----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:39:49]------------------------- 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: Ibam (72) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.339898500000000 6.525162225000000 7.696377410000001 b 3.339898500000000 -6.525162225000000 7.696377410000001 c 3.339898500000000 6.525162225000000 -7.696377410000001 Atomic positions (fractional): *1 Cs 0.37711464855569 0.23158568055685 0.60870032911254 132.905 2 Cs 0.87711464855569 0.26841431944314 0.14552896799883 132.905 3 Cs 0.12288535144431 0.73158568055686 0.85447103200117 132.905 4 Cs 0.62288535144431 0.76841431944314 0.39129967088746 132.905 *5 Cd 0.47879014820501 0.75000000000000 0.72879014820501 112.411 *6 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 7 Cd 0.97879014820501 0.25000000000000 0.72879014820501 112.411 8 Cd 0.02120985179499 0.75000000000000 0.27120985179499 112.411 9 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 10 Cd 0.52120985179499 0.25000000000000 0.27120985179499 112.411 *11 Te 0.77044170396927 0.41388831788895 0.90372984411171 127.600 12 Te 0.72955829603073 0.63328814014244 0.64344661391968 127.600 13 Te 0.27044170396927 0.36671185985756 0.35655338608032 127.600 14 Te 0.51015847377724 0.86671185985756 0.09627015588829 127.600 15 Te 0.22955829603073 0.58611168211105 0.09627015588829 127.600 16 Te 0.01015847377724 0.91388831788895 0.64344661391968 127.600 17 Te 0.98984152622276 0.08611168211105 0.35655338608032 127.600 18 Te 0.48984152622276 0.13328814014244 0.90372984411171 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.679797000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.050324450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.392754820000002 Atomic positions (fractional): *1 Cs 0.23158568055685 0.37711464855569 0.00000000000000 132.905 > 1 2 Cs 0.26841431944314 0.87711464855569 0.00000000000000 132.905 > 2 3 Cs 0.73158568055686 0.12288535144431 0.00000000000000 132.905 > 3 4 Cs 0.76841431944314 0.62288535144431 0.00000000000000 132.905 > 4 5 Cs 0.73158568055686 0.87711464855569 0.50000000000000 132.905 > 1 6 Cs 0.76841431944314 0.37711464855569 0.50000000000000 132.905 > 2 7 Cs 0.23158568055685 0.62288535144431 0.50000000000000 132.905 > 3 8 Cs 0.26841431944314 0.12288535144431 0.50000000000000 132.905 > 4 *9 Cd 0.00000000000000 0.72879014820501 0.75000000000000 112.411 > 5 *10 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 6 11 Cd 0.00000000000000 0.72879014820501 0.25000000000000 112.411 > 7 12 Cd 0.00000000000000 0.27120985179499 0.75000000000000 112.411 > 8 13 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 9 14 Cd 0.00000000000000 0.27120985179499 0.25000000000000 112.411 > 10 15 Cd 0.50000000000000 0.22879014820501 0.25000000000000 112.411 > 5 16 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 6 17 Cd 0.50000000000000 0.22879014820501 0.75000000000000 112.411 > 7 18 Cd 0.50000000000000 0.77120985179499 0.25000000000000 112.411 > 8 19 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 9 20 Cd 0.50000000000000 0.77120985179499 0.75000000000000 112.411 > 10 *21 Te 0.27358822901570 0.63014161509601 0.14030008887325 127.600 > 11 22 Te 0.27358822901570 0.36985838490399 0.35969991112675 127.600 > 12 23 Te 0.72641177098430 0.63014161509601 0.64030008887325 127.600 > 13 24 Te 0.72641177098430 0.36985838490399 0.14030008887325 127.600 > 14 25 Te 0.72641177098430 0.36985838490399 0.85969991112675 127.600 > 15 26 Te 0.27358822901570 0.36985838490399 0.64030008887325 127.600 > 16 27 Te 0.72641177098430 0.63014161509601 0.35969991112675 127.600 > 17 28 Te 0.27358822901570 0.63014161509601 0.85969991112675 127.600 > 18 29 Te 0.77358822901570 0.13014161509601 0.64030008887325 127.600 > 11 30 Te 0.77358822901570 0.86985838490399 0.85969991112675 127.600 > 12 31 Te 0.22641177098431 0.13014161509601 0.14030008887325 127.600 > 13 32 Te 0.22641177098431 0.86985838490399 0.64030008887325 127.600 > 14 33 Te 0.22641177098431 0.86985838490399 0.35969991112675 127.600 > 15 34 Te 0.77358822901570 0.86985838490399 0.14030008887325 127.600 > 16 35 Te 0.22641177098431 0.13014161509601 0.85969991112675 127.600 > 17 36 Te 0.77358822901570 0.13014161509601 0.35969991112675 127.600 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.359594000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.100648899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.392754820000002 Atomic positions (fractional): *1 Cs 0.11579284027843 0.18855732427784 0.00000000000000 132.905 > 1 2 Cs 0.61579284027843 0.18855732427784 0.00000000000000 132.905 > 1 3 Cs 0.11579284027843 0.68855732427784 0.00000000000000 132.905 > 1 4 Cs 0.61579284027843 0.68855732427784 0.00000000000000 132.905 > 1 5 Cs 0.13420715972157 0.43855732427784 0.00000000000000 132.905 > 2 6 Cs 0.63420715972157 0.43855732427784 0.00000000000000 132.905 > 2 7 Cs 0.13420715972157 0.93855732427784 0.00000000000000 132.905 > 2 8 Cs 0.63420715972157 0.93855732427784 0.00000000000000 132.905 > 2 9 Cs 0.36579284027843 0.06144267572216 0.00000000000000 132.905 > 3 10 Cs 0.86579284027843 0.06144267572216 0.00000000000000 132.905 > 3 11 Cs 0.36579284027843 0.56144267572216 0.00000000000000 132.905 > 3 12 Cs 0.86579284027843 0.56144267572216 0.00000000000000 132.905 > 3 13 Cs 0.38420715972157 0.31144267572216 0.00000000000000 132.905 > 4 14 Cs 0.88420715972157 0.31144267572216 0.00000000000000 132.905 > 4 15 Cs 0.38420715972157 0.81144267572216 0.00000000000000 132.905 > 4 16 Cs 0.88420715972157 0.81144267572216 0.00000000000000 132.905 > 4 17 Cs 0.36579284027843 0.43855732427784 0.50000000000000 132.905 > 1 18 Cs 0.86579284027843 0.43855732427784 0.50000000000000 132.905 > 1 19 Cs 0.36579284027843 0.93855732427784 0.50000000000000 132.905 > 1 20 Cs 0.86579284027843 0.93855732427784 0.50000000000000 132.905 > 1 21 Cs 0.38420715972157 0.18855732427784 0.50000000000000 132.905 > 2 22 Cs 0.88420715972157 0.18855732427784 0.50000000000000 132.905 > 2 23 Cs 0.38420715972157 0.68855732427784 0.50000000000000 132.905 > 2 24 Cs 0.88420715972157 0.68855732427784 0.50000000000000 132.905 > 2 25 Cs 0.11579284027843 0.31144267572216 0.50000000000000 132.905 > 3 26 Cs 0.61579284027843 0.31144267572216 0.50000000000000 132.905 > 3 27 Cs 0.11579284027843 0.81144267572216 0.50000000000000 132.905 > 3 28 Cs 0.61579284027843 0.81144267572216 0.50000000000000 132.905 > 3 29 Cs 0.13420715972157 0.06144267572216 0.50000000000000 132.905 > 4 30 Cs 0.63420715972157 0.06144267572216 0.50000000000000 132.905 > 4 31 Cs 0.13420715972157 0.56144267572216 0.50000000000000 132.905 > 4 32 Cs 0.63420715972157 0.56144267572216 0.50000000000000 132.905 > 4 *33 Cd 0.00000000000000 0.36439507410251 0.75000000000000 112.411 > 5 34 Cd 0.50000000000000 0.36439507410251 0.75000000000000 112.411 > 5 35 Cd 0.00000000000000 0.86439507410251 0.75000000000000 112.411 > 5 36 Cd 0.50000000000000 0.86439507410251 0.75000000000000 112.411 > 5 *37 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 6 38 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 6 39 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 6 40 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 6 41 Cd 0.00000000000000 0.36439507410251 0.25000000000000 112.411 > 7 42 Cd 0.50000000000000 0.36439507410251 0.25000000000000 112.411 > 7 43 Cd 0.00000000000000 0.86439507410251 0.25000000000000 112.411 > 7 44 Cd 0.50000000000000 0.86439507410251 0.25000000000000 112.411 > 7 45 Cd 0.00000000000000 0.13560492589749 0.75000000000000 112.411 > 8 46 Cd 0.50000000000000 0.13560492589749 0.75000000000000 112.411 > 8 47 Cd 0.00000000000000 0.63560492589749 0.75000000000000 112.411 > 8 48 Cd 0.50000000000000 0.63560492589749 0.75000000000000 112.411 > 8 49 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 9 50 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 9 51 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 9 52 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 9 53 Cd 0.00000000000000 0.13560492589749 0.25000000000000 112.411 > 10 54 Cd 0.50000000000000 0.13560492589749 0.25000000000000 112.411 > 10 55 Cd 0.00000000000000 0.63560492589749 0.25000000000000 112.411 > 10 56 Cd 0.50000000000000 0.63560492589749 0.25000000000000 112.411 > 10 57 Cd 0.25000000000000 0.11439507410251 0.25000000000000 112.411 > 5 58 Cd 0.75000000000000 0.11439507410251 0.25000000000000 112.411 > 5 59 Cd 0.25000000000000 0.61439507410251 0.25000000000000 112.411 > 5 60 Cd 0.75000000000000 0.61439507410251 0.25000000000000 112.411 > 5 61 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 6 62 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 6 63 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 6 64 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 6 65 Cd 0.25000000000000 0.11439507410251 0.75000000000000 112.411 > 7 66 Cd 0.75000000000000 0.11439507410251 0.75000000000000 112.411 > 7 67 Cd 0.25000000000000 0.61439507410251 0.75000000000000 112.411 > 7 68 Cd 0.75000000000000 0.61439507410251 0.75000000000000 112.411 > 7 69 Cd 0.25000000000000 0.38560492589749 0.25000000000000 112.411 > 8 70 Cd 0.75000000000000 0.38560492589749 0.25000000000000 112.411 > 8 71 Cd 0.25000000000000 0.88560492589749 0.25000000000000 112.411 > 8 72 Cd 0.75000000000000 0.88560492589749 0.25000000000000 112.411 > 8 73 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 9 74 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 9 75 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 9 76 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 9 77 Cd 0.25000000000000 0.38560492589749 0.75000000000000 112.411 > 10 78 Cd 0.75000000000000 0.38560492589749 0.75000000000000 112.411 > 10 79 Cd 0.25000000000000 0.88560492589749 0.75000000000000 112.411 > 10 80 Cd 0.75000000000000 0.88560492589749 0.75000000000000 112.411 > 10 *81 Te 0.13679411450785 0.31507080754801 0.14030008887325 127.600 > 11 82 Te 0.63679411450785 0.31507080754801 0.14030008887325 127.600 > 11 83 Te 0.13679411450785 0.81507080754801 0.14030008887325 127.600 > 11 84 Te 0.63679411450785 0.81507080754801 0.14030008887325 127.600 > 11 85 Te 0.13679411450785 0.18492919245199 0.35969991112675 127.600 > 12 86 Te 0.63679411450785 0.18492919245199 0.35969991112675 127.600 > 12 87 Te 0.13679411450785 0.68492919245199 0.35969991112675 127.600 > 12 88 Te 0.63679411450785 0.68492919245199 0.35969991112675 127.600 > 12 89 Te 0.36320588549215 0.31507080754801 0.64030008887325 127.600 > 13 90 Te 0.86320588549215 0.31507080754801 0.64030008887325 127.600 > 13 91 Te 0.36320588549215 0.81507080754801 0.64030008887325 127.600 > 13 92 Te 0.86320588549215 0.81507080754801 0.64030008887325 127.600 > 13 93 Te 0.36320588549215 0.18492919245199 0.14030008887325 127.600 > 14 94 Te 0.86320588549215 0.18492919245199 0.14030008887325 127.600 > 14 95 Te 0.36320588549215 0.68492919245199 0.14030008887325 127.600 > 14 96 Te 0.86320588549215 0.68492919245199 0.14030008887325 127.600 > 14 97 Te 0.36320588549215 0.18492919245199 0.85969991112675 127.600 > 15 98 Te 0.86320588549215 0.18492919245199 0.85969991112675 127.600 > 15 99 Te 0.36320588549215 0.68492919245199 0.85969991112675 127.600 > 15 100 Te 0.86320588549215 0.68492919245199 0.85969991112675 127.600 > 15 101 Te 0.13679411450785 0.18492919245199 0.64030008887325 127.600 > 16 102 Te 0.63679411450785 0.18492919245199 0.64030008887325 127.600 > 16 103 Te 0.13679411450785 0.68492919245199 0.64030008887325 127.600 > 16 104 Te 0.63679411450785 0.68492919245199 0.64030008887325 127.600 > 16 105 Te 0.36320588549215 0.31507080754801 0.35969991112675 127.600 > 17 106 Te 0.86320588549215 0.31507080754801 0.35969991112675 127.600 > 17 107 Te 0.36320588549215 0.81507080754801 0.35969991112675 127.600 > 17 108 Te 0.86320588549215 0.81507080754801 0.35969991112675 127.600 > 17 109 Te 0.13679411450785 0.31507080754801 0.85969991112675 127.600 > 18 110 Te 0.63679411450785 0.31507080754801 0.85969991112675 127.600 > 18 111 Te 0.13679411450785 0.81507080754801 0.85969991112675 127.600 > 18 112 Te 0.63679411450785 0.81507080754801 0.85969991112675 127.600 > 18 113 Te 0.38679411450785 0.06507080754801 0.64030008887325 127.600 > 11 114 Te 0.88679411450785 0.06507080754801 0.64030008887325 127.600 > 11 115 Te 0.38679411450785 0.56507080754801 0.64030008887325 127.600 > 11 116 Te 0.88679411450785 0.56507080754801 0.64030008887325 127.600 > 11 117 Te 0.38679411450785 0.43492919245199 0.85969991112675 127.600 > 12 118 Te 0.88679411450785 0.43492919245199 0.85969991112675 127.600 > 12 119 Te 0.38679411450785 0.93492919245199 0.85969991112675 127.600 > 12 120 Te 0.88679411450785 0.93492919245199 0.85969991112675 127.600 > 12 121 Te 0.11320588549215 0.06507080754801 0.14030008887325 127.600 > 13 122 Te 0.61320588549215 0.06507080754801 0.14030008887325 127.600 > 13 123 Te 0.11320588549215 0.56507080754801 0.14030008887325 127.600 > 13 124 Te 0.61320588549215 0.56507080754801 0.14030008887325 127.600 > 13 125 Te 0.11320588549215 0.43492919245199 0.64030008887325 127.600 > 14 126 Te 0.61320588549215 0.43492919245199 0.64030008887325 127.600 > 14 127 Te 0.11320588549215 0.93492919245199 0.64030008887325 127.600 > 14 128 Te 0.61320588549215 0.93492919245199 0.64030008887325 127.600 > 14 129 Te 0.11320588549215 0.43492919245199 0.35969991112675 127.600 > 15 130 Te 0.61320588549215 0.43492919245199 0.35969991112675 127.600 > 15 131 Te 0.11320588549215 0.93492919245199 0.35969991112675 127.600 > 15 132 Te 0.61320588549215 0.93492919245199 0.35969991112675 127.600 > 15 133 Te 0.38679411450785 0.43492919245199 0.14030008887325 127.600 > 16 134 Te 0.88679411450785 0.43492919245199 0.14030008887325 127.600 > 16 135 Te 0.38679411450785 0.93492919245199 0.14030008887325 127.600 > 16 136 Te 0.88679411450785 0.93492919245199 0.14030008887325 127.600 > 16 137 Te 0.11320588549215 0.06507080754801 0.85969991112675 127.600 > 17 138 Te 0.61320588549215 0.06507080754801 0.85969991112675 127.600 > 17 139 Te 0.11320588549215 0.56507080754801 0.85969991112675 127.600 > 17 140 Te 0.61320588549215 0.56507080754801 0.85969991112675 127.600 > 17 141 Te 0.38679411450785 0.06507080754801 0.35969991112675 127.600 > 18 142 Te 0.88679411450785 0.06507080754801 0.35969991112675 127.600 > 18 143 Te 0.38679411450785 0.56507080754801 0.35969991112675 127.600 > 18 144 Te 0.88679411450785 0.56507080754801 0.35969991112675 127.600 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8613886 0.0000000 0.0000000 0.0000000 6.6936251 0.0000000 0.0000000 0.0000000 6.0416935 -------------------------- Born effective charges -------------------------- 1 Cs 1.3956501 0.1610875 0.0000000 0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 2 Cs 1.3956501 -0.1610875 0.0000000 -0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 3 Cs 1.3956501 -0.1610875 0.0000000 -0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 4 Cs 1.3956501 0.1610875 0.0000000 0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 5 Cd 2.5040326 0.0000000 0.5222210 0.0000000 1.8555979 0.0000000 0.1262430 0.0000000 1.1685871 6 Cd 1.7229202 0.0000000 0.0000000 0.0000000 2.8416015 0.0000000 0.0000000 0.0000000 1.1144766 7 Cd 2.5040326 0.0000000 -0.5222210 0.0000000 1.8555979 0.0000000 -0.1262430 0.0000000 1.1685871 8 Cd 2.5040326 0.0000000 -0.5222210 0.0000000 1.8555979 0.0000000 -0.1262430 0.0000000 1.1685871 9 Cd 1.7229202 0.0000000 0.0000000 0.0000000 2.8416015 0.0000000 0.0000000 0.0000000 1.1144766 10 Cd 2.5040326 0.0000000 0.5222210 0.0000000 1.8555979 0.0000000 0.1262430 0.0000000 1.1685871 11 Te -2.3805714 0.2426710 -0.1458648 0.3370389 -2.3154311 -0.3275836 -0.2013483 -0.2665910 -1.7714651 12 Te -2.3805714 -0.2426710 0.1458648 -0.3370389 -2.3154311 -0.3275836 0.2013483 -0.2665910 -1.7714651 13 Te -2.3805714 -0.2426710 0.1458648 -0.3370389 -2.3154311 -0.3275836 0.2013483 -0.2665910 -1.7714651 14 Te -2.3805714 0.2426710 0.1458648 0.3370389 -2.3154311 0.3275836 0.2013483 0.2665910 -1.7714651 15 Te -2.3805714 0.2426710 -0.1458648 0.3370389 -2.3154311 -0.3275836 -0.2013483 -0.2665910 -1.7714651 16 Te -2.3805714 -0.2426710 -0.1458648 -0.3370389 -2.3154311 0.3275836 -0.2013483 0.2665910 -1.7714651 17 Te -2.3805714 -0.2426710 -0.1458648 -0.3370389 -2.3154311 0.3275836 -0.2013483 0.2665910 -1.7714651 18 Te -2.3805714 0.2426710 0.1458648 0.3370389 -2.3154311 0.3275836 0.2013483 0.2665910 -1.7714651 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 13968/13968 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1612 Number of blocks in projector: 1612 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: 322 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 322 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 226 Use standard eigh solver. Tree of FC basis block matrices: - (1612, 1590), data: False |-- (226, 222), data: True |-- (226, 222), data: True |-- (226, 222), data: True |-- (290, 288), data: True |-- (322, 318), data: True |-- (322, 318), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 320 - Time: 2.970 Solver_block: 200 / 320 - Time: 3.008 Solver_block: 300 / 320 - Time: 3.016 Solver_block: 320 / 320 - Time: 0.696 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.732 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 13968/13968 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1612 Number of blocks in projector: 1612 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: 322 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 322 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 226 Use standard eigh solver. Tree of FC basis block matrices: - (1612, 1590), data: False |-- (226, 222), data: True |-- (226, 222), data: True |-- (226, 222), data: True |-- (290, 288), data: True |-- (322, 318), data: True |-- (322, 318), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:40:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:40:17]------------------------- 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: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.339898500000000 6.525162225000000 7.696377410000001 b 3.339898500000000 -6.525162225000000 7.696377410000001 c 3.339898500000000 6.525162225000000 -7.696377410000001 Atomic positions (fractional): 1 Cs 0.37711464855569 0.23158568055685 0.60870032911254 132.905 2 Cs 0.87711464855569 0.26841431944314 0.14552896799883 132.905 3 Cs 0.12288535144431 0.73158568055686 0.85447103200117 132.905 4 Cs 0.62288535144431 0.76841431944314 0.39129967088746 132.905 5 Cd 0.47879014820501 0.75000000000000 0.72879014820501 112.411 6 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 7 Cd 0.97879014820501 0.25000000000000 0.72879014820501 112.411 8 Cd 0.02120985179499 0.75000000000000 0.27120985179499 112.411 9 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 10 Cd 0.52120985179499 0.25000000000000 0.27120985179499 112.411 11 Te 0.77044170396927 0.41388831788895 0.90372984411171 127.600 12 Te 0.72955829603073 0.63328814014244 0.64344661391968 127.600 13 Te 0.27044170396927 0.36671185985756 0.35655338608032 127.600 14 Te 0.51015847377724 0.86671185985756 0.09627015588829 127.600 15 Te 0.22955829603073 0.58611168211105 0.09627015588829 127.600 16 Te 0.01015847377724 0.91388831788895 0.64344661391968 127.600 17 Te 0.98984152622276 0.08611168211105 0.35655338608032 127.600 18 Te 0.48984152622276 0.13328814014244 0.90372984411171 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.359594000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.100648899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.392754820000002 Atomic positions (fractional): 1 Cs 0.11579284027843 0.18855732427784 0.00000000000000 132.905 > 1 2 Cs 0.61579284027843 0.18855732427784 0.00000000000000 132.905 > 1 3 Cs 0.11579284027843 0.68855732427784 0.00000000000000 132.905 > 1 4 Cs 0.61579284027843 0.68855732427784 0.00000000000000 132.905 > 1 5 Cs 0.13420715972157 0.43855732427784 0.00000000000000 132.905 > 5 6 Cs 0.63420715972157 0.43855732427784 0.00000000000000 132.905 > 5 7 Cs 0.13420715972157 0.93855732427784 0.00000000000000 132.905 > 5 8 Cs 0.63420715972157 0.93855732427784 0.00000000000000 132.905 > 5 9 Cs 0.36579284027843 0.06144267572216 0.00000000000000 132.905 > 9 10 Cs 0.86579284027843 0.06144267572216 0.00000000000000 132.905 > 9 11 Cs 0.36579284027843 0.56144267572216 0.00000000000000 132.905 > 9 12 Cs 0.86579284027843 0.56144267572216 0.00000000000000 132.905 > 9 13 Cs 0.38420715972157 0.31144267572216 0.00000000000000 132.905 > 13 14 Cs 0.88420715972157 0.31144267572216 0.00000000000000 132.905 > 13 15 Cs 0.38420715972157 0.81144267572216 0.00000000000000 132.905 > 13 16 Cs 0.88420715972157 0.81144267572216 0.00000000000000 132.905 > 13 17 Cs 0.36579284027843 0.43855732427784 0.50000000000000 132.905 > 1 18 Cs 0.86579284027843 0.43855732427784 0.50000000000000 132.905 > 1 19 Cs 0.36579284027843 0.93855732427784 0.50000000000000 132.905 > 1 20 Cs 0.86579284027843 0.93855732427784 0.50000000000000 132.905 > 1 21 Cs 0.38420715972157 0.18855732427784 0.50000000000000 132.905 > 5 22 Cs 0.88420715972157 0.18855732427784 0.50000000000000 132.905 > 5 23 Cs 0.38420715972157 0.68855732427784 0.50000000000000 132.905 > 5 24 Cs 0.88420715972157 0.68855732427784 0.50000000000000 132.905 > 5 25 Cs 0.11579284027843 0.31144267572216 0.50000000000000 132.905 > 9 26 Cs 0.61579284027843 0.31144267572216 0.50000000000000 132.905 > 9 27 Cs 0.11579284027843 0.81144267572216 0.50000000000000 132.905 > 9 28 Cs 0.61579284027843 0.81144267572216 0.50000000000000 132.905 > 9 29 Cs 0.13420715972157 0.06144267572216 0.50000000000000 132.905 > 13 30 Cs 0.63420715972157 0.06144267572216 0.50000000000000 132.905 > 13 31 Cs 0.13420715972157 0.56144267572216 0.50000000000000 132.905 > 13 32 Cs 0.63420715972157 0.56144267572216 0.50000000000000 132.905 > 13 33 Cd 0.00000000000000 0.36439507410251 0.75000000000000 112.411 > 33 34 Cd 0.50000000000000 0.36439507410251 0.75000000000000 112.411 > 33 35 Cd 0.00000000000000 0.86439507410251 0.75000000000000 112.411 > 33 36 Cd 0.50000000000000 0.86439507410251 0.75000000000000 112.411 > 33 37 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 37 38 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 37 39 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 37 40 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 37 41 Cd 0.00000000000000 0.36439507410251 0.25000000000000 112.411 > 41 42 Cd 0.50000000000000 0.36439507410251 0.25000000000000 112.411 > 41 43 Cd 0.00000000000000 0.86439507410251 0.25000000000000 112.411 > 41 44 Cd 0.50000000000000 0.86439507410251 0.25000000000000 112.411 > 41 45 Cd 0.00000000000000 0.13560492589749 0.75000000000000 112.411 > 45 46 Cd 0.50000000000000 0.13560492589749 0.75000000000000 112.411 > 45 47 Cd 0.00000000000000 0.63560492589749 0.75000000000000 112.411 > 45 48 Cd 0.50000000000000 0.63560492589749 0.75000000000000 112.411 > 45 49 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 49 50 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 49 51 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 49 52 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 49 53 Cd 0.00000000000000 0.13560492589749 0.25000000000000 112.411 > 53 54 Cd 0.50000000000000 0.13560492589749 0.25000000000000 112.411 > 53 55 Cd 0.00000000000000 0.63560492589749 0.25000000000000 112.411 > 53 56 Cd 0.50000000000000 0.63560492589749 0.25000000000000 112.411 > 53 57 Cd 0.25000000000000 0.11439507410251 0.25000000000000 112.411 > 33 58 Cd 0.75000000000000 0.11439507410251 0.25000000000000 112.411 > 33 59 Cd 0.25000000000000 0.61439507410251 0.25000000000000 112.411 > 33 60 Cd 0.75000000000000 0.61439507410251 0.25000000000000 112.411 > 33 61 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 37 62 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 37 63 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 37 64 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 37 65 Cd 0.25000000000000 0.11439507410251 0.75000000000000 112.411 > 41 66 Cd 0.75000000000000 0.11439507410251 0.75000000000000 112.411 > 41 67 Cd 0.25000000000000 0.61439507410251 0.75000000000000 112.411 > 41 68 Cd 0.75000000000000 0.61439507410251 0.75000000000000 112.411 > 41 69 Cd 0.25000000000000 0.38560492589749 0.25000000000000 112.411 > 45 70 Cd 0.75000000000000 0.38560492589749 0.25000000000000 112.411 > 45 71 Cd 0.25000000000000 0.88560492589749 0.25000000000000 112.411 > 45 72 Cd 0.75000000000000 0.88560492589749 0.25000000000000 112.411 > 45 73 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 49 74 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 49 75 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 49 76 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 49 77 Cd 0.25000000000000 0.38560492589749 0.75000000000000 112.411 > 53 78 Cd 0.75000000000000 0.38560492589749 0.75000000000000 112.411 > 53 79 Cd 0.25000000000000 0.88560492589749 0.75000000000000 112.411 > 53 80 Cd 0.75000000000000 0.88560492589749 0.75000000000000 112.411 > 53 81 Te 0.13679411450785 0.31507080754801 0.14030008887325 127.600 > 81 82 Te 0.63679411450785 0.31507080754801 0.14030008887325 127.600 > 81 83 Te 0.13679411450785 0.81507080754801 0.14030008887325 127.600 > 81 84 Te 0.63679411450785 0.81507080754801 0.14030008887325 127.600 > 81 85 Te 0.13679411450785 0.18492919245199 0.35969991112675 127.600 > 85 86 Te 0.63679411450785 0.18492919245199 0.35969991112675 127.600 > 85 87 Te 0.13679411450785 0.68492919245199 0.35969991112675 127.600 > 85 88 Te 0.63679411450785 0.68492919245199 0.35969991112675 127.600 > 85 89 Te 0.36320588549215 0.31507080754801 0.64030008887325 127.600 > 89 90 Te 0.86320588549215 0.31507080754801 0.64030008887325 127.600 > 89 91 Te 0.36320588549215 0.81507080754801 0.64030008887325 127.600 > 89 92 Te 0.86320588549215 0.81507080754801 0.64030008887325 127.600 > 89 93 Te 0.36320588549215 0.18492919245199 0.14030008887325 127.600 > 93 94 Te 0.86320588549215 0.18492919245199 0.14030008887325 127.600 > 93 95 Te 0.36320588549215 0.68492919245199 0.14030008887325 127.600 > 93 96 Te 0.86320588549215 0.68492919245199 0.14030008887325 127.600 > 93 97 Te 0.36320588549215 0.18492919245199 0.85969991112675 127.600 > 97 98 Te 0.86320588549215 0.18492919245199 0.85969991112675 127.600 > 97 99 Te 0.36320588549215 0.68492919245199 0.85969991112675 127.600 > 97 100 Te 0.86320588549215 0.68492919245199 0.85969991112675 127.600 > 97 101 Te 0.13679411450785 0.18492919245199 0.64030008887325 127.600 > 101 102 Te 0.63679411450785 0.18492919245199 0.64030008887325 127.600 > 101 103 Te 0.13679411450785 0.68492919245199 0.64030008887325 127.600 > 101 104 Te 0.63679411450785 0.68492919245199 0.64030008887325 127.600 > 101 105 Te 0.36320588549215 0.31507080754801 0.35969991112675 127.600 > 105 106 Te 0.86320588549215 0.31507080754801 0.35969991112675 127.600 > 105 107 Te 0.36320588549215 0.81507080754801 0.35969991112675 127.600 > 105 108 Te 0.86320588549215 0.81507080754801 0.35969991112675 127.600 > 105 109 Te 0.13679411450785 0.31507080754801 0.85969991112675 127.600 > 109 110 Te 0.63679411450785 0.31507080754801 0.85969991112675 127.600 > 109 111 Te 0.13679411450785 0.81507080754801 0.85969991112675 127.600 > 109 112 Te 0.63679411450785 0.81507080754801 0.85969991112675 127.600 > 109 113 Te 0.38679411450785 0.06507080754801 0.64030008887325 127.600 > 81 114 Te 0.88679411450785 0.06507080754801 0.64030008887325 127.600 > 81 115 Te 0.38679411450785 0.56507080754801 0.64030008887325 127.600 > 81 116 Te 0.88679411450785 0.56507080754801 0.64030008887325 127.600 > 81 117 Te 0.38679411450785 0.43492919245199 0.85969991112675 127.600 > 85 118 Te 0.88679411450785 0.43492919245199 0.85969991112675 127.600 > 85 119 Te 0.38679411450785 0.93492919245199 0.85969991112675 127.600 > 85 120 Te 0.88679411450785 0.93492919245199 0.85969991112675 127.600 > 85 121 Te 0.11320588549215 0.06507080754801 0.14030008887325 127.600 > 89 122 Te 0.61320588549215 0.06507080754801 0.14030008887325 127.600 > 89 123 Te 0.11320588549215 0.56507080754801 0.14030008887325 127.600 > 89 124 Te 0.61320588549215 0.56507080754801 0.14030008887325 127.600 > 89 125 Te 0.11320588549215 0.43492919245199 0.64030008887325 127.600 > 93 126 Te 0.61320588549215 0.43492919245199 0.64030008887325 127.600 > 93 127 Te 0.11320588549215 0.93492919245199 0.64030008887325 127.600 > 93 128 Te 0.61320588549215 0.93492919245199 0.64030008887325 127.600 > 93 129 Te 0.11320588549215 0.43492919245199 0.35969991112675 127.600 > 97 130 Te 0.61320588549215 0.43492919245199 0.35969991112675 127.600 > 97 131 Te 0.11320588549215 0.93492919245199 0.35969991112675 127.600 > 97 132 Te 0.61320588549215 0.93492919245199 0.35969991112675 127.600 > 97 133 Te 0.38679411450785 0.43492919245199 0.14030008887325 127.600 > 101 134 Te 0.88679411450785 0.43492919245199 0.14030008887325 127.600 > 101 135 Te 0.38679411450785 0.93492919245199 0.14030008887325 127.600 > 101 136 Te 0.88679411450785 0.93492919245199 0.14030008887325 127.600 > 101 137 Te 0.11320588549215 0.06507080754801 0.85969991112675 127.600 > 105 138 Te 0.61320588549215 0.06507080754801 0.85969991112675 127.600 > 105 139 Te 0.11320588549215 0.56507080754801 0.85969991112675 127.600 > 105 140 Te 0.61320588549215 0.56507080754801 0.85969991112675 127.600 > 105 141 Te 0.38679411450785 0.06507080754801 0.35969991112675 127.600 > 109 142 Te 0.88679411450785 0.06507080754801 0.35969991112675 127.600 > 109 143 Te 0.38679411450785 0.56507080754801 0.35969991112675 127.600 > 109 144 Te 0.88679411450785 0.56507080754801 0.35969991112675 127.600 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8613886 0.0000000 0.0000000 0.0000000 6.6936251 0.0000000 0.0000000 0.0000000 6.0416935 -------------------------- Born effective charges -------------------------- 1 Cs 1.3956501 0.1610875 0.0000000 0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 2 Cs 1.3956501 -0.1610875 0.0000000 -0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 3 Cs 1.3956501 -0.1610875 0.0000000 -0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 4 Cs 1.3956501 0.1610875 0.0000000 0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 5 Cd 2.5040326 0.0000000 0.5222210 0.0000000 1.8555979 0.0000000 0.1262430 0.0000000 1.1685871 6 Cd 1.7229202 0.0000000 0.0000000 0.0000000 2.8416015 0.0000000 0.0000000 0.0000000 1.1144766 7 Cd 2.5040326 0.0000000 -0.5222210 0.0000000 1.8555979 0.0000000 -0.1262430 0.0000000 1.1685871 8 Cd 2.5040326 0.0000000 -0.5222210 0.0000000 1.8555979 0.0000000 -0.1262430 0.0000000 1.1685871 9 Cd 1.7229202 0.0000000 0.0000000 0.0000000 2.8416015 0.0000000 0.0000000 0.0000000 1.1144766 10 Cd 2.5040326 0.0000000 0.5222210 0.0000000 1.8555979 0.0000000 0.1262430 0.0000000 1.1685871 11 Te -2.3805714 0.2426710 -0.1458648 0.3370389 -2.3154311 -0.3275836 -0.2013483 -0.2665910 -1.7714651 12 Te -2.3805714 -0.2426710 0.1458648 -0.3370389 -2.3154311 -0.3275836 0.2013483 -0.2665910 -1.7714651 13 Te -2.3805714 -0.2426710 0.1458648 -0.3370389 -2.3154311 -0.3275836 0.2013483 -0.2665910 -1.7714651 14 Te -2.3805714 0.2426710 0.1458648 0.3370389 -2.3154311 0.3275836 0.2013483 0.2665910 -1.7714651 15 Te -2.3805714 0.2426710 -0.1458648 0.3370389 -2.3154311 -0.3275836 -0.2013483 -0.2665910 -1.7714651 16 Te -2.3805714 -0.2426710 -0.1458648 -0.3370389 -2.3154311 0.3275836 -0.2013483 0.2665910 -1.7714651 17 Te -2.3805714 -0.2426710 -0.1458648 -0.3370389 -2.3154311 0.3275836 -0.2013483 0.2665910 -1.7714651 18 Te -2.3805714 0.2426710 0.1458648 0.3370389 -2.3154311 0.3275836 0.2013483 0.2665910 -1.7714651 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xyx) -0.00000002 (xyx) -0.00000002 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:40:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:40:40]------------------------- 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: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.339898500000000 6.525162225000000 7.696377410000001 b 3.339898500000000 -6.525162225000000 7.696377410000001 c 3.339898500000000 6.525162225000000 -7.696377410000001 Atomic positions (fractional): 1 Cs 0.37711464855569 0.23158568055685 0.60870032911254 132.905 2 Cs 0.87711464855569 0.26841431944314 0.14552896799883 132.905 3 Cs 0.12288535144431 0.73158568055686 0.85447103200117 132.905 4 Cs 0.62288535144431 0.76841431944314 0.39129967088746 132.905 5 Cd 0.47879014820501 0.75000000000000 0.72879014820501 112.411 6 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 7 Cd 0.97879014820501 0.25000000000000 0.72879014820501 112.411 8 Cd 0.02120985179499 0.75000000000000 0.27120985179499 112.411 9 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 10 Cd 0.52120985179499 0.25000000000000 0.27120985179499 112.411 11 Te 0.77044170396927 0.41388831788895 0.90372984411171 127.600 12 Te 0.72955829603073 0.63328814014244 0.64344661391968 127.600 13 Te 0.27044170396927 0.36671185985756 0.35655338608032 127.600 14 Te 0.51015847377724 0.86671185985756 0.09627015588829 127.600 15 Te 0.22955829603073 0.58611168211105 0.09627015588829 127.600 16 Te 0.01015847377724 0.91388831788895 0.64344661391968 127.600 17 Te 0.98984152622276 0.08611168211105 0.35655338608032 127.600 18 Te 0.48984152622276 0.13328814014244 0.90372984411171 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.359594000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.100648899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.392754820000002 Atomic positions (fractional): 1 Cs 0.11579284027843 0.18855732427784 0.00000000000000 132.905 > 1 2 Cs 0.61579284027843 0.18855732427784 0.00000000000000 132.905 > 1 3 Cs 0.11579284027843 0.68855732427784 0.00000000000000 132.905 > 1 4 Cs 0.61579284027843 0.68855732427784 0.00000000000000 132.905 > 1 5 Cs 0.13420715972157 0.43855732427784 0.00000000000000 132.905 > 5 6 Cs 0.63420715972157 0.43855732427784 0.00000000000000 132.905 > 5 7 Cs 0.13420715972157 0.93855732427784 0.00000000000000 132.905 > 5 8 Cs 0.63420715972157 0.93855732427784 0.00000000000000 132.905 > 5 9 Cs 0.36579284027843 0.06144267572216 0.00000000000000 132.905 > 9 10 Cs 0.86579284027843 0.06144267572216 0.00000000000000 132.905 > 9 11 Cs 0.36579284027843 0.56144267572216 0.00000000000000 132.905 > 9 12 Cs 0.86579284027843 0.56144267572216 0.00000000000000 132.905 > 9 13 Cs 0.38420715972157 0.31144267572216 0.00000000000000 132.905 > 13 14 Cs 0.88420715972157 0.31144267572216 0.00000000000000 132.905 > 13 15 Cs 0.38420715972157 0.81144267572216 0.00000000000000 132.905 > 13 16 Cs 0.88420715972157 0.81144267572216 0.00000000000000 132.905 > 13 17 Cs 0.36579284027843 0.43855732427784 0.50000000000000 132.905 > 1 18 Cs 0.86579284027843 0.43855732427784 0.50000000000000 132.905 > 1 19 Cs 0.36579284027843 0.93855732427784 0.50000000000000 132.905 > 1 20 Cs 0.86579284027843 0.93855732427784 0.50000000000000 132.905 > 1 21 Cs 0.38420715972157 0.18855732427784 0.50000000000000 132.905 > 5 22 Cs 0.88420715972157 0.18855732427784 0.50000000000000 132.905 > 5 23 Cs 0.38420715972157 0.68855732427784 0.50000000000000 132.905 > 5 24 Cs 0.88420715972157 0.68855732427784 0.50000000000000 132.905 > 5 25 Cs 0.11579284027843 0.31144267572216 0.50000000000000 132.905 > 9 26 Cs 0.61579284027843 0.31144267572216 0.50000000000000 132.905 > 9 27 Cs 0.11579284027843 0.81144267572216 0.50000000000000 132.905 > 9 28 Cs 0.61579284027843 0.81144267572216 0.50000000000000 132.905 > 9 29 Cs 0.13420715972157 0.06144267572216 0.50000000000000 132.905 > 13 30 Cs 0.63420715972157 0.06144267572216 0.50000000000000 132.905 > 13 31 Cs 0.13420715972157 0.56144267572216 0.50000000000000 132.905 > 13 32 Cs 0.63420715972157 0.56144267572216 0.50000000000000 132.905 > 13 33 Cd 0.00000000000000 0.36439507410251 0.75000000000000 112.411 > 33 34 Cd 0.50000000000000 0.36439507410251 0.75000000000000 112.411 > 33 35 Cd 0.00000000000000 0.86439507410251 0.75000000000000 112.411 > 33 36 Cd 0.50000000000000 0.86439507410251 0.75000000000000 112.411 > 33 37 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 37 38 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 37 39 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 37 40 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 37 41 Cd 0.00000000000000 0.36439507410251 0.25000000000000 112.411 > 41 42 Cd 0.50000000000000 0.36439507410251 0.25000000000000 112.411 > 41 43 Cd 0.00000000000000 0.86439507410251 0.25000000000000 112.411 > 41 44 Cd 0.50000000000000 0.86439507410251 0.25000000000000 112.411 > 41 45 Cd 0.00000000000000 0.13560492589749 0.75000000000000 112.411 > 45 46 Cd 0.50000000000000 0.13560492589749 0.75000000000000 112.411 > 45 47 Cd 0.00000000000000 0.63560492589749 0.75000000000000 112.411 > 45 48 Cd 0.50000000000000 0.63560492589749 0.75000000000000 112.411 > 45 49 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 49 50 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 49 51 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 49 52 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 49 53 Cd 0.00000000000000 0.13560492589749 0.25000000000000 112.411 > 53 54 Cd 0.50000000000000 0.13560492589749 0.25000000000000 112.411 > 53 55 Cd 0.00000000000000 0.63560492589749 0.25000000000000 112.411 > 53 56 Cd 0.50000000000000 0.63560492589749 0.25000000000000 112.411 > 53 57 Cd 0.25000000000000 0.11439507410251 0.25000000000000 112.411 > 33 58 Cd 0.75000000000000 0.11439507410251 0.25000000000000 112.411 > 33 59 Cd 0.25000000000000 0.61439507410251 0.25000000000000 112.411 > 33 60 Cd 0.75000000000000 0.61439507410251 0.25000000000000 112.411 > 33 61 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 37 62 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 37 63 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 37 64 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 37 65 Cd 0.25000000000000 0.11439507410251 0.75000000000000 112.411 > 41 66 Cd 0.75000000000000 0.11439507410251 0.75000000000000 112.411 > 41 67 Cd 0.25000000000000 0.61439507410251 0.75000000000000 112.411 > 41 68 Cd 0.75000000000000 0.61439507410251 0.75000000000000 112.411 > 41 69 Cd 0.25000000000000 0.38560492589749 0.25000000000000 112.411 > 45 70 Cd 0.75000000000000 0.38560492589749 0.25000000000000 112.411 > 45 71 Cd 0.25000000000000 0.88560492589749 0.25000000000000 112.411 > 45 72 Cd 0.75000000000000 0.88560492589749 0.25000000000000 112.411 > 45 73 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 49 74 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 49 75 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 49 76 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 49 77 Cd 0.25000000000000 0.38560492589749 0.75000000000000 112.411 > 53 78 Cd 0.75000000000000 0.38560492589749 0.75000000000000 112.411 > 53 79 Cd 0.25000000000000 0.88560492589749 0.75000000000000 112.411 > 53 80 Cd 0.75000000000000 0.88560492589749 0.75000000000000 112.411 > 53 81 Te 0.13679411450785 0.31507080754801 0.14030008887325 127.600 > 81 82 Te 0.63679411450785 0.31507080754801 0.14030008887325 127.600 > 81 83 Te 0.13679411450785 0.81507080754801 0.14030008887325 127.600 > 81 84 Te 0.63679411450785 0.81507080754801 0.14030008887325 127.600 > 81 85 Te 0.13679411450785 0.18492919245199 0.35969991112675 127.600 > 85 86 Te 0.63679411450785 0.18492919245199 0.35969991112675 127.600 > 85 87 Te 0.13679411450785 0.68492919245199 0.35969991112675 127.600 > 85 88 Te 0.63679411450785 0.68492919245199 0.35969991112675 127.600 > 85 89 Te 0.36320588549215 0.31507080754801 0.64030008887325 127.600 > 89 90 Te 0.86320588549215 0.31507080754801 0.64030008887325 127.600 > 89 91 Te 0.36320588549215 0.81507080754801 0.64030008887325 127.600 > 89 92 Te 0.86320588549215 0.81507080754801 0.64030008887325 127.600 > 89 93 Te 0.36320588549215 0.18492919245199 0.14030008887325 127.600 > 93 94 Te 0.86320588549215 0.18492919245199 0.14030008887325 127.600 > 93 95 Te 0.36320588549215 0.68492919245199 0.14030008887325 127.600 > 93 96 Te 0.86320588549215 0.68492919245199 0.14030008887325 127.600 > 93 97 Te 0.36320588549215 0.18492919245199 0.85969991112675 127.600 > 97 98 Te 0.86320588549215 0.18492919245199 0.85969991112675 127.600 > 97 99 Te 0.36320588549215 0.68492919245199 0.85969991112675 127.600 > 97 100 Te 0.86320588549215 0.68492919245199 0.85969991112675 127.600 > 97 101 Te 0.13679411450785 0.18492919245199 0.64030008887325 127.600 > 101 102 Te 0.63679411450785 0.18492919245199 0.64030008887325 127.600 > 101 103 Te 0.13679411450785 0.68492919245199 0.64030008887325 127.600 > 101 104 Te 0.63679411450785 0.68492919245199 0.64030008887325 127.600 > 101 105 Te 0.36320588549215 0.31507080754801 0.35969991112675 127.600 > 105 106 Te 0.86320588549215 0.31507080754801 0.35969991112675 127.600 > 105 107 Te 0.36320588549215 0.81507080754801 0.35969991112675 127.600 > 105 108 Te 0.86320588549215 0.81507080754801 0.35969991112675 127.600 > 105 109 Te 0.13679411450785 0.31507080754801 0.85969991112675 127.600 > 109 110 Te 0.63679411450785 0.31507080754801 0.85969991112675 127.600 > 109 111 Te 0.13679411450785 0.81507080754801 0.85969991112675 127.600 > 109 112 Te 0.63679411450785 0.81507080754801 0.85969991112675 127.600 > 109 113 Te 0.38679411450785 0.06507080754801 0.64030008887325 127.600 > 81 114 Te 0.88679411450785 0.06507080754801 0.64030008887325 127.600 > 81 115 Te 0.38679411450785 0.56507080754801 0.64030008887325 127.600 > 81 116 Te 0.88679411450785 0.56507080754801 0.64030008887325 127.600 > 81 117 Te 0.38679411450785 0.43492919245199 0.85969991112675 127.600 > 85 118 Te 0.88679411450785 0.43492919245199 0.85969991112675 127.600 > 85 119 Te 0.38679411450785 0.93492919245199 0.85969991112675 127.600 > 85 120 Te 0.88679411450785 0.93492919245199 0.85969991112675 127.600 > 85 121 Te 0.11320588549215 0.06507080754801 0.14030008887325 127.600 > 89 122 Te 0.61320588549215 0.06507080754801 0.14030008887325 127.600 > 89 123 Te 0.11320588549215 0.56507080754801 0.14030008887325 127.600 > 89 124 Te 0.61320588549215 0.56507080754801 0.14030008887325 127.600 > 89 125 Te 0.11320588549215 0.43492919245199 0.64030008887325 127.600 > 93 126 Te 0.61320588549215 0.43492919245199 0.64030008887325 127.600 > 93 127 Te 0.11320588549215 0.93492919245199 0.64030008887325 127.600 > 93 128 Te 0.61320588549215 0.93492919245199 0.64030008887325 127.600 > 93 129 Te 0.11320588549215 0.43492919245199 0.35969991112675 127.600 > 97 130 Te 0.61320588549215 0.43492919245199 0.35969991112675 127.600 > 97 131 Te 0.11320588549215 0.93492919245199 0.35969991112675 127.600 > 97 132 Te 0.61320588549215 0.93492919245199 0.35969991112675 127.600 > 97 133 Te 0.38679411450785 0.43492919245199 0.14030008887325 127.600 > 101 134 Te 0.88679411450785 0.43492919245199 0.14030008887325 127.600 > 101 135 Te 0.38679411450785 0.93492919245199 0.14030008887325 127.600 > 101 136 Te 0.88679411450785 0.93492919245199 0.14030008887325 127.600 > 101 137 Te 0.11320588549215 0.06507080754801 0.85969991112675 127.600 > 105 138 Te 0.61320588549215 0.06507080754801 0.85969991112675 127.600 > 105 139 Te 0.11320588549215 0.56507080754801 0.85969991112675 127.600 > 105 140 Te 0.61320588549215 0.56507080754801 0.85969991112675 127.600 > 105 141 Te 0.38679411450785 0.06507080754801 0.35969991112675 127.600 > 109 142 Te 0.88679411450785 0.06507080754801 0.35969991112675 127.600 > 109 143 Te 0.38679411450785 0.56507080754801 0.35969991112675 127.600 > 109 144 Te 0.88679411450785 0.56507080754801 0.35969991112675 127.600 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8613886 0.0000000 0.0000000 0.0000000 6.6936251 0.0000000 0.0000000 0.0000000 6.0416935 -------------------------- Born effective charges -------------------------- 1 Cs 1.3956501 0.1610875 0.0000000 0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 2 Cs 1.3956501 -0.1610875 0.0000000 -0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 3 Cs 1.3956501 -0.1610875 0.0000000 -0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 4 Cs 1.3956501 0.1610875 0.0000000 0.0013147 1.3544635 0.0000000 0.0000000 0.0000000 1.8171048 5 Cd 2.5040326 0.0000000 0.5222210 0.0000000 1.8555979 0.0000000 0.1262430 0.0000000 1.1685871 6 Cd 1.7229202 0.0000000 0.0000000 0.0000000 2.8416015 0.0000000 0.0000000 0.0000000 1.1144766 7 Cd 2.5040326 0.0000000 -0.5222210 0.0000000 1.8555979 0.0000000 -0.1262430 0.0000000 1.1685871 8 Cd 2.5040326 0.0000000 -0.5222210 0.0000000 1.8555979 0.0000000 -0.1262430 0.0000000 1.1685871 9 Cd 1.7229202 0.0000000 0.0000000 0.0000000 2.8416015 0.0000000 0.0000000 0.0000000 1.1144766 10 Cd 2.5040326 0.0000000 0.5222210 0.0000000 1.8555979 0.0000000 0.1262430 0.0000000 1.1685871 11 Te -2.3805714 0.2426710 -0.1458648 0.3370389 -2.3154311 -0.3275836 -0.2013483 -0.2665910 -1.7714651 12 Te -2.3805714 -0.2426710 0.1458648 -0.3370389 -2.3154311 -0.3275836 0.2013483 -0.2665910 -1.7714651 13 Te -2.3805714 -0.2426710 0.1458648 -0.3370389 -2.3154311 -0.3275836 0.2013483 -0.2665910 -1.7714651 14 Te -2.3805714 0.2426710 0.1458648 0.3370389 -2.3154311 0.3275836 0.2013483 0.2665910 -1.7714651 15 Te -2.3805714 0.2426710 -0.1458648 0.3370389 -2.3154311 -0.3275836 -0.2013483 -0.2665910 -1.7714651 16 Te -2.3805714 -0.2426710 -0.1458648 -0.3370389 -2.3154311 0.3275836 -0.2013483 0.2665910 -1.7714651 17 Te -2.3805714 -0.2426710 -0.1458648 -0.3370389 -2.3154311 0.3275836 -0.2013483 0.2665910 -1.7714651 18 Te -2.3805714 0.2426710 0.1458648 0.3370389 -2.3154311 0.3275836 0.2013483 0.2665910 -1.7714651 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xyx) -0.00000002 (xyx) -0.00000002 (xxy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 1 168 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 3 3 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: 0.47, Number of G-points: 287, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.24 0.42 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.719 -1.199 -1.164) 1.819 0.794 ( 4.017 -2.043 1.126) 4.645 0.854 ( 2.057 -3.328 1.421) 4.162 0.887 ( 0.359 -0.846 0.910) 1.293 0.944 ( 2.980 -1.194 -0.170) 3.215 0.973 ( 0.899 0.327 -2.748) 2.910 1.010 ( 3.171 -2.352 3.590) 5.336 1.026 ( -1.061 0.035 -0.293) 1.101 1.056 ( 1.894 -1.896 1.518) 3.080 1.079 ( -3.187 -3.516 -1.986) 5.144 1.121 ( -1.751 0.341 0.667) 1.904 1.166 ( -4.226 1.654 -0.607) 4.579 1.195 ( -0.559 1.755 -0.362) 1.877 1.225 ( -1.308 3.789 0.333) 4.023 1.252 ( 1.715 3.337 -1.050) 3.896 1.265 ( 2.968 2.524 -0.775) 3.973 1.300 ( -0.168 2.313 -3.480) 4.182 1.315 ( 2.907 4.081 1.079) 5.125 1.348 ( -2.401 3.582 -1.381) 4.528 1.403 ( -5.724 0.317 1.085) 5.835 1.466 ( -3.113 0.852 -0.026) 3.228 1.498 ( 0.917 -1.127 2.552) 2.937 1.514 ( 1.712 -2.005 2.323) 3.514 1.597 ( -1.411 -2.991 -1.047) 3.469 1.649 ( 0.579 -0.545 0.771) 1.107 1.743 ( -4.307 2.385 1.623) 5.184 1.790 ( 0.096 -2.563 -3.283) 4.166 1.833 ( 2.083 -4.251 1.825) 5.074 1.937 ( 0.953 0.016 -2.159) 2.360 1.999 ( -0.104 0.483 1.502) 1.581 2.771 ( 3.078 -0.801 -0.224) 3.188 2.774 ( 2.738 -0.768 0.368) 2.868 2.837 ( -0.206 1.909 -1.172) 2.250 2.905 ( -0.301 1.005 0.904) 1.385 2.933 ( -1.283 -1.123 -0.701) 1.844 2.949 ( -2.524 -1.609 0.995) 3.154 2.988 ( -0.403 -0.101 -1.097) 1.173 3.003 ( 0.287 0.529 0.808) 1.007 3.538 ( 1.931 0.562 -1.310) 2.400 3.588 ( -0.180 -0.587 1.122) 1.279 3.670 ( 0.550 -0.811 -1.122) 1.489 3.724 ( -1.010 -2.612 1.187) 3.042 3.827 ( 0.523 2.006 -1.946) 2.844 3.862 ( 0.815 3.176 1.922) 3.800 3.995 ( 0.269 -0.831 -3.553) 3.659 4.079 ( -0.005 -0.476 3.737) 3.767 4.256 ( 1.228 0.722 -1.464) 2.042 4.323 ( -1.255 -0.099 1.812) 2.207 4.376 ( -1.242 -0.381 -1.561) 2.031 4.381 ( 0.431 0.000 0.795) 0.904 4.670 ( -2.686 -0.557 -1.750) 3.254 4.696 ( -1.470 0.248 1.951) 2.455 4.819 ( 2.277 0.748 -2.923) 3.780 4.908 ( -0.115 -0.369 2.368) 2.399 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.49 -0.15 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -3.037 10.040 2.964) 10.900 0.563 ( -2.281 6.529 2.971) 7.527 0.659 ( -1.642 -2.104 -3.776) 4.624 0.691 ( 0.436 -5.607 -5.037) 7.550 0.907 ( -0.051 0.024 2.323) 2.323 0.925 ( -2.384 3.187 0.881) 4.076 0.986 ( 3.348 2.194 1.024) 4.131 1.010 ( 0.565 0.846 0.912) 1.367 1.069 ( -2.500 3.093 3.940) 5.598 1.131 ( 0.738 1.354 -1.192) 1.949 1.135 ( -1.061 -1.073 1.527) 2.147 1.201 ( 0.084 -0.538 -3.064) 3.112 1.269 ( 1.466 -3.514 0.496) 3.839 1.290 ( -2.344 1.038 -0.786) 2.681 1.293 ( 0.622 -1.766 0.444) 1.924 1.313 ( -0.395 0.118 0.557) 0.693 1.348 ( 0.713 -0.629 -1.529) 1.800 1.356 ( -1.121 -4.369 -1.217) 4.672 1.435 ( 1.723 1.602 0.151) 2.357 1.445 ( 1.360 -0.746 0.409) 1.604 1.460 ( -0.655 -1.673 2.549) 3.119 1.505 ( 2.177 2.604 0.968) 3.529 1.542 ( -1.439 0.308 -2.527) 2.925 1.559 ( 1.925 -2.015 -2.246) 3.580 1.687 ( 0.119 2.487 2.365) 3.434 1.738 ( 0.194 -1.856 -2.303) 2.964 1.854 ( 1.602 1.313 2.120) 2.964 1.879 ( 1.307 -0.106 0.154) 1.320 1.977 ( 0.102 -0.340 0.426) 0.554 2.003 ( 0.990 -0.523 -1.453) 1.835 2.629 ( -1.107 -0.608 1.495) 1.957 2.662 ( -0.039 0.859 -1.295) 1.554 2.849 ( -4.261 1.863 1.384) 4.852 2.883 ( -4.163 -2.658 -1.434) 5.143 2.924 ( 0.944 -1.748 1.147) 2.294 2.951 ( 0.560 1.441 -1.213) 1.965 2.991 ( -0.632 -0.463 1.100) 1.350 3.016 ( -0.772 0.771 -1.098) 1.548 3.492 ( -0.727 -1.777 1.468) 2.417 3.527 ( -0.696 1.622 -1.492) 2.311 3.680 ( 0.271 1.939 0.824) 2.124 3.699 ( 0.042 -1.956 -0.811) 2.118 3.861 ( 0.833 -1.109 1.511) 2.051 3.897 ( 1.155 1.026 -1.537) 2.179 3.985 ( 0.903 -4.708 4.798) 6.782 4.115 ( 2.308 3.342 -6.208) 7.418 4.240 ( -0.506 -1.187 1.729) 2.157 4.285 ( -0.994 1.361 -2.431) 2.958 4.414 ( 0.659 0.158 1.830) 1.951 4.459 ( 1.261 0.103 -2.112) 2.462 4.653 ( -2.315 -3.502 3.256) 5.313 4.725 ( -3.402 3.039 -3.168) 5.554 4.885 ( 2.653 0.315 2.777) 3.853 4.937 ( 3.338 -0.177 -1.834) 3.812 ======================= Grid point 3 (4/40) ======================= q-point: (-0.27 0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 10.370 -6.757 0.000) 12.378 0.543 ( 11.472 0.650 0.000) 11.491 0.683 ( -1.121 -1.064 0.000) 1.546 0.831 ( 2.743 -1.992 0.000) 3.390 0.866 ( 2.163 3.715 -0.000) 4.298 0.936 ( 0.228 4.092 -0.000) 4.099 0.978 ( -3.713 4.982 -0.000) 6.213 0.991 ( 6.172 -5.783 0.000) 8.458 1.029 ( 9.927 -4.877 0.000) 11.061 1.068 ( -0.279 -0.141 0.000) 0.313 1.182 ( -0.070 -2.875 0.000) 2.876 1.205 ( -1.980 -1.992 0.000) 2.809 1.233 ( -1.718 2.699 -0.000) 3.199 1.268 ( -1.301 -2.688 0.000) 2.987 1.288 ( -0.778 -4.389 0.000) 4.457 1.316 ( -3.447 1.725 -0.000) 3.854 1.330 ( -1.705 0.543 -0.000) 1.790 1.371 ( -1.573 -2.826 0.000) 3.234 1.408 ( -2.850 -0.082 -0.000) 2.851 1.435 ( -3.156 2.065 -0.000) 3.772 1.456 ( -1.385 1.471 -0.000) 2.020 1.467 ( -0.580 2.984 -0.000) 3.039 1.567 ( -2.759 1.354 -0.000) 3.074 1.601 ( 1.740 1.539 -0.000) 2.322 1.718 ( 1.489 0.171 0.000) 1.499 1.733 ( -4.905 1.477 -0.000) 5.123 1.808 ( -1.656 2.639 -0.000) 3.116 1.826 ( 2.529 -4.160 0.000) 4.868 1.935 ( 0.174 -0.840 0.000) 0.858 2.007 ( -0.325 -0.249 0.000) 0.409 2.671 ( 3.149 0.266 0.000) 3.160 2.703 ( 4.013 -0.132 0.000) 4.015 2.853 ( 1.628 -1.663 0.000) 2.327 2.912 ( -1.673 -1.180 0.000) 2.047 2.930 ( -0.119 1.413 -0.000) 1.418 2.984 ( -0.540 0.702 -0.000) 0.885 2.993 ( -1.458 -1.056 0.000) 1.801 3.031 ( 0.618 1.804 -0.000) 1.906 3.540 ( 1.056 1.858 -0.000) 2.137 3.552 ( 1.645 -0.505 0.000) 1.720 3.655 ( 2.068 -0.589 0.000) 2.150 3.720 ( -1.368 1.061 -0.000) 1.731 3.817 ( -2.230 -0.835 0.000) 2.382 3.871 ( 1.210 -2.124 0.000) 2.444 3.962 ( -0.845 1.416 -0.000) 1.649 4.164 ( -0.827 1.720 -0.000) 1.909 4.245 ( 0.915 0.452 -0.000) 1.021 4.287 ( 0.367 -2.540 0.000) 2.567 4.351 ( -1.266 -0.901 0.000) 1.554 4.467 ( -1.198 1.183 -0.000) 1.684 4.648 ( -1.764 -0.063 -0.000) 1.765 4.819 ( 0.620 0.735 -0.000) 0.961 4.822 ( -3.566 1.606 -0.000) 3.911 4.890 ( 0.674 -0.932 0.000) 1.151 ======================= Grid point 4 (5/40) ======================= q-point: (-0.02 -0.31 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -10.128 -0.000 -4.045) 10.906 0.614 ( -10.296 -0.000 -3.568) 10.897 0.762 ( -0.924 -0.000 -5.643) 5.718 0.828 ( -0.258 -0.000 -1.766) 1.785 0.902 ( -7.670 -0.000 -2.421) 8.043 0.968 ( -4.497 -0.000 -0.731) 4.556 0.983 ( -2.377 -0.000 -2.744) 3.630 1.010 ( -0.246 -0.000 -0.986) 1.016 1.061 ( 2.061 0.000 0.040) 2.062 1.077 ( -3.432 -0.000 0.561) 3.478 1.140 ( 1.132 0.000 -0.989) 1.504 1.153 ( 0.977 0.000 2.670) 2.843 1.199 ( 1.238 0.000 -1.549) 1.983 1.241 ( 0.277 0.000 -0.085) 0.290 1.250 ( 2.655 0.000 1.291) 2.952 1.296 ( 2.592 0.000 2.509) 3.607 1.325 ( 6.417 0.000 1.783) 6.661 1.351 ( 3.696 0.000 1.862) 4.138 1.413 ( 0.065 0.000 2.861) 2.861 1.426 ( 1.868 0.000 -0.464) 1.924 1.463 ( 2.829 0.000 -0.301) 2.845 1.508 ( 2.698 0.000 -1.827) 3.258 1.558 ( 0.137 0.000 1.169) 1.177 1.672 ( -0.776 -0.000 -1.306) 1.520 1.682 ( -0.397 0.000 0.881) 0.966 1.773 ( 5.196 0.000 -0.143) 5.198 1.806 ( -1.916 -0.000 -2.533) 3.176 1.833 ( 1.774 0.000 -0.640) 1.886 1.910 ( -3.884 -0.000 0.912) 3.990 1.980 ( -0.477 0.000 2.215) 2.266 2.691 ( -4.116 -0.000 -0.319) 4.129 2.694 ( -3.463 -0.000 -0.432) 3.490 2.843 ( -1.562 -0.000 -0.538) 1.652 2.884 ( 1.290 0.000 1.097) 1.694 2.953 ( -0.491 -0.000 -0.830) 0.965 2.975 ( 0.902 0.000 0.573) 1.069 2.995 ( 0.021 0.000 0.200) 0.201 3.044 ( 0.812 0.000 0.238) 0.846 3.524 ( -1.908 -0.000 1.895) 2.689 3.575 ( 0.067 -0.000 -1.084) 1.086 3.666 ( -4.098 -0.000 -1.621) 4.407 3.721 ( 1.513 0.000 1.228) 1.948 3.818 ( -1.333 0.000 1.788) 2.230 3.830 ( 2.806 0.000 -1.640) 3.250 4.020 ( 1.918 -0.000 -3.676) 4.146 4.101 ( -0.794 0.000 6.092) 6.143 4.240 ( -1.617 -0.000 0.925) 1.863 4.280 ( -0.745 -0.000 -1.954) 2.091 4.369 ( 1.902 0.000 -1.856) 2.657 4.454 ( 0.790 0.000 2.128) 2.270 4.676 ( 1.420 0.000 -1.831) 2.317 4.820 ( 4.825 0.000 1.412) 5.028 4.833 ( -1.609 0.000 3.219) 3.599 4.855 ( -0.353 -0.000 -1.964) 1.996 ======================= Grid point 5 (6/40) ======================= q-point: ( 0.22 0.11 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 6.853 4.159 7.509) 10.984 0.415 ( 4.511 7.001 6.619) 10.639 0.738 ( 0.281 -4.266 0.100) 4.277 0.761 ( 9.613 8.732 7.569) 15.032 0.821 ( 0.022 -4.744 0.278) 4.752 0.889 ( -0.326 1.455 1.610) 2.195 0.947 ( -1.644 -0.283 1.973) 2.584 1.012 ( -0.715 -1.068 0.664) 1.447 1.075 ( -1.485 3.496 0.171) 3.802 1.092 ( -1.900 -2.645 -0.409) 3.283 1.156 ( 0.225 0.562 0.907) 1.091 1.213 ( 1.952 3.838 -0.043) 4.306 1.220 ( 0.625 -1.369 -3.152) 3.493 1.265 ( -0.823 2.625 -0.751) 2.852 1.322 ( 0.220 0.030 -3.547) 3.554 1.340 ( -2.407 1.124 1.611) 3.106 1.389 ( -0.613 -2.006 -4.198) 4.693 1.402 ( -3.448 -3.076 -0.286) 4.630 1.443 ( -0.441 -0.900 -2.137) 2.360 1.464 ( -1.324 -1.191 2.969) 3.462 1.477 ( -2.471 0.419 -0.428) 2.542 1.500 ( -0.473 -2.759 2.816) 3.970 1.571 ( 3.042 -2.847 -1.844) 4.556 1.596 ( -0.923 -0.536 -0.970) 1.443 1.666 ( -1.445 -1.378 1.071) 2.266 1.769 ( 1.549 -1.188 -0.309) 1.976 1.808 ( 0.842 1.915 2.116) 2.975 1.882 ( -2.353 0.153 1.564) 2.830 1.957 ( -2.287 2.513 -1.078) 3.564 1.985 ( -0.024 1.674 -1.820) 2.473 2.635 ( 0.732 1.433 -0.475) 1.677 2.641 ( 1.295 0.007 1.064) 1.676 2.814 ( 2.727 1.481 0.928) 3.239 2.916 ( 1.620 1.135 -2.722) 3.365 2.938 ( 1.930 -2.156 -1.049) 3.078 2.947 ( -0.094 -0.314 0.629) 0.709 2.999 ( -0.037 0.516 -0.370) 0.636 3.008 ( 1.871 -1.134 0.653) 2.283 3.504 ( 0.658 0.846 -1.641) 1.960 3.533 ( 0.718 -2.499 1.382) 2.944 3.641 ( 0.714 2.159 1.110) 2.530 3.741 ( -1.344 -2.102 -1.038) 2.703 3.845 ( -1.548 4.122 -2.089) 4.873 3.867 ( -0.532 0.315 1.649) 1.761 4.053 ( -0.088 -0.057 -2.840) 2.842 4.070 ( -0.711 -0.649 -0.625) 1.148 4.235 ( 1.072 1.877 -0.735) 2.283 4.267 ( 0.410 0.006 0.505) 0.650 4.409 ( -1.119 0.259 2.321) 2.590 4.461 ( -0.527 -0.228 -2.109) 2.186 4.648 ( 4.425 2.043 -2.478) 5.467 4.761 ( 1.689 -4.404 1.210) 4.870 4.878 ( -2.785 0.298 2.833) 3.984 4.936 ( -3.648 0.253 -1.698) 4.032 ======================= Grid point 6 (7/40) ======================= q-point: ( 0.46 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 1.238 2.159 -0.000) 2.489 0.729 ( -3.521 2.068 -0.000) 4.083 0.799 ( -0.930 0.520 -0.000) 1.066 0.881 ( -3.037 2.489 -0.000) 3.927 0.905 ( -5.299 -0.716 0.000) 5.347 0.927 ( -4.466 0.364 -0.000) 4.481 1.003 ( -3.341 2.749 -0.000) 4.327 1.018 ( 0.787 -0.558 0.000) 0.965 1.067 ( 1.156 -0.031 0.000) 1.156 1.126 ( -2.204 0.474 -0.000) 2.254 1.139 ( 3.052 -1.498 0.000) 3.399 1.160 ( 3.302 -3.635 0.000) 4.911 1.221 ( 4.800 -2.588 0.000) 5.453 1.236 ( -1.545 1.591 -0.000) 2.218 1.293 ( 2.621 -2.458 0.000) 3.593 1.296 ( 0.302 -0.594 0.000) 0.667 1.349 ( -1.726 -2.112 0.000) 2.727 1.382 ( -0.210 -2.031 0.000) 2.042 1.397 ( 1.236 4.535 -0.000) 4.700 1.420 ( 3.258 2.228 -0.000) 3.947 1.429 ( -1.586 -2.917 0.000) 3.320 1.465 ( 1.327 3.682 -0.000) 3.914 1.537 ( -2.921 3.187 -0.000) 4.323 1.544 ( 0.056 -3.192 0.000) 3.192 1.638 ( 2.190 2.273 -0.000) 3.157 1.720 ( 1.864 -0.063 0.000) 1.865 1.762 ( -3.150 1.000 -0.000) 3.305 1.854 ( 3.680 -4.365 0.000) 5.709 1.911 ( -0.665 0.625 -0.000) 0.913 2.013 ( 0.348 0.798 -0.000) 0.871 2.745 ( -2.922 0.600 -0.000) 2.983 2.780 ( -2.878 -0.303 -0.000) 2.894 2.864 ( 0.900 -2.519 0.000) 2.675 2.893 ( 1.179 1.638 -0.000) 2.018 2.917 ( -0.034 1.365 -0.000) 1.366 2.950 ( 3.057 -0.202 0.000) 3.064 2.970 ( -0.013 0.021 -0.000) 0.025 3.024 ( -0.436 -0.418 0.000) 0.604 3.538 ( -1.068 -0.788 0.000) 1.327 3.591 ( -0.659 0.404 -0.000) 0.774 3.653 ( 0.390 -0.527 0.000) 0.655 3.704 ( 0.258 0.707 -0.000) 0.752 3.825 ( -0.593 0.213 -0.000) 0.630 3.923 ( -1.073 -0.124 -0.000) 1.080 3.943 ( -0.317 -0.199 0.000) 0.374 4.125 ( 0.438 -0.390 0.000) 0.586 4.248 ( -0.463 -0.484 0.000) 0.670 4.333 ( -0.349 1.203 -0.000) 1.253 4.349 ( 0.699 0.573 -0.000) 0.904 4.402 ( 1.424 -1.312 0.000) 1.936 4.633 ( 1.076 0.803 -0.000) 1.342 4.724 ( 2.275 -0.335 0.000) 2.300 4.804 ( -0.625 -1.094 0.000) 1.260 4.930 ( -0.746 0.385 -0.000) 0.840 ======================= Grid point 7 (8/40) ======================= q-point: (-0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -0.000 -7.696 -8.921) 11.782 0.388 ( -0.000 -10.484 -7.122) 12.674 0.606 ( -0.000 -11.384 -15.307) 19.077 0.736 ( 0.000 6.771 0.564) 6.794 0.870 ( 0.000 7.783 3.742) 8.635 0.878 ( -0.000 -0.402 -2.871) 2.899 0.975 ( -0.000 -3.331 -2.919) 4.429 1.010 ( -0.000 0.950 -1.043) 1.411 1.082 ( -0.000 -4.632 1.286) 4.807 1.138 ( 0.000 1.404 1.745) 2.240 1.139 ( -0.000 -3.106 -0.728) 3.190 1.176 ( 0.000 1.776 -0.773) 1.937 1.234 ( 0.000 -2.016 3.671) 4.188 1.277 ( -0.000 -0.547 -0.111) 0.558 1.308 ( 0.000 -0.701 4.166) 4.225 1.374 ( 0.000 2.567 3.561) 4.390 1.385 ( -0.000 -0.066 -1.744) 1.745 1.410 ( 0.000 1.479 2.346) 2.773 1.451 ( 0.000 3.776 -1.896) 4.225 1.493 ( 0.000 1.750 2.122) 2.750 1.500 ( -0.000 1.893 -4.168) 4.577 1.508 ( 0.000 -1.192 2.953) 3.184 1.540 ( 0.000 0.331 0.385) 0.508 1.640 ( 0.000 8.692 -4.518) 9.796 1.704 ( 0.000 2.144 0.370) 2.176 1.723 ( 0.000 -0.316 0.867) 0.923 1.787 ( -0.000 -4.094 -2.878) 5.004 1.909 ( -0.000 0.038 -0.620) 0.621 1.970 ( -0.000 -1.138 0.964) 1.492 2.005 ( -0.000 -2.075 1.483) 2.550 2.627 ( -0.000 0.082 -2.359) 2.360 2.676 ( 0.000 -3.026 4.893) 5.753 2.782 ( -0.000 0.103 -0.678) 0.686 2.796 ( 0.000 -0.518 0.448) 0.685 2.938 ( 0.000 -0.405 0.833) 0.926 2.961 ( -0.000 -1.504 -0.253) 1.525 2.972 ( -0.000 1.143 -1.240) 1.687 2.999 ( 0.000 -0.012 0.561) 0.561 3.499 ( 0.000 -0.633 1.415) 1.550 3.526 ( 0.000 2.576 -1.454) 2.958 3.635 ( -0.000 -2.613 -0.961) 2.784 3.757 ( 0.000 2.808 1.006) 2.983 3.866 ( -0.000 -0.209 -1.625) 1.639 3.906 ( 0.000 -0.446 1.769) 1.824 3.996 ( 0.000 -12.909 12.611) 18.047 4.106 ( -0.000 3.159 -5.261) 6.137 4.220 ( -0.000 -1.731 0.563) 1.821 4.262 ( 0.000 0.431 -0.169) 0.463 4.418 ( -0.000 -0.065 -2.585) 2.586 4.468 ( 0.000 -0.250 2.706) 2.718 4.575 ( -0.000 -3.784 1.350) 4.018 4.739 ( 0.000 5.170 -2.070) 5.569 4.921 ( -0.000 1.375 -3.776) 4.018 4.977 ( 0.000 -0.175 1.850) 1.858 ======================= Grid point 8 (9/40) ======================= q-point: (-0.05 0.38 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 11.164 0.000 2.532) 11.448 0.779 ( 0.261 0.000 4.811) 4.818 0.788 ( 5.503 0.000 -1.149) 5.621 0.890 ( 4.777 0.000 1.917) 5.147 0.976 ( -1.816 -0.000 1.635) 2.444 1.018 ( 3.739 0.000 0.303) 3.751 1.024 ( 0.879 0.000 0.884) 1.247 1.033 ( 2.138 0.000 -1.457) 2.587 1.067 ( -6.317 -0.000 -0.229) 6.321 1.101 ( 4.774 0.000 4.879) 6.826 1.104 ( -3.629 -0.000 -1.887) 4.091 1.151 ( 1.133 0.000 0.164) 1.145 1.155 ( -2.355 -0.000 0.309) 2.376 1.180 ( -3.006 -0.000 -1.526) 3.371 1.212 ( 0.614 -0.000 -1.668) 1.778 1.262 ( -3.107 -0.000 -2.710) 4.123 1.306 ( 1.164 0.000 -1.221) 1.687 1.310 ( -2.530 -0.000 -1.591) 2.989 1.358 ( -3.923 -0.000 0.915) 4.029 1.383 ( -0.828 -0.000 -2.232) 2.381 1.447 ( 0.911 0.000 2.856) 2.998 1.456 ( 2.667 0.000 3.663) 4.531 1.531 ( -0.426 -0.000 -4.243) 4.264 1.645 ( -6.856 -0.000 0.981) 6.926 1.681 ( -0.722 -0.000 -0.300) 0.781 1.689 ( 0.606 -0.000 -2.317) 2.395 1.824 ( 0.180 0.000 3.022) 3.028 1.848 ( 1.796 0.000 0.401) 1.840 1.971 ( 1.445 0.000 -0.662) 1.589 1.987 ( 0.010 -0.000 -1.127) 1.127 2.754 ( 2.881 0.000 1.068) 3.072 2.811 ( 5.792 0.000 -0.747) 5.840 2.833 ( -2.182 -0.000 -1.020) 2.409 2.870 ( -0.983 -0.000 1.086) 1.465 2.955 ( -0.705 -0.000 -0.397) 0.809 2.959 ( -2.335 -0.000 0.442) 2.376 2.968 ( 0.802 0.000 1.026) 1.302 3.019 ( -1.301 -0.000 -1.097) 1.702 3.566 ( -0.896 0.000 1.181) 1.483 3.567 ( 1.866 0.000 -1.503) 2.396 3.714 ( 1.448 0.000 -1.296) 1.943 3.744 ( -3.973 -0.000 1.549) 4.264 3.762 ( 3.701 0.000 1.607) 4.035 3.841 ( -0.169 -0.000 -1.645) 1.654 4.004 ( 0.022 0.000 3.139) 3.139 4.098 ( -0.720 -0.000 -4.381) 4.440 4.277 ( 1.907 0.000 -1.175) 2.240 4.280 ( -1.133 0.000 1.838) 2.160 4.350 ( 0.696 0.000 1.666) 1.806 4.426 ( -1.875 -0.000 -1.839) 2.626 4.642 ( -0.466 0.000 2.219) 2.268 4.717 ( -3.449 -0.000 -1.642) 3.820 4.856 ( -0.925 0.000 2.393) 2.566 4.883 ( 2.159 -0.000 -3.028) 3.719 ======================= Grid point 9 (10/40) ======================= q-point: ( 0.20 -0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( -8.501 6.481 -0.000) 10.690 0.332 ( -7.839 9.386 -0.000) 12.229 0.655 ( -16.482 14.387 -0.000) 21.877 0.717 ( 1.179 -0.700 0.000) 1.371 0.835 ( 3.481 0.278 0.000) 3.492 0.857 ( 0.012 -2.000 0.000) 2.000 0.937 ( 0.206 -3.348 0.000) 3.354 1.039 ( 0.613 -3.109 0.000) 3.169 1.040 ( 3.744 0.661 -0.000) 3.802 1.084 ( 0.731 0.994 -0.000) 1.234 1.172 ( -0.817 -0.764 0.000) 1.118 1.199 ( -2.245 1.693 -0.000) 2.812 1.255 ( 1.927 1.084 -0.000) 2.210 1.282 ( 0.580 2.613 -0.000) 2.676 1.312 ( 1.064 0.595 -0.000) 1.220 1.376 ( 1.835 -2.286 0.000) 2.931 1.382 ( 1.792 -3.150 0.000) 3.624 1.409 ( 2.658 2.209 -0.000) 3.456 1.442 ( -1.812 -3.329 0.000) 3.790 1.460 ( -0.060 -2.332 0.000) 2.332 1.478 ( 1.102 -1.977 0.000) 2.264 1.496 ( 3.253 -1.082 0.000) 3.428 1.580 ( -1.813 2.896 -0.000) 3.417 1.615 ( -1.545 0.421 -0.000) 1.601 1.662 ( 0.296 -4.804 0.000) 4.813 1.745 ( -1.589 5.448 -0.000) 5.675 1.801 ( -2.255 -1.771 0.000) 2.867 1.853 ( 3.242 0.099 0.000) 3.243 1.973 ( 2.460 1.906 -0.000) 3.112 2.007 ( 0.053 1.145 -0.000) 1.146 2.616 ( -1.773 -0.293 0.000) 1.797 2.651 ( 0.103 1.932 -0.000) 1.934 2.804 ( -2.613 1.248 -0.000) 2.896 2.933 ( 0.266 -0.518 0.000) 0.582 2.945 ( 1.329 0.484 -0.000) 1.414 2.975 ( -1.121 -0.571 0.000) 1.258 2.977 ( -4.210 -3.337 0.000) 5.373 3.017 ( -0.353 0.216 -0.000) 0.414 3.517 ( -0.805 -2.535 0.000) 2.660 3.524 ( -0.834 0.674 -0.000) 1.072 3.627 ( -0.515 2.516 -0.000) 2.568 3.753 ( 1.341 -2.308 0.000) 2.670 3.845 ( 0.268 0.198 -0.000) 0.333 3.871 ( 2.029 3.778 -0.000) 4.288 4.006 ( 2.808 -2.532 0.000) 3.781 4.184 ( 1.587 -0.166 0.000) 1.595 4.225 ( -0.876 -0.510 0.000) 1.014 4.293 ( 1.003 3.211 -0.000) 3.364 4.376 ( 0.958 0.603 -0.000) 1.132 4.488 ( 1.086 -0.160 0.000) 1.097 4.669 ( -0.089 -3.010 0.000) 3.012 4.783 ( -5.468 -2.944 0.000) 6.211 4.813 ( 0.298 1.609 -0.000) 1.637 4.955 ( 3.760 0.375 0.000) 3.779 ======================= Grid point 10 (11/40) ======================= q-point: (-0.56 0.23 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 5.638 -6.537 -2.983) 9.133 0.690 ( 7.897 -5.413 -0.618) 9.595 0.706 ( 2.569 0.579 2.145) 3.396 0.740 ( 5.250 4.564 3.692) 7.876 0.897 ( -0.256 0.241 -3.051) 3.071 0.917 ( -1.062 0.994 -3.838) 4.104 0.949 ( -0.146 -2.842 0.907) 2.987 0.991 ( -0.036 -0.294 1.607) 1.634 1.085 ( -1.500 -1.158 -1.114) 2.198 1.144 ( -0.446 1.263 3.369) 3.626 1.164 ( 0.525 0.956 -1.203) 1.624 1.210 ( 0.007 0.380 2.147) 2.180 1.229 ( -1.528 -0.029 -2.264) 2.731 1.282 ( -1.566 1.571 0.137) 2.222 1.300 ( 1.245 -0.477 -1.659) 2.128 1.314 ( -1.157 0.532 0.959) 1.594 1.348 ( 0.576 0.807 -0.795) 1.271 1.373 ( -1.718 2.222 -1.121) 3.024 1.400 ( 0.617 0.066 1.482) 1.607 1.427 ( -0.414 -3.140 2.691) 4.156 1.442 ( 0.107 -1.920 -3.455) 3.955 1.505 ( 0.354 0.575 -1.769) 1.893 1.518 ( -0.941 -1.252 0.380) 1.612 1.605 ( 0.798 2.228 3.812) 4.486 1.645 ( -1.948 -1.036 -1.348) 2.586 1.687 ( -3.341 1.206 1.927) 4.041 1.805 ( -2.040 1.185 -2.742) 3.617 1.862 ( -1.074 -1.237 2.141) 2.696 1.959 ( -1.126 0.371 -1.696) 2.069 1.998 ( 0.047 -0.294 1.544) 1.572 2.680 ( 3.389 0.074 -0.897) 3.506 2.700 ( 3.088 -0.374 0.760) 3.202 2.893 ( -0.634 0.403 -0.838) 1.125 2.910 ( -0.106 -0.167 0.348) 0.400 2.928 ( 0.640 -0.140 -1.295) 1.451 2.964 ( 0.538 0.304 1.308) 1.446 2.997 ( -0.104 1.118 -0.342) 1.174 3.010 ( -1.049 -1.239 0.666) 1.755 3.519 ( 1.685 1.699 -1.331) 2.738 3.551 ( 1.408 -1.352 1.375) 2.387 3.675 ( -0.254 -0.133 -1.024) 1.063 3.699 ( -0.140 -0.047 0.956) 0.967 3.841 ( -0.436 0.900 -1.639) 1.920 3.879 ( 0.041 -0.743 1.663) 1.822 3.980 ( 0.259 1.010 -4.023) 4.156 4.083 ( -0.756 -0.406 4.731) 4.808 4.256 ( 0.808 1.233 -1.905) 2.409 4.300 ( 0.603 -1.576 1.934) 2.567 4.392 ( -1.292 -0.762 -1.529) 2.142 4.425 ( -1.749 0.988 1.393) 2.445 4.689 ( -0.115 -0.163 -3.038) 3.044 4.757 ( -1.394 0.500 2.762) 3.134 4.833 ( -1.359 1.205 -2.159) 2.821 4.883 ( -0.299 -1.097 2.113) 2.400 ======================= Grid point 11 (12/40) ======================= q-point: (-0.32 -0.35 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -6.385 -3.215 -4.730) 8.572 0.699 ( -4.950 0.524 -4.945) 7.016 0.795 ( -4.415 4.833 0.600) 6.573 0.834 ( -3.098 8.935 0.326) 9.462 0.883 ( -1.353 -0.576 -1.276) 1.947 0.901 ( -0.606 1.755 1.553) 2.420 1.009 ( 0.787 1.806 0.458) 2.023 1.038 ( -0.410 2.009 -2.120) 2.949 1.070 ( 1.914 -1.066 -0.564) 2.263 1.113 ( -0.465 -2.189 -2.423) 3.298 1.164 ( -1.986 -0.052 3.697) 4.197 1.194 ( 2.577 -0.047 2.013) 3.270 1.227 ( 0.006 -0.244 -1.096) 1.122 1.239 ( 1.676 -2.018 1.312) 2.933 1.249 ( -1.113 -5.509 0.593) 5.652 1.272 ( 1.783 -2.041 0.171) 2.715 1.299 ( 4.376 -2.824 1.901) 5.544 1.333 ( 2.313 -2.418 0.592) 3.398 1.363 ( -0.662 -1.206 -1.742) 2.220 1.446 ( 0.795 -1.429 0.005) 1.636 1.498 ( 0.517 1.549 -1.148) 1.996 1.521 ( -0.234 0.794 0.085) 0.832 1.547 ( -0.705 1.161 -0.012) 1.358 1.606 ( 4.405 2.401 -1.794) 5.328 1.690 ( 2.341 3.777 1.873) 4.822 1.726 ( -2.039 2.930 -1.303) 3.800 1.782 ( -0.035 0.663 2.025) 2.131 1.873 ( 2.334 -0.371 -1.616) 2.863 1.931 ( 0.947 -1.967 1.487) 2.641 1.980 ( -1.884 -2.611 -0.903) 3.344 2.678 ( -4.383 -0.232 0.783) 4.458 2.714 ( -2.426 1.023 -1.109) 2.857 2.861 ( 1.035 -1.596 1.029) 2.163 2.889 ( -1.336 -1.791 -0.543) 2.299 2.953 ( -0.384 1.366 1.196) 1.856 2.967 ( -0.326 0.273 -0.440) 0.611 2.980 ( -0.510 -0.545 0.032) 0.747 3.036 ( 1.572 1.315 -0.705) 2.167 3.491 ( -1.975 -1.078 1.622) 2.773 3.581 ( -0.686 1.659 -1.169) 2.142 3.681 ( 1.277 0.460 0.962) 1.664 3.704 ( -2.162 0.305 -1.120) 2.454 3.801 ( -1.383 -2.641 2.024) 3.604 3.879 ( 1.952 -0.432 -1.760) 2.664 3.976 ( -1.610 0.421 4.059) 4.387 4.100 ( 2.373 0.992 -4.103) 4.843 4.230 ( -1.154 -1.245 1.317) 2.148 4.319 ( -1.073 0.331 -1.713) 2.049 4.401 ( 0.847 0.201 1.893) 2.084 4.412 ( 2.652 -0.373 -1.478) 3.059 4.686 ( -3.235 -0.255 2.003) 3.814 4.768 ( 4.145 1.158 -1.002) 4.419 4.808 ( 3.050 -1.153 1.761) 3.706 4.898 ( -0.678 0.484 -1.956) 2.126 ======================= Grid point 12 (13/40) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 10.672 0.000 0.000) 10.672 0.294 ( 13.579 0.000 0.000) 13.579 0.464 ( 21.108 0.000 0.000) 21.108 0.752 ( -4.627 -0.000 -0.000) 4.627 0.795 ( -1.032 -0.000 -0.000) 1.032 0.925 ( 0.497 0.000 0.000) 0.497 0.960 ( -2.178 -0.000 -0.000) 2.178 1.004 ( 0.160 0.000 0.000) 0.160 1.064 ( 1.466 0.000 0.000) 1.466 1.108 ( 0.650 0.000 0.000) 0.650 1.174 ( -1.288 -0.000 -0.000) 1.288 1.203 ( -4.735 -0.000 -0.000) 4.735 1.221 ( -0.098 -0.000 -0.000) 0.098 1.255 ( -0.521 -0.000 -0.000) 0.521 1.298 ( -2.431 -0.000 -0.000) 2.431 1.362 ( -0.817 -0.000 -0.000) 0.817 1.409 ( -2.712 -0.000 -0.000) 2.712 1.449 ( -1.765 -0.000 -0.000) 1.765 1.454 ( -1.340 -0.000 -0.000) 1.340 1.493 ( -2.544 -0.000 -0.000) 2.544 1.508 ( 1.465 0.000 0.000) 1.465 1.538 ( -1.268 -0.000 -0.000) 1.268 1.544 ( 4.648 0.000 0.000) 4.648 1.579 ( 0.512 0.000 0.000) 0.512 1.670 ( 2.084 0.000 0.000) 2.084 1.716 ( -0.452 -0.000 -0.000) 0.452 1.839 ( 3.678 0.000 0.000) 3.678 1.854 ( -3.119 -0.000 -0.000) 3.119 1.928 ( -4.208 -0.000 -0.000) 4.208 1.998 ( 0.540 0.000 0.000) 0.540 2.620 ( 1.977 0.000 0.000) 1.977 2.620 ( 2.856 0.000 0.000) 2.856 2.791 ( 2.040 0.000 0.000) 2.040 2.936 ( 0.244 0.000 0.000) 0.244 2.936 ( -1.538 -0.000 -0.000) 1.538 2.982 ( 1.246 0.000 0.000) 1.246 2.999 ( -0.595 -0.000 -0.000) 0.595 3.048 ( 0.497 0.000 0.000) 0.497 3.519 ( 0.902 0.000 0.000) 0.902 3.561 ( 0.130 0.000 0.000) 0.130 3.583 ( 1.532 0.000 0.000) 1.532 3.779 ( -1.958 -0.000 -0.000) 1.958 3.809 ( 1.425 0.000 0.000) 1.425 3.842 ( -0.396 -0.000 -0.000) 0.396 4.028 ( -2.996 -0.000 -0.000) 2.996 4.217 ( -0.766 -0.000 -0.000) 0.766 4.220 ( 1.068 0.000 0.000) 1.068 4.229 ( 0.740 0.000 0.000) 0.740 4.370 ( -1.041 -0.000 -0.000) 1.041 4.492 ( -0.308 -0.000 -0.000) 0.308 4.704 ( -2.253 -0.000 -0.000) 2.253 4.791 ( 1.724 0.000 0.000) 1.724 4.837 ( 1.596 0.000 0.000) 1.596 4.950 ( -3.906 -0.000 -0.000) 3.906 ======================= Grid point 13 (14/40) ======================= q-point: ( 0.17 -0.51 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -3.726 -1.363 -2.320) 4.596 0.767 ( -3.583 -3.020 -2.293) 5.217 0.783 ( -7.184 2.755 -2.834) 8.200 0.891 ( -1.932 1.500 0.996) 2.641 0.940 ( -2.134 -1.751 -0.825) 2.881 0.950 ( -1.966 -3.161 -0.687) 3.786 0.990 ( -4.207 -3.383 -2.812) 6.087 1.030 ( 0.599 -2.020 0.941) 2.308 1.045 ( 0.905 0.222 1.254) 1.563 1.128 ( 2.762 1.574 0.502) 3.218 1.151 ( 1.819 -1.434 3.210) 3.958 1.165 ( 4.988 0.712 -0.200) 5.042 1.194 ( -0.170 3.587 -1.009) 3.730 1.216 ( 0.351 1.460 1.106) 1.865 1.265 ( 0.407 3.565 0.861) 3.690 1.290 ( 0.264 6.571 0.267) 6.582 1.321 ( -0.808 2.030 1.847) 2.861 1.333 ( 1.772 -0.232 -2.551) 3.115 1.367 ( 1.115 1.708 1.593) 2.589 1.391 ( 3.978 1.057 -0.833) 4.199 1.440 ( -0.768 -0.349 -1.973) 2.146 1.451 ( -3.103 -0.077 -1.045) 3.275 1.513 ( 0.081 -1.808 2.573) 3.146 1.614 ( 5.487 -3.093 0.266) 6.305 1.659 ( -3.419 -1.606 0.969) 3.900 1.708 ( 2.689 1.252 -1.199) 3.199 1.783 ( -0.605 -2.491 -1.659) 3.053 1.859 ( -0.068 -0.545 2.063) 2.134 1.958 ( 0.118 -0.974 -1.572) 1.853 1.985 ( -0.505 -0.107 1.534) 1.619 2.751 ( -2.921 -0.103 -0.927) 3.066 2.789 ( -3.260 -1.277 0.652) 3.561 2.862 ( 0.168 2.019 0.885) 2.211 2.883 ( 1.059 1.195 -0.862) 1.815 2.926 ( 1.454 -2.332 -0.941) 2.905 2.949 ( 1.383 -0.617 0.652) 1.649 2.980 ( -0.057 0.446 -0.922) 1.026 3.017 ( 0.588 -0.194 1.101) 1.263 3.562 ( 0.243 -0.429 -1.033) 1.144 3.570 ( -1.493 0.229 1.325) 2.009 3.694 ( 0.366 -1.918 -0.681) 2.068 3.698 ( -0.150 -1.416 0.531) 1.519 3.817 ( -0.767 2.840 -1.925) 3.515 3.872 ( -0.520 2.309 1.868) 3.015 3.996 ( 0.010 -0.769 -3.254) 3.343 4.087 ( 0.497 -0.929 4.232) 4.361 4.278 ( 0.507 -0.180 -1.859) 1.935 4.290 ( -1.363 1.106 1.299) 2.184 4.355 ( -0.136 0.458 -1.363) 1.444 4.414 ( 1.799 -1.127 1.511) 2.606 4.647 ( 0.658 0.466 -2.139) 2.285 4.713 ( 2.947 -0.439 1.661) 3.411 4.851 ( 0.525 -0.559 -2.449) 2.566 4.888 ( -1.712 0.460 2.902) 3.401 ======================= Grid point 14 (15/40) ======================= q-point: ( 0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 9.851 3.778) 10.550 0.572 ( 0.000 4.580 0.615) 4.621 0.650 ( -0.000 1.211 -2.099) 2.424 0.710 ( -0.000 -8.204 -4.450) 9.334 0.852 ( 0.000 11.709 3.638) 12.261 0.899 ( 0.000 1.354 -0.160) 1.363 0.994 ( 0.000 0.996 4.060) 4.180 1.041 ( 0.000 2.612 0.565) 2.673 1.094 ( -0.000 -3.058 -0.362) 3.079 1.122 ( 0.000 0.741 -0.265) 0.787 1.126 ( 0.000 -2.713 4.300) 5.084 1.193 ( -0.000 0.195 -4.033) 4.037 1.269 ( -0.000 -0.747 -2.770) 2.869 1.271 ( -0.000 -1.948 -2.154) 2.904 1.305 ( 0.000 -1.277 1.911) 2.299 1.316 ( -0.000 -3.716 0.358) 3.733 1.336 ( -0.000 -3.589 -2.128) 4.172 1.367 ( -0.000 2.443 -2.116) 3.232 1.437 ( 0.000 0.239 2.007) 2.022 1.441 ( 0.000 -1.290 4.258) 4.449 1.467 ( -0.000 0.198 -0.377) 0.426 1.522 ( -0.000 0.649 -2.176) 2.271 1.567 ( 0.000 2.694 0.478) 2.737 1.587 ( -0.000 -1.045 -1.055) 1.484 1.677 ( 0.000 -0.207 2.384) 2.393 1.724 ( -0.000 -0.459 -1.752) 1.811 1.863 ( 0.000 2.713 2.071) 3.413 1.901 ( -0.000 -1.102 -0.985) 1.478 1.980 ( 0.000 -0.356 1.528) 1.569 2.017 ( -0.000 -0.986 -1.465) 1.766 2.626 ( 0.000 -0.283 2.383) 2.400 2.684 ( -0.000 -0.625 -2.562) 2.637 2.784 ( 0.000 0.222 0.690) 0.725 2.802 ( -0.000 -0.005 -0.802) 0.802 2.941 ( -0.000 -1.931 1.092) 2.218 2.959 ( 0.000 1.351 -0.108) 1.356 2.987 ( 0.000 1.160 -0.297) 1.198 2.994 ( -0.000 -0.618 -0.577) 0.846 3.485 ( 0.000 -1.619 1.475) 2.190 3.520 ( -0.000 1.599 -1.489) 2.184 3.684 ( 0.000 2.610 0.653) 2.691 3.701 ( -0.000 -2.643 -0.738) 2.744 3.867 ( 0.000 -0.066 1.847) 1.848 3.911 ( -0.000 -0.141 -1.802) 1.807 4.003 ( -0.000 -7.639 5.249) 9.269 4.152 ( -0.000 4.403 -6.551) 7.893 4.249 ( -0.000 -0.493 -1.589) 1.664 4.256 ( 0.000 1.610 -0.813) 1.804 4.420 ( 0.000 -0.009 1.985) 1.985 4.473 ( -0.000 0.292 -2.884) 2.898 4.628 ( -0.000 -5.545 2.388) 6.038 4.671 ( 0.000 5.801 -1.514) 5.996 4.917 ( 0.000 0.450 3.365) 3.395 4.978 ( -0.000 -0.170 -1.992) 1.999 ======================= Grid point 15 (16/40) ======================= q-point: (-0.34 0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 1.572 0.774 -0.000) 1.752 0.749 ( 7.106 3.789 -0.000) 8.054 0.754 ( 9.432 -3.676 0.000) 10.123 0.903 ( 0.983 1.869 -0.000) 2.112 0.921 ( 0.746 -1.610 0.000) 1.775 0.946 ( 4.128 3.566 -0.000) 5.455 0.966 ( 2.821 2.078 -0.000) 3.504 1.035 ( -0.058 0.656 -0.000) 0.659 1.063 ( -0.425 -0.431 0.000) 0.605 1.129 ( -2.621 0.451 -0.000) 2.659 1.159 ( -2.981 -0.557 0.000) 3.033 1.165 ( 0.755 -6.167 0.000) 6.213 1.214 ( -3.555 1.091 -0.000) 3.719 1.255 ( -0.352 -4.799 0.000) 4.812 1.270 ( 0.710 -2.105 0.000) 2.222 1.280 ( -4.356 -0.250 -0.000) 4.363 1.310 ( -3.895 -3.759 0.000) 5.414 1.332 ( -3.296 0.362 -0.000) 3.315 1.349 ( 5.933 -0.078 0.000) 5.933 1.391 ( -1.016 -1.930 0.000) 2.181 1.425 ( -2.544 -0.275 -0.000) 2.559 1.450 ( 4.456 -1.101 0.000) 4.590 1.552 ( 1.550 2.982 -0.000) 3.361 1.615 ( -5.258 1.523 -0.000) 5.474 1.665 ( 3.352 5.573 -0.000) 6.504 1.698 ( -2.332 -0.900 0.000) 2.500 1.766 ( -1.937 -0.384 0.000) 1.975 1.880 ( 2.002 -2.475 0.000) 3.184 1.938 ( -1.646 3.827 -0.000) 4.166 2.004 ( 0.678 -0.030 0.000) 0.679 2.740 ( 3.030 -0.025 0.000) 3.030 2.796 ( 3.402 1.347 -0.000) 3.659 2.864 ( -1.187 -1.145 0.000) 1.649 2.880 ( -0.365 -2.119 0.000) 2.151 2.915 ( -0.929 2.535 -0.000) 2.700 2.957 ( -1.498 0.363 -0.000) 1.541 2.968 ( -0.209 -0.269 0.000) 0.341 3.030 ( -0.543 0.177 -0.000) 0.571 3.549 ( -0.329 0.337 -0.000) 0.471 3.586 ( 1.313 -0.089 0.000) 1.316 3.679 ( -0.711 2.148 -0.000) 2.263 3.711 ( 0.678 1.195 -0.000) 1.374 3.793 ( 0.710 -2.700 0.000) 2.791 3.895 ( 0.529 -2.510 0.000) 2.566 3.958 ( 0.020 0.910 -0.000) 0.910 4.142 ( -1.106 1.180 -0.000) 1.617 4.255 ( -0.248 0.258 -0.000) 0.358 4.306 ( 1.401 -1.344 0.000) 1.941 4.334 ( 0.104 -0.790 0.000) 0.797 4.432 ( -2.041 1.481 -0.000) 2.522 4.620 ( -0.264 -0.542 0.000) 0.603 4.732 ( -2.955 0.403 -0.000) 2.982 4.821 ( -0.710 0.623 -0.000) 0.945 4.923 ( 1.318 -0.304 0.000) 1.352 ======================= Grid point 16 (17/40) ======================= q-point: (-0.10 -0.24 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( -6.186 -0.000 -8.242) 10.306 0.388 ( -9.945 -0.000 -7.620) 12.529 0.636 ( -12.579 -0.000 -12.763) 17.920 0.787 ( 3.333 0.000 -2.105) 3.942 0.853 ( 1.876 -0.000 -2.948) 3.494 0.934 ( -1.571 -0.000 -2.254) 2.748 0.971 ( 1.980 0.000 -1.724) 2.625 1.010 ( -0.165 -0.000 -0.421) 0.452 1.018 ( -2.633 -0.000 3.038) 4.021 1.110 ( 1.400 0.000 0.318) 1.436 1.155 ( 1.231 0.000 1.754) 2.143 1.156 ( -0.403 0.000 3.541) 3.564 1.238 ( 0.443 0.000 0.556) 0.711 1.253 ( 1.166 0.000 -0.502) 1.269 1.306 ( 3.457 0.000 -0.840) 3.557 1.316 ( -1.284 0.000 2.572) 2.875 1.403 ( 1.381 0.000 4.034) 4.264 1.426 ( 0.397 0.000 3.143) 3.168 1.456 ( 2.843 0.000 -1.122) 3.056 1.465 ( 3.197 0.000 0.771) 3.289 1.495 ( 0.376 -0.000 -1.477) 1.524 1.528 ( -1.251 -0.000 1.303) 1.806 1.597 ( 6.659 0.000 -2.799) 7.223 1.614 ( -4.213 -0.000 -2.012) 4.668 1.690 ( 1.663 0.000 0.086) 1.666 1.773 ( -0.540 -0.000 -3.759) 3.797 1.826 ( -3.630 -0.000 1.090) 3.791 1.874 ( 2.743 0.000 -1.419) 3.089 1.906 ( 4.856 0.000 1.663) 5.133 1.967 ( -0.696 0.000 2.533) 2.627 2.605 ( -3.167 -0.000 1.240) 3.401 2.647 ( -1.635 -0.000 -2.117) 2.675 2.799 ( -2.059 -0.000 -0.704) 2.176 2.901 ( -0.472 0.000 2.915) 2.953 2.945 ( -0.276 -0.000 -0.724) 0.775 2.966 ( -2.234 -0.000 1.656) 2.780 2.992 ( 0.585 0.000 0.638) 0.866 3.029 ( -2.657 -0.000 -0.036) 2.657 3.495 ( -0.617 0.000 1.696) 1.804 3.574 ( -0.096 -0.000 -1.113) 1.117 3.605 ( -1.591 -0.000 -1.674) 2.309 3.764 ( 1.991 0.000 1.272) 2.363 3.781 ( -1.548 0.000 2.368) 2.829 3.865 ( 0.403 -0.000 -1.860) 1.903 4.040 ( -5.809 0.000 8.328) 10.154 4.088 ( 3.690 -0.000 -5.077) 6.276 4.211 ( -0.942 -0.000 0.700) 1.174 4.267 ( -0.342 -0.000 -1.174) 1.223 4.406 ( 1.319 -0.000 -2.678) 2.985 4.464 ( 0.214 0.000 2.289) 2.299 4.626 ( -5.614 -0.000 3.677) 6.711 4.813 ( -1.800 -0.000 -1.748) 2.509 4.875 ( 4.929 0.000 -1.888) 5.279 4.932 ( 3.780 0.000 1.552) 4.086 ======================= Grid point 17 (18/40) ======================= q-point: ( 0.15 0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 9.102 5.380 2.902) 10.964 0.590 ( 9.520 -0.615 4.133) 10.396 0.756 ( 1.157 -1.607 5.407) 5.758 0.820 ( 2.446 -1.747 -0.765) 3.101 0.886 ( 1.467 -2.441 0.747) 2.944 0.909 ( 0.517 -1.265 -1.753) 2.223 0.981 ( 0.047 -3.585 2.171) 4.191 1.026 ( -0.376 -0.256 0.431) 0.626 1.057 ( 7.809 7.865 2.287) 11.317 1.071 ( -0.729 -1.653 -0.107) 1.810 1.173 ( 1.667 1.653 0.542) 2.409 1.210 ( -1.091 0.825 0.457) 1.442 1.238 ( -2.090 0.375 0.213) 2.134 1.248 ( -0.940 3.885 -1.502) 4.270 1.292 ( -1.309 2.162 -1.607) 2.995 1.302 ( -3.131 0.672 -1.468) 3.522 1.322 ( -1.841 1.379 -0.260) 2.315 1.346 ( -2.056 0.162 -1.750) 2.705 1.388 ( -2.130 -0.089 -2.418) 3.223 1.439 ( -1.725 -1.803 0.959) 2.673 1.449 ( -0.976 -0.240 1.461) 1.774 1.499 ( -1.833 -0.293 1.482) 2.376 1.570 ( -3.269 -2.033 0.602) 3.897 1.592 ( 2.010 -1.258 -1.440) 2.774 1.704 ( 3.062 -2.825 -0.365) 4.182 1.736 ( -5.145 -3.004 -0.904) 6.026 1.794 ( -1.316 1.310 0.226) 1.870 1.849 ( -0.016 0.336 0.793) 0.862 1.937 ( 0.901 2.062 0.482) 2.301 1.988 ( -0.104 0.636 -1.457) 1.594 2.686 ( 2.969 -0.493 1.167) 3.228 2.696 ( 4.033 0.154 -0.596) 4.080 2.862 ( 1.361 1.820 0.728) 2.387 2.898 ( -1.261 1.262 -1.096) 2.094 2.945 ( 0.064 -1.027 1.137) 1.534 2.978 ( -0.642 -0.500 -0.838) 1.168 2.989 ( -0.240 0.431 -0.270) 0.562 3.026 ( -0.211 -1.614 -0.042) 1.628 3.531 ( 1.782 0.729 -1.710) 2.575 3.554 ( 0.919 -1.797 1.150) 2.323 3.672 ( 2.095 0.306 1.341) 2.506 3.708 ( -1.340 -0.910 -1.010) 1.909 3.838 ( -2.145 0.744 1.710) 2.842 3.848 ( 1.257 2.199 -1.875) 3.151 4.006 ( -1.330 -1.284 3.657) 4.098 4.090 ( 0.418 -0.833 -5.434) 5.513 4.260 ( 1.228 1.545 -0.810) 2.133 4.278 ( 0.549 -0.151 1.345) 1.460 4.376 ( -1.684 0.731 1.666) 2.479 4.445 ( -1.043 -0.867 -1.812) 2.263 4.681 ( -1.448 0.453 2.208) 2.679 4.786 ( -1.318 -2.118 -2.324) 3.410 4.850 ( -0.107 -0.576 2.069) 2.151 4.858 ( -0.896 1.438 -2.397) 2.935 ======================= Grid point 18 (19/40) ======================= q-point: ( 0.39 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -6.998 7.422 -0.000) 10.201 0.686 ( -8.216 8.585 -0.000) 11.883 0.743 ( 0.869 3.804 -0.000) 3.902 0.812 ( -2.326 -2.452 -0.000) 3.380 0.812 ( -2.028 -2.410 0.000) 3.149 0.881 ( 0.700 -1.344 0.000) 1.516 0.957 ( 0.320 2.428 -0.000) 2.449 0.992 ( -1.793 0.233 -0.000) 1.808 1.085 ( 0.427 1.024 -0.000) 1.109 1.157 ( 2.563 -2.896 0.000) 3.867 1.195 ( 0.831 -0.869 0.000) 1.203 1.204 ( -5.763 4.460 -0.000) 7.288 1.235 ( 3.345 -4.804 0.000) 5.854 1.236 ( -0.118 1.126 -0.000) 1.133 1.310 ( -0.206 -0.253 0.000) 0.327 1.322 ( 1.691 -0.514 0.000) 1.768 1.347 ( -0.326 -5.342 0.000) 5.352 1.368 ( -0.967 1.484 -0.000) 1.772 1.375 ( 0.511 -1.339 0.000) 1.433 1.422 ( 0.921 -0.528 0.000) 1.062 1.467 ( 0.280 3.000 -0.000) 3.013 1.467 ( 0.602 4.830 -0.000) 4.868 1.538 ( 2.345 -0.933 0.000) 2.524 1.618 ( 4.681 2.097 -0.000) 5.129 1.669 ( -5.190 -3.913 0.000) 6.500 1.706 ( 4.580 -0.582 0.000) 4.617 1.768 ( 1.780 -1.830 0.000) 2.553 1.885 ( -1.478 1.820 -0.000) 2.344 1.939 ( 3.647 -0.667 0.000) 3.707 2.016 ( -0.210 0.266 -0.000) 0.339 2.669 ( -3.584 0.056 -0.000) 3.585 2.709 ( -2.967 0.559 -0.000) 3.019 2.883 ( 0.802 -0.894 0.000) 1.201 2.901 ( -1.240 0.828 -0.000) 1.491 2.925 ( 0.459 -0.372 0.000) 0.591 2.974 ( 0.293 -0.434 0.000) 0.523 2.997 ( -1.082 -1.096 0.000) 1.540 3.018 ( 1.590 1.406 -0.000) 2.122 3.503 ( -1.832 -1.874 0.000) 2.621 3.568 ( -1.280 1.150 -0.000) 1.721 3.662 ( 0.306 0.291 -0.000) 0.423 3.710 ( 0.091 0.099 -0.000) 0.135 3.821 ( 0.684 -1.028 0.000) 1.235 3.902 ( -0.208 0.811 -0.000) 0.838 3.931 ( -0.692 -1.202 0.000) 1.387 4.144 ( 1.511 -0.212 0.000) 1.526 4.232 ( -0.968 -0.922 0.000) 1.337 4.328 ( -0.063 1.469 -0.000) 1.470 4.369 ( 1.022 0.809 -0.000) 1.303 4.443 ( 2.084 -1.098 0.000) 2.355 4.650 ( -0.581 0.202 -0.000) 0.615 4.797 ( 2.940 -0.694 0.000) 3.020 4.799 ( 0.931 -1.265 0.000) 1.571 4.908 ( -0.379 0.882 -0.000) 0.960 ======================= Grid point 20 (20/40) ======================= q-point: (-0.12 -0.55 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -1.342 -0.000 0.932) 1.634 0.804 ( -9.244 -0.000 -2.697) 9.629 0.885 ( 3.043 -0.000 -4.312) 5.278 0.927 ( 1.623 0.000 -0.754) 1.789 0.961 ( -2.318 0.000 4.234) 4.827 0.989 ( -2.967 -0.000 -0.340) 2.986 1.028 ( 1.359 0.000 0.699) 1.528 1.044 ( 2.262 0.000 0.619) 2.346 1.071 ( 0.121 0.000 0.058) 0.134 1.084 ( -0.868 -0.000 -3.409) 3.518 1.130 ( 3.082 0.000 1.753) 3.545 1.162 ( 3.323 0.000 0.396) 3.347 1.176 ( -2.704 -0.000 -0.572) 2.764 1.178 ( 0.321 0.000 0.022) 0.322 1.208 ( -1.963 -0.000 -0.442) 2.012 1.225 ( 3.108 0.000 3.710) 4.840 1.242 ( -2.573 -0.000 -2.154) 3.356 1.271 ( -1.263 -0.000 0.908) 1.555 1.333 ( 2.663 0.000 2.133) 3.412 1.419 ( 0.936 -0.000 -3.161) 3.296 1.433 ( 3.930 0.000 3.995) 5.604 1.504 ( -3.824 -0.000 -2.232) 4.428 1.540 ( 0.017 -0.000 -3.455) 3.455 1.627 ( 1.154 0.000 1.871) 2.199 1.684 ( 6.417 0.000 -1.064) 6.505 1.688 ( -0.362 -0.000 -0.836) 0.911 1.828 ( -0.012 0.000 2.167) 2.167 1.871 ( 0.083 -0.000 -1.155) 1.158 1.965 ( -1.879 -0.000 0.624) 1.980 1.969 ( -1.864 -0.000 -0.399) 1.907 2.778 ( -2.882 -0.000 -0.871) 3.011 2.793 ( -5.157 -0.000 0.675) 5.201 2.810 ( 2.237 0.000 0.933) 2.423 2.893 ( 0.366 -0.000 -0.876) 0.949 2.945 ( 0.520 0.000 0.453) 0.689 2.968 ( 2.338 0.000 -0.321) 2.360 2.992 ( -1.113 -0.000 -0.989) 1.489 2.992 ( 1.965 0.000 1.047) 2.227 3.532 ( -2.297 -0.000 1.468) 2.726 3.595 ( 0.687 -0.000 -1.199) 1.382 3.683 ( -1.302 -0.000 1.269) 1.819 3.780 ( 4.236 0.000 -1.463) 4.481 3.798 ( -3.762 -0.000 -1.493) 4.047 3.801 ( 0.044 0.000 1.650) 1.651 4.005 ( -0.253 0.000 3.549) 3.558 4.084 ( -0.182 -0.000 -3.625) 3.630 4.248 ( -1.532 -0.000 1.263) 1.985 4.323 ( 2.073 0.000 -1.738) 2.705 4.380 ( 1.476 0.000 2.107) 2.572 4.383 ( -1.530 -0.000 -1.199) 1.944 4.677 ( 3.733 0.000 1.732) 4.115 4.693 ( 1.087 -0.000 -2.152) 2.411 4.811 ( -3.135 -0.000 3.078) 4.394 4.912 ( 0.440 -0.000 -2.279) 2.321 ======================= Grid point 21 (21/40) ======================= q-point: ( 0.13 -0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 0.000 12.160 -0.000) 12.160 0.297 ( 0.000 14.555 -0.000) 14.555 0.375 ( 0.000 20.837 -0.000) 20.837 0.728 ( -0.000 -2.393 0.000) 2.393 0.857 ( -0.000 -1.932 0.000) 1.932 0.916 ( -0.000 -7.371 0.000) 7.371 0.937 ( 0.000 5.999 -0.000) 5.999 1.010 ( -0.000 -2.581 0.000) 2.581 1.089 ( 0.000 2.126 -0.000) 2.126 1.135 ( 0.000 7.035 -0.000) 7.035 1.139 ( -0.000 -4.239 0.000) 4.239 1.162 ( -0.000 -3.602 0.000) 3.602 1.286 ( 0.000 2.064 -0.000) 2.064 1.295 ( 0.000 1.657 -0.000) 1.657 1.316 ( 0.000 1.379 -0.000) 1.379 1.400 ( -0.000 -2.639 0.000) 2.639 1.405 ( -0.000 -2.778 0.000) 2.778 1.415 ( -0.000 -3.928 0.000) 3.928 1.443 ( -0.000 -1.850 0.000) 1.850 1.476 ( -0.000 -3.982 0.000) 3.982 1.488 ( 0.000 5.329 -0.000) 5.329 1.514 ( 0.000 2.126 -0.000) 2.126 1.542 ( -0.000 -0.906 0.000) 0.906 1.558 ( -0.000 -2.084 0.000) 2.084 1.713 ( -0.000 -2.920 0.000) 2.920 1.732 ( 0.000 6.278 -0.000) 6.278 1.747 ( -0.000 -0.928 0.000) 0.928 1.891 ( 0.000 0.357 -0.000) 0.357 1.987 ( -0.000 -0.276 0.000) 0.276 2.021 ( 0.000 2.321 -0.000) 2.321 2.598 ( 0.000 0.077 -0.000) 0.077 2.757 ( -0.000 -2.205 0.000) 2.205 2.769 ( 0.000 0.323 -0.000) 0.323 2.802 ( 0.000 0.811 -0.000) 0.811 2.940 ( 0.000 0.675 -0.000) 0.675 2.956 ( -0.000 -1.001 0.000) 1.001 2.968 ( 0.000 1.161 -0.000) 1.161 3.006 ( -0.000 -0.001 0.000) 0.001 3.509 ( -0.000 -2.594 0.000) 2.594 3.517 ( 0.000 0.741 -0.000) 0.741 3.623 ( 0.000 2.971 -0.000) 2.971 3.769 ( -0.000 -3.045 0.000) 3.045 3.845 ( 0.000 0.075 -0.000) 0.075 3.927 ( 0.000 0.555 -0.000) 0.555 4.044 ( -0.000 -2.792 0.000) 2.792 4.214 ( -0.000 -0.710 0.000) 0.710 4.229 ( 0.000 1.919 -0.000) 1.919 4.339 ( -0.000 -1.322 0.000) 1.322 4.387 ( 0.000 0.506 -0.000) 0.506 4.563 ( -0.000 -1.477 0.000) 1.477 4.591 ( 0.000 3.870 -0.000) 3.870 4.662 ( -0.000 -4.644 0.000) 4.644 4.820 ( 0.000 2.868 -0.000) 2.868 4.998 ( 0.000 0.317 -0.000) 0.317 ======================= Grid point 22 (22/40) ======================= q-point: (-0.63 0.30 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 1.223 -0.033 -1.005) 1.584 0.737 ( 1.690 -1.737 -0.593) 2.495 0.840 ( 3.386 -0.534 -2.902) 4.492 0.883 ( 5.613 -2.005 0.700) 6.001 0.918 ( 1.406 2.778 -2.030) 3.717 0.949 ( 4.646 -1.532 -2.209) 5.368 0.982 ( 1.636 -3.797 2.012) 4.598 1.007 ( 2.940 0.408 1.451) 3.304 1.044 ( -1.529 0.284 0.824) 1.760 1.082 ( -3.695 3.663 4.193) 6.682 1.148 ( -4.605 1.590 -0.716) 4.924 1.156 ( -1.760 -1.542 -0.707) 2.445 1.221 ( -2.237 1.240 -0.913) 2.715 1.251 ( 1.779 -1.156 -0.191) 2.130 1.296 ( -0.021 0.959 0.215) 0.982 1.312 ( -0.298 1.401 -0.843) 1.662 1.351 ( 1.411 2.125 0.521) 2.604 1.374 ( -1.457 -2.814 1.222) 3.397 1.394 ( -1.794 1.014 -1.193) 2.382 1.409 ( -0.594 1.923 -0.633) 2.110 1.449 ( 0.397 -4.000 0.248) 4.027 1.476 ( -1.490 -0.237 -0.905) 1.759 1.500 ( -1.212 -1.732 1.051) 2.361 1.538 ( -2.699 1.910 1.718) 3.726 1.656 ( 2.727 -0.409 -2.379) 3.642 1.723 ( 3.541 -1.250 3.039) 4.831 1.761 ( -2.162 -0.938 -2.810) 3.667 1.821 ( -2.545 2.783 2.441) 4.492 1.945 ( -0.241 0.484 -2.325) 2.387 1.992 ( -0.401 -0.802 1.770) 1.985 2.755 ( 2.890 -0.538 -0.759) 3.036 2.772 ( 2.885 0.400 0.668) 2.989 2.879 ( -0.566 2.423 -1.160) 2.745 2.901 ( -0.488 -1.852 0.234) 1.929 2.911 ( -1.330 -1.428 -0.334) 1.979 2.934 ( -2.529 0.741 1.143) 2.872 2.986 ( -0.047 -0.187 -1.142) 1.158 3.012 ( 0.307 0.350 1.075) 1.172 3.551 ( 0.949 0.683 -1.056) 1.576 3.577 ( 0.753 -0.501 1.135) 1.451 3.667 ( -0.354 0.608 -1.099) 1.305 3.692 ( -0.285 -0.688 1.025) 1.266 3.849 ( 0.722 -0.226 -2.036) 2.172 3.898 ( 1.013 0.209 2.049) 2.295 3.985 ( 0.085 0.056 -3.497) 3.498 4.074 ( -0.227 0.190 4.019) 4.030 4.271 ( 0.439 0.659 -1.844) 2.007 4.312 ( 0.449 -1.039 1.688) 2.033 4.366 ( -0.890 -0.631 -1.199) 1.621 4.391 ( -1.198 1.034 0.951) 1.846 4.658 ( -1.421 -0.687 -1.989) 2.539 4.703 ( -1.977 0.471 1.799) 2.714 4.836 ( 0.645 0.923 -2.643) 2.873 4.899 ( 0.740 -0.584 2.618) 2.782 ======================= Grid point 23 (23/40) ======================= q-point: (-0.39 -0.28 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -2.045 -4.312 -7.110) 8.563 0.587 ( -3.799 -0.937 -8.261) 9.141 0.719 ( -1.982 5.417 0.851) 5.830 0.778 ( -1.277 9.046 2.266) 9.413 0.888 ( 0.819 -0.195 -1.461) 1.687 0.939 ( 2.463 -1.415 -0.291) 2.856 1.006 ( -1.325 1.292 -1.712) 2.522 1.032 ( 1.434 0.994 -0.828) 1.931 1.091 ( 0.274 -1.925 -0.960) 2.169 1.110 ( -0.771 -2.355 -1.927) 3.139 1.136 ( -0.317 -0.156 1.099) 1.155 1.170 ( -2.165 -3.936 0.696) 4.545 1.203 ( -2.365 -3.775 0.049) 4.455 1.247 ( -1.209 -2.504 1.368) 3.099 1.286 ( 3.014 0.862 -0.920) 3.268 1.297 ( -0.954 -0.507 2.233) 2.481 1.354 ( 2.706 2.351 1.338) 3.826 1.375 ( 1.952 1.272 1.617) 2.836 1.430 ( 3.199 0.129 -0.817) 3.304 1.440 ( -1.425 1.137 2.714) 3.270 1.477 ( 0.412 1.109 1.684) 2.058 1.538 ( 1.171 0.138 -2.372) 2.649 1.579 ( 2.374 3.722 0.696) 4.469 1.582 ( -1.806 4.152 -1.217) 4.688 1.697 ( 0.301 -1.678 -1.549) 2.304 1.742 ( -1.709 2.943 1.717) 3.812 1.846 ( 3.500 -1.427 -0.310) 3.792 1.879 ( 0.142 -0.440 0.977) 1.081 1.938 ( -0.692 -3.671 1.542) 4.042 1.966 ( 1.065 -2.750 -1.099) 3.147 2.605 ( -2.084 -2.031 1.385) 3.223 2.680 ( -0.555 1.119 -1.630) 2.054 2.837 ( -2.913 -1.925 -1.003) 3.633 2.860 ( -3.180 -1.062 1.929) 3.868 2.913 ( -0.896 1.188 1.076) 1.836 2.965 ( 0.135 -0.056 -0.718) 0.733 2.981 ( 0.076 -0.501 0.749) 0.905 3.033 ( -1.519 0.971 -1.069) 2.096 3.467 ( -0.307 -0.790 1.467) 1.694 3.566 ( -0.547 2.363 -1.363) 2.783 3.667 ( -0.887 -1.542 -1.071) 2.077 3.715 ( 1.302 1.584 1.135) 2.344 3.791 ( 0.775 -5.525 2.346) 6.053 3.905 ( -0.180 0.238 -0.720) 0.779 3.927 ( -2.489 -1.169 2.968) 4.046 4.174 ( 2.913 2.317 -3.872) 5.371 4.215 ( 0.813 -0.843 -0.024) 1.171 4.295 ( -1.012 -0.221 -1.618) 1.921 4.413 ( 0.300 -0.218 1.972) 2.007 4.465 ( 1.840 0.423 -2.492) 3.126 4.589 ( -4.303 -2.566 2.528) 5.612 4.803 ( -1.260 4.119 -1.965) 4.734 4.889 ( 3.224 0.137 2.235) 3.925 4.927 ( 3.410 -0.905 -1.575) 3.863 ======================= Grid point 24 (24/40) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 11.616 0.000 0.000) 11.616 0.575 ( 12.469 0.000 0.000) 12.469 0.688 ( -0.575 -0.000 -0.000) 0.575 0.794 ( 1.278 0.000 0.000) 1.278 0.869 ( 13.620 0.000 0.000) 13.620 0.954 ( 2.431 0.000 0.000) 2.431 0.959 ( 4.810 0.000 0.000) 4.810 0.996 ( -0.981 -0.000 -0.000) 0.981 1.085 ( -5.127 -0.000 -0.000) 5.127 1.095 ( 1.507 0.000 0.000) 1.507 1.109 ( -0.516 -0.000 -0.000) 0.516 1.151 ( -0.697 -0.000 -0.000) 0.697 1.216 ( -0.485 -0.000 -0.000) 0.485 1.237 ( -2.130 -0.000 -0.000) 2.130 1.271 ( -0.761 -0.000 -0.000) 0.761 1.333 ( -4.249 -0.000 -0.000) 4.249 1.338 ( -4.250 -0.000 -0.000) 4.250 1.347 ( -1.237 -0.000 -0.000) 1.237 1.407 ( -3.025 -0.000 -0.000) 3.025 1.464 ( -2.387 -0.000 -0.000) 2.387 1.471 ( -4.410 -0.000 -0.000) 4.410 1.491 ( -2.672 -0.000 -0.000) 2.672 1.574 ( -0.393 -0.000 -0.000) 0.393 1.647 ( 4.568 0.000 0.000) 4.568 1.715 ( -0.415 -0.000 -0.000) 0.415 1.750 ( 4.569 0.000 0.000) 4.569 1.761 ( -5.158 -0.000 -0.000) 5.158 1.839 ( -3.859 -0.000 -0.000) 3.859 1.924 ( 3.852 0.000 0.000) 3.852 2.006 ( 0.138 0.000 0.000) 0.138 2.675 ( 2.979 0.000 0.000) 2.979 2.702 ( 4.744 0.000 0.000) 4.744 2.835 ( 1.807 0.000 0.000) 1.807 2.898 ( -2.016 -0.000 -0.000) 2.016 2.943 ( 0.405 0.000 0.000) 0.405 2.982 ( -0.965 -0.000 -0.000) 0.965 2.994 ( -0.737 -0.000 -0.000) 0.737 3.051 ( -0.404 -0.000 -0.000) 0.404 3.547 ( 1.706 0.000 0.000) 1.706 3.562 ( -0.080 -0.000 -0.000) 0.080 3.645 ( 4.263 0.000 0.000) 4.263 3.736 ( -1.611 -0.000 -0.000) 1.611 3.806 ( -3.200 -0.000 -0.000) 3.200 3.843 ( 1.544 0.000 0.000) 1.544 3.976 ( -1.234 -0.000 -0.000) 1.234 4.192 ( -1.513 -0.000 -0.000) 1.513 4.249 ( 0.986 0.000 0.000) 0.986 4.251 ( 1.736 0.000 0.000) 1.736 4.342 ( -1.457 -0.000 -0.000) 1.457 4.479 ( -0.913 -0.000 -0.000) 0.913 4.647 ( -2.584 -0.000 -0.000) 2.584 4.826 ( 1.109 0.000 0.000) 1.109 4.841 ( -5.720 -0.000 -0.000) 5.720 4.879 ( 2.148 0.000 0.000) 2.148 ======================= Grid point 27 (25/40) ======================= q-point: ( 0.59 -0.59 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 1.910 1.011 -0.000) 2.161 0.814 ( -0.654 5.531 -0.000) 5.570 0.859 ( -0.763 3.746 -0.000) 3.823 0.905 ( 0.516 0.787 -0.000) 0.941 0.910 ( -7.441 1.535 -0.000) 7.597 0.963 ( -0.348 0.312 -0.000) 0.467 1.030 ( 0.873 0.800 -0.000) 1.184 1.036 ( 2.521 2.458 -0.000) 3.522 1.063 ( 1.157 -0.135 0.000) 1.165 1.090 ( 0.548 -2.201 0.000) 2.268 1.143 ( -2.283 1.399 -0.000) 2.677 1.145 ( -2.567 0.373 -0.000) 2.594 1.190 ( 2.166 0.197 0.000) 2.174 1.227 ( 1.340 -4.502 0.000) 4.697 1.229 ( -1.533 -4.423 0.000) 4.681 1.246 ( -0.373 -2.582 0.000) 2.609 1.266 ( -0.540 -3.090 0.000) 3.137 1.332 ( 0.649 -4.474 0.000) 4.521 1.335 ( -1.237 -2.158 0.000) 2.487 1.414 ( 6.540 -2.151 0.000) 6.885 1.469 ( 1.961 0.966 -0.000) 2.186 1.529 ( -2.481 0.248 -0.000) 2.493 1.538 ( 1.141 3.375 -0.000) 3.563 1.591 ( -1.273 2.010 -0.000) 2.380 1.683 ( 0.780 -1.649 0.000) 1.825 1.723 ( 1.875 5.387 -0.000) 5.704 1.766 ( 4.359 -3.367 0.000) 5.508 1.863 ( -4.492 6.022 -0.000) 7.512 1.904 ( 0.231 -1.234 0.000) 1.256 2.017 ( -0.079 -0.858 0.000) 0.862 2.763 ( -3.045 1.116 -0.000) 3.243 2.784 ( -2.699 0.616 -0.000) 2.769 2.822 ( 0.347 -1.793 0.000) 1.826 2.916 ( -0.081 -0.955 0.000) 0.959 2.924 ( 1.155 1.384 -0.000) 1.802 2.965 ( 3.671 1.360 -0.000) 3.915 2.970 ( 0.087 -0.005 0.000) 0.087 3.014 ( -0.728 -0.667 0.000) 0.987 3.522 ( -2.139 -0.739 0.000) 2.263 3.602 ( 0.120 0.640 -0.000) 0.651 3.657 ( -0.472 0.725 -0.000) 0.865 3.738 ( 1.038 2.794 -0.000) 2.980 3.803 ( -0.552 -1.883 0.000) 1.962 3.886 ( -0.755 -3.430 0.000) 3.512 3.953 ( -0.579 0.881 -0.000) 1.054 4.126 ( -0.093 0.344 -0.000) 0.356 4.238 ( -1.077 -0.468 0.000) 1.174 4.345 ( 1.715 0.025 0.000) 1.716 4.353 ( 1.271 -0.040 0.000) 1.272 4.392 ( -0.932 0.226 -0.000) 0.959 4.648 ( 2.685 0.685 -0.000) 2.771 4.721 ( 1.890 -0.034 0.000) 1.891 4.783 ( -2.683 -1.001 0.000) 2.864 4.936 ( -0.108 0.252 -0.000) 0.274 ======================= Grid point 28 (26/40) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( -0.000 -0.000 -11.915) 11.915 0.260 ( -0.000 -0.000 -11.610) 11.610 0.477 ( -0.000 -0.000 -21.194) 21.194 0.854 ( -0.000 -0.000 -1.895) 1.895 0.879 ( -0.000 -0.000 -3.161) 3.161 0.918 ( -0.000 -0.000 -1.684) 1.684 0.971 ( 0.000 0.000 4.705) 4.705 0.998 ( -0.000 -0.000 -0.980) 0.980 1.006 ( -0.000 -0.000 -0.632) 0.632 1.118 ( -0.000 -0.000 -1.890) 1.890 1.150 ( 0.000 0.000 4.025) 4.025 1.182 ( 0.000 0.000 3.388) 3.388 1.211 ( 0.000 0.000 4.180) 4.180 1.291 ( -0.000 -0.000 -4.925) 4.925 1.292 ( 0.000 0.000 4.930) 4.930 1.362 ( -0.000 -0.000 -2.438) 2.438 1.409 ( 0.000 0.000 3.663) 3.663 1.418 ( 0.000 0.000 3.832) 3.832 1.487 ( -0.000 -0.000 -1.187) 1.187 1.498 ( 0.000 0.000 1.932) 1.932 1.500 ( -0.000 -0.000 -2.121) 2.121 1.501 ( -0.000 -0.000 -2.529) 2.529 1.568 ( 0.000 0.000 1.355) 1.355 1.690 ( -0.000 -0.000 -2.277) 2.277 1.731 ( 0.000 0.000 1.095) 1.095 1.770 ( 0.000 0.000 0.721) 0.721 1.874 ( 0.000 0.000 4.399) 4.399 1.900 ( -0.000 -0.000 -0.921) 0.921 1.955 ( 0.000 0.000 2.739) 2.739 1.972 ( 0.000 0.000 0.922) 0.922 2.567 ( 0.000 0.000 1.626) 1.626 2.628 ( -0.000 -0.000 -2.519) 2.519 2.784 ( -0.000 -0.000 -0.423) 0.423 2.790 ( 0.000 0.000 0.175) 0.175 2.942 ( -0.000 -0.000 -0.694) 0.694 2.942 ( 0.000 0.000 1.156) 1.156 2.983 ( -0.000 -0.000 -1.440) 1.440 2.998 ( 0.000 0.000 0.642) 0.642 3.496 ( 0.000 0.000 1.094) 1.094 3.573 ( -0.000 -0.000 -1.155) 1.155 3.588 ( -0.000 -0.000 -1.622) 1.622 3.763 ( 0.000 0.000 2.492) 2.492 3.788 ( 0.000 0.000 1.216) 1.216 3.866 ( -0.000 -0.000 -1.885) 1.885 3.900 ( 0.000 0.000 1.685) 1.685 4.134 ( -0.000 -0.000 -5.561) 5.561 4.202 ( 0.000 0.000 0.324) 0.324 4.265 ( -0.000 -0.000 -0.498) 0.498 4.418 ( -0.000 -0.000 -2.955) 2.955 4.465 ( 0.000 0.000 2.379) 2.379 4.537 ( 0.000 0.000 1.232) 1.232 4.790 ( -0.000 -0.000 -1.607) 1.607 4.956 ( -0.000 -0.000 -0.725) 0.725 4.975 ( 0.000 0.000 1.685) 1.685 ======================= Grid point 30 (27/40) ======================= q-point: ( 0.32 -0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -0.621 12.048 -0.000) 12.064 0.528 ( -5.833 10.373 -0.000) 11.901 0.723 ( -1.452 -0.362 0.000) 1.497 0.778 ( -0.548 -3.409 0.000) 3.453 0.840 ( 1.661 3.095 -0.000) 3.513 0.920 ( 2.462 -0.664 0.000) 2.550 0.960 ( -7.181 10.275 -0.000) 12.535 0.999 ( -0.408 0.961 -0.000) 1.044 1.001 ( 2.772 0.270 0.000) 2.785 1.134 ( -0.774 2.076 -0.000) 2.216 1.157 ( -3.442 -0.735 0.000) 3.519 1.211 ( 3.033 -1.366 0.000) 3.326 1.260 ( 1.302 -2.746 0.000) 3.039 1.289 ( 1.369 -2.734 0.000) 3.057 1.303 ( -0.014 2.197 -0.000) 2.197 1.305 ( 0.508 -3.701 0.000) 3.736 1.365 ( 0.002 -2.476 0.000) 2.476 1.369 ( 0.802 -1.867 0.000) 2.032 1.424 ( -0.844 -2.336 0.000) 2.484 1.437 ( 1.667 1.577 -0.000) 2.295 1.471 ( -0.794 -2.119 0.000) 2.263 1.490 ( 2.612 3.569 -0.000) 4.423 1.558 ( -2.377 -3.010 0.000) 3.836 1.604 ( 2.203 -1.813 0.000) 2.854 1.648 ( -1.392 3.843 -0.000) 4.088 1.775 ( -1.125 -1.879 0.000) 2.190 1.817 ( 3.236 1.630 -0.000) 3.623 1.869 ( 1.130 1.341 -0.000) 1.754 1.977 ( -0.447 -1.181 0.000) 1.262 2.021 ( 1.099 -0.567 0.000) 1.237 2.610 ( -1.612 -0.456 0.000) 1.675 2.677 ( 0.510 0.990 -0.000) 1.114 2.833 ( -4.005 1.507 -0.000) 4.279 2.901 ( -3.962 -3.073 0.000) 5.014 2.909 ( 1.168 -1.679 0.000) 2.046 2.969 ( -0.714 -0.019 -0.000) 0.715 2.973 ( 0.308 0.893 -0.000) 0.944 3.030 ( -0.856 0.749 -0.000) 1.137 3.474 ( -0.746 -1.837 0.000) 1.982 3.545 ( -0.699 1.513 -0.000) 1.667 3.670 ( 0.443 1.933 -0.000) 1.983 3.709 ( -0.020 -1.973 0.000) 1.973 3.843 ( 0.641 -1.029 0.000) 1.212 3.919 ( 1.304 1.313 -0.000) 1.851 3.927 ( 0.632 -5.058 0.000) 5.097 4.200 ( 3.852 1.703 -0.000) 4.212 4.209 ( -1.014 -1.030 0.000) 1.445 4.328 ( -0.015 0.606 -0.000) 0.606 4.388 ( 0.690 0.449 -0.000) 0.824 4.490 ( 2.470 0.288 0.000) 2.487 4.606 ( -2.640 -3.231 0.000) 4.172 4.772 ( -4.380 1.751 -0.000) 4.717 4.840 ( 2.117 1.150 -0.000) 2.409 4.958 ( 3.460 -0.212 0.000) 3.466 ======================= Grid point 32 (28/40) ======================= q-point: (-0.19 -0.48 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -7.031 -0.000 -5.581) 8.977 0.706 ( -5.033 -0.000 -3.806) 6.310 0.837 ( -5.240 -0.000 1.020) 5.338 0.858 ( -2.087 -0.000 -2.023) 2.906 0.954 ( -2.694 -0.000 -2.288) 3.534 0.984 ( 0.310 0.000 1.488) 1.520 1.000 ( 2.695 0.000 -3.326) 4.281 1.050 ( -0.153 -0.000 -0.658) 0.675 1.071 ( -3.758 -0.000 0.842) 3.851 1.097 ( -1.338 -0.000 1.663) 2.135 1.122 ( -2.255 -0.000 -2.567) 3.416 1.137 ( 0.436 -0.000 -1.341) 1.410 1.223 ( 1.603 0.000 0.577) 1.703 1.234 ( 1.086 0.000 3.313) 3.486 1.242 ( 2.437 0.000 0.457) 2.479 1.261 ( 2.638 0.000 -0.620) 2.710 1.268 ( 3.880 0.000 0.958) 3.997 1.269 ( 2.547 0.000 2.867) 3.835 1.383 ( 3.519 0.000 0.568) 3.564 1.403 ( 0.276 0.000 0.465) 0.540 1.506 ( 2.394 0.000 -1.650) 2.908 1.538 ( -1.124 -0.000 0.445) 1.209 1.550 ( 0.785 -0.000 -1.800) 1.964 1.656 ( 7.743 0.000 2.566) 8.157 1.685 ( 0.061 -0.000 -0.800) 0.803 1.791 ( -1.827 -0.000 -2.033) 2.734 1.815 ( -1.202 -0.000 1.429) 1.867 1.870 ( 2.369 0.000 -1.828) 2.992 1.908 ( -3.649 -0.000 -0.660) 3.708 1.922 ( -1.242 0.000 2.862) 3.120 2.674 ( -5.240 -0.000 0.820) 5.304 2.727 ( -2.094 -0.000 -1.373) 2.504 2.844 ( 0.704 0.000 0.681) 0.980 2.869 ( -1.660 -0.000 -0.134) 1.665 2.960 ( 0.759 0.000 0.571) 0.950 2.973 ( -0.659 -0.000 -0.741) 0.992 2.978 ( -1.236 -0.000 1.049) 1.621 3.051 ( 1.693 0.000 -0.596) 1.795 3.481 ( -2.036 -0.000 1.745) 2.681 3.601 ( 0.042 -0.000 -1.095) 1.096 3.687 ( 0.965 0.000 0.895) 1.316 3.707 ( -3.571 -0.000 -1.086) 3.733 3.770 ( -2.213 -0.000 2.121) 3.065 3.874 ( 3.308 0.000 -1.853) 3.792 3.983 ( -2.003 0.000 4.127) 4.587 4.111 ( 3.209 0.000 -4.030) 5.152 4.217 ( -1.369 -0.000 0.988) 1.688 4.320 ( -1.584 -0.000 -1.468) 2.159 4.402 ( 0.641 0.000 2.244) 2.334 4.409 ( 3.080 0.000 -1.697) 3.517 4.683 ( -4.743 -0.000 1.360) 4.934 4.782 ( 5.392 0.000 1.674) 5.646 4.796 ( 4.151 0.000 -0.198) 4.155 4.902 ( -1.286 -0.000 -1.932) 2.321 ======================= Grid point 35 (29/40) ======================= q-point: (-0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -0.000 -2.754 -9.817) 10.196 0.551 ( -0.000 -5.585 -6.804) 8.803 0.702 ( 0.000 8.369 1.692) 8.538 0.785 ( 0.000 7.082 3.089) 7.727 0.914 ( -0.000 0.151 -9.519) 9.521 0.922 ( -0.000 -0.879 0.659) 1.099 1.027 ( -0.000 -2.552 -0.567) 2.614 1.050 ( -0.000 -1.407 -2.090) 2.520 1.086 ( -0.000 -0.106 -2.140) 2.143 1.108 ( 0.000 1.910 1.409) 2.374 1.112 ( -0.000 -1.488 -0.468) 1.560 1.148 ( -0.000 -6.399 2.054) 6.721 1.177 ( 0.000 -2.236 4.323) 4.867 1.217 ( -0.000 -3.385 -1.988) 3.926 1.293 ( 0.000 2.399 3.431) 4.186 1.324 ( 0.000 3.616 5.031) 6.196 1.350 ( -0.000 2.592 -3.564) 4.407 1.413 ( 0.000 -0.045 3.441) 3.442 1.436 ( 0.000 1.629 -1.274) 2.068 1.468 ( 0.000 1.941 1.608) 2.521 1.484 ( 0.000 2.114 -0.879) 2.289 1.551 ( 0.000 1.449 -0.679) 1.600 1.554 ( -0.000 -2.225 -1.482) 2.673 1.653 ( 0.000 6.392 1.860) 6.657 1.692 ( 0.000 1.291 1.755) 2.179 1.701 ( -0.000 -0.921 0.014) 0.921 1.848 ( -0.000 -4.554 -2.522) 5.205 1.884 ( 0.000 -0.132 2.105) 2.109 1.962 ( 0.000 -1.127 2.238) 2.505 1.974 ( -0.000 -3.022 -0.940) 3.164 2.591 ( -0.000 -3.801 2.731) 4.681 2.681 ( -0.000 0.263 -2.189) 2.205 2.786 ( 0.000 -0.003 0.363) 0.363 2.798 ( -0.000 -0.268 -0.696) 0.745 2.913 ( 0.000 -0.545 1.118) 1.244 2.974 ( -0.000 -1.366 -0.571) 1.480 2.978 ( 0.000 0.527 0.675) 0.856 3.007 ( -0.000 0.865 -1.180) 1.464 3.467 ( 0.000 -0.202 1.298) 1.314 3.560 ( 0.000 2.510 -1.436) 2.892 3.659 ( -0.000 -1.895 -1.079) 2.181 3.731 ( 0.000 1.941 1.205) 2.285 3.818 ( -0.000 -9.154 4.095) 10.028 3.863 ( 0.000 -0.294 1.801) 1.825 3.915 ( -0.000 -0.456 -1.611) 1.674 4.185 ( -0.000 -0.216 0.105) 0.240 4.265 ( -0.000 1.799 -5.822) 6.093 4.274 ( -0.000 0.364 -0.639) 0.735 4.415 ( 0.000 -0.385 2.013) 2.050 4.479 ( -0.000 0.115 -2.408) 2.411 4.544 ( -0.000 -2.924 1.202) 3.161 4.778 ( 0.000 4.666 -1.425) 4.879 4.926 ( 0.000 0.320 2.552) 2.572 4.973 ( -0.000 -0.160 -1.475) 1.484 ======================= Grid point 36 (30/40) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 10.108 0.000 0.000) 10.108 0.719 ( 3.939 0.000 0.000) 3.939 0.816 ( 9.619 0.000 0.000) 9.619 0.851 ( 3.735 0.000 0.000) 3.735 0.957 ( -2.583 -0.000 -0.000) 2.583 1.010 ( 5.760 0.000 0.000) 5.760 1.023 ( -0.331 -0.000 -0.000) 0.331 1.025 ( 2.432 0.000 0.000) 2.432 1.054 ( -1.808 -0.000 -0.000) 1.808 1.074 ( -3.202 -0.000 -0.000) 3.202 1.115 ( -0.769 -0.000 -0.000) 0.769 1.153 ( -3.322 -0.000 -0.000) 3.322 1.154 ( 0.430 0.000 0.000) 0.430 1.210 ( -1.090 -0.000 -0.000) 1.090 1.247 ( -0.960 -0.000 -0.000) 0.960 1.290 ( -0.098 -0.000 -0.000) 0.098 1.297 ( -3.459 -0.000 -0.000) 3.459 1.327 ( -4.893 -0.000 -0.000) 4.893 1.358 ( -2.729 -0.000 -0.000) 2.729 1.410 ( 7.612 0.000 0.000) 7.612 1.412 ( 1.901 0.000 0.000) 1.901 1.415 ( -4.112 -0.000 -0.000) 4.112 1.585 ( 0.838 0.000 0.000) 0.838 1.628 ( -5.535 -0.000 -0.000) 5.535 1.689 ( -1.827 -0.000 -0.000) 1.827 1.746 ( 3.086 0.000 0.000) 3.086 1.757 ( -3.691 -0.000 -0.000) 3.691 1.837 ( 3.204 0.000 0.000) 3.204 1.982 ( 1.136 0.000 0.000) 1.136 2.001 ( -0.634 -0.000 -0.000) 0.634 2.741 ( 3.056 0.000 0.000) 3.056 2.820 ( 5.980 0.000 0.000) 5.980 2.849 ( -2.525 -0.000 -0.000) 2.525 2.853 ( -0.867 -0.000 -0.000) 0.867 2.953 ( -2.111 -0.000 -0.000) 2.111 2.954 ( 0.666 0.000 0.000) 0.666 2.961 ( -0.841 -0.000 -0.000) 0.841 3.032 ( -1.258 -0.000 -0.000) 1.258 3.552 ( -0.999 -0.000 -0.000) 0.999 3.586 ( 1.620 0.000 0.000) 1.620 3.725 ( -3.740 -0.000 -0.000) 3.740 3.730 ( 1.450 0.000 0.000) 1.450 3.741 ( 3.781 0.000 0.000) 3.781 3.861 ( -0.324 -0.000 -0.000) 0.324 3.968 ( 0.008 0.000 0.000) 0.008 4.156 ( -1.667 -0.000 -0.000) 1.667 4.257 ( -0.609 -0.000 -0.000) 0.609 4.291 ( 2.073 0.000 0.000) 2.073 4.325 ( 0.487 0.000 0.000) 0.487 4.448 ( -2.124 -0.000 -0.000) 2.124 4.615 ( -0.055 -0.000 -0.000) 0.055 4.737 ( -3.289 -0.000 -0.000) 3.289 4.827 ( -1.152 -0.000 -0.000) 1.152 4.920 ( 1.525 0.000 0.000) 1.525 ======================= Grid point 39 (31/40) ======================= q-point: ( 0.52 -0.52 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -5.967 0.445 -0.000) 5.983 0.744 ( -1.425 -1.090 0.000) 1.795 0.794 ( -3.998 -1.299 0.000) 4.204 0.821 ( 1.839 7.875 -0.000) 8.087 0.839 ( -5.629 6.694 -0.000) 8.747 0.925 ( -0.896 4.801 -0.000) 4.884 1.012 ( -1.341 2.764 -0.000) 3.072 1.032 ( -2.724 2.761 -0.000) 3.878 1.082 ( 0.471 -0.797 0.000) 0.926 1.127 ( 1.284 0.215 -0.000) 1.302 1.135 ( 2.761 -4.448 0.000) 5.235 1.174 ( 2.369 -1.156 0.000) 2.636 1.203 ( -0.678 -4.146 0.000) 4.201 1.233 ( 1.185 -0.062 0.000) 1.187 1.259 ( 0.600 -3.415 0.000) 3.468 1.272 ( 0.447 -3.310 0.000) 3.340 1.281 ( 2.541 -2.322 0.000) 3.442 1.334 ( 4.843 -1.550 0.000) 5.085 1.376 ( 1.491 -0.768 0.000) 1.677 1.465 ( -2.008 -1.222 0.000) 2.351 1.494 ( -4.275 0.250 -0.000) 4.282 1.506 ( 0.704 1.077 -0.000) 1.287 1.573 ( 0.173 3.357 -0.000) 3.362 1.628 ( 10.582 -0.827 0.000) 10.615 1.669 ( -2.213 2.655 -0.000) 3.456 1.742 ( 0.042 3.610 -0.000) 3.611 1.748 ( -3.181 2.393 -0.000) 3.981 1.894 ( -1.048 -0.785 0.000) 1.309 1.910 ( 4.906 -2.160 0.000) 5.360 1.992 ( -2.115 -3.137 0.000) 3.783 2.668 ( -4.525 -0.215 -0.000) 4.531 2.727 ( -2.246 1.261 -0.000) 2.576 2.847 ( 1.061 -1.470 0.000) 1.813 2.897 ( -1.436 -1.960 0.000) 2.429 2.938 ( -0.742 1.711 -0.000) 1.865 2.965 ( -0.173 -0.356 0.000) 0.396 2.987 ( -0.791 -0.372 0.000) 0.874 3.045 ( 1.862 1.246 -0.000) 2.240 3.472 ( -2.035 -1.220 0.000) 2.372 3.595 ( -0.591 1.575 -0.000) 1.682 3.669 ( 1.392 0.378 -0.000) 1.442 3.718 ( -2.362 0.465 -0.000) 2.408 3.776 ( -1.464 -2.836 0.000) 3.192 3.902 ( 1.896 -0.470 0.000) 1.954 3.929 ( -1.761 0.577 -0.000) 1.853 4.152 ( 2.892 0.750 -0.000) 2.988 4.214 ( -1.171 -0.825 0.000) 1.433 4.340 ( -1.169 -0.065 -0.000) 1.171 4.376 ( 0.784 -0.059 0.000) 0.786 4.430 ( 3.268 -0.180 0.000) 3.273 4.656 ( -3.938 0.363 -0.000) 3.955 4.774 ( 3.518 -1.158 0.000) 3.703 4.797 ( 4.398 0.516 0.000) 4.429 4.921 ( -1.017 0.423 -0.000) 1.101 ======================= Grid point 42 (32/40) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 11.223 -0.000) 11.223 0.545 ( 0.000 11.209 -0.000) 11.209 0.711 ( -0.000 -0.455 0.000) 0.455 0.768 ( -0.000 -7.149 0.000) 7.149 0.796 ( 0.000 22.372 -0.000) 22.372 0.878 ( 0.000 3.671 -0.000) 3.671 0.957 ( -0.000 -2.709 0.000) 2.709 1.041 ( 0.000 4.524 -0.000) 4.524 1.057 ( -0.000 -3.748 0.000) 3.748 1.100 ( -0.000 -0.210 0.000) 0.210 1.102 ( -0.000 -2.358 0.000) 2.358 1.264 ( 0.000 2.566 -0.000) 2.566 1.271 ( -0.000 -3.673 0.000) 3.673 1.296 ( -0.000 -1.642 0.000) 1.642 1.311 ( -0.000 -2.187 0.000) 2.187 1.319 ( -0.000 -5.021 0.000) 5.021 1.373 ( -0.000 -0.078 0.000) 0.078 1.382 ( -0.000 -3.239 0.000) 3.239 1.395 ( -0.000 -1.550 0.000) 1.550 1.414 ( 0.000 0.528 -0.000) 0.528 1.466 ( -0.000 -0.979 0.000) 0.979 1.543 ( -0.000 -0.912 0.000) 0.912 1.557 ( 0.000 2.524 -0.000) 2.524 1.595 ( 0.000 4.902 -0.000) 4.902 1.647 ( -0.000 -3.666 0.000) 3.666 1.748 ( -0.000 -0.633 0.000) 0.633 1.834 ( 0.000 3.417 -0.000) 3.417 1.905 ( 0.000 1.105 -0.000) 1.105 1.966 ( -0.000 -2.398 0.000) 2.398 2.034 ( -0.000 -1.153 0.000) 1.153 2.598 ( -0.000 -0.422 0.000) 0.422 2.716 ( -0.000 -1.507 0.000) 1.507 2.776 ( 0.000 0.395 -0.000) 0.395 2.812 ( 0.000 0.083 -0.000) 0.083 2.927 ( -0.000 -1.858 0.000) 1.858 2.955 ( 0.000 0.824 -0.000) 0.824 2.995 ( 0.000 1.575 -0.000) 1.575 3.002 ( -0.000 -0.636 0.000) 0.636 3.467 ( -0.000 -1.604 0.000) 1.604 3.538 ( 0.000 1.558 -0.000) 1.558 3.676 ( 0.000 2.537 -0.000) 2.537 3.710 ( -0.000 -2.627 0.000) 2.627 3.845 ( -0.000 -0.084 0.000) 0.084 3.935 ( 0.000 0.188 -0.000) 0.188 3.942 ( -0.000 -7.801 0.000) 7.801 4.196 ( -0.000 -1.031 0.000) 1.031 4.266 ( 0.000 1.586 -0.000) 1.586 4.324 ( 0.000 0.130 -0.000) 0.130 4.396 ( 0.000 0.246 -0.000) 0.246 4.538 ( -0.000 -0.807 0.000) 0.807 4.573 ( -0.000 -4.417 0.000) 4.417 4.688 ( 0.000 5.816 -0.000) 5.816 4.865 ( 0.000 1.862 -0.000) 1.862 5.000 ( -0.000 -0.257 0.000) 0.257 ======================= Grid point 44 (33/40) ======================= q-point: (-0.26 -0.40 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -2.562 -0.000 -8.450) 8.830 0.578 ( -5.646 -0.000 -8.888) 10.530 0.777 ( 1.006 0.000 1.145) 1.524 0.850 ( 0.168 0.000 1.504) 1.513 0.900 ( -1.950 -0.000 -3.288) 3.823 0.969 ( -4.205 -0.000 -2.914) 5.116 1.000 ( 1.207 0.000 0.198) 1.223 1.047 ( 0.504 -0.000 -3.001) 3.043 1.059 ( -0.515 -0.000 -4.463) 4.493 1.086 ( -0.314 0.000 0.989) 1.037 1.089 ( 1.315 0.000 -0.033) 1.316 1.134 ( -0.543 0.000 2.845) 2.896 1.171 ( -4.651 -0.000 1.723) 4.960 1.210 ( -1.823 0.000 2.633) 3.202 1.300 ( 2.596 0.000 0.279) 2.611 1.307 ( 2.819 0.000 2.248) 3.606 1.366 ( 4.669 0.000 -0.453) 4.691 1.373 ( 2.488 0.000 -0.134) 2.491 1.451 ( 1.327 0.000 0.403) 1.387 1.454 ( 4.047 0.000 1.054) 4.182 1.491 ( -0.763 0.000 1.892) 2.040 1.537 ( -0.405 -0.000 -1.603) 1.653 1.614 ( 5.652 0.000 1.397) 5.822 1.658 ( -6.415 -0.000 -1.958) 6.707 1.691 ( 0.579 0.000 -0.434) 0.724 1.779 ( -2.123 -0.000 2.010) 2.924 1.827 ( -3.521 -0.000 -0.767) 3.604 1.857 ( 6.787 0.000 1.801) 7.022 1.890 ( 0.009 0.000 2.137) 2.137 1.930 ( 0.740 0.000 -0.803) 1.092 2.575 ( -3.813 -0.000 1.255) 4.014 2.695 ( -0.935 -0.000 -1.929) 2.144 2.817 ( -2.101 -0.000 -0.776) 2.239 2.846 ( -2.174 -0.000 1.761) 2.798 2.930 ( -2.134 -0.000 1.385) 2.544 2.961 ( -0.353 -0.000 -0.647) 0.737 2.976 ( 0.548 0.000 0.677) 0.871 3.044 ( -1.818 -0.000 -0.882) 2.021 3.460 ( 0.204 0.000 1.307) 1.323 3.601 ( -0.030 -0.000 -1.119) 1.119 3.643 ( -1.551 -0.000 -1.549) 2.192 3.723 ( -1.835 0.000 2.489) 3.092 3.734 ( 2.077 0.000 1.286) 2.443 3.909 ( 0.412 -0.000 -1.859) 1.904 3.916 ( -3.914 -0.000 3.465) 5.227 4.188 ( -0.365 -0.000 -0.058) 0.370 4.219 ( 4.852 0.000 -4.603) 6.688 4.289 ( -1.135 -0.000 -0.787) 1.381 4.410 ( 0.129 0.000 2.264) 2.268 4.470 ( 2.055 -0.000 -2.742) 3.427 4.563 ( -5.035 -0.000 2.229) 5.507 4.852 ( -1.383 -0.000 -1.461) 2.012 4.892 ( 2.756 0.000 1.759) 3.270 4.910 ( 5.165 0.000 -1.225) 5.308 ======================= Grid point 48 (34/40) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.605 0.000 0.000) 0.605 0.864 ( -7.091 -0.000 -0.000) 7.091 0.875 ( -4.036 -0.000 -0.000) 4.036 0.924 ( 6.588 0.000 0.000) 6.588 0.946 ( 3.419 0.000 0.000) 3.419 0.990 ( -2.906 -0.000 -0.000) 2.906 1.013 ( 4.487 0.000 0.000) 4.487 1.057 ( -3.601 -0.000 -0.000) 3.601 1.072 ( 4.562 0.000 0.000) 4.562 1.105 ( -0.360 -0.000 -0.000) 0.360 1.134 ( 4.180 0.000 0.000) 4.180 1.144 ( -1.825 -0.000 -0.000) 1.825 1.160 ( 0.680 0.000 0.000) 0.680 1.172 ( 1.417 0.000 0.000) 1.417 1.203 ( -4.887 -0.000 -0.000) 4.887 1.219 ( -0.007 -0.000 -0.000) 0.007 1.234 ( -2.735 -0.000 -0.000) 2.735 1.302 ( 0.498 0.000 0.000) 0.498 1.302 ( -3.006 -0.000 -0.000) 3.006 1.388 ( 7.939 0.000 0.000) 7.939 1.458 ( 0.466 0.000 0.000) 0.466 1.531 ( -2.889 -0.000 -0.000) 2.889 1.585 ( -0.808 -0.000 -0.000) 0.808 1.603 ( -0.122 -0.000 -0.000) 0.122 1.698 ( 8.167 0.000 0.000) 8.167 1.702 ( -1.056 -0.000 -0.000) 1.056 1.792 ( 1.021 0.000 0.000) 1.021 1.880 ( 0.788 0.000 0.000) 0.788 1.961 ( -3.158 -0.000 -0.000) 3.158 1.976 ( -1.881 -0.000 -0.000) 1.881 2.780 ( -5.138 -0.000 -0.000) 5.138 2.793 ( -2.621 -0.000 -0.000) 2.621 2.799 ( 2.249 0.000 0.000) 2.249 2.903 ( 0.019 0.000 0.000) 0.019 2.939 ( 0.406 0.000 0.000) 0.406 2.969 ( 0.606 0.000 0.000) 0.606 2.983 ( 4.097 0.000 0.000) 4.097 3.004 ( -1.229 -0.000 -0.000) 1.229 3.515 ( -2.505 -0.000 -0.000) 2.505 3.609 ( 0.575 0.000 0.000) 0.575 3.668 ( -1.231 -0.000 -0.000) 1.231 3.779 ( -0.319 -0.000 -0.000) 0.319 3.800 ( 4.659 0.000 0.000) 4.659 3.816 ( -3.800 -0.000 -0.000) 3.800 3.964 ( -0.574 -0.000 -0.000) 0.574 4.131 ( -0.409 -0.000 -0.000) 0.409 4.233 ( -1.327 -0.000 -0.000) 1.327 4.343 ( 2.651 0.000 0.000) 2.651 4.352 ( 1.408 0.000 0.000) 1.408 4.397 ( -2.083 -0.000 -0.000) 2.083 4.656 ( 3.867 0.000 0.000) 3.867 4.721 ( 1.856 0.000 0.000) 1.856 4.772 ( -4.020 -0.000 -0.000) 4.020 4.939 ( 0.172 0.000 0.000) 0.172 ======================= Grid point 51 (35/40) ======================= q-point: ( 0.45 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -3.760 -0.339 -0.000) 3.775 0.689 ( 1.376 5.469 -0.000) 5.639 0.724 ( -3.140 1.977 -0.000) 3.710 0.740 ( -3.545 2.440 -0.000) 4.303 0.904 ( -0.467 -0.808 0.000) 0.933 0.911 ( 5.564 4.440 -0.000) 7.118 0.987 ( -1.258 1.993 -0.000) 2.357 1.032 ( 2.469 2.415 -0.000) 3.454 1.082 ( -0.616 -1.715 0.000) 1.822 1.129 ( -0.326 -5.839 0.000) 5.848 1.144 ( -2.118 -0.929 0.000) 2.313 1.204 ( 1.262 -4.597 0.000) 4.767 1.216 ( 1.026 0.130 -0.000) 1.035 1.242 ( 0.304 -3.259 0.000) 3.273 1.250 ( -1.061 5.133 -0.000) 5.242 1.307 ( -4.460 -3.742 0.000) 5.822 1.347 ( 2.115 3.052 -0.000) 3.713 1.363 ( 3.996 0.980 -0.000) 4.114 1.401 ( -1.749 1.378 -0.000) 2.227 1.437 ( 0.642 0.494 -0.000) 0.810 1.454 ( 2.597 -0.932 0.000) 2.760 1.549 ( 3.229 2.576 -0.000) 4.130 1.576 ( 0.136 0.414 -0.000) 0.436 1.602 ( -3.047 4.251 -0.000) 5.231 1.715 ( -2.023 2.946 -0.000) 3.574 1.720 ( -0.714 -2.938 0.000) 3.024 1.832 ( 6.390 0.364 0.000) 6.401 1.873 ( 0.122 -0.953 0.000) 0.961 1.921 ( -2.827 -4.856 0.000) 5.619 1.982 ( 0.886 -2.879 0.000) 3.012 2.588 ( -2.666 -1.948 0.000) 3.302 2.700 ( -0.177 1.379 -0.000) 1.390 2.838 ( -3.028 -0.924 0.000) 3.165 2.850 ( -2.814 -2.153 0.000) 3.543 2.900 ( -0.767 0.940 -0.000) 1.213 2.969 ( 0.090 -0.090 0.000) 0.128 2.977 ( -0.034 -0.495 0.000) 0.497 3.046 ( -1.391 0.854 -0.000) 1.632 3.450 ( -0.135 -0.673 0.000) 0.686 3.582 ( -0.470 2.269 -0.000) 2.317 3.680 ( -0.919 -1.251 0.000) 1.552 3.701 ( 1.192 1.193 -0.000) 1.686 3.763 ( 0.481 -5.781 0.000) 5.801 3.880 ( -2.619 -0.278 -0.000) 2.633 3.931 ( 0.583 0.145 -0.000) 0.601 4.190 ( -0.950 -0.848 0.000) 1.273 4.244 ( 4.446 2.589 -0.000) 5.145 4.322 ( 0.005 -1.072 0.000) 1.072 4.388 ( 0.352 -0.416 0.000) 0.545 4.499 ( 2.829 0.604 -0.000) 2.893 4.554 ( -4.383 -2.016 0.000) 4.824 4.830 ( -1.925 3.609 -0.000) 4.091 4.856 ( 3.142 0.501 -0.000) 3.182 4.945 ( 3.366 -1.143 0.000) 3.554 ======================= Grid point 56 (36/40) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -0.000 -0.000 -9.038) 9.038 0.510 ( -0.000 -0.000 -10.997) 10.997 0.850 ( 0.000 0.000 2.536) 2.536 0.851 ( 0.000 0.000 1.795) 1.795 0.856 ( -0.000 -0.000 -2.705) 2.705 0.920 ( -0.000 -0.000 -10.692) 10.692 1.020 ( -0.000 -0.000 -0.271) 0.271 1.029 ( 0.000 0.000 0.674) 0.674 1.046 ( -0.000 -0.000 -6.207) 6.207 1.064 ( 0.000 0.000 3.042) 3.042 1.111 ( 0.000 0.000 3.948) 3.948 1.129 ( 0.000 0.000 1.144) 1.144 1.149 ( 0.000 0.000 5.830) 5.830 1.170 ( -0.000 -0.000 -2.580) 2.580 1.334 ( 0.000 0.000 2.843) 2.843 1.345 ( 0.000 0.000 2.620) 2.620 1.395 ( -0.000 -0.000 -4.259) 4.259 1.421 ( -0.000 -0.000 -2.136) 2.136 1.445 ( 0.000 0.000 2.460) 2.460 1.515 ( -0.000 -0.000 -1.278) 1.278 1.520 ( 0.000 0.000 1.111) 1.111 1.525 ( 0.000 0.000 2.175) 2.175 1.551 ( -0.000 -0.000 -1.954) 1.954 1.706 ( 0.000 0.000 1.020) 1.020 1.706 ( 0.000 0.000 0.973) 0.973 1.747 ( 0.000 0.000 6.345) 6.345 1.776 ( -0.000 -0.000 -1.374) 1.374 1.878 ( 0.000 0.000 2.869) 2.869 1.934 ( -0.000 -0.000 -1.038) 1.038 1.949 ( 0.000 0.000 0.997) 0.997 2.529 ( 0.000 0.000 1.603) 1.603 2.685 ( -0.000 -0.000 -2.278) 2.278 2.786 ( 0.000 0.000 0.130) 0.130 2.795 ( -0.000 -0.000 -0.516) 0.516 2.913 ( 0.000 0.000 1.275) 1.275 2.957 ( -0.000 -0.000 -0.604) 0.604 2.982 ( 0.000 0.000 0.690) 0.690 3.016 ( -0.000 -0.000 -1.325) 1.325 3.471 ( 0.000 0.000 1.062) 1.062 3.600 ( -0.000 -0.000 -1.151) 1.151 3.628 ( -0.000 -0.000 -1.698) 1.698 3.702 ( 0.000 0.000 2.621) 2.621 3.759 ( 0.000 0.000 1.195) 1.195 3.860 ( 0.000 0.000 1.718) 1.718 3.911 ( -0.000 -0.000 -1.867) 1.867 4.179 ( 0.000 0.000 0.576) 0.576 4.276 ( -0.000 -0.000 -0.459) 0.459 4.286 ( -0.000 -0.000 -6.253) 6.253 4.410 ( 0.000 0.000 2.267) 2.267 4.476 ( -0.000 -0.000 -1.090) 1.090 4.519 ( -0.000 -0.000 -0.590) 0.590 4.826 ( -0.000 -0.000 -1.424) 1.424 4.929 ( 0.000 0.000 2.231) 2.231 4.973 ( -0.000 -0.000 -0.705) 0.705 ======================= Grid point 60 (37/40) ======================= q-point: (-0.36 -0.64 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -4.212 -0.000 -0.000) 4.212 0.744 ( -1.357 -0.000 -0.000) 1.357 0.764 ( -5.707 -0.000 -0.000) 5.707 0.912 ( -4.621 -0.000 -0.000) 4.621 0.954 ( 0.007 0.000 0.000) 0.007 0.987 ( -2.114 -0.000 -0.000) 2.114 1.044 ( -1.751 -0.000 -0.000) 1.751 1.046 ( 1.199 0.000 0.000) 1.199 1.064 ( -0.742 -0.000 -0.000) 0.742 1.084 ( -0.889 -0.000 -0.000) 0.889 1.118 ( -3.870 -0.000 -0.000) 3.870 1.163 ( 2.368 0.000 0.000) 2.368 1.196 ( 3.075 0.000 0.000) 3.075 1.211 ( 2.848 0.000 0.000) 2.848 1.217 ( -3.604 -0.000 -0.000) 3.604 1.233 ( 7.047 0.000 0.000) 7.047 1.261 ( 4.230 0.000 0.000) 4.230 1.301 ( 3.109 0.000 0.000) 3.109 1.378 ( 4.679 0.000 0.000) 4.679 1.412 ( -3.151 -0.000 -0.000) 3.151 1.515 ( 1.374 0.000 0.000) 1.374 1.537 ( -3.944 -0.000 -0.000) 3.944 1.576 ( -0.223 -0.000 -0.000) 0.223 1.616 ( 11.511 0.000 0.000) 11.511 1.697 ( 0.153 0.000 0.000) 0.153 1.790 ( -1.085 -0.000 -0.000) 1.085 1.829 ( -3.534 -0.000 -0.000) 3.534 1.876 ( -0.894 -0.000 -0.000) 0.894 1.892 ( 2.522 0.000 0.000) 2.522 1.918 ( -3.532 -0.000 -0.000) 3.532 2.664 ( -5.371 -0.000 -0.000) 5.371 2.743 ( -1.851 -0.000 -0.000) 1.851 2.833 ( 0.928 0.000 0.000) 0.928 2.873 ( -2.083 -0.000 -0.000) 2.083 2.953 ( 0.733 0.000 0.000) 0.733 2.964 ( -1.486 -0.000 -0.000) 1.486 2.982 ( -0.797 -0.000 -0.000) 0.797 3.059 ( 1.832 0.000 0.000) 1.832 3.460 ( -2.006 -0.000 -0.000) 2.006 3.614 ( 0.029 0.000 0.000) 0.029 3.674 ( 1.520 0.000 0.000) 1.520 3.722 ( -4.174 -0.000 -0.000) 4.174 3.744 ( -2.464 -0.000 -0.000) 2.464 3.896 ( 3.368 0.000 0.000) 3.368 3.937 ( -2.033 -0.000 -0.000) 2.033 4.161 ( 3.852 0.000 0.000) 3.852 4.205 ( -1.270 -0.000 -0.000) 1.270 4.337 ( -2.030 -0.000 -0.000) 2.030 4.374 ( 0.629 0.000 0.000) 0.629 4.430 ( 3.773 0.000 0.000) 3.773 4.661 ( -6.092 -0.000 -0.000) 6.092 4.762 ( 5.361 0.000 0.000) 5.361 4.804 ( 5.446 0.000 0.000) 5.446 4.925 ( -1.499 -0.000 -0.000) 1.499 ======================= Grid point 64 (38/40) ======================= q-point: ( 0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 1.025 -0.000) 1.025 0.687 ( -0.000 -1.774 0.000) 1.774 0.695 ( 0.000 4.270 -0.000) 4.270 0.731 ( 0.000 8.327 -0.000) 8.327 0.901 ( -0.000 -3.369 0.000) 3.369 0.964 ( 0.000 4.205 -0.000) 4.205 0.999 ( -0.000 -1.558 0.000) 1.558 1.077 ( -0.000 -2.596 0.000) 2.596 1.088 ( 0.000 1.039 -0.000) 1.039 1.094 ( 0.000 1.067 -0.000) 1.067 1.128 ( -0.000 -9.853 0.000) 9.853 1.191 ( 0.000 15.988 -0.000) 15.988 1.217 ( -0.000 -5.021 0.000) 5.021 1.221 ( -0.000 -6.083 0.000) 6.083 1.247 ( -0.000 -3.259 0.000) 3.259 1.252 ( 0.000 1.917 -0.000) 1.917 1.374 ( 0.000 0.484 -0.000) 0.484 1.403 ( 0.000 2.548 -0.000) 2.548 1.409 ( 0.000 3.180 -0.000) 3.180 1.447 ( 0.000 1.922 -0.000) 1.922 1.495 ( -0.000 -0.466 0.000) 0.466 1.556 ( 0.000 3.097 -0.000) 3.097 1.578 ( -0.000 -3.345 0.000) 3.345 1.614 ( 0.000 3.297 -0.000) 3.297 1.666 ( 0.000 2.404 -0.000) 2.404 1.708 ( -0.000 -2.319 0.000) 2.319 1.855 ( -0.000 -0.656 0.000) 0.656 1.884 ( -0.000 -5.954 0.000) 5.954 1.927 ( 0.000 0.995 -0.000) 0.995 1.988 ( -0.000 -3.131 0.000) 3.131 2.561 ( -0.000 -3.517 0.000) 3.517 2.707 ( 0.000 0.285 -0.000) 0.285 2.782 ( 0.000 0.226 -0.000) 0.226 2.807 ( -0.000 -0.437 0.000) 0.437 2.900 ( -0.000 -0.643 0.000) 0.643 2.969 ( 0.000 0.522 -0.000) 0.522 2.980 ( -0.000 -1.366 0.000) 1.366 3.022 ( 0.000 1.015 -0.000) 1.015 3.452 ( 0.000 0.018 -0.000) 0.018 3.578 ( 0.000 2.453 -0.000) 2.453 3.672 ( -0.000 -1.531 0.000) 1.531 3.715 ( 0.000 0.755 -0.000) 0.755 3.777 ( -0.000 -7.494 0.000) 7.494 3.841 ( -0.000 -0.220 0.000) 0.220 3.935 ( -0.000 -0.134 0.000) 0.134 4.179 ( -0.000 -0.704 0.000) 0.704 4.282 ( 0.000 0.168 -0.000) 0.168 4.344 ( 0.000 1.634 -0.000) 1.634 4.392 ( -0.000 -0.619 0.000) 0.619 4.502 ( -0.000 -2.703 0.000) 2.703 4.535 ( 0.000 0.339 -0.000) 0.339 4.794 ( 0.000 4.609 -0.000) 4.609 4.891 ( 0.000 0.848 -0.000) 0.848 4.989 ( -0.000 -0.677 0.000) 0.677 ======================= Grid point 73 (39/40) ======================= q-point: (-0.43 -0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -4.209 -0.000 -0.000) 4.209 0.699 ( -2.556 -0.000 -0.000) 2.556 0.728 ( 4.519 0.000 0.000) 4.519 0.835 ( -2.057 -0.000 -0.000) 2.057 0.882 ( -4.972 -0.000 -0.000) 4.972 0.981 ( 1.360 0.000 0.000) 1.360 1.025 ( -0.754 -0.000 -0.000) 0.754 1.037 ( -1.476 -0.000 -0.000) 1.476 1.051 ( -1.421 -0.000 -0.000) 1.421 1.075 ( 1.554 0.000 0.000) 1.554 1.120 ( 2.156 0.000 0.000) 2.156 1.148 ( -1.963 -0.000 -0.000) 1.963 1.206 ( 0.490 0.000 0.000) 0.490 1.211 ( -4.388 -0.000 -0.000) 4.388 1.276 ( 2.829 0.000 0.000) 2.829 1.282 ( 0.531 0.000 0.000) 0.531 1.369 ( 5.227 0.000 0.000) 5.227 1.379 ( 5.808 0.000 0.000) 5.808 1.434 ( 2.896 0.000 0.000) 2.896 1.448 ( -0.166 -0.000 -0.000) 0.166 1.466 ( -0.446 -0.000 -0.000) 0.446 1.558 ( -1.546 -0.000 -0.000) 1.546 1.578 ( 4.092 0.000 0.000) 4.092 1.684 ( -7.247 -0.000 -0.000) 7.247 1.701 ( 0.131 0.000 0.000) 0.131 1.748 ( -2.763 -0.000 -0.000) 2.763 1.835 ( 6.910 0.000 0.000) 6.910 1.836 ( -3.471 -0.000 -0.000) 3.471 1.856 ( 0.525 0.000 0.000) 0.525 1.946 ( 0.818 0.000 0.000) 0.818 2.560 ( -4.105 -0.000 -0.000) 4.105 2.717 ( -0.613 -0.000 -0.000) 0.613 2.826 ( -2.016 -0.000 -0.000) 2.016 2.827 ( -2.050 -0.000 -0.000) 2.050 2.914 ( -2.057 -0.000 -0.000) 2.057 2.967 ( 0.557 0.000 0.000) 0.557 2.969 ( -0.434 -0.000 -0.000) 0.434 3.055 ( -1.539 -0.000 -0.000) 1.539 3.445 ( 0.527 0.000 0.000) 0.527 3.614 ( -0.009 -0.000 -0.000) 0.009 3.661 ( -1.450 -0.000 -0.000) 1.450 3.692 ( -1.978 -0.000 -0.000) 1.978 3.718 ( 2.149 0.000 0.000) 2.149 3.879 ( -2.997 -0.000 -0.000) 2.997 3.931 ( 0.413 0.000 0.000) 0.413 4.181 ( -0.853 -0.000 -0.000) 0.853 4.283 ( 6.283 0.000 0.000) 6.283 4.298 ( -1.426 -0.000 -0.000) 1.426 4.382 ( 0.170 0.000 0.000) 0.170 4.506 ( 2.944 0.000 0.000) 2.944 4.534 ( -5.026 -0.000 -0.000) 5.026 4.861 ( 3.480 0.000 0.000) 3.480 4.878 ( -2.575 -0.000 -0.000) 2.575 4.924 ( 4.881 0.000 0.000) 4.881 ======================= Grid point 86 (40/40) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -0.000 -0.000 0.000) 0.000 0.666 ( -0.000 -0.000 0.000) 0.000 0.816 ( 0.000 -0.000 0.000) 0.000 0.824 ( -0.000 -0.000 0.000) 0.000 0.833 ( 0.000 -0.000 0.000) 0.000 0.983 ( 0.000 -0.000 0.000) 0.000 0.983 ( -0.000 -0.000 0.000) 0.000 1.019 ( 0.000 -0.000 0.000) 0.000 1.057 ( 0.000 0.000 -0.000) 0.000 1.100 ( -0.000 -0.000 0.000) 0.000 1.124 ( -0.000 -0.000 0.000) 0.000 1.144 ( -0.000 -0.000 0.000) 0.000 1.145 ( -0.000 -0.000 0.000) 0.000 1.205 ( 0.000 -0.000 0.000) 0.000 1.299 ( 0.000 -0.000 0.000) 0.000 1.312 ( -0.000 -0.000 0.000) 0.000 1.414 ( -0.000 -0.000 0.000) 0.000 1.445 ( -0.000 -0.000 0.000) 0.000 1.449 ( 0.000 -0.000 0.000) 0.000 1.469 ( -0.000 0.000 -0.000) 0.000 1.496 ( -0.000 -0.000 0.000) 0.000 1.532 ( 0.000 -0.000 0.000) 0.000 1.575 ( -0.000 -0.000 0.000) 0.000 1.656 ( -0.000 -0.000 0.000) 0.000 1.688 ( -0.000 -0.000 0.000) 0.000 1.702 ( 0.000 -0.000 0.000) 0.000 1.795 ( -0.000 -0.000 0.000) 0.000 1.841 ( -0.000 -0.000 0.000) 0.000 1.937 ( -0.000 -0.000 0.000) 0.000 1.948 ( -0.000 -0.000 0.000) 0.000 2.510 ( -0.000 -0.000 0.000) 0.000 2.712 ( -0.000 -0.000 0.000) 0.000 2.785 ( 0.000 -0.000 0.000) 0.000 2.802 ( 0.000 -0.000 0.000) 0.000 2.897 ( -0.000 -0.000 0.000) 0.000 2.964 ( -0.000 -0.000 0.000) 0.000 2.974 ( -0.000 -0.000 0.000) 0.000 3.031 ( -0.000 -0.000 0.000) 0.000 3.458 ( -0.000 -0.000 0.000) 0.000 3.614 ( -0.000 -0.000 0.000) 0.000 3.649 ( -0.000 -0.000 0.000) 0.000 3.670 ( -0.000 -0.000 0.000) 0.000 3.745 ( -0.000 -0.000 0.000) 0.000 3.839 ( 0.000 -0.000 0.000) 0.000 3.933 ( 0.000 -0.000 0.000) 0.000 4.172 ( -0.000 -0.000 0.000) 0.000 4.282 ( -0.000 -0.000 0.000) 0.000 4.364 ( -0.000 -0.000 0.000) 0.000 4.383 ( 0.000 -0.000 0.000) 0.000 4.475 ( 0.000 -0.000 0.000) 0.000 4.540 ( 0.000 -0.000 0.000) 0.000 4.842 ( -0.000 -0.000 0.000) 0.000 4.899 ( 0.000 -0.000 0.000) 0.000 4.981 ( 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 3/9072 10.0 8.826 7.745 6.260 0.000 0.000 0.000 3/9072 20.0 2.871 2.512 1.707 0.000 0.000 0.000 3/9072 30.0 1.806 1.579 1.023 0.000 0.000 0.000 3/9072 40.0 1.334 1.162 0.745 0.000 0.000 0.000 3/9072 50.0 1.063 0.922 0.593 0.000 0.000 0.000 3/9072 60.0 0.886 0.766 0.495 0.000 0.000 0.000 3/9072 70.0 0.761 0.656 0.427 0.000 0.000 0.000 3/9072 80.0 0.667 0.574 0.376 0.000 0.000 0.000 3/9072 90.0 0.595 0.511 0.336 0.000 0.000 0.000 3/9072 100.0 0.536 0.460 0.304 0.000 0.000 0.000 3/9072 110.0 0.489 0.419 0.278 0.000 0.000 0.000 3/9072 120.0 0.449 0.384 0.256 0.000 0.000 0.000 3/9072 130.0 0.415 0.355 0.237 0.000 0.000 0.000 3/9072 140.0 0.386 0.330 0.221 0.000 0.000 0.000 3/9072 150.0 0.361 0.308 0.206 0.000 0.000 0.000 3/9072 160.0 0.338 0.289 0.194 0.000 0.000 0.000 3/9072 170.0 0.319 0.272 0.183 0.000 0.000 0.000 3/9072 180.0 0.301 0.257 0.173 0.000 0.000 0.000 3/9072 190.0 0.286 0.244 0.164 0.000 0.000 0.000 3/9072 200.0 0.272 0.232 0.156 0.000 0.000 0.000 3/9072 210.0 0.259 0.221 0.149 0.000 0.000 0.000 3/9072 220.0 0.247 0.211 0.142 0.000 0.000 0.000 3/9072 230.0 0.237 0.202 0.136 0.000 0.000 0.000 3/9072 240.0 0.227 0.193 0.131 0.000 0.000 0.000 3/9072 250.0 0.218 0.186 0.126 0.000 0.000 0.000 3/9072 260.0 0.210 0.179 0.121 0.000 0.000 0.000 3/9072 270.0 0.202 0.172 0.116 0.000 0.000 0.000 3/9072 280.0 0.195 0.166 0.112 0.000 0.000 0.000 3/9072 290.0 0.188 0.160 0.109 0.000 0.000 0.000 3/9072 300.0 0.182 0.155 0.105 0.000 0.000 0.000 3/9072 310.0 0.176 0.150 0.102 0.000 0.000 0.000 3/9072 320.0 0.171 0.145 0.098 0.000 0.000 0.000 3/9072 330.0 0.165 0.141 0.096 0.000 0.000 0.000 3/9072 340.0 0.161 0.137 0.093 0.000 0.000 0.000 3/9072 350.0 0.156 0.133 0.090 0.000 0.000 0.000 3/9072 360.0 0.152 0.129 0.088 0.000 0.000 0.000 3/9072 370.0 0.148 0.126 0.085 0.000 0.000 0.000 3/9072 380.0 0.144 0.122 0.083 0.000 0.000 0.000 3/9072 390.0 0.140 0.119 0.081 0.000 0.000 0.000 3/9072 400.0 0.137 0.116 0.079 0.000 0.000 0.000 3/9072 410.0 0.133 0.114 0.077 0.000 0.000 0.000 3/9072 420.0 0.130 0.111 0.075 0.000 0.000 0.000 3/9072 430.0 0.127 0.108 0.074 0.000 0.000 0.000 3/9072 440.0 0.124 0.106 0.072 0.000 0.000 0.000 3/9072 450.0 0.122 0.103 0.070 0.000 0.000 0.000 3/9072 460.0 0.119 0.101 0.069 0.000 0.000 0.000 3/9072 470.0 0.116 0.099 0.067 0.000 0.000 0.000 3/9072 480.0 0.114 0.097 0.066 0.000 0.000 0.000 3/9072 490.0 0.112 0.095 0.065 0.000 0.000 0.000 3/9072 500.0 0.110 0.093 0.063 0.000 0.000 0.000 3/9072 510.0 0.107 0.091 0.062 0.000 0.000 0.000 3/9072 520.0 0.105 0.090 0.061 0.000 0.000 0.000 3/9072 530.0 0.103 0.088 0.060 0.000 0.000 0.000 3/9072 540.0 0.101 0.086 0.059 0.000 0.000 0.000 3/9072 550.0 0.100 0.085 0.058 0.000 0.000 0.000 3/9072 560.0 0.098 0.083 0.057 0.000 0.000 0.000 3/9072 570.0 0.096 0.082 0.056 0.000 0.000 0.000 3/9072 580.0 0.094 0.080 0.055 0.000 0.000 0.000 3/9072 590.0 0.093 0.079 0.054 0.000 0.000 0.000 3/9072 600.0 0.091 0.078 0.053 0.000 0.000 0.000 3/9072 610.0 0.090 0.076 0.052 0.000 0.000 0.000 3/9072 620.0 0.088 0.075 0.051 0.000 0.000 0.000 3/9072 630.0 0.087 0.074 0.050 0.000 0.000 0.000 3/9072 640.0 0.086 0.073 0.050 0.000 0.000 0.000 3/9072 650.0 0.084 0.072 0.049 0.000 0.000 0.000 3/9072 660.0 0.083 0.071 0.048 0.000 0.000 0.000 3/9072 670.0 0.082 0.070 0.047 0.000 0.000 0.000 3/9072 680.0 0.081 0.069 0.047 0.000 0.000 0.000 3/9072 690.0 0.079 0.068 0.046 0.000 0.000 0.000 3/9072 700.0 0.078 0.067 0.045 0.000 0.000 0.000 3/9072 710.0 0.077 0.066 0.045 0.000 0.000 0.000 3/9072 720.0 0.076 0.065 0.044 0.000 0.000 0.000 3/9072 730.0 0.075 0.064 0.043 0.000 0.000 0.000 3/9072 740.0 0.074 0.063 0.043 0.000 0.000 0.000 3/9072 750.0 0.073 0.062 0.042 0.000 0.000 0.000 3/9072 760.0 0.072 0.061 0.042 0.000 0.000 0.000 3/9072 770.0 0.071 0.061 0.041 0.000 0.000 0.000 3/9072 780.0 0.070 0.060 0.041 0.000 0.000 0.000 3/9072 790.0 0.069 0.059 0.040 0.000 0.000 0.000 3/9072 800.0 0.069 0.058 0.040 0.000 0.000 0.000 3/9072 810.0 0.068 0.058 0.039 0.000 0.000 0.000 3/9072 820.0 0.067 0.057 0.039 0.000 0.000 0.000 3/9072 830.0 0.066 0.056 0.038 0.000 0.000 0.000 3/9072 840.0 0.065 0.056 0.038 0.000 0.000 0.000 3/9072 850.0 0.065 0.055 0.037 0.000 0.000 0.000 3/9072 860.0 0.064 0.054 0.037 0.000 0.000 0.000 3/9072 870.0 0.063 0.054 0.037 0.000 0.000 0.000 3/9072 880.0 0.062 0.053 0.036 0.000 0.000 0.000 3/9072 890.0 0.062 0.052 0.036 0.000 0.000 0.000 3/9072 900.0 0.061 0.052 0.035 0.000 0.000 0.000 3/9072 910.0 0.060 0.051 0.035 0.000 0.000 0.000 3/9072 920.0 0.060 0.051 0.035 0.000 0.000 0.000 3/9072 930.0 0.059 0.050 0.034 0.000 0.000 0.000 3/9072 940.0 0.058 0.050 0.034 0.000 0.000 0.000 3/9072 950.0 0.058 0.049 0.033 0.000 0.000 0.000 3/9072 960.0 0.057 0.049 0.033 0.000 0.000 0.000 3/9072 970.0 0.057 0.048 0.033 0.000 0.000 0.000 3/9072 980.0 0.056 0.048 0.032 0.000 0.000 0.000 3/9072 990.0 0.055 0.047 0.032 0.000 0.000 0.000 3/9072 1000.0 0.055 0.047 0.032 0.000 0.000 0.000 3/9072 Thermal conductivity related properties were written into "kappa-m11168.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:41:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|