( 0.000 -3.847 -0.000) 3.847 11.041 ( 0.000 -2.576 0.000) 2.576 13.599 ( 0.000 -3.092 -0.000) 3.092 13.858 ( 0.000 -23.833 0.000) 23.833 14.150 ( 0.000 -2.132 0.000) 2.132 14.648 ( 0.000 -19.234 0.000) 19.234 14.648 ( 0.000 -19.135 0.000) 19.135 15.503 ( 0.000 -2.475 0.000) 2.475 17.309 ( 0.000 0.085 -0.000) 0.085 21.102 ( 0.000 1.102 -0.000) 1.102 21.381 ( 0.000 0.667 0.000) 0.667 21.657 ( 0.000 -0.551 0.000) 0.551 ======================= Grid point 150 (57/77) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 0.819 -3.271 -0.000) 3.372 2.520 ( 2.042 3.157 0.000) 3.759 2.680 ( 2.803 -0.432 -0.000) 2.836 2.694 ( 0.422 -0.214 -0.000) 0.473 2.788 ( 0.557 -5.561 -0.000) 5.589 2.865 ( 1.147 4.291 0.000) 4.442 2.915 ( 1.034 -0.938 -0.000) 1.396 3.064 ( 1.421 -6.166 -0.000) 6.328 3.095 ( -1.547 3.572 0.000) 3.893 3.266 ( -2.726 -2.840 -0.000) 3.936 3.292 ( -2.310 -7.971 -0.000) 8.299 3.424 ( 1.761 3.781 0.000) 4.171 3.755 ( -0.292 -3.107 -0.000) 3.121 4.173 ( 14.229 0.982 -0.000) 14.263 4.249 ( 15.382 0.189 -0.000) 15.383 4.342 ( -1.076 -2.474 -0.000) 2.698 4.619 ( 17.016 0.028 -0.000) 17.016 4.779 ( 6.927 -3.675 -0.000) 7.842 5.441 ( 5.571 1.787 -0.000) 5.851 5.651 ( -0.821 -2.339 -0.000) 2.479 5.899 ( -16.797 -0.628 0.000) 16.808 6.170 ( -27.715 -0.002 0.000) 27.715 6.513 ( -16.297 -1.858 0.000) 16.403 6.565 ( -24.448 0.376 0.000) 24.451 6.735 ( -17.341 0.348 0.000) 17.345 7.053 ( -17.655 -0.826 0.000) 17.674 7.112 ( -5.800 -2.381 0.000) 6.270 7.261 ( 9.963 0.275 -0.000) 9.967 7.315 ( -9.797 -0.880 0.000) 9.837 7.578 ( 2.904 0.026 -0.000) 2.904 7.599 ( 0.324 -2.595 -0.000) 2.615 7.746 ( 13.803 -0.186 -0.000) 13.805 7.968 ( 19.559 0.162 -0.000) 19.559 8.357 ( 17.576 -3.526 -0.000) 17.926 8.516 ( 14.501 -0.600 -0.000) 14.513 8.885 ( 13.313 -3.999 -0.000) 13.901 9.014 ( 10.947 -0.589 -0.000) 10.963 10.751 ( -7.182 8.835 0.000) 11.385 10.764 ( -6.868 -11.318 -0.000) 13.238 11.313 ( -7.217 1.346 0.000) 7.341 11.570 ( -5.653 -1.523 0.000) 5.854 13.856 ( -1.800 -4.656 -0.000) 4.992 14.393 ( -2.129 0.473 0.000) 2.181 15.388 ( -1.919 -4.656 -0.000) 5.036 16.985 ( -5.799 -3.879 0.000) 6.976 17.631 ( -37.074 -0.006 0.000) 37.074 17.875 ( -32.798 -0.051 0.000) 32.798 17.934 ( -24.628 -0.547 0.000) 24.634 20.185 ( 21.562 0.302 -0.000) 21.564 20.702 ( 14.595 -1.218 -0.000) 14.646 21.171 ( 12.101 -1.526 -0.000) 12.197 ======================= Grid point 153 (58/77) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 1.620 -3.283 -0.000) 3.661 2.597 ( 2.933 -2.368 -0.000) 3.770 2.645 ( 2.463 -6.366 -0.000) 6.826 2.667 ( 2.848 -2.619 -0.000) 3.869 2.800 ( 5.256 -2.146 -0.000) 5.677 2.901 ( 3.306 -6.540 -0.000) 7.328 2.914 ( 2.363 -0.145 -0.000) 2.367 2.999 ( 3.723 -2.770 -0.000) 4.641 3.102 ( -1.428 -0.218 0.000) 1.444 3.197 ( 1.024 -2.705 -0.000) 2.893 3.265 ( -4.189 11.249 0.000) 12.003 3.541 ( 1.684 2.685 0.000) 3.170 3.600 ( -6.167 -4.094 0.000) 7.403 4.302 ( -1.430 4.017 0.000) 4.264 4.466 ( 12.053 -1.102 -0.000) 12.104 4.680 ( 26.329 -2.955 -0.000) 26.494 4.862 ( 12.864 -8.029 -0.000) 15.164 4.866 ( 5.375 -3.757 -0.000) 6.558 5.326 ( -35.486 -0.517 0.000) 35.490 5.428 ( -36.206 0.391 0.000) 36.208 5.589 ( -3.639 -2.375 0.000) 4.345 5.695 ( 16.233 -0.596 -0.000) 16.244 5.909 ( -32.640 0.098 0.000) 32.640 5.940 ( -30.402 -1.651 0.000) 30.447 6.446 ( -4.690 -13.932 -0.000) 14.700 6.643 ( -12.105 -3.433 0.000) 12.583 6.990 ( 3.420 -5.015 -0.000) 6.070 7.146 ( -0.917 -4.016 -0.000) 4.119 7.487 ( 2.455 -12.290 -0.000) 12.533 7.523 ( 5.023 -11.469 -0.000) 12.521 7.570 ( 19.676 -2.811 -0.000) 19.876 8.063 ( 17.425 -0.433 -0.000) 17.431 8.288 ( 16.871 -7.116 -0.000) 18.310 8.672 ( 17.388 -1.018 -0.000) 17.418 8.719 ( 11.410 -6.235 -0.000) 13.002 9.105 ( 14.157 -2.693 -0.000) 14.411 9.158 ( 10.980 -7.217 -0.000) 13.139 10.325 ( -8.915 -15.019 -0.000) 17.466 10.655 ( -14.215 4.561 0.000) 14.929 11.142 ( -10.118 0.097 0.000) 10.118 11.349 ( -7.787 -5.400 0.000) 9.476 13.883 ( -2.728 11.092 0.000) 11.423 14.414 ( -4.019 7.415 0.000) 8.434 15.318 ( -3.202 3.792 0.000) 4.963 16.688 ( -23.569 2.516 0.000) 23.703 16.779 ( -45.665 2.307 0.000) 45.723 17.064 ( -45.105 1.186 0.000) 45.121 17.430 ( -16.868 -2.580 0.000) 17.064 20.632 ( 18.037 2.010 -0.000) 18.149 20.999 ( 14.087 -0.041 -0.000) 14.087 21.403 ( 11.694 -0.983 -0.000) 11.736 ======================= Grid point 156 (59/77) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 5.753 -4.347 -0.000) 7.211 2.579 ( 6.345 -8.634 -0.000) 10.715 2.593 ( 7.945 -6.717 -0.000) 10.404 2.699 ( 2.969 -2.445 -0.000) 3.846 2.804 ( 5.778 -9.936 -0.000) 11.494 2.828 ( 3.974 -4.333 -0.000) 5.879 2.959 ( -0.212 1.003 0.000) 1.025 3.046 ( 3.419 -1.634 -0.000) 3.789 3.076 ( 3.314 -2.907 -0.000) 4.409 3.161 ( -0.012 -1.556 -0.000) 1.556 3.435 ( -2.844 -1.671 0.000) 3.298 3.585 ( 0.488 3.359 0.000) 3.395 3.622 ( -5.835 29.713 0.000) 30.281 4.417 ( -2.444 9.236 0.000) 9.553 4.482 ( -37.629 0.048 0.000) 37.629 4.591 ( -19.733 2.503 0.000) 19.891 4.597 ( 4.751 -5.003 -0.000) 6.899 4.909 ( -12.122 5.486 0.000) 13.306 4.943 ( 7.802 -7.224 -0.000) 10.633 5.169 ( 0.400 3.869 0.000) 3.890 5.333 ( -26.378 12.825 0.000) 29.331 5.497 ( -2.627 7.776 0.000) 8.208 5.626 ( 5.564 -7.195 -0.000) 9.095 5.916 ( 3.270 -5.515 -0.000) 6.411 5.976 ( -2.105 -20.304 -0.000) 20.413 6.664 ( 21.135 -2.830 -0.000) 21.324 7.039 ( 7.121 -4.466 -0.000) 8.406 7.132 ( 12.324 -6.704 -0.000) 14.029 7.144 ( 2.180 -24.281 -0.000) 24.378 7.336 ( 6.589 -17.938 -0.000) 19.110 7.928 ( 20.673 -6.012 -0.000) 21.529 8.340 ( 10.883 -14.179 -0.000) 17.874 8.387 ( 15.867 -2.695 -0.000) 16.094 8.716 ( 6.186 -10.650 -0.000) 12.316 8.984 ( 14.331 -0.960 -0.000) 14.363 9.167 ( 7.135 -10.253 -0.000) 12.491 9.302 ( 9.923 -3.390 -0.000) 10.486 9.906 ( -2.050 -12.021 -0.000) 12.195 10.455 ( -14.645 7.282 0.000) 16.356 10.973 ( -7.398 2.201 0.000) 7.718 11.126 ( -3.712 -3.091 0.000) 4.830 14.097 ( -6.362 15.229 0.000) 16.505 14.499 ( -6.176 9.806 0.000) 11.589 15.471 ( -3.226 19.575 0.000) 19.839 15.998 ( -39.196 5.386 0.000) 39.564 16.262 ( -31.056 16.122 0.000) 34.992 16.316 ( -36.250 12.858 0.000) 38.463 17.208 ( -1.501 -2.911 -0.000) 3.275 20.923 ( 8.601 -0.771 -0.000) 8.636 21.207 ( 7.533 -1.825 -0.000) 7.751 21.559 ( 6.471 -2.291 -0.000) 6.864 ======================= Grid point 167 (60/77) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 3.213 0.000 -0.000) 3.213 2.499 ( -3.311 -0.000 0.000) 3.311 2.652 ( 0.199 0.000 -0.000) 0.199 2.692 ( -0.221 -0.000 0.000) 0.221 2.781 ( 6.589 0.000 -0.000) 6.589 2.855 ( -4.583 -0.000 0.000) 4.583 2.903 ( 0.862 0.000 -0.000) 0.862 3.049 ( 6.781 0.000 -0.000) 6.781 3.120 ( -5.636 -0.000 0.000) 5.636 3.298 ( 2.715 0.000 -0.000) 2.715 3.327 ( 11.820 0.000 -0.000) 11.820 3.406 ( -3.006 -0.000 0.000) 3.006 3.728 ( 0.615 0.000 -0.000) 0.615 4.004 ( -0.546 -0.000 0.000) 0.546 4.102 ( -1.285 -0.000 0.000) 1.285 4.368 ( 3.317 0.000 -0.000) 3.317 4.411 ( 0.125 0.000 -0.000) 0.125 4.712 ( 3.875 0.000 -0.000) 3.875 5.394 ( -2.110 -0.000 0.000) 2.110 5.656 ( 2.251 0.000 -0.000) 2.251 6.062 ( 0.543 0.000 -0.000) 0.543 6.443 ( -0.032 -0.000 0.000) 0.032 6.624 ( 2.957 0.000 -0.000) 2.957 6.825 ( -0.634 -0.000 0.000) 0.634 7.093 ( -1.031 -0.000 0.000) 1.031 7.172 ( 0.451 0.000 -0.000) 0.451 7.206 ( 1.780 0.000 -0.000) 1.780 7.352 ( -1.335 -0.000 0.000) 1.335 7.371 ( -0.644 -0.000 0.000) 0.644 7.464 ( 0.309 0.000 -0.000) 0.309 7.521 ( 4.330 0.000 -0.000) 4.330 7.670 ( -0.333 -0.000 0.000) 0.333 7.776 ( 0.199 0.000 -0.000) 0.199 8.122 ( 4.683 0.000 -0.000) 4.683 8.323 ( 0.575 0.000 -0.000) 0.575 8.722 ( 5.085 0.000 -0.000) 5.085 8.882 ( 0.707 0.000 -0.000) 0.707 10.824 ( -9.509 -0.000 0.000) 9.509 10.835 ( 11.902 0.000 -0.000) 11.902 11.389 ( -1.094 -0.000 0.000) 1.094 11.630 ( 1.492 0.000 -0.000) 1.492 13.875 ( 4.855 0.000 -0.000) 4.855 14.415 ( -0.674 -0.000 0.000) 0.674 15.407 ( 4.947 0.000 -0.000) 4.947 17.032 ( 4.346 0.000 -0.000) 4.346 18.053 ( 0.005 0.000 -0.000) 0.005 18.222 ( 0.041 0.000 -0.000) 0.041 18.242 ( -0.072 -0.000 0.000) 0.072 19.910 ( -0.408 -0.000 0.000) 0.408 20.528 ( 1.442 0.000 -0.000) 1.442 21.028 ( 1.742 0.000 -0.000) 1.742 ======================= Grid point 168 (61/77) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -0.000 -0.000 27.306) 27.306 0.475 ( -0.000 -0.000 27.306) 27.306 0.922 ( -0.000 -0.000 60.388) 60.388 1.499 ( 0.000 0.000 -21.237) 21.237 1.499 ( 0.000 0.000 -21.237) 21.237 2.278 ( -0.000 -0.000 12.113) 12.113 2.278 ( -0.000 -0.000 12.113) 12.113 2.675 ( 0.000 0.000 -3.940) 3.940 2.675 ( 0.000 0.000 -3.940) 3.940 2.684 ( 0.000 0.000 -46.235) 46.235 3.739 ( 0.000 0.000 -1.279) 1.279 3.739 ( 0.000 0.000 -1.279) 1.279 3.780 ( -0.000 -0.000 0.234) 0.234 3.780 ( -0.000 -0.000 0.234) 0.234 3.814 ( 0.000 0.000 -0.420) 0.420 3.814 ( 0.000 0.000 -0.420) 0.420 3.829 ( -0.000 -0.000 15.476) 15.476 4.352 ( 0.000 0.000 -20.827) 20.827 4.477 ( 0.000 0.000 -29.404) 29.404 5.383 ( -0.000 -0.000 8.665) 8.665 6.195 ( 0.000 0.000 -15.725) 15.725 6.198 ( -0.000 -0.000 4.408) 4.408 6.198 ( -0.000 -0.000 4.408) 4.408 6.417 ( 0.000 0.000 -6.725) 6.725 6.417 ( 0.000 0.000 -6.725) 6.725 6.636 ( 0.000 0.000 -0.232) 0.232 6.645 ( -0.000 -0.000 5.934) 5.934 6.645 ( -0.000 -0.000 5.934) 5.934 6.794 ( 0.000 0.000 -2.145) 2.145 6.794 ( 0.000 0.000 -2.145) 2.145 6.852 ( 0.000 0.000 -0.898) 0.898 6.852 ( 0.000 0.000 -0.898) 0.898 7.230 ( -0.000 -0.000 1.286) 1.286 7.230 ( -0.000 -0.000 1.286) 1.286 7.240 ( -0.000 -0.000 2.387) 2.387 7.326 ( 0.000 0.000 -1.054) 1.054 7.326 ( 0.000 0.000 -1.054) 1.054 7.482 ( 0.000 0.000 -2.085) 2.085 10.991 ( 0.000 0.000 -39.167) 39.167 11.400 ( 0.000 0.000 -34.762) 34.762 11.550 ( 0.000 0.000 -41.981) 41.981 16.119 ( 0.000 0.000 -25.015) 25.015 17.488 ( 0.000 0.000 -30.351) 30.351 17.894 ( 0.000 0.000 -0.017) 0.017 17.894 ( 0.000 0.000 -0.017) 0.017 18.104 ( 0.000 0.000 -0.261) 0.261 18.104 ( 0.000 0.000 -0.261) 0.261 18.120 ( -0.000 -0.000 0.394) 0.394 18.120 ( -0.000 -0.000 0.394) 0.394 20.108 ( 0.000 0.000 -27.032) 27.032 20.413 ( 0.000 0.000 -30.464) 30.464 ======================= Grid point 180 (62/77) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( -0.000 -0.000 -18.660) 18.660 1.941 ( -0.000 -0.000 18.660) 18.660 2.146 ( 0.000 0.000 0.000) 0.000 2.792 ( -0.000 -0.000 -6.338) 6.338 2.792 ( -0.000 -0.000 6.338) 6.338 2.853 ( 0.000 0.000 0.000) 0.000 3.032 ( -0.000 -0.000 -0.076) 0.076 3.032 ( -0.000 -0.000 0.076) 0.076 3.088 ( -0.000 -0.000 -7.373) 7.373 3.088 ( -0.000 -0.000 7.373) 7.373 3.152 ( 0.000 0.000 -0.000) 0.000 3.353 ( 0.000 0.000 -7.319) 7.319 3.353 ( 0.000 0.000 7.319) 7.319 3.450 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 -0.000) 0.000 3.610 ( 0.000 0.000 -0.000) 0.000 4.221 ( 0.000 0.000 -29.138) 29.138 4.221 ( 0.000 0.000 29.138) 29.138 5.012 ( -0.000 -0.000 -0.000) 0.000 5.518 ( -0.000 -0.000 -24.728) 24.728 5.518 ( 0.000 0.000 24.728) 24.728 6.059 ( 0.000 0.000 0.000) 0.000 6.265 ( 0.000 0.000 -9.075) 9.075 6.265 ( 0.000 0.000 9.075) 9.075 7.333 ( 0.000 0.000 -0.000) 0.000 7.994 ( -0.000 -0.000 -0.122) 0.122 7.994 ( 0.000 0.000 0.122) 0.122 8.033 ( -0.000 -0.000 -0.420) 0.420 8.033 ( 0.000 0.000 0.420) 0.420 8.892 ( -0.000 -0.000 -2.925) 2.925 8.892 ( 0.000 0.000 2.925) 2.925 9.059 ( 0.000 0.000 -3.127) 3.127 9.059 ( 0.000 0.000 3.127) 3.127 9.380 ( -0.000 -0.000 -2.114) 2.114 9.380 ( 0.000 0.000 2.114) 2.114 9.571 ( -0.000 -0.000 -0.146) 0.146 9.571 ( 0.000 0.000 0.146) 0.146 9.861 ( 0.000 0.000 0.000) 0.000 10.549 ( 0.000 0.000 -0.000) 0.000 11.015 ( 0.000 0.000 0.000) 0.000 13.560 ( 0.000 0.000 -0.000) 0.000 13.612 ( -0.000 -0.000 0.000) 0.000 14.124 ( -0.000 -0.000 0.000) 0.000 14.454 ( 0.000 0.000 0.000) 0.000 14.455 ( 0.000 0.000 0.000) 0.000 15.480 ( 0.000 0.000 -0.000) 0.000 17.310 ( 0.000 0.000 -0.000) 0.000 21.111 ( 0.000 0.000 -0.000) 0.000 21.386 ( 0.000 0.000 0.000) 0.000 21.649 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 184 (63/77) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 1.388 -5.741 -0.000) 5.906 2.555 ( 1.314 -1.101 -0.000) 1.714 2.607 ( 0.969 -8.667 -0.000) 8.721 2.630 ( 0.767 -4.882 -0.000) 4.942 2.696 ( 4.610 -2.624 -0.000) 5.304 2.837 ( 2.979 -10.642 -0.000) 11.052 2.860 ( 2.413 -3.319 -0.000) 4.104 2.939 ( 1.946 -3.158 -0.000) 3.709 3.170 ( -4.631 3.040 0.000) 5.539 3.181 ( 0.145 -2.050 -0.000) 2.055 3.343 ( -3.151 12.242 0.000) 12.641 3.513 ( 0.969 4.221 0.000) 4.331 3.704 ( -3.152 -2.235 0.000) 3.865 4.181 ( 14.942 -0.214 -0.000) 14.944 4.225 ( 16.321 -3.809 -0.000) 16.759 4.322 ( -0.613 1.879 0.000) 1.976 4.585 ( 17.444 -3.457 -0.000) 17.783 4.633 ( 7.804 -10.852 -0.000) 13.366 5.458 ( 4.424 -0.082 -0.000) 4.425 5.584 ( -0.531 -4.306 -0.000) 4.339 5.908 ( -17.766 1.409 0.000) 17.821 6.095 ( -23.296 -7.623 0.000) 24.511 6.360 ( -8.311 -13.965 -0.000) 16.251 6.506 ( -21.857 -6.263 0.000) 22.736 6.684 ( -23.530 -4.284 0.000) 23.916 7.003 ( -18.066 -4.005 0.000) 18.504 7.026 ( -5.860 -6.045 -0.000) 8.420 7.235 ( 9.586 -2.790 -0.000) 9.984 7.260 ( -9.890 -4.502 0.000) 10.867 7.470 ( 0.294 -8.759 -0.000) 8.764 7.501 ( -0.553 -7.237 -0.000) 7.259 7.737 ( 13.156 -1.826 -0.000) 13.282 7.909 ( 18.856 -5.933 -0.000) 19.768 8.298 ( 18.916 -2.385 -0.000) 19.066 8.443 ( 14.940 -6.697 -0.000) 16.372 8.797 ( 15.068 -4.553 -0.000) 15.741 8.913 ( 12.123 -9.244 -0.000) 15.245 10.470 ( -5.173 -18.314 -0.000) 19.030 10.880 ( -7.807 4.398 0.000) 8.961 11.316 ( -6.501 -1.245 0.000) 6.620 11.487 ( -5.312 -6.498 -0.000) 8.393 13.927 ( -1.585 11.238 0.000) 11.349 14.482 ( -2.585 8.173 0.000) 8.572 15.357 ( -1.101 2.025 0.000) 2.306 16.928 ( -4.213 -1.622 0.000) 4.515 17.632 ( -36.059 0.099 0.000) 36.059 17.872 ( -32.496 -0.262 0.000) 32.497 17.919 ( -25.408 -0.903 0.000) 25.424 20.221 ( 20.960 3.021 -0.000) 21.176 20.691 ( 14.751 0.095 -0.000) 14.751 21.144 ( 12.480 -1.469 -0.000) 12.567 ======================= Grid point 187 (64/77) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 5.050 -7.427 -0.000) 8.982 2.449 ( 5.822 -10.373 -0.000) 11.896 2.452 ( 5.985 -12.415 -0.000) 13.782 2.630 ( 3.943 -7.138 -0.000) 8.154 2.697 ( 5.004 -7.510 -0.000) 9.024 2.728 ( 5.051 -4.987 -0.000) 7.098 2.915 ( 5.228 -0.033 -0.000) 5.228 2.957 ( 4.842 -2.768 -0.000) 5.577 3.081 ( -4.244 -1.096 0.000) 4.384 3.154 ( -0.156 -1.516 -0.000) 1.524 3.528 ( -5.616 -3.500 0.000) 6.617 3.572 ( 0.363 0.911 0.000) 0.981 3.717 ( -3.851 31.431 0.000) 31.666 4.393 ( 9.796 -6.973 -0.000) 12.024 4.431 ( 1.106 7.788 0.000) 7.866 4.604 ( 26.961 -4.041 -0.000) 27.262 4.684 ( 17.305 -8.479 -0.000) 19.271 4.757 ( 4.215 -6.589 -0.000) 7.822 5.320 ( -34.760 -0.396 0.000) 34.763 5.447 ( -20.995 0.923 0.000) 21.015 5.508 ( -0.834 -6.944 -0.000) 6.994 5.650 ( 12.994 -4.985 -0.000) 13.918 5.822 ( -12.816 -13.150 -0.000) 18.362 5.907 ( -25.456 -0.612 0.000) 25.463 6.157 ( -16.346 -8.324 0.000) 18.344 6.566 ( -10.356 -4.030 0.000) 11.113 6.866 ( 5.073 -7.170 -0.000) 8.784 7.046 ( -0.384 -5.731 -0.000) 5.744 7.158 ( -4.400 -18.534 -0.000) 19.049 7.239 ( 2.255 -15.456 -0.000) 15.620 7.498 ( 20.779 -4.713 -0.000) 21.307 8.031 ( 18.919 -2.962 -0.000) 19.149 8.081 ( 15.359 -13.200 -0.000) 20.251 8.539 ( 11.684 -11.491 -0.000) 16.388 8.650 ( 18.692 -1.747 -0.000) 18.773 8.957 ( 13.389 -12.541 -0.000) 18.345 9.043 ( 15.647 -3.857 -0.000) 16.115 9.965 ( -3.314 -20.582 -0.000) 20.847 10.737 ( -12.665 3.760 0.000) 13.211 11.131 ( -7.839 -1.036 0.000) 7.907 11.225 ( -5.647 -6.332 -0.000) 8.484 14.201 ( -4.054 18.776 0.000) 19.209 14.617 ( -5.442 12.367 0.000) 13.511 15.493 ( -0.346 14.228 0.000) 14.232 16.789 ( -16.063 7.694 0.000) 17.811 16.845 ( -42.553 4.189 0.000) 42.758 17.111 ( -41.043 3.701 0.000) 41.209 17.380 ( -19.526 -2.278 0.000) 19.658 20.671 ( 16.575 1.202 -0.000) 16.619 20.995 ( 13.497 -0.746 -0.000) 13.517 21.369 ( 12.273 -2.849 -0.000) 12.599 ======================= Grid point 190 (65/77) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 8.125 -8.125 -0.000) 11.490 2.380 ( 10.630 -10.630 -0.000) 15.033 2.427 ( 9.830 -9.830 -0.000) 13.902 2.537 ( 10.771 -10.771 -0.000) 15.232 2.701 ( 2.378 -2.378 -0.000) 3.363 2.721 ( 5.659 -5.659 -0.000) 8.003 2.985 ( 4.434 -4.434 -0.000) 6.271 2.998 ( -2.640 2.640 0.000) 3.734 3.003 ( 4.138 -4.138 -0.000) 5.852 3.131 ( 1.097 -1.097 -0.000) 1.551 3.428 ( -0.587 0.587 0.000) 0.831 3.580 ( 0.603 -0.603 -0.000) 0.853 4.304 ( -23.115 23.115 0.000) 32.690 4.385 ( 9.129 -9.129 -0.000) 12.911 4.578 ( -4.873 4.873 0.000) 6.891 4.624 ( -1.862 1.862 0.000) 2.633 4.641 ( -18.450 18.450 0.000) 26.092 4.798 ( 7.907 -7.907 -0.000) 11.182 4.952 ( 6.592 -6.592 -0.000) 9.322 5.338 ( 18.571 -18.571 -0.000) 26.263 5.341 ( -11.707 11.707 0.000) 16.557 5.432 ( 10.998 -10.998 -0.000) 15.553 5.630 ( -15.798 15.798 0.000) 22.342 5.814 ( 9.296 -9.296 -0.000) 13.147 5.847 ( -11.659 11.659 0.000) 16.489 6.565 ( 10.370 -10.370 -0.000) 14.665 6.754 ( 6.129 -6.129 -0.000) 8.667 6.907 ( 10.742 -10.742 -0.000) 15.192 6.999 ( 6.171 -6.171 -0.000) 8.728 7.028 ( 8.287 -8.287 -0.000) 11.720 7.734 ( 14.276 -14.276 -0.000) 20.189 8.045 ( 13.982 -13.982 -0.000) 19.774 8.256 ( 11.467 -11.467 -0.000) 16.216 8.489 ( 10.906 -10.906 -0.000) 15.424 8.900 ( 10.111 -10.111 -0.000) 14.299 8.921 ( 12.265 -12.265 -0.000) 17.345 9.181 ( 9.154 -9.154 -0.000) 12.946 9.676 ( 10.073 -10.073 -0.000) 14.245 10.625 ( -9.403 9.403 0.000) 13.297 11.029 ( -3.425 3.425 0.000) 4.844 11.090 ( 0.277 -0.277 -0.000) 0.391 14.377 ( -11.951 11.951 0.000) 16.901 14.702 ( -9.968 9.968 0.000) 14.097 15.813 ( -9.143 9.143 0.000) 12.930 16.276 ( -26.751 26.751 0.000) 37.831 16.664 ( -22.893 22.893 0.000) 32.375 16.675 ( -22.816 22.816 0.000) 32.267 17.166 ( 0.534 -0.534 -0.000) 0.756 20.859 ( 6.308 -6.308 -0.000) 8.921 21.132 ( 6.061 -6.061 -0.000) 8.571 21.470 ( 6.919 -6.919 -0.000) 9.785 ======================= Grid point 199 (66/77) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 6.174 0.000 -0.000) 6.174 2.541 ( -0.305 -0.000 0.000) 0.305 2.607 ( 11.352 0.000 -0.000) 11.352 2.627 ( 6.143 0.000 -0.000) 6.143 2.637 ( 1.039 0.000 -0.000) 1.039 2.801 ( 13.527 0.000 -0.000) 13.527 2.834 ( 4.446 0.000 -0.000) 4.446 2.921 ( 3.384 0.000 -0.000) 3.384 3.185 ( 0.934 0.000 -0.000) 0.934 3.234 ( -4.926 -0.000 0.000) 4.926 3.377 ( -11.931 -0.000 0.000) 11.931 3.504 ( -5.416 -0.000 0.000) 5.416 3.723 ( -0.062 -0.000 0.000) 0.062 3.996 ( 1.254 0.000 -0.000) 1.254 4.068 ( 5.629 0.000 -0.000) 5.629 4.334 ( -1.055 -0.000 0.000) 1.055 4.371 ( 3.722 0.000 -0.000) 3.722 4.557 ( 11.466 0.000 -0.000) 11.466 5.423 ( -0.596 -0.000 0.000) 0.596 5.588 ( 4.433 0.000 -0.000) 4.433 6.079 ( -2.043 -0.000 0.000) 2.043 6.308 ( 13.538 0.000 -0.000) 13.538 6.441 ( 14.573 0.000 -0.000) 14.573 6.732 ( 9.588 0.000 -0.000) 9.588 7.047 ( 5.185 0.000 -0.000) 5.185 7.122 ( 6.464 0.000 -0.000) 6.464 7.152 ( 1.806 0.000 -0.000) 1.806 7.322 ( 5.354 0.000 -0.000) 5.354 7.333 ( 3.209 0.000 -0.000) 3.209 7.415 ( 4.563 0.000 -0.000) 4.563 7.430 ( 4.838 0.000 -0.000) 4.838 7.643 ( 2.902 0.000 -0.000) 2.902 7.738 ( 3.428 0.000 -0.000) 3.428 8.041 ( 3.284 0.000 -0.000) 3.284 8.241 ( 7.540 0.000 -0.000) 7.540 8.611 ( 5.780 0.000 -0.000) 5.780 8.764 ( 10.761 0.000 -0.000) 10.761 10.523 ( 19.467 0.000 -0.000) 19.467 10.960 ( -4.377 -0.000 0.000) 4.377 11.384 ( 1.740 0.000 -0.000) 1.740 11.543 ( 6.865 0.000 -0.000) 6.865 13.944 ( -11.243 -0.000 0.000) 11.243 14.510 ( -8.476 -0.000 0.000) 8.476 15.368 ( -1.536 -0.000 0.000) 1.536 16.962 ( 2.473 0.000 -0.000) 2.473 18.042 ( 1.057 0.000 -0.000) 1.057 18.214 ( 0.818 0.000 -0.000) 0.818 18.235 ( 0.743 0.000 -0.000) 0.743 19.956 ( -3.757 -0.000 0.000) 3.757 20.516 ( -0.099 -0.000 0.000) 0.099 20.996 ( 1.715 0.000 -0.000) 1.715 ======================= Grid point 219 (67/77) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 2.775 -9.690 -0.000) 10.080 2.353 ( 3.593 -15.747 -0.000) 16.151 2.376 ( 1.275 -13.889 -0.000) 13.948 2.536 ( 5.463 -16.087 -0.000) 16.989 2.610 ( 3.233 -1.070 -0.000) 3.405 2.646 ( 2.765 -2.859 -0.000) 3.977 2.804 ( 4.857 -2.202 -0.000) 5.333 2.874 ( 3.076 -4.120 -0.000) 5.142 3.188 ( -3.054 1.855 0.000) 3.573 3.197 ( -6.351 -0.131 0.000) 6.353 3.577 ( -0.956 2.125 0.000) 2.330 3.640 ( -5.350 -5.169 0.000) 7.439 3.779 ( -2.170 29.382 0.000) 29.462 4.088 ( 20.001 -8.262 -0.000) 21.641 4.161 ( 14.477 -2.005 -0.000) 14.615 4.359 ( 10.618 -15.280 -0.000) 18.607 4.432 ( 1.610 7.489 0.000) 7.660 4.486 ( 16.748 -5.892 -0.000) 17.754 5.434 ( 3.462 -2.779 -0.000) 4.439 5.462 ( -0.165 -8.665 -0.000) 8.667 5.826 ( -8.769 -21.898 -0.000) 23.588 5.945 ( -19.424 1.918 0.000) 19.518 6.006 ( -8.008 -16.648 -0.000) 18.474 6.328 ( -14.713 -10.526 0.000) 18.090 6.590 ( -24.162 -4.884 0.000) 24.651 6.871 ( -4.502 -9.276 -0.000) 10.311 6.898 ( -17.213 -6.336 0.000) 18.342 7.140 ( -9.001 -7.269 0.000) 11.569 7.150 ( 10.238 -5.546 -0.000) 11.644 7.279 ( -6.017 -9.546 -0.000) 11.284 7.317 ( -7.404 -10.193 -0.000) 12.598 7.668 ( 15.109 -4.733 -0.000) 15.833 7.739 ( 16.179 -10.665 -0.000) 19.378 8.251 ( 19.941 -2.623 -0.000) 20.113 8.255 ( 15.690 -11.721 -0.000) 19.585 8.658 ( 14.990 -15.540 -0.000) 21.591 8.701 ( 16.823 -5.191 -0.000) 17.606 10.023 ( -2.150 -26.166 -0.000) 26.255 10.940 ( -7.136 1.780 0.000) 7.355 11.267 ( -5.187 -3.431 0.000) 6.220 11.330 ( -4.206 -8.470 -0.000) 9.457 14.262 ( -2.056 20.428 0.000) 20.531 14.709 ( -3.409 13.999 0.000) 14.408 15.497 ( -0.119 12.910 0.000) 12.911 16.927 ( -1.908 1.823 0.000) 2.639 17.634 ( -33.303 0.037 0.000) 33.303 17.865 ( -31.027 -0.320 0.000) 31.029 17.899 ( -25.438 -1.012 0.000) 25.458 20.286 ( 19.760 2.720 -0.000) 19.946 20.696 ( 14.511 -0.014 -0.000) 14.511 21.098 ( 13.024 -3.545 -0.000) 13.498 ======================= Grid point 222 (68/77) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 7.922 -11.043 -0.000) 13.591 2.169 ( 9.901 -14.994 -0.000) 17.968 2.215 ( 10.135 -12.652 -0.000) 16.211 2.344 ( 8.713 -16.002 -0.000) 18.220 2.623 ( 3.639 -4.811 -0.000) 6.032 2.645 ( 3.253 -2.423 -0.000) 4.056 2.877 ( 5.837 -5.172 -0.000) 7.799 2.895 ( 6.108 -2.199 -0.000) 6.491 3.071 ( -3.941 -0.238 0.000) 3.948 3.139 ( -2.271 -0.047 0.000) 2.272 3.443 ( -0.679 -5.257 -0.000) 5.300 3.573 ( -0.192 -0.450 -0.000) 0.489 4.167 ( 10.546 -12.112 -0.000) 16.060 4.436 ( 2.908 26.094 0.000) 26.255 4.489 ( 27.426 -2.527 -0.000) 27.542 4.574 ( 12.686 6.842 -0.000) 14.413 4.598 ( 5.904 -3.130 -0.000) 6.682 4.639 ( 3.690 1.504 -0.000) 3.984 5.178 ( -0.574 -31.255 -0.000) 31.260 5.232 ( 1.350 -13.518 -0.000) 13.586 5.353 ( -33.920 -2.794 0.000) 34.035 5.507 ( 15.012 -8.504 -0.000) 17.253 5.642 ( -11.375 2.264 0.000) 11.598 5.937 ( -13.634 3.384 0.000) 14.048 6.140 ( -16.252 3.092 0.000) 16.543 6.488 ( -6.674 -3.757 0.000) 7.659 6.700 ( 6.831 -9.456 -0.000) 11.665 6.846 ( -11.669 -9.264 0.000) 14.900 6.925 ( 1.168 -5.932 -0.000) 6.046 6.973 ( -1.992 -9.122 -0.000) 9.337 7.371 ( 20.021 -8.331 -0.000) 21.685 7.778 ( 13.547 -16.108 -0.000) 21.047 7.936 ( 19.005 -6.870 -0.000) 20.208 8.269 ( 12.093 -14.903 -0.000) 19.192 8.574 ( 18.751 -7.070 -0.000) 20.040 8.669 ( 15.882 -15.357 -0.000) 22.093 8.927 ( 15.890 -8.248 -0.000) 17.904 9.516 ( 5.951 -23.368 -0.000) 24.114 10.815 ( -8.928 4.115 0.000) 9.831 11.107 ( -4.142 -1.159 0.000) 4.301 11.114 ( -2.401 -4.295 -0.000) 4.921 14.571 ( -7.490 17.071 0.000) 18.642 14.888 ( -8.323 14.000 0.000) 16.287 15.896 ( -1.672 24.875 0.000) 24.931 16.953 ( -36.329 7.140 0.000) 37.024 17.000 ( -4.528 13.156 0.000) 13.914 17.227 ( -31.503 8.323 0.000) 32.583 17.346 ( -23.620 -0.554 0.000) 23.626 20.649 ( 14.753 -4.235 -0.000) 15.349 20.951 ( 12.015 -4.045 -0.000) 12.678 21.271 ( 12.840 -7.250 -0.000) 14.746 ======================= Grid point 231 (69/77) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 10.535 0.000 -0.000) 10.535 2.315 ( 17.293 0.000 -0.000) 17.293 2.383 ( 14.598 0.000 -0.000) 14.598 2.454 ( 18.907 0.000 -0.000) 18.907 2.577 ( 0.326 0.000 -0.000) 0.326 2.619 ( 0.612 0.000 -0.000) 0.612 2.749 ( 3.925 0.000 -0.000) 3.925 2.842 ( 4.781 0.000 -0.000) 4.781 3.234 ( -4.346 -0.000 0.000) 4.346 3.279 ( 0.454 0.000 -0.000) 0.454 3.601 ( -4.199 -0.000 0.000) 4.199 3.728 ( -0.307 -0.000 0.000) 0.307 3.801 ( -28.463 -0.000 0.000) 28.463 3.847 ( 15.949 0.000 -0.000) 15.949 3.956 ( 2.608 0.000 -0.000) 2.608 4.265 ( 6.646 0.000 -0.000) 6.646 4.266 ( 16.393 0.000 -0.000) 16.393 4.430 ( -7.593 -0.000 0.000) 7.593 5.407 ( 2.807 0.000 -0.000) 2.807 5.466 ( 8.542 0.000 -0.000) 8.542 5.897 ( 26.752 0.000 -0.000) 26.752 6.098 ( 17.540 0.000 -0.000) 17.540 6.130 ( -2.537 -0.000 0.000) 2.537 6.472 ( 14.903 0.000 -0.000) 14.903 6.904 ( 8.682 0.000 -0.000) 8.682 6.954 ( 10.071 0.000 -0.000) 10.071 7.093 ( 3.870 0.000 -0.000) 3.870 7.164 ( 10.049 0.000 -0.000) 10.049 7.230 ( 6.774 0.000 -0.000) 6.774 7.288 ( 7.813 0.000 -0.000) 7.813 7.323 ( 5.878 0.000 -0.000) 5.878 7.561 ( 5.072 0.000 -0.000) 5.072 7.646 ( 5.557 0.000 -0.000) 5.557 7.983 ( 2.792 0.000 -0.000) 2.792 8.032 ( 12.799 0.000 -0.000) 12.799 8.467 ( 18.201 0.000 -0.000) 18.201 8.492 ( 6.158 0.000 -0.000) 6.158 10.045 ( 28.137 0.000 -0.000) 28.137 11.013 ( -1.152 -0.000 0.000) 1.152 11.322 ( 4.287 0.000 -0.000) 4.287 11.375 ( 9.201 0.000 -0.000) 9.201 14.283 ( -20.897 -0.000 0.000) 20.897 14.745 ( -14.592 -0.000 0.000) 14.592 15.498 ( -12.568 -0.000 0.000) 12.568 16.941 ( -0.774 -0.000 0.000) 0.774 18.013 ( 1.813 0.000 -0.000) 1.813 18.191 ( 1.375 0.000 -0.000) 1.375 18.213 ( 1.338 0.000 -0.000) 1.338 20.037 ( -3.501 -0.000 0.000) 3.501 20.522 ( -0.189 -0.000 0.000) 0.189 20.944 ( 3.961 0.000 -0.000) 3.961 ======================= Grid point 255 (70/77) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 6.360 -18.778 -0.000) 19.826 2.032 ( 4.645 -13.617 -0.000) 14.388 2.057 ( 4.988 -17.464 -0.000) 18.163 2.175 ( 7.870 -18.734 -0.000) 20.320 2.583 ( 2.512 -2.389 -0.000) 3.466 2.587 ( -0.241 -2.590 -0.000) 2.601 2.767 ( 6.261 -1.708 -0.000) 6.490 2.772 ( 4.160 -6.069 -0.000) 7.358 3.140 ( -2.511 -7.195 -0.000) 7.620 3.221 ( -5.256 -1.065 0.000) 5.363 3.459 ( -1.347 -11.197 -0.000) 11.277 3.603 ( -3.220 0.853 0.000) 3.331 3.959 ( 20.877 -3.568 -0.000) 21.180 3.994 ( 6.049 -12.868 -0.000) 14.219 4.142 ( 18.422 -2.850 -0.000) 18.641 4.336 ( 17.419 -7.893 -0.000) 19.123 4.497 ( 0.047 37.366 0.000) 37.366 4.601 ( 0.800 7.259 0.000) 7.303 5.197 ( -0.048 -18.040 -0.000) 18.040 5.226 ( -1.640 -32.430 -0.000) 32.471 5.297 ( 3.399 -14.596 -0.000) 14.987 5.815 ( -4.871 -0.981 0.000) 4.969 5.975 ( -21.257 0.872 0.000) 21.275 6.142 ( -6.567 -6.579 -0.000) 9.296 6.495 ( -18.649 -4.379 0.000) 19.157 6.663 ( -2.929 -10.964 -0.000) 11.349 6.757 ( -15.150 -7.416 0.000) 16.868 6.980 ( -7.290 -8.253 -0.000) 11.011 7.018 ( 11.157 -7.542 -0.000) 13.467 7.109 ( -9.970 -7.158 0.000) 12.273 7.126 ( -10.639 -8.154 0.000) 13.404 7.501 ( 10.686 -12.239 -0.000) 16.247 7.557 ( 16.219 -6.222 -0.000) 17.372 7.987 ( 15.562 -14.488 -0.000) 21.262 8.176 ( 19.754 -5.497 -0.000) 20.504 8.312 ( 18.275 -18.270 -0.000) 25.841 8.573 ( 17.745 -8.167 -0.000) 19.534 9.427 ( 2.987 -32.699 -0.000) 32.835 10.962 ( -5.259 0.524 0.000) 5.285 11.169 ( -2.496 -7.084 -0.000) 7.510 11.184 ( -3.087 -4.711 -0.000) 5.632 14.683 ( -3.664 20.567 0.000) 20.891 15.025 ( -5.014 16.894 0.000) 17.622 15.915 ( -0.507 28.948 0.000) 28.952 17.015 ( 0.412 7.378 0.000) 7.389 17.635 ( -29.276 0.131 0.000) 29.276 17.861 ( -28.072 0.018 0.000) 28.072 17.881 ( -24.426 -0.721 0.000) 24.437 20.291 ( 18.997 -3.520 -0.000) 19.320 20.675 ( 13.825 -2.462 -0.000) 14.042 20.985 ( 13.879 -7.941 -0.000) 15.990 ======================= Grid point 258 (71/77) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 14.212 -14.212 -0.000) 20.099 1.931 ( 11.308 -11.308 -0.000) 15.992 1.939 ( 14.573 -14.573 -0.000) 20.609 2.048 ( 12.975 -12.975 -0.000) 18.349 2.553 ( 1.827 -1.827 -0.000) 2.584 2.576 ( 4.237 -4.237 -0.000) 5.991 2.757 ( 6.391 -6.391 -0.000) 9.039 2.828 ( 4.313 -4.313 -0.000) 6.099 3.025 ( 5.858 -5.858 -0.000) 8.285 3.116 ( 4.633 -4.633 -0.000) 6.551 3.348 ( 1.554 -1.554 -0.000) 2.198 3.573 ( -1.101 1.101 0.000) 1.557 3.932 ( 8.862 -8.862 -0.000) 12.533 4.366 ( 11.084 -11.084 -0.000) 15.675 4.415 ( 14.782 -14.782 -0.000) 20.905 4.440 ( 9.877 -9.877 -0.000) 13.969 4.554 ( 16.864 -16.864 -0.000) 23.849 4.701 ( -0.259 0.259 0.000) 0.367 4.910 ( 13.876 -13.876 -0.000) 19.623 5.215 ( 16.239 -16.239 -0.000) 22.965 5.257 ( -22.387 22.387 0.000) 31.660 5.374 ( -16.020 16.020 0.000) 22.656 5.808 ( -10.281 10.281 0.000) 14.540 6.020 ( -4.272 4.272 0.000) 6.041 6.247 ( -7.691 7.691 0.000) 10.876 6.447 ( -1.816 1.816 0.000) 2.568 6.518 ( 7.247 -7.247 -0.000) 10.249 6.826 ( 3.446 -3.446 -0.000) 4.873 6.838 ( -6.741 6.741 0.000) 9.533 6.899 ( -1.359 1.359 0.000) 1.922 7.143 ( 14.548 -14.548 -0.000) 20.574 7.476 ( 13.098 -13.098 -0.000) 18.524 7.730 ( 13.997 -13.997 -0.000) 19.795 7.970 ( 14.125 -14.125 -0.000) 19.975 8.292 ( 18.318 -18.318 -0.000) 25.906 8.394 ( 14.874 -14.874 -0.000) 21.035 8.695 ( 14.899 -14.899 -0.000) 21.071 9.065 ( 20.403 -20.403 -0.000) 28.855 10.898 ( -3.829 3.829 0.000) 5.415 11.060 ( 1.146 -1.146 -0.000) 1.621 11.089 ( 0.539 -0.539 -0.000) 0.762 14.877 ( -13.500 13.500 0.000) 19.092 15.157 ( -12.255 12.255 0.000) 17.331 16.380 ( -19.373 19.373 0.000) 27.398 17.190 ( -18.203 18.203 0.000) 25.743 17.221 ( -4.096 4.096 0.000) 5.792 17.458 ( -16.112 16.112 0.000) 22.786 17.467 ( -16.148 16.148 0.000) 22.837 20.468 ( 14.343 -14.343 -0.000) 20.285 20.817 ( 9.497 -9.497 -0.000) 13.431 21.069 ( 12.934 -12.934 -0.000) 18.291 ======================= Grid point 264 (72/77) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 20.214 0.000 -0.000) 20.214 1.984 ( 14.753 0.000 -0.000) 14.753 2.019 ( 21.218 0.000 -0.000) 21.218 2.073 ( 18.693 0.000 -0.000) 18.693 2.556 ( 1.827 0.000 -0.000) 1.827 2.613 ( 0.104 0.000 -0.000) 0.104 2.679 ( 2.951 0.000 -0.000) 2.951 2.727 ( 6.832 0.000 -0.000) 6.832 3.165 ( 13.193 0.000 -0.000) 13.193 3.291 ( 6.134 0.000 -0.000) 6.134 3.490 ( 11.992 0.000 -0.000) 11.992 3.679 ( -3.685 -0.000 0.000) 3.685 3.732 ( -0.102 -0.000 0.000) 0.102 3.897 ( 3.082 0.000 -0.000) 3.082 3.934 ( 11.498 0.000 -0.000) 11.498 4.115 ( 7.977 0.000 -0.000) 7.977 4.498 ( -36.964 -0.000 0.000) 36.964 4.593 ( -7.148 -0.000 0.000) 7.148 5.203 ( 18.111 0.000 -0.000) 18.111 5.215 ( 22.624 0.000 -0.000) 22.624 5.307 ( 25.651 0.000 -0.000) 25.651 5.860 ( 2.603 0.000 -0.000) 2.603 6.159 ( 1.209 0.000 -0.000) 1.209 6.219 ( 6.961 0.000 -0.000) 6.961 6.712 ( 10.008 0.000 -0.000) 10.008 6.732 ( 11.585 0.000 -0.000) 11.585 6.933 ( 12.455 0.000 -0.000) 12.455 7.004 ( 4.837 0.000 -0.000) 4.837 7.074 ( 8.293 0.000 -0.000) 8.293 7.113 ( 9.169 0.000 -0.000) 9.169 7.191 ( 7.274 0.000 -0.000) 7.274 7.451 ( 5.617 0.000 -0.000) 5.617 7.527 ( 5.986 0.000 -0.000) 5.986 7.750 ( 14.541 0.000 -0.000) 14.541 7.914 ( 4.518 0.000 -0.000) 4.518 8.062 ( 21.275 0.000 -0.000) 21.275 8.350 ( 8.487 0.000 -0.000) 8.487 9.397 ( 36.198 0.000 -0.000) 36.198 11.016 ( 0.781 0.000 -0.000) 0.781 11.197 ( 8.019 0.000 -0.000) 8.019 11.217 ( 5.959 0.000 -0.000) 5.959 14.720 ( -21.848 -0.000 0.000) 21.848 15.078 ( -17.967 -0.000 0.000) 17.967 15.920 ( -29.887 -0.000 0.000) 29.887 17.010 ( -6.644 -0.000 0.000) 6.644 17.973 ( 2.073 0.000 -0.000) 2.073 18.161 ( 1.563 0.000 -0.000) 1.563 18.184 ( 1.554 0.000 -0.000) 1.554 20.049 ( 3.851 0.000 -0.000) 3.851 20.507 ( 2.072 0.000 -0.000) 2.072 20.820 ( 8.666 0.000 -0.000) 8.666 ======================= Grid point 292 (73/77) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 8.897 -17.311 -0.000) 19.464 1.671 ( 10.967 -20.646 -0.000) 23.378 1.738 ( 7.234 -15.014 -0.000) 16.666 1.814 ( 10.046 -17.122 -0.000) 19.851 2.500 ( 2.233 -6.596 -0.000) 6.964 2.554 ( -1.918 -0.514 0.000) 1.986 2.634 ( 5.878 -7.144 -0.000) 9.251 2.729 ( 5.356 -2.202 -0.000) 5.791 2.840 ( 10.284 -22.185 -0.000) 24.452 2.949 ( 8.813 -21.167 -0.000) 22.929 3.422 ( -7.310 5.121 0.000) 8.925 3.635 ( -4.989 2.607 0.000) 5.629 3.837 ( 1.344 -1.671 -0.000) 2.145 3.935 ( 19.505 0.423 -0.000) 19.510 4.077 ( 15.459 -4.036 -0.000) 15.977 4.176 ( 15.486 -7.955 -0.000) 17.410 4.539 ( -2.375 -30.445 -0.000) 30.538 4.654 ( 3.486 -8.416 -0.000) 9.109 4.746 ( 3.154 -21.935 -0.000) 22.161 5.012 ( 2.929 -8.008 -0.000) 8.527 5.305 ( 0.424 38.041 0.000) 38.043 5.957 ( -3.957 13.158 0.000) 13.740 5.981 ( -23.815 0.293 0.000) 23.817 6.087 ( -2.055 0.906 0.000) 2.246 6.428 ( -9.406 -1.668 0.000) 9.553 6.454 ( -1.514 -9.209 -0.000) 9.333 6.612 ( -11.201 -6.703 0.000) 13.054 6.826 ( -4.637 -6.597 -0.000) 8.064 6.852 ( 9.701 -8.773 -0.000) 13.079 6.991 ( -5.940 -4.759 0.000) 7.611 6.995 ( -3.179 -5.240 -0.000) 6.129 7.291 ( 1.529 -7.345 -0.000) 7.503 7.420 ( 13.616 -7.346 -0.000) 15.471 7.695 ( 13.690 -13.872 -0.000) 19.490 7.918 ( 18.093 -18.843 -0.000) 26.123 8.032 ( 19.328 -11.102 -0.000) 22.289 8.352 ( 17.667 -14.114 -0.000) 22.613 8.728 ( 12.552 -36.148 -0.000) 38.265 10.951 ( -1.219 -2.639 -0.000) 2.907 11.059 ( -0.664 -3.651 -0.000) 3.711 11.093 ( -0.896 -3.324 -0.000) 3.443 15.108 ( -8.902 23.135 0.000) 24.788 15.360 ( -7.451 15.698 0.000) 17.377 16.615 ( -5.535 38.334 0.000) 38.731 17.240 ( 0.094 15.187 0.000) 15.187 17.646 ( -23.317 1.324 0.000) 23.354 17.874 ( -22.184 1.590 0.000) 22.241 17.877 ( -21.179 0.586 0.000) 21.187 20.090 ( 21.230 -17.552 -0.000) 27.546 20.583 ( 12.494 -6.967 -0.000) 14.305 20.771 ( 15.153 -13.697 -0.000) 20.426 ======================= Grid point 298 (74/77) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 18.332 0.000 -0.000) 18.332 1.548 ( 25.006 0.000 -0.000) 25.006 1.662 ( 16.650 0.000 -0.000) 16.650 1.699 ( 19.314 0.000 -0.000) 19.314 2.504 ( 3.218 0.000 -0.000) 3.218 2.541 ( 13.566 0.000 -0.000) 13.566 2.613 ( -0.130 -0.000 0.000) 0.130 2.635 ( 1.625 0.000 -0.000) 1.625 2.719 ( 29.145 0.000 -0.000) 29.145 2.853 ( 24.493 0.000 -0.000) 24.493 3.542 ( -7.509 -0.000 0.000) 7.509 3.732 ( 0.141 0.000 -0.000) 0.141 3.735 ( -1.206 -0.000 0.000) 1.206 3.839 ( 2.619 0.000 -0.000) 2.619 3.854 ( -3.728 -0.000 0.000) 3.728 3.961 ( 6.953 0.000 -0.000) 6.953 4.562 ( 24.156 0.000 -0.000) 24.156 4.618 ( 19.543 0.000 -0.000) 19.543 4.725 ( 24.046 0.000 -0.000) 24.046 5.008 ( 2.514 0.000 -0.000) 2.514 5.299 ( -37.235 -0.000 0.000) 37.235 5.993 ( -13.796 -0.000 0.000) 13.796 6.102 ( 0.222 0.000 -0.000) 0.222 6.209 ( -2.307 -0.000 0.000) 2.307 6.507 ( 10.251 0.000 -0.000) 10.251 6.519 ( 8.818 0.000 -0.000) 8.818 6.686 ( 11.458 0.000 -0.000) 11.458 6.890 ( 6.936 0.000 -0.000) 6.936 6.933 ( 4.750 0.000 -0.000) 4.750 6.936 ( 8.117 0.000 -0.000) 8.117 7.023 ( 9.708 0.000 -0.000) 9.708 7.346 ( 4.616 0.000 -0.000) 4.616 7.416 ( 4.837 0.000 -0.000) 4.837 7.479 ( 11.612 0.000 -0.000) 11.612 7.645 ( 19.508 0.000 -0.000) 19.508 7.779 ( 9.523 0.000 -0.000) 9.523 8.127 ( 14.313 0.000 -0.000) 14.313 8.594 ( 43.673 0.000 -0.000) 43.673 10.959 ( 6.506 0.000 -0.000) 6.506 11.069 ( 4.424 0.000 -0.000) 4.424 11.106 ( 3.574 0.000 -0.000) 3.574 15.204 ( -28.929 -0.000 0.000) 28.929 15.438 ( -17.111 -0.000 0.000) 17.111 16.663 ( -42.183 -0.000 0.000) 42.183 17.239 ( -16.960 -0.000 0.000) 16.960 17.933 ( 1.778 0.000 -0.000) 1.778 18.131 ( 1.338 0.000 -0.000) 1.338 18.154 ( 1.343 0.000 -0.000) 1.343 19.809 ( 21.894 0.000 -0.000) 21.894 20.425 ( 6.342 0.000 -0.000) 6.342 20.584 ( 15.386 0.000 -0.000) 15.386 ======================= Grid point 330 (75/77) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 17.506 -17.506 -0.000) 24.757 1.348 ( 9.512 -9.512 -0.000) 13.452 1.457 ( 18.265 -18.265 -0.000) 25.831 1.468 ( 10.654 -10.654 -0.000) 15.067 2.296 ( 10.935 -10.935 -0.000) 15.464 2.355 ( 22.435 -22.435 -0.000) 31.728 2.517 ( 4.938 -4.938 -0.000) 6.984 2.568 ( -1.767 1.767 0.000) 2.499 2.608 ( 10.134 -10.134 -0.000) 14.332 2.678 ( 2.863 -2.863 -0.000) 4.049 3.560 ( -8.098 8.098 0.000) 11.452 3.687 ( -2.579 2.579 0.000) 3.647 3.905 ( -6.338 6.338 0.000) 8.964 3.915 ( 9.145 -9.145 -0.000) 12.933 3.955 ( 8.162 -8.162 -0.000) 11.543 4.010 ( 9.291 -9.291 -0.000) 13.140 4.034 ( 10.706 -10.706 -0.000) 15.140 4.378 ( 11.970 -11.970 -0.000) 16.928 4.388 ( 12.587 -12.587 -0.000) 17.801 5.049 ( -7.671 7.671 0.000) 10.849 5.861 ( -7.771 7.771 0.000) 10.990 6.116 ( -14.014 14.014 0.000) 19.819 6.159 ( -10.264 10.264 0.000) 14.516 6.220 ( -8.740 8.740 0.000) 12.361 6.323 ( 2.654 -2.654 -0.000) 3.753 6.470 ( -4.371 4.371 0.000) 6.182 6.490 ( 3.936 -3.936 -0.000) 5.566 6.704 ( 2.945 -2.945 -0.000) 4.165 6.743 ( 0.395 -0.395 -0.000) 0.559 6.896 ( 5.490 -5.490 -0.000) 7.764 6.902 ( 3.905 -3.905 -0.000) 5.522 7.242 ( -2.246 2.246 0.000) 3.176 7.282 ( 4.810 -4.810 -0.000) 6.803 7.452 ( 10.174 -10.174 -0.000) 14.388 7.543 ( 17.805 -17.805 -0.000) 25.180 7.748 ( 16.410 -16.410 -0.000) 23.208 8.015 ( 18.218 -18.218 -0.000) 25.764 8.033 ( 30.239 -30.239 -0.000) 42.764 10.835 ( 7.339 -7.339 -0.000) 10.379 11.021 ( 0.454 -0.454 -0.000) 0.641 11.074 ( -0.533 0.533 0.000) 0.754 15.626 ( -9.967 9.967 0.000) 14.096 15.644 ( -28.782 28.782 0.000) 40.703 17.310 ( -24.982 24.982 0.000) 35.330 17.579 ( -14.545 14.545 0.000) 20.569 17.725 ( -8.560 8.560 0.000) 12.106 17.942 ( -7.976 7.976 0.000) 11.280 17.958 ( -8.230 8.230 0.000) 11.638 19.578 ( 31.972 -31.972 -0.000) 45.215 20.396 ( 10.913 -10.913 -0.000) 15.433 20.428 ( 19.267 -19.267 -0.000) 27.248 ======================= Grid point 333 (76/77) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 21.770 0.000 -0.000) 21.770 1.228 ( 28.530 0.000 -0.000) 28.530 1.256 ( 7.673 0.000 -0.000) 7.673 1.355 ( 12.571 0.000 -0.000) 12.571 2.096 ( 29.372 0.000 -0.000) 29.372 2.186 ( 14.812 0.000 -0.000) 14.812 2.440 ( 2.767 0.000 -0.000) 2.767 2.528 ( 9.996 0.000 -0.000) 9.996 2.616 ( -0.128 -0.000 0.000) 0.128 2.620 ( 0.304 0.000 -0.000) 0.304 3.700 ( -7.657 -0.000 0.000) 7.657 3.728 ( 0.173 0.000 -0.000) 0.173 3.756 ( -1.370 -0.000 0.000) 1.370 3.797 ( 1.476 0.000 -0.000) 1.476 3.849 ( 3.901 0.000 -0.000) 3.901 4.000 ( -8.017 -0.000 0.000) 8.017 4.006 ( 23.842 0.000 -0.000) 23.842 4.261 ( 16.454 0.000 -0.000) 16.454 4.270 ( 17.815 0.000 -0.000) 17.815 5.171 ( -15.822 -0.000 0.000) 15.822 5.898 ( -15.909 -0.000 0.000) 15.909 6.167 ( -6.461 -0.000 0.000) 6.461 6.304 ( -10.582 -0.000 0.000) 10.582 6.339 ( 6.047 0.000 -0.000) 6.047 6.374 ( 5.181 0.000 -0.000) 5.181 6.386 ( -19.283 -0.000 0.000) 19.283 6.539 ( -2.168 -0.000 0.000) 2.168 6.766 ( 4.607 0.000 -0.000) 4.607 6.803 ( 4.771 0.000 -0.000) 4.771 6.806 ( 11.137 0.000 -0.000) 11.137 6.865 ( 2.220 0.000 -0.000) 2.220 7.272 ( 2.557 0.000 -0.000) 2.557 7.282 ( 19.356 0.000 -0.000) 19.356 7.304 ( 5.748 0.000 -0.000) 5.748 7.339 ( 2.653 0.000 -0.000) 2.653 7.518 ( 16.069 0.000 -0.000) 16.069 7.678 ( 42.323 0.000 -0.000) 42.323 7.769 ( 20.581 0.000 -0.000) 20.581 10.743 ( 13.172 0.000 -0.000) 13.172 11.021 ( 0.622 0.000 -0.000) 0.622 11.083 ( -0.124 -0.000 0.000) 0.124 15.731 ( -11.167 -0.000 0.000) 11.167 16.020 ( -55.613 -0.000 0.000) 55.613 17.517 ( -39.284 -0.000 0.000) 39.284 17.706 ( -28.184 -0.000 0.000) 28.184 17.905 ( 1.019 0.000 -0.000) 1.019 18.109 ( 0.766 0.000 -0.000) 0.766 18.132 ( 0.773 0.000 -0.000) 0.773 19.096 ( 50.911 0.000 -0.000) 50.911 20.172 ( 24.913 0.000 -0.000) 24.913 20.247 ( 11.096 0.000 -0.000) 11.096 ======================= Grid point 369 (77/77) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.000 0.000 -0.000) 0.000 0.802 ( 0.000 0.000 -0.000) 0.000 1.217 ( -0.000 -0.000 0.000) 0.000 1.217 ( -0.000 -0.000 0.000) 0.000 1.731 ( -0.000 -0.000 0.000) 0.000 2.061 ( -0.000 -0.000 0.000) 0.000 2.409 ( -0.000 -0.000 0.000) 0.000 2.409 ( -0.000 -0.000 0.000) 0.000 2.618 ( -0.000 -0.000 0.000) 0.000 2.618 ( -0.000 -0.000 0.000) 0.000 3.726 ( -0.000 -0.000 0.000) 0.000 3.726 ( -0.000 -0.000 0.000) 0.000 3.782 ( -0.000 -0.000 0.000) 0.000 3.782 ( -0.000 -0.000 0.000) 0.000 3.810 ( -0.000 -0.000 0.000) 0.000 3.810 ( -0.000 -0.000 0.000) 0.000 4.001 ( -0.000 -0.000 0.000) 0.000 4.061 ( -0.000 -0.000 0.000) 0.000 4.173 ( -0.000 -0.000 0.000) 0.000 5.461 ( 0.000 0.000 -0.000) 0.000 6.013 ( -0.000 -0.000 0.000) 0.000 6.277 ( 0.000 0.000 -0.000) 0.000 6.277 ( 0.000 0.000 -0.000) 0.000 6.321 ( -0.000 -0.000 0.000) 0.000 6.321 ( -0.000 -0.000 0.000) 0.000 6.634 ( 0.000 0.000 -0.000) 0.000 6.719 ( 0.000 0.000 -0.000) 0.000 6.719 ( 0.000 0.000 -0.000) 0.000 6.753 ( -0.000 -0.000 0.000) 0.000 6.753 ( -0.000 -0.000 0.000) 0.000 6.843 ( -0.000 -0.000 0.000) 0.000 6.843 ( -0.000 -0.000 0.000) 0.000 7.246 ( -0.000 -0.000 0.000) 0.000 7.246 ( -0.000 -0.000 0.000) 0.000 7.268 ( -0.000 -0.000 0.000) 0.000 7.312 ( -0.000 -0.000 0.000) 0.000 7.312 ( -0.000 -0.000 0.000) 0.000 7.457 ( -0.000 -0.000 0.000) 0.000 10.568 ( -0.000 -0.000 0.000) 0.000 11.021 ( 0.000 0.000 -0.000) 0.000 11.086 ( -0.000 -0.000 0.000) 0.000 15.851 ( -0.000 -0.000 0.000) 0.000 17.159 ( -0.000 -0.000 0.000) 0.000 17.894 ( -0.000 -0.000 0.000) 0.000 17.894 ( -0.000 -0.000 0.000) 0.000 18.102 ( -0.000 -0.000 0.000) 0.000 18.102 ( -0.000 -0.000 0.000) 0.000 18.124 ( -0.000 -0.000 0.000) 0.000 18.124 ( -0.000 -0.000 0.000) 0.000 19.820 ( -0.000 -0.000 0.000) 0.000 20.082 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/29376 10.0 1057.846 1057.846 1014.741 -0.000 -0.000 0.000 3/29376 20.0 247.580 247.580 102.706 -0.000 -0.000 0.000 3/29376 30.0 89.197 89.197 33.961 -0.000 -0.000 0.000 3/29376 40.0 47.354 47.354 18.251 -0.000 -0.000 0.000 3/29376 50.0 30.994 30.994 12.107 -0.000 -0.000 0.000 3/29376 60.0 22.857 22.857 8.944 -0.000 -0.000 0.000 3/29376 70.0 18.160 18.160 7.055 -0.000 -0.000 0.000 3/29376 80.0 15.156 15.156 5.818 -0.000 -0.000 0.000 3/29376 90.0 13.083 13.083 4.953 -0.000 -0.000 0.000 3/29376 100.0 11.566 11.566 4.318 -0.000 -0.000 0.000 3/29376 110.0 10.406 10.406 3.833 -0.000 -0.000 0.000 3/29376 120.0 9.485 9.485 3.452 -0.000 -0.000 0.000 3/29376 130.0 8.733 8.733 3.145 -0.000 -0.000 0.000 3/29376 140.0 8.104 8.104 2.891 -0.000 -0.000 0.000 3/29376 150.0 7.570 7.570 2.678 -0.000 -0.000 0.000 3/29376 160.0 7.108 7.108 2.496 -0.000 -0.000 0.000 3/29376 170.0 6.704 6.704 2.339 -0.000 -0.000 0.000 3/29376 180.0 6.347 6.347 2.202 -0.000 -0.000 0.000 3/29376 190.0 6.029 6.029 2.081 -0.000 -0.000 0.000 3/29376 200.0 5.742 5.742 1.973 -0.000 -0.000 0.000 3/29376 210.0 5.483 5.483 1.876 -0.000 -0.000 0.000 3/29376 220.0 5.248 5.248 1.789 -0.000 -0.000 0.000 3/29376 230.0 5.032 5.032 1.710 -0.000 -0.000 0.000 3/29376 240.0 4.834 4.834 1.638 -0.000 -0.000 0.000 3/29376 250.0 4.651 4.651 1.572 -0.000 -0.000 0.000 3/29376 260.0 4.482 4.482 1.511 -0.000 -0.000 0.000 3/29376 270.0 4.325 4.325 1.455 -0.000 -0.000 0.000 3/29376 280.0 4.178 4.178 1.403 -0.000 -0.000 0.000 3/29376 290.0 4.042 4.042 1.355 -0.000 -0.000 0.000 3/29376 300.0 3.914 3.914 1.310 -0.000 -0.000 0.000 3/29376 310.0 3.793 3.793 1.267 -0.000 -0.000 0.000 3/29376 320.0 3.680 3.680 1.228 -0.000 -0.000 0.000 3/29376 330.0 3.574 3.574 1.191 -0.000 -0.000 0.000 3/29376 340.0 3.474 3.474 1.156 -0.000 -0.000 0.000 3/29376 350.0 3.379 3.379 1.123 -0.000 -0.000 0.000 3/29376 360.0 3.289 3.289 1.092 -0.000 -0.000 0.000 3/29376 370.0 3.204 3.204 1.063 -0.000 -0.000 0.000 3/29376 380.0 3.123 3.123 1.035 -0.000 -0.000 0.000 3/29376 390.0 3.046 3.046 1.009 -0.000 -0.000 0.000 3/29376 400.0 2.972 2.972 0.984 -0.000 -0.000 0.000 3/29376 410.0 2.902 2.902 0.960 -0.000 -0.000 0.000 3/29376 420.0 2.836 2.836 0.937 -0.000 -0.000 0.000 3/29376 430.0 2.772 2.772 0.916 -0.000 -0.000 0.000 3/29376 440.0 2.711 2.711 0.895 -0.000 -0.000 0.000 3/29376 450.0 2.653 2.653 0.875 -0.000 -0.000 0.000 3/29376 460.0 2.597 2.597 0.856 -0.000 -0.000 0.000 3/29376 470.0 2.543 2.543 0.838 -0.000 -0.000 0.000 3/29376 480.0 2.492 2.492 0.821 -0.000 -0.000 0.000 3/29376 490.0 2.442 2.442 0.804 -0.000 -0.000 0.000 3/29376 500.0 2.395 2.395 0.788 -0.000 -0.000 0.000 3/29376 510.0 2.349 2.349 0.773 -0.000 -0.000 0.000 3/29376 520.0 2.305 2.305 0.758 -0.000 -0.000 0.000 3/29376 530.0 2.263 2.263 0.744 -0.000 -0.000 0.000 3/29376 540.0 2.222 2.222 0.730 -0.000 -0.000 0.000 3/29376 550.0 2.182 2.182 0.717 -0.000 -0.000 0.000 3/29376 560.0 2.144 2.144 0.705 -0.000 -0.000 0.000 3/29376 570.0 2.107 2.107 0.692 -0.000 -0.000 0.000 3/29376 580.0 2.072 2.072 0.680 -0.000 -0.000 0.000 3/29376 590.0 2.038 2.038 0.669 -0.000 -0.000 0.000 3/29376 600.0 2.004 2.004 0.658 -0.000 -0.000 0.000 3/29376 610.0 1.972 1.972 0.647 -0.000 -0.000 0.000 3/29376 620.0 1.941 1.941 0.637 -0.000 -0.000 0.000 3/29376 630.0 1.911 1.911 0.627 -0.000 -0.000 0.000 3/29376 640.0 1.881 1.881 0.617 -0.000 -0.000 0.000 3/29376 650.0 1.853 1.853 0.608 -0.000 -0.000 0.000 3/29376 660.0 1.825 1.825 0.598 -0.000 -0.000 0.000 3/29376 670.0 1.799 1.799 0.590 -0.000 -0.000 0.000 3/29376 680.0 1.773 1.773 0.581 -0.000 -0.000 0.000 3/29376 690.0 1.747 1.747 0.573 -0.000 -0.000 0.000 3/29376 700.0 1.723 1.723 0.564 -0.000 -0.000 0.000 3/29376 710.0 1.699 1.699 0.556 -0.000 -0.000 0.000 3/29376 720.0 1.676 1.676 0.549 -0.000 -0.000 0.000 3/29376 730.0 1.653 1.653 0.541 -0.000 -0.000 0.000 3/29376 740.0 1.631 1.631 0.534 -0.000 -0.000 0.000 3/29376 750.0 1.610 1.610 0.527 -0.000 -0.000 0.000 3/29376 760.0 1.589 1.589 0.520 -0.000 -0.000 0.000 3/29376 770.0 1.568 1.568 0.513 -0.000 -0.000 0.000 3/29376 780.0 1.549 1.549 0.507 -0.000 -0.000 0.000 3/29376 790.0 1.529 1.529 0.500 -0.000 -0.000 0.000 3/29376 800.0 1.510 1.510 0.494 -0.000 -0.000 0.000 3/29376 810.0 1.492 1.492 0.488 -0.000 -0.000 0.000 3/29376 820.0 1.474 1.474 0.482 -0.000 -0.000 0.000 3/29376 830.0 1.456 1.456 0.476 -0.000 -0.000 0.000 3/29376 840.0 1.439 1.439 0.471 -0.000 -0.000 0.000 3/29376 850.0 1.423 1.423 0.465 -0.000 -0.000 0.000 3/29376 860.0 1.406 1.406 0.460 -0.000 -0.000 0.000 3/29376 870.0 1.390 1.390 0.455 -0.000 -0.000 0.000 3/29376 880.0 1.375 1.375 0.449 -0.000 -0.000 0.000 3/29376 890.0 1.359 1.359 0.444 -0.000 -0.000 0.000 3/29376 900.0 1.344 1.344 0.439 -0.000 -0.000 0.000 3/29376 910.0 1.330 1.330 0.435 -0.000 -0.000 0.000 3/29376 920.0 1.315 1.315 0.430 -0.000 -0.000 0.000 3/29376 930.0 1.301 1.301 0.425 -0.000 -0.000 0.000 3/29376 940.0 1.288 1.288 0.421 -0.000 -0.000 0.000 3/29376 950.0 1.274 1.274 0.416 -0.000 -0.000 0.000 3/29376 960.0 1.261 1.261 0.412 -0.000 -0.000 0.000 3/29376 970.0 1.248 1.248 0.408 -0.000 -0.000 0.000 3/29376 980.0 1.236 1.236 0.404 -0.000 -0.000 0.000 3/29376 990.0 1.223 1.223 0.400 -0.000 -0.000 0.000 3/29376 1000.0 1.211 1.211 0.396 -0.000 -0.000 0.000 3/29376 Thermal conductivity related properties were written into "kappa-m21224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:03:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|