----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 22:05:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.444570709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.165068559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.212628419999999 Atomic positions (fractional): *1 Ba 0.83448204889531 0.47433934139023 0.60034082677966 137.327 2 Ba 0.33448204889531 0.02566065860977 0.89965917322034 137.327 3 Ba 0.16551795110469 0.97433934139023 0.39965917322034 137.327 4 Ba 0.66551795110469 0.52566065860977 0.10034082677966 137.327 5 Ba 0.16551795110469 0.52566065860977 0.39965917322034 137.327 6 Ba 0.66551795110469 0.97433934139023 0.10034082677966 137.327 7 Ba 0.83448204889531 0.02566065860977 0.60034082677966 137.327 8 Ba 0.33448204889531 0.47433934139023 0.89965917322034 137.327 *9 Ba 0.96462104776235 0.25000000000000 0.09865204465578 137.327 10 Ba 0.46462104776235 0.25000000000000 0.40134795534422 137.327 11 Ba 0.03537895223765 0.75000000000000 0.90134795534422 137.327 12 Ba 0.53537895223765 0.75000000000000 0.59865204465578 137.327 *13 Al 0.60387446853872 0.25000000000000 0.81086061822954 26.982 14 Al 0.10387446853872 0.25000000000000 0.68913938177046 26.982 15 Al 0.39612553146128 0.75000000000000 0.18913938177046 26.982 16 Al 0.89612553146128 0.75000000000000 0.31086061822954 26.982 *17 H 0.73097772167186 0.25000000000000 0.33950360907835 1.008 18 H 0.23097772167186 0.25000000000000 0.16049639092165 1.008 19 H 0.26902227832814 0.75000000000000 0.66049639092165 1.008 20 H 0.76902227832814 0.75000000000000 0.83950360907835 1.008 *21 O 0.57258346507552 0.43578353779415 0.69463671528290 15.999 22 O 0.07258346507552 0.06421646220585 0.80536328471710 15.999 23 O 0.42741653492448 0.93578353779415 0.30536328471710 15.999 24 O 0.92741653492448 0.56421646220585 0.19463671528290 15.999 25 O 0.42741653492448 0.56421646220585 0.30536328471710 15.999 26 O 0.92741653492448 0.93578353779415 0.19463671528290 15.999 27 O 0.57258346507552 0.06421646220585 0.69463671528290 15.999 28 O 0.07258346507552 0.43578353779415 0.80536328471710 15.999 *29 O 0.51151599868852 0.25000000000000 0.01909433892677 15.999 30 O 0.01151599868852 0.25000000000000 0.48090566107323 15.999 31 O 0.48848400131148 0.75000000000000 0.98090566107323 15.999 32 O 0.98848400131148 0.75000000000000 0.51909433892677 15.999 *33 O 0.76948481148218 0.25000000000000 0.87125525232844 15.999 34 O 0.26948481148218 0.25000000000000 0.62874474767156 15.999 35 O 0.23051518851782 0.75000000000000 0.12874474767156 15.999 36 O 0.73051518851782 0.75000000000000 0.37125525232844 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.444570709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.165068559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.212628419999999 Atomic positions (fractional): *1 Ba 0.83448204889531 0.47433934139023 0.60034082677966 137.327 > 1 2 Ba 0.33448204889531 0.02566065860977 0.89965917322034 137.327 > 2 3 Ba 0.16551795110469 0.97433934139023 0.39965917322034 137.327 > 3 4 Ba 0.66551795110469 0.52566065860977 0.10034082677966 137.327 > 4 5 Ba 0.16551795110469 0.52566065860977 0.39965917322034 137.327 > 5 6 Ba 0.66551795110469 0.97433934139023 0.10034082677966 137.327 > 6 7 Ba 0.83448204889531 0.02566065860977 0.60034082677966 137.327 > 7 8 Ba 0.33448204889531 0.47433934139023 0.89965917322034 137.327 > 8 *9 Ba 0.96462104776235 0.25000000000000 0.09865204465578 137.327 > 9 10 Ba 0.46462104776235 0.25000000000000 0.40134795534422 137.327 > 10 11 Ba 0.03537895223765 0.75000000000000 0.90134795534422 137.327 > 11 12 Ba 0.53537895223765 0.75000000000000 0.59865204465578 137.327 > 12 *13 Al 0.60387446853872 0.25000000000000 0.81086061822954 26.982 > 13 14 Al 0.10387446853872 0.25000000000000 0.68913938177046 26.982 > 14 15 Al 0.39612553146128 0.75000000000000 0.18913938177046 26.982 > 15 16 Al 0.89612553146128 0.75000000000000 0.31086061822954 26.982 > 16 *17 H 0.73097772167186 0.25000000000000 0.33950360907835 1.008 > 17 18 H 0.23097772167186 0.25000000000000 0.16049639092165 1.008 > 18 19 H 0.26902227832814 0.75000000000000 0.66049639092165 1.008 > 19 20 H 0.76902227832814 0.75000000000000 0.83950360907835 1.008 > 20 *21 O 0.57258346507552 0.43578353779415 0.69463671528290 15.999 > 21 22 O 0.07258346507552 0.06421646220585 0.80536328471710 15.999 > 22 23 O 0.42741653492448 0.93578353779415 0.30536328471710 15.999 > 23 24 O 0.92741653492448 0.56421646220585 0.19463671528290 15.999 > 24 25 O 0.42741653492448 0.56421646220585 0.30536328471710 15.999 > 25 26 O 0.92741653492448 0.93578353779415 0.19463671528290 15.999 > 26 27 O 0.57258346507552 0.06421646220585 0.69463671528290 15.999 > 27 28 O 0.07258346507552 0.43578353779415 0.80536328471710 15.999 > 28 *29 O 0.51151599868852 0.25000000000000 0.01909433892677 15.999 > 29 30 O 0.01151599868852 0.25000000000000 0.48090566107323 15.999 > 30 31 O 0.48848400131148 0.75000000000000 0.98090566107323 15.999 > 31 32 O 0.98848400131148 0.75000000000000 0.51909433892677 15.999 > 32 *33 O 0.76948481148218 0.25000000000000 0.87125525232844 15.999 > 33 34 O 0.26948481148218 0.25000000000000 0.62874474767156 15.999 > 34 35 O 0.23051518851782 0.75000000000000 0.12874474767156 15.999 > 35 36 O 0.73051518851782 0.75000000000000 0.37125525232844 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.444570709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.330137119999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.425256839999998 Atomic positions (fractional): *1 Ba 0.83448204889531 0.23716967069511 0.30017041338983 137.327 > 1 2 Ba 0.83448204889531 0.73716967069511 0.30017041338983 137.327 > 1 3 Ba 0.83448204889531 0.23716967069511 0.80017041338983 137.327 > 1 4 Ba 0.83448204889531 0.73716967069511 0.80017041338983 137.327 > 1 5 Ba 0.33448204889531 0.01283032930489 0.44982958661017 137.327 > 2 6 Ba 0.33448204889531 0.51283032930489 0.44982958661017 137.327 > 2 7 Ba 0.33448204889531 0.01283032930489 0.94982958661017 137.327 > 2 8 Ba 0.33448204889531 0.51283032930489 0.94982958661017 137.327 > 2 9 Ba 0.16551795110469 0.48716967069512 0.19982958661017 137.327 > 3 10 Ba 0.16551795110469 0.98716967069511 0.19982958661017 137.327 > 3 11 Ba 0.16551795110469 0.48716967069512 0.69982958661017 137.327 > 3 12 Ba 0.16551795110469 0.98716967069511 0.69982958661017 137.327 > 3 13 Ba 0.66551795110469 0.26283032930488 0.05017041338983 137.327 > 4 14 Ba 0.66551795110469 0.76283032930489 0.05017041338983 137.327 > 4 15 Ba 0.66551795110469 0.26283032930488 0.55017041338983 137.327 > 4 16 Ba 0.66551795110469 0.76283032930489 0.55017041338983 137.327 > 4 17 Ba 0.16551795110469 0.26283032930488 0.19982958661017 137.327 > 5 18 Ba 0.16551795110469 0.76283032930489 0.19982958661017 137.327 > 5 19 Ba 0.16551795110469 0.26283032930488 0.69982958661017 137.327 > 5 20 Ba 0.16551795110469 0.76283032930489 0.69982958661017 137.327 > 5 21 Ba 0.66551795110469 0.48716967069512 0.05017041338983 137.327 > 6 22 Ba 0.66551795110469 0.98716967069511 0.05017041338983 137.327 > 6 23 Ba 0.66551795110469 0.48716967069512 0.55017041338983 137.327 > 6 24 Ba 0.66551795110469 0.98716967069511 0.55017041338983 137.327 > 6 25 Ba 0.83448204889531 0.01283032930489 0.30017041338983 137.327 > 7 26 Ba 0.83448204889531 0.51283032930489 0.30017041338983 137.327 > 7 27 Ba 0.83448204889531 0.01283032930489 0.80017041338983 137.327 > 7 28 Ba 0.83448204889531 0.51283032930489 0.80017041338983 137.327 > 7 29 Ba 0.33448204889531 0.23716967069511 0.44982958661017 137.327 > 8 30 Ba 0.33448204889531 0.73716967069511 0.44982958661017 137.327 > 8 31 Ba 0.33448204889531 0.23716967069511 0.94982958661017 137.327 > 8 32 Ba 0.33448204889531 0.73716967069511 0.94982958661017 137.327 > 8 *33 Ba 0.96462104776235 0.12500000000000 0.04932602232789 137.327 > 9 34 Ba 0.96462104776235 0.62500000000000 0.04932602232789 137.327 > 9 35 Ba 0.96462104776235 0.12500000000000 0.54932602232789 137.327 > 9 36 Ba 0.96462104776235 0.62500000000000 0.54932602232789 137.327 > 9 37 Ba 0.46462104776235 0.12500000000000 0.20067397767211 137.327 > 10 38 Ba 0.46462104776235 0.62500000000000 0.20067397767211 137.327 > 10 39 Ba 0.46462104776235 0.12500000000000 0.70067397767211 137.327 > 10 40 Ba 0.46462104776235 0.62500000000000 0.70067397767211 137.327 > 10 41 Ba 0.03537895223765 0.37500000000000 0.45067397767211 137.327 > 11 42 Ba 0.03537895223765 0.87500000000000 0.45067397767211 137.327 > 11 43 Ba 0.03537895223765 0.37500000000000 0.95067397767211 137.327 > 11 44 Ba 0.03537895223765 0.87500000000000 0.95067397767211 137.327 > 11 45 Ba 0.53537895223765 0.37500000000000 0.29932602232789 137.327 > 12 46 Ba 0.53537895223765 0.87500000000000 0.29932602232789 137.327 > 12 47 Ba 0.53537895223765 0.37500000000000 0.79932602232789 137.327 > 12 48 Ba 0.53537895223765 0.87500000000000 0.79932602232789 137.327 > 12 *49 Al 0.60387446853872 0.12500000000000 0.40543030911477 26.982 > 13 50 Al 0.60387446853872 0.62500000000000 0.40543030911477 26.982 > 13 51 Al 0.60387446853872 0.12500000000000 0.90543030911477 26.982 > 13 52 Al 0.60387446853872 0.62500000000000 0.90543030911477 26.982 > 13 53 Al 0.10387446853872 0.12500000000000 0.34456969088523 26.982 > 14 54 Al 0.10387446853872 0.62500000000000 0.34456969088523 26.982 > 14 55 Al 0.10387446853872 0.12500000000000 0.84456969088523 26.982 > 14 56 Al 0.10387446853872 0.62500000000000 0.84456969088523 26.982 > 14 57 Al 0.39612553146128 0.37500000000000 0.09456969088523 26.982 > 15 58 Al 0.39612553146128 0.87500000000000 0.09456969088523 26.982 > 15 59 Al 0.39612553146128 0.37500000000000 0.59456969088523 26.982 > 15 60 Al 0.39612553146128 0.87500000000000 0.59456969088523 26.982 > 15 61 Al 0.89612553146128 0.37500000000000 0.15543030911477 26.982 > 16 62 Al 0.89612553146128 0.87500000000000 0.15543030911477 26.982 > 16 63 Al 0.89612553146128 0.37500000000000 0.65543030911477 26.982 > 16 64 Al 0.89612553146128 0.87500000000000 0.65543030911477 26.982 > 16 *65 H 0.73097772167186 0.12500000000000 0.16975180453917 1.008 > 17 66 H 0.73097772167186 0.62500000000000 0.16975180453917 1.008 > 17 67 H 0.73097772167186 0.12500000000000 0.66975180453917 1.008 > 17 68 H 0.73097772167186 0.62500000000000 0.66975180453917 1.008 > 17 69 H 0.23097772167186 0.12500000000000 0.08024819546083 1.008 > 18 70 H 0.23097772167186 0.62500000000000 0.08024819546083 1.008 > 18 71 H 0.23097772167186 0.12500000000000 0.58024819546083 1.008 > 18 72 H 0.23097772167186 0.62500000000000 0.58024819546083 1.008 > 18 73 H 0.26902227832814 0.37500000000000 0.33024819546083 1.008 > 19 74 H 0.26902227832814 0.87500000000000 0.33024819546083 1.008 > 19 75 H 0.26902227832814 0.37500000000000 0.83024819546083 1.008 > 19 76 H 0.26902227832814 0.87500000000000 0.83024819546083 1.008 > 19 77 H 0.76902227832814 0.37500000000000 0.41975180453917 1.008 > 20 78 H 0.76902227832814 0.87500000000000 0.41975180453917 1.008 > 20 79 H 0.76902227832814 0.37500000000000 0.91975180453917 1.008 > 20 80 H 0.76902227832814 0.87500000000000 0.91975180453917 1.008 > 20 *81 O 0.57258346507552 0.21789176889707 0.34731835764145 15.999 > 21 82 O 0.57258346507552 0.71789176889707 0.34731835764145 15.999 > 21 83 O 0.57258346507552 0.21789176889707 0.84731835764145 15.999 > 21 84 O 0.57258346507552 0.71789176889707 0.84731835764145 15.999 > 21 85 O 0.07258346507552 0.03210823110293 0.40268164235855 15.999 > 22 86 O 0.07258346507552 0.53210823110293 0.40268164235855 15.999 > 22 87 O 0.07258346507552 0.03210823110293 0.90268164235855 15.999 > 22 88 O 0.07258346507552 0.53210823110293 0.90268164235855 15.999 > 22 89 O 0.42741653492448 0.46789176889707 0.15268164235855 15.999 > 23 90 O 0.42741653492448 0.96789176889707 0.15268164235855 15.999 > 23 91 O 0.42741653492448 0.46789176889707 0.65268164235855 15.999 > 23 92 O 0.42741653492448 0.96789176889707 0.65268164235855 15.999 > 23 93 O 0.92741653492448 0.28210823110293 0.09731835764145 15.999 > 24 94 O 0.92741653492448 0.78210823110293 0.09731835764145 15.999 > 24 95 O 0.92741653492448 0.28210823110293 0.59731835764145 15.999 > 24 96 O 0.92741653492448 0.78210823110293 0.59731835764145 15.999 > 24 97 O 0.42741653492448 0.28210823110293 0.15268164235855 15.999 > 25 98 O 0.42741653492448 0.78210823110293 0.15268164235855 15.999 > 25 99 O 0.42741653492448 0.28210823110293 0.65268164235855 15.999 > 25 100 O 0.42741653492448 0.78210823110293 0.65268164235855 15.999 > 25 101 O 0.92741653492448 0.46789176889707 0.09731835764145 15.999 > 26 102 O 0.92741653492448 0.96789176889707 0.09731835764145 15.999 > 26 103 O 0.92741653492448 0.46789176889707 0.59731835764145 15.999 > 26 104 O 0.92741653492448 0.96789176889707 0.59731835764145 15.999 > 26 105 O 0.57258346507552 0.03210823110293 0.34731835764145 15.999 > 27 106 O 0.57258346507552 0.53210823110293 0.34731835764145 15.999 > 27 107 O 0.57258346507552 0.03210823110293 0.84731835764145 15.999 > 27 108 O 0.57258346507552 0.53210823110293 0.84731835764145 15.999 > 27 109 O 0.07258346507552 0.21789176889707 0.40268164235855 15.999 > 28 110 O 0.07258346507552 0.71789176889707 0.40268164235855 15.999 > 28 111 O 0.07258346507552 0.21789176889707 0.90268164235855 15.999 > 28 112 O 0.07258346507552 0.71789176889707 0.90268164235855 15.999 > 28 *113 O 0.51151599868852 0.12500000000000 0.00954716946338 15.999 > 29 114 O 0.51151599868852 0.62500000000000 0.00954716946338 15.999 > 29 115 O 0.51151599868852 0.12500000000000 0.50954716946338 15.999 > 29 116 O 0.51151599868852 0.62500000000000 0.50954716946338 15.999 > 29 117 O 0.01151599868852 0.12500000000000 0.24045283053662 15.999 > 30 118 O 0.01151599868852 0.62500000000000 0.24045283053662 15.999 > 30 119 O 0.01151599868852 0.12500000000000 0.74045283053662 15.999 > 30 120 O 0.01151599868852 0.62500000000000 0.74045283053662 15.999 > 30 121 O 0.48848400131148 0.37500000000000 0.49045283053662 15.999 > 31 122 O 0.48848400131148 0.87500000000000 0.49045283053662 15.999 > 31 123 O 0.48848400131148 0.37500000000000 0.99045283053662 15.999 > 31 124 O 0.48848400131148 0.87500000000000 0.99045283053662 15.999 > 31 125 O 0.98848400131148 0.37500000000000 0.25954716946338 15.999 > 32 126 O 0.98848400131148 0.87500000000000 0.25954716946338 15.999 > 32 127 O 0.98848400131148 0.37500000000000 0.75954716946338 15.999 > 32 128 O 0.98848400131148 0.87500000000000 0.75954716946338 15.999 > 32 *129 O 0.76948481148218 0.12500000000000 0.43562762616422 15.999 > 33 130 O 0.76948481148218 0.62500000000000 0.43562762616422 15.999 > 33 131 O 0.76948481148218 0.12500000000000 0.93562762616422 15.999 > 33 132 O 0.76948481148218 0.62500000000000 0.93562762616422 15.999 > 33 133 O 0.26948481148218 0.12500000000000 0.31437237383578 15.999 > 34 134 O 0.26948481148218 0.62500000000000 0.31437237383578 15.999 > 34 135 O 0.26948481148218 0.12500000000000 0.81437237383578 15.999 > 34 136 O 0.26948481148218 0.62500000000000 0.81437237383578 15.999 > 34 137 O 0.23051518851782 0.37500000000000 0.06437237383578 15.999 > 35 138 O 0.23051518851782 0.87500000000000 0.06437237383578 15.999 > 35 139 O 0.23051518851782 0.37500000000000 0.56437237383578 15.999 > 35 140 O 0.23051518851782 0.87500000000000 0.56437237383578 15.999 > 35 141 O 0.73051518851782 0.37500000000000 0.18562762616422 15.999 > 36 142 O 0.73051518851782 0.87500000000000 0.18562762616422 15.999 > 36 143 O 0.73051518851782 0.37500000000000 0.68562762616422 15.999 > 36 144 O 0.73051518851782 0.87500000000000 0.68562762616422 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0960018 0.0000000 0.0000000 0.0000000 4.1245800 0.0000000 0.0000000 0.0000000 4.0143469 -------------------------- Born effective charges -------------------------- 1 Ba 2.7355577 -0.0238785 -0.1705539 0.0057907 2.6036093 -0.2678715 -0.1953078 -0.2430287 2.3270691 2 Ba 2.7355577 0.0238785 0.1705539 -0.0057907 2.6036093 -0.2678715 0.1953078 -0.2430287 2.3270691 3 Ba 2.7355577 0.0238785 -0.1705539 -0.0057907 2.6036093 0.2678715 -0.1953078 0.2430287 2.3270691 4 Ba 2.7355577 -0.0238785 0.1705539 0.0057907 2.6036093 0.2678715 0.1953078 0.2430287 2.3270691 5 Ba 2.7355577 -0.0238785 -0.1705539 0.0057907 2.6036093 -0.2678715 -0.1953078 -0.2430287 2.3270691 6 Ba 2.7355577 0.0238785 0.1705539 -0.0057907 2.6036093 -0.2678715 0.1953078 -0.2430287 2.3270691 7 Ba 2.7355577 0.0238785 -0.1705539 -0.0057907 2.6036093 0.2678715 -0.1953078 0.2430287 2.3270691 8 Ba 2.7355577 -0.0238785 0.1705539 0.0057907 2.6036093 0.2678715 0.1953078 0.2430287 2.3270691 9 Ba 2.3018598 0.0000000 0.0558268 0.0000000 2.7561377 0.0000000 0.0981694 0.0000000 2.8016629 10 Ba 2.3018598 0.0000000 -0.0558268 0.0000000 2.7561377 0.0000000 -0.0981694 0.0000000 2.8016629 11 Ba 2.3018598 0.0000000 0.0558268 0.0000000 2.7561377 0.0000000 0.0981694 0.0000000 2.8016629 12 Ba 2.3018598 0.0000000 -0.0558268 0.0000000 2.7561377 0.0000000 -0.0981694 0.0000000 2.8016629 13 Al 2.2828272 0.0000000 -0.0740984 0.0000000 2.4191609 0.0000000 -0.0513634 0.0000000 2.2113824 14 Al 2.2828272 0.0000000 0.0740984 0.0000000 2.4191609 0.0000000 0.0513634 0.0000000 2.2113824 15 Al 2.2828272 0.0000000 -0.0740984 0.0000000 2.4191609 0.0000000 -0.0513634 0.0000000 2.2113824 16 Al 2.2828272 0.0000000 0.0740984 0.0000000 2.4191609 0.0000000 0.0513634 0.0000000 2.2113824 17 H -0.9651045 0.0000000 -0.0772239 0.0000000 -1.1133689 0.0000000 -0.0368758 0.0000000 -1.0484207 18 H -0.9651045 0.0000000 0.0772239 0.0000000 -1.1133689 0.0000000 0.0368758 0.0000000 -1.0484207 19 H -0.9651045 0.0000000 -0.0772239 0.0000000 -1.1133689 0.0000000 -0.0368758 0.0000000 -1.0484207 20 H -0.9651045 0.0000000 0.0772239 0.0000000 -1.1133689 0.0000000 0.0368758 0.0000000 -1.0484207 21 O -2.1552489 0.0675869 0.0325716 0.0517099 -2.4121061 0.1222619 0.0527365 0.1684371 -2.0491712 22 O -2.1552489 -0.0675869 -0.0325716 -0.0517099 -2.4121061 0.1222619 -0.0527365 0.1684371 -2.0491712 23 O -2.1552489 -0.0675869 0.0325716 -0.0517099 -2.4121061 -0.1222619 0.0527365 -0.1684371 -2.0491712 24 O -2.1552489 0.0675869 -0.0325716 0.0517099 -2.4121061 -0.1222619 -0.0527365 -0.1684371 -2.0491712 25 O -2.1552489 0.0675869 0.0325716 0.0517099 -2.4121061 0.1222619 0.0527365 0.1684371 -2.0491712 26 O -2.1552489 -0.0675869 -0.0325716 -0.0517099 -2.4121061 0.1222619 -0.0527365 0.1684371 -2.0491712 27 O -2.1552489 -0.0675869 0.0325716 -0.0517099 -2.4121061 -0.1222619 0.0527365 -0.1684371 -2.0491712 28 O -2.1552489 0.0675869 -0.0325716 0.0517099 -2.4121061 -0.1222619 -0.0527365 -0.1684371 -2.0491712 29 O -2.2873203 0.0000000 0.1084218 0.0000000 -2.3207294 0.0000000 0.0336389 0.0000000 -2.2423354 30 O -2.2873203 0.0000000 -0.1084218 0.0000000 -2.3207294 0.0000000 -0.0336389 0.0000000 -2.2423354 31 O -2.2873203 0.0000000 0.1084218 0.0000000 -2.3207294 0.0000000 0.0336389 0.0000000 -2.2423354 32 O -2.2873203 0.0000000 -0.1084218 0.0000000 -2.3207294 0.0000000 -0.0336389 0.0000000 -2.2423354 33 O -2.4928798 0.0000000 -0.1018871 0.0000000 -2.1242067 0.0000000 -0.0992577 0.0000000 -2.2780851 34 O -2.4928798 0.0000000 0.1018871 0.0000000 -2.1242067 0.0000000 0.0992577 0.0000000 -2.2780851 35 O -2.4928798 0.0000000 -0.1018871 0.0000000 -2.1242067 0.0000000 -0.0992577 0.0000000 -2.2780851 36 O -2.4928798 0.0000000 0.1018871 0.0000000 -2.1242067 0.0000000 0.0992577 0.0000000 -2.2780851 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 237 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 11), data: (748, 25) @ (25, 11) |-- (248, 237), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.031 Solver_block: 200 / 560 - Time: 0.972 Solver_block: 300 / 560 - Time: 0.975 Solver_block: 400 / 560 - Time: 0.979 Solver_block: 500 / 560 - Time: 0.983 Solver_block: 560 / 560 - Time: 0.629 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.707 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 237 eigenvectors found. (1) Complementary block size: 25 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 11), data: (748, 25) @ (25, 11) |-- (248, 237), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), 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 22:05:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:05:41]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.444570709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.165068559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.212628419999999 Atomic positions (fractional): 1 Ba 0.83448204889531 0.47433934139023 0.60034082677966 137.327 2 Ba 0.33448204889531 0.02566065860977 0.89965917322034 137.327 3 Ba 0.16551795110469 0.97433934139023 0.39965917322034 137.327 4 Ba 0.66551795110469 0.52566065860977 0.10034082677966 137.327 5 Ba 0.16551795110469 0.52566065860977 0.39965917322034 137.327 6 Ba 0.66551795110469 0.97433934139023 0.10034082677966 137.327 7 Ba 0.83448204889531 0.02566065860977 0.60034082677966 137.327 8 Ba 0.33448204889531 0.47433934139023 0.89965917322034 137.327 9 Ba 0.96462104776235 0.25000000000000 0.09865204465578 137.327 10 Ba 0.46462104776235 0.25000000000000 0.40134795534422 137.327 11 Ba 0.03537895223765 0.75000000000000 0.90134795534422 137.327 12 Ba 0.53537895223765 0.75000000000000 0.59865204465578 137.327 13 Al 0.60387446853872 0.25000000000000 0.81086061822954 26.982 14 Al 0.10387446853872 0.25000000000000 0.68913938177046 26.982 15 Al 0.39612553146128 0.75000000000000 0.18913938177046 26.982 16 Al 0.89612553146128 0.75000000000000 0.31086061822954 26.982 17 H 0.73097772167186 0.25000000000000 0.33950360907835 1.008 18 H 0.23097772167186 0.25000000000000 0.16049639092165 1.008 19 H 0.26902227832814 0.75000000000000 0.66049639092165 1.008 20 H 0.76902227832814 0.75000000000000 0.83950360907835 1.008 21 O 0.57258346507552 0.43578353779415 0.69463671528290 15.999 22 O 0.07258346507552 0.06421646220585 0.80536328471710 15.999 23 O 0.42741653492448 0.93578353779415 0.30536328471710 15.999 24 O 0.92741653492448 0.56421646220585 0.19463671528290 15.999 25 O 0.42741653492448 0.56421646220585 0.30536328471710 15.999 26 O 0.92741653492448 0.93578353779415 0.19463671528290 15.999 27 O 0.57258346507552 0.06421646220585 0.69463671528290 15.999 28 O 0.07258346507552 0.43578353779415 0.80536328471710 15.999 29 O 0.51151599868852 0.25000000000000 0.01909433892677 15.999 30 O 0.01151599868852 0.25000000000000 0.48090566107323 15.999 31 O 0.48848400131148 0.75000000000000 0.98090566107323 15.999 32 O 0.98848400131148 0.75000000000000 0.51909433892677 15.999 33 O 0.76948481148218 0.25000000000000 0.87125525232844 15.999 34 O 0.26948481148218 0.25000000000000 0.62874474767156 15.999 35 O 0.23051518851782 0.75000000000000 0.12874474767156 15.999 36 O 0.73051518851782 0.75000000000000 0.37125525232844 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.444570709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.330137119999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.425256839999998 Atomic positions (fractional): 1 Ba 0.83448204889531 0.23716967069511 0.30017041338983 137.327 > 1 2 Ba 0.83448204889531 0.73716967069511 0.30017041338983 137.327 > 1 3 Ba 0.83448204889531 0.23716967069511 0.80017041338983 137.327 > 1 4 Ba 0.83448204889531 0.73716967069511 0.80017041338983 137.327 > 1 5 Ba 0.33448204889531 0.01283032930489 0.44982958661017 137.327 > 5 6 Ba 0.33448204889531 0.51283032930489 0.44982958661017 137.327 > 5 7 Ba 0.33448204889531 0.01283032930489 0.94982958661017 137.327 > 5 8 Ba 0.33448204889531 0.51283032930489 0.94982958661017 137.327 > 5 9 Ba 0.16551795110469 0.48716967069512 0.19982958661017 137.327 > 9 10 Ba 0.16551795110469 0.98716967069511 0.19982958661017 137.327 > 9 11 Ba 0.16551795110469 0.48716967069512 0.69982958661017 137.327 > 9 12 Ba 0.16551795110469 0.98716967069511 0.69982958661017 137.327 > 9 13 Ba 0.66551795110469 0.26283032930488 0.05017041338983 137.327 > 13 14 Ba 0.66551795110469 0.76283032930489 0.05017041338983 137.327 > 13 15 Ba 0.66551795110469 0.26283032930488 0.55017041338983 137.327 > 13 16 Ba 0.66551795110469 0.76283032930489 0.55017041338983 137.327 > 13 17 Ba 0.16551795110469 0.26283032930488 0.19982958661017 137.327 > 17 18 Ba 0.16551795110469 0.76283032930489 0.19982958661017 137.327 > 17 19 Ba 0.16551795110469 0.26283032930488 0.69982958661017 137.327 > 17 20 Ba 0.16551795110469 0.76283032930489 0.69982958661017 137.327 > 17 21 Ba 0.66551795110469 0.48716967069512 0.05017041338983 137.327 > 21 22 Ba 0.66551795110469 0.98716967069511 0.05017041338983 137.327 > 21 23 Ba 0.66551795110469 0.48716967069512 0.55017041338983 137.327 > 21 24 Ba 0.66551795110469 0.98716967069511 0.55017041338983 137.327 > 21 25 Ba 0.83448204889531 0.01283032930489 0.30017041338983 137.327 > 25 26 Ba 0.83448204889531 0.51283032930489 0.30017041338983 137.327 > 25 27 Ba 0.83448204889531 0.01283032930489 0.80017041338983 137.327 > 25 28 Ba 0.83448204889531 0.51283032930489 0.80017041338983 137.327 > 25 29 Ba 0.33448204889531 0.23716967069511 0.44982958661017 137.327 > 29 30 Ba 0.33448204889531 0.73716967069511 0.44982958661017 137.327 > 29 31 Ba 0.33448204889531 0.23716967069511 0.94982958661017 137.327 > 29 32 Ba 0.33448204889531 0.73716967069511 0.94982958661017 137.327 > 29 33 Ba 0.96462104776235 0.12500000000000 0.04932602232789 137.327 > 33 34 Ba 0.96462104776235 0.62500000000000 0.04932602232789 137.327 > 33 35 Ba 0.96462104776235 0.12500000000000 0.54932602232789 137.327 > 33 36 Ba 0.96462104776235 0.62500000000000 0.54932602232789 137.327 > 33 37 Ba 0.46462104776235 0.12500000000000 0.20067397767211 137.327 > 37 38 Ba 0.46462104776235 0.62500000000000 0.20067397767211 137.327 > 37 39 Ba 0.46462104776235 0.12500000000000 0.70067397767211 137.327 > 37 40 Ba 0.46462104776235 0.62500000000000 0.70067397767211 137.327 > 37 41 Ba 0.03537895223765 0.37500000000000 0.45067397767211 137.327 > 41 42 Ba 0.03537895223765 0.87500000000000 0.45067397767211 137.327 > 41 43 Ba 0.03537895223765 0.37500000000000 0.95067397767211 137.327 > 41 44 Ba 0.03537895223765 0.87500000000000 0.95067397767211 137.327 > 41 45 Ba 0.53537895223765 0.37500000000000 0.29932602232789 137.327 > 45 46 Ba 0.53537895223765 0.87500000000000 0.29932602232789 137.327 > 45 47 Ba 0.53537895223765 0.37500000000000 0.79932602232789 137.327 > 45 48 Ba 0.53537895223765 0.87500000000000 0.79932602232789 137.327 > 45 49 Al 0.60387446853872 0.12500000000000 0.40543030911477 26.982 > 49 50 Al 0.60387446853872 0.62500000000000 0.40543030911477 26.982 > 49 51 Al 0.60387446853872 0.12500000000000 0.90543030911477 26.982 > 49 52 Al 0.60387446853872 0.62500000000000 0.90543030911477 26.982 > 49 53 Al 0.10387446853872 0.12500000000000 0.34456969088523 26.982 > 53 54 Al 0.10387446853872 0.62500000000000 0.34456969088523 26.982 > 53 55 Al 0.10387446853872 0.12500000000000 0.84456969088523 26.982 > 53 56 Al 0.10387446853872 0.62500000000000 0.84456969088523 26.982 > 53 57 Al 0.39612553146128 0.37500000000000 0.09456969088523 26.982 > 57 58 Al 0.39612553146128 0.87500000000000 0.09456969088523 26.982 > 57 59 Al 0.39612553146128 0.37500000000000 0.59456969088523 26.982 > 57 60 Al 0.39612553146128 0.87500000000000 0.59456969088523 26.982 > 57 61 Al 0.89612553146128 0.37500000000000 0.15543030911477 26.982 > 61 62 Al 0.89612553146128 0.87500000000000 0.15543030911477 26.982 > 61 63 Al 0.89612553146128 0.37500000000000 0.65543030911477 26.982 > 61 64 Al 0.89612553146128 0.87500000000000 0.65543030911477 26.982 > 61 65 H 0.73097772167186 0.12500000000000 0.16975180453917 1.008 > 65 66 H 0.73097772167186 0.62500000000000 0.16975180453917 1.008 > 65 67 H 0.73097772167186 0.12500000000000 0.66975180453917 1.008 > 65 68 H 0.73097772167186 0.62500000000000 0.66975180453917 1.008 > 65 69 H 0.23097772167186 0.12500000000000 0.08024819546083 1.008 > 69 70 H 0.23097772167186 0.62500000000000 0.08024819546083 1.008 > 69 71 H 0.23097772167186 0.12500000000000 0.58024819546083 1.008 > 69 72 H 0.23097772167186 0.62500000000000 0.58024819546083 1.008 > 69 73 H 0.26902227832814 0.37500000000000 0.33024819546083 1.008 > 73 74 H 0.26902227832814 0.87500000000000 0.33024819546083 1.008 > 73 75 H 0.26902227832814 0.37500000000000 0.83024819546083 1.008 > 73 76 H 0.26902227832814 0.87500000000000 0.83024819546083 1.008 > 73 77 H 0.76902227832814 0.37500000000000 0.41975180453917 1.008 > 77 78 H 0.76902227832814 0.87500000000000 0.41975180453917 1.008 > 77 79 H 0.76902227832814 0.37500000000000 0.91975180453917 1.008 > 77 80 H 0.76902227832814 0.87500000000000 0.91975180453917 1.008 > 77 81 O 0.57258346507552 0.21789176889707 0.34731835764145 15.999 > 81 82 O 0.57258346507552 0.71789176889707 0.34731835764145 15.999 > 81 83 O 0.57258346507552 0.21789176889707 0.84731835764145 15.999 > 81 84 O 0.57258346507552 0.71789176889707 0.84731835764145 15.999 > 81 85 O 0.07258346507552 0.03210823110293 0.40268164235855 15.999 > 85 86 O 0.07258346507552 0.53210823110293 0.40268164235855 15.999 > 85 87 O 0.07258346507552 0.03210823110293 0.90268164235855 15.999 > 85 88 O 0.07258346507552 0.53210823110293 0.90268164235855 15.999 > 85 89 O 0.42741653492448 0.46789176889707 0.15268164235855 15.999 > 89 90 O 0.42741653492448 0.96789176889707 0.15268164235855 15.999 > 89 91 O 0.42741653492448 0.46789176889707 0.65268164235855 15.999 > 89 92 O 0.42741653492448 0.96789176889707 0.65268164235855 15.999 > 89 93 O 0.92741653492448 0.28210823110293 0.09731835764145 15.999 > 93 94 O 0.92741653492448 0.78210823110293 0.09731835764145 15.999 > 93 95 O 0.92741653492448 0.28210823110293 0.59731835764145 15.999 > 93 96 O 0.92741653492448 0.78210823110293 0.59731835764145 15.999 > 93 97 O 0.42741653492448 0.28210823110293 0.15268164235855 15.999 > 97 98 O 0.42741653492448 0.78210823110293 0.15268164235855 15.999 > 97 99 O 0.42741653492448 0.28210823110293 0.65268164235855 15.999 > 97 100 O 0.42741653492448 0.78210823110293 0.65268164235855 15.999 > 97 101 O 0.92741653492448 0.46789176889707 0.09731835764145 15.999 > 101 102 O 0.92741653492448 0.96789176889707 0.09731835764145 15.999 > 101 103 O 0.92741653492448 0.46789176889707 0.59731835764145 15.999 > 101 104 O 0.92741653492448 0.96789176889707 0.59731835764145 15.999 > 101 105 O 0.57258346507552 0.03210823110293 0.34731835764145 15.999 > 105 106 O 0.57258346507552 0.53210823110293 0.34731835764145 15.999 > 105 107 O 0.57258346507552 0.03210823110293 0.84731835764145 15.999 > 105 108 O 0.57258346507552 0.53210823110293 0.84731835764145 15.999 > 105 109 O 0.07258346507552 0.21789176889707 0.40268164235855 15.999 > 109 110 O 0.07258346507552 0.71789176889707 0.40268164235855 15.999 > 109 111 O 0.07258346507552 0.21789176889707 0.90268164235855 15.999 > 109 112 O 0.07258346507552 0.71789176889707 0.90268164235855 15.999 > 109 113 O 0.51151599868852 0.12500000000000 0.00954716946338 15.999 > 113 114 O 0.51151599868852 0.62500000000000 0.00954716946338 15.999 > 113 115 O 0.51151599868852 0.12500000000000 0.50954716946338 15.999 > 113 116 O 0.51151599868852 0.62500000000000 0.50954716946338 15.999 > 113 117 O 0.01151599868852 0.12500000000000 0.24045283053662 15.999 > 117 118 O 0.01151599868852 0.62500000000000 0.24045283053662 15.999 > 117 119 O 0.01151599868852 0.12500000000000 0.74045283053662 15.999 > 117 120 O 0.01151599868852 0.62500000000000 0.74045283053662 15.999 > 117 121 O 0.48848400131148 0.37500000000000 0.49045283053662 15.999 > 121 122 O 0.48848400131148 0.87500000000000 0.49045283053662 15.999 > 121 123 O 0.48848400131148 0.37500000000000 0.99045283053662 15.999 > 121 124 O 0.48848400131148 0.87500000000000 0.99045283053662 15.999 > 121 125 O 0.98848400131148 0.37500000000000 0.25954716946338 15.999 > 125 126 O 0.98848400131148 0.87500000000000 0.25954716946338 15.999 > 125 127 O 0.98848400131148 0.37500000000000 0.75954716946338 15.999 > 125 128 O 0.98848400131148 0.87500000000000 0.75954716946338 15.999 > 125 129 O 0.76948481148218 0.12500000000000 0.43562762616422 15.999 > 129 130 O 0.76948481148218 0.62500000000000 0.43562762616422 15.999 > 129 131 O 0.76948481148218 0.12500000000000 0.93562762616422 15.999 > 129 132 O 0.76948481148218 0.62500000000000 0.93562762616422 15.999 > 129 133 O 0.26948481148218 0.12500000000000 0.31437237383578 15.999 > 133 134 O 0.26948481148218 0.62500000000000 0.31437237383578 15.999 > 133 135 O 0.26948481148218 0.12500000000000 0.81437237383578 15.999 > 133 136 O 0.26948481148218 0.62500000000000 0.81437237383578 15.999 > 133 137 O 0.23051518851782 0.37500000000000 0.06437237383578 15.999 > 137 138 O 0.23051518851782 0.87500000000000 0.06437237383578 15.999 > 137 139 O 0.23051518851782 0.37500000000000 0.56437237383578 15.999 > 137 140 O 0.23051518851782 0.87500000000000 0.56437237383578 15.999 > 137 141 O 0.73051518851782 0.37500000000000 0.18562762616422 15.999 > 141 142 O 0.73051518851782 0.87500000000000 0.18562762616422 15.999 > 141 143 O 0.73051518851782 0.37500000000000 0.68562762616422 15.999 > 141 144 O 0.73051518851782 0.87500000000000 0.68562762616422 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0960018 0.0000000 0.0000000 0.0000000 4.1245800 0.0000000 0.0000000 0.0000000 4.0143469 -------------------------- Born effective charges -------------------------- 1 Ba 2.7355577 -0.0238785 -0.1705539 0.0057907 2.6036093 -0.2678715 -0.1953078 -0.2430287 2.3270691 2 Ba 2.7355577 0.0238785 0.1705539 -0.0057907 2.6036093 -0.2678715 0.1953078 -0.2430287 2.3270691 3 Ba 2.7355577 0.0238785 -0.1705539 -0.0057907 2.6036093 0.2678715 -0.1953078 0.2430287 2.3270691 4 Ba 2.7355577 -0.0238785 0.1705539 0.0057907 2.6036093 0.2678715 0.1953078 0.2430287 2.3270691 5 Ba 2.7355577 -0.0238785 -0.1705539 0.0057907 2.6036093 -0.2678715 -0.1953078 -0.2430287 2.3270691 6 Ba 2.7355577 0.0238785 0.1705539 -0.0057907 2.6036093 -0.2678715 0.1953078 -0.2430287 2.3270691 7 Ba 2.7355577 0.0238785 -0.1705539 -0.0057907 2.6036093 0.2678715 -0.1953078 0.2430287 2.3270691 8 Ba 2.7355577 -0.0238785 0.1705539 0.0057907 2.6036093 0.2678715 0.1953078 0.2430287 2.3270691 9 Ba 2.3018598 0.0000000 0.0558268 0.0000000 2.7561377 0.0000000 0.0981694 0.0000000 2.8016629 10 Ba 2.3018598 0.0000000 -0.0558268 0.0000000 2.7561377 0.0000000 -0.0981694 0.0000000 2.8016629 11 Ba 2.3018598 0.0000000 0.0558268 0.0000000 2.7561377 0.0000000 0.0981694 0.0000000 2.8016629 12 Ba 2.3018598 0.0000000 -0.0558268 0.0000000 2.7561377 0.0000000 -0.0981694 0.0000000 2.8016629 13 Al 2.2828272 0.0000000 -0.0740984 0.0000000 2.4191609 0.0000000 -0.0513634 0.0000000 2.2113824 14 Al 2.2828272 0.0000000 0.0740984 0.0000000 2.4191609 0.0000000 0.0513634 0.0000000 2.2113824 15 Al 2.2828272 0.0000000 -0.0740984 0.0000000 2.4191609 0.0000000 -0.0513634 0.0000000 2.2113824 16 Al 2.2828272 0.0000000 0.0740984 0.0000000 2.4191609 0.0000000 0.0513634 0.0000000 2.2113824 17 H -0.9651045 0.0000000 -0.0772239 0.0000000 -1.1133689 0.0000000 -0.0368758 0.0000000 -1.0484207 18 H -0.9651045 0.0000000 0.0772239 0.0000000 -1.1133689 0.0000000 0.0368758 0.0000000 -1.0484207 19 H -0.9651045 0.0000000 -0.0772239 0.0000000 -1.1133689 0.0000000 -0.0368758 0.0000000 -1.0484207 20 H -0.9651045 0.0000000 0.0772239 0.0000000 -1.1133689 0.0000000 0.0368758 0.0000000 -1.0484207 21 O -2.1552489 0.0675869 0.0325716 0.0517099 -2.4121061 0.1222619 0.0527365 0.1684371 -2.0491712 22 O -2.1552489 -0.0675869 -0.0325716 -0.0517099 -2.4121061 0.1222619 -0.0527365 0.1684371 -2.0491712 23 O -2.1552489 -0.0675869 0.0325716 -0.0517099 -2.4121061 -0.1222619 0.0527365 -0.1684371 -2.0491712 24 O -2.1552489 0.0675869 -0.0325716 0.0517099 -2.4121061 -0.1222619 -0.0527365 -0.1684371 -2.0491712 25 O -2.1552489 0.0675869 0.0325716 0.0517099 -2.4121061 0.1222619 0.0527365 0.1684371 -2.0491712 26 O -2.1552489 -0.0675869 -0.0325716 -0.0517099 -2.4121061 0.1222619 -0.0527365 0.1684371 -2.0491712 27 O -2.1552489 -0.0675869 0.0325716 -0.0517099 -2.4121061 -0.1222619 0.0527365 -0.1684371 -2.0491712 28 O -2.1552489 0.0675869 -0.0325716 0.0517099 -2.4121061 -0.1222619 -0.0527365 -0.1684371 -2.0491712 29 O -2.2873203 0.0000000 0.1084218 0.0000000 -2.3207294 0.0000000 0.0336389 0.0000000 -2.2423354 30 O -2.2873203 0.0000000 -0.1084218 0.0000000 -2.3207294 0.0000000 -0.0336389 0.0000000 -2.2423354 31 O -2.2873203 0.0000000 0.1084218 0.0000000 -2.3207294 0.0000000 0.0336389 0.0000000 -2.2423354 32 O -2.2873203 0.0000000 -0.1084218 0.0000000 -2.3207294 0.0000000 -0.0336389 0.0000000 -2.2423354 33 O -2.4928798 0.0000000 -0.1018871 0.0000000 -2.1242067 0.0000000 -0.0992577 0.0000000 -2.2780851 34 O -2.4928798 0.0000000 0.1018871 0.0000000 -2.1242067 0.0000000 0.0992577 0.0000000 -2.2780851 35 O -2.4928798 0.0000000 -0.1018871 0.0000000 -2.1242067 0.0000000 -0.0992577 0.0000000 -2.2780851 36 O -2.4928798 0.0000000 0.1018871 0.0000000 -2.1242067 0.0000000 0.0992577 0.0000000 -2.2780851 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, 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 (xzx) 0.00000002 (xzx) 0.00000002 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 22:06:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:06:23]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.444570709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.165068559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.212628419999999 Atomic positions (fractional): 1 Ba 0.83448204889531 0.47433934139023 0.60034082677966 137.327 2 Ba 0.33448204889531 0.02566065860977 0.89965917322034 137.327 3 Ba 0.16551795110469 0.97433934139023 0.39965917322034 137.327 4 Ba 0.66551795110469 0.52566065860977 0.10034082677966 137.327 5 Ba 0.16551795110469 0.52566065860977 0.39965917322034 137.327 6 Ba 0.66551795110469 0.97433934139023 0.10034082677966 137.327 7 Ba 0.83448204889531 0.02566065860977 0.60034082677966 137.327 8 Ba 0.33448204889531 0.47433934139023 0.89965917322034 137.327 9 Ba 0.96462104776235 0.25000000000000 0.09865204465578 137.327 10 Ba 0.46462104776235 0.25000000000000 0.40134795534422 137.327 11 Ba 0.03537895223765 0.75000000000000 0.90134795534422 137.327 12 Ba 0.53537895223765 0.75000000000000 0.59865204465578 137.327 13 Al 0.60387446853872 0.25000000000000 0.81086061822954 26.982 14 Al 0.10387446853872 0.25000000000000 0.68913938177046 26.982 15 Al 0.39612553146128 0.75000000000000 0.18913938177046 26.982 16 Al 0.89612553146128 0.75000000000000 0.31086061822954 26.982 17 H 0.73097772167186 0.25000000000000 0.33950360907835 1.008 18 H 0.23097772167186 0.25000000000000 0.16049639092165 1.008 19 H 0.26902227832814 0.75000000000000 0.66049639092165 1.008 20 H 0.76902227832814 0.75000000000000 0.83950360907835 1.008 21 O 0.57258346507552 0.43578353779415 0.69463671528290 15.999 22 O 0.07258346507552 0.06421646220585 0.80536328471710 15.999 23 O 0.42741653492448 0.93578353779415 0.30536328471710 15.999 24 O 0.92741653492448 0.56421646220585 0.19463671528290 15.999 25 O 0.42741653492448 0.56421646220585 0.30536328471710 15.999 26 O 0.92741653492448 0.93578353779415 0.19463671528290 15.999 27 O 0.57258346507552 0.06421646220585 0.69463671528290 15.999 28 O 0.07258346507552 0.43578353779415 0.80536328471710 15.999 29 O 0.51151599868852 0.25000000000000 0.01909433892677 15.999 30 O 0.01151599868852 0.25000000000000 0.48090566107323 15.999 31 O 0.48848400131148 0.75000000000000 0.98090566107323 15.999 32 O 0.98848400131148 0.75000000000000 0.51909433892677 15.999 33 O 0.76948481148218 0.25000000000000 0.87125525232844 15.999 34 O 0.26948481148218 0.25000000000000 0.62874474767156 15.999 35 O 0.23051518851782 0.75000000000000 0.12874474767156 15.999 36 O 0.73051518851782 0.75000000000000 0.37125525232844 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.444570709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.330137119999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.425256839999998 Atomic positions (fractional): 1 Ba 0.83448204889531 0.23716967069511 0.30017041338983 137.327 > 1 2 Ba 0.83448204889531 0.73716967069511 0.30017041338983 137.327 > 1 3 Ba 0.83448204889531 0.23716967069511 0.80017041338983 137.327 > 1 4 Ba 0.83448204889531 0.73716967069511 0.80017041338983 137.327 > 1 5 Ba 0.33448204889531 0.01283032930489 0.44982958661017 137.327 > 5 6 Ba 0.33448204889531 0.51283032930489 0.44982958661017 137.327 > 5 7 Ba 0.33448204889531 0.01283032930489 0.94982958661017 137.327 > 5 8 Ba 0.33448204889531 0.51283032930489 0.94982958661017 137.327 > 5 9 Ba 0.16551795110469 0.48716967069512 0.19982958661017 137.327 > 9 10 Ba 0.16551795110469 0.98716967069511 0.19982958661017 137.327 > 9 11 Ba 0.16551795110469 0.48716967069512 0.69982958661017 137.327 > 9 12 Ba 0.16551795110469 0.98716967069511 0.69982958661017 137.327 > 9 13 Ba 0.66551795110469 0.26283032930488 0.05017041338983 137.327 > 13 14 Ba 0.66551795110469 0.76283032930489 0.05017041338983 137.327 > 13 15 Ba 0.66551795110469 0.26283032930488 0.55017041338983 137.327 > 13 16 Ba 0.66551795110469 0.76283032930489 0.55017041338983 137.327 > 13 17 Ba 0.16551795110469 0.26283032930488 0.19982958661017 137.327 > 17 18 Ba 0.16551795110469 0.76283032930489 0.19982958661017 137.327 > 17 19 Ba 0.16551795110469 0.26283032930488 0.69982958661017 137.327 > 17 20 Ba 0.16551795110469 0.76283032930489 0.69982958661017 137.327 > 17 21 Ba 0.66551795110469 0.48716967069512 0.05017041338983 137.327 > 21 22 Ba 0.66551795110469 0.98716967069511 0.05017041338983 137.327 > 21 23 Ba 0.66551795110469 0.48716967069512 0.55017041338983 137.327 > 21 24 Ba 0.66551795110469 0.98716967069511 0.55017041338983 137.327 > 21 25 Ba 0.83448204889531 0.01283032930489 0.30017041338983 137.327 > 25 26 Ba 0.83448204889531 0.51283032930489 0.30017041338983 137.327 > 25 27 Ba 0.83448204889531 0.01283032930489 0.80017041338983 137.327 > 25 28 Ba 0.83448204889531 0.51283032930489 0.80017041338983 137.327 > 25 29 Ba 0.33448204889531 0.23716967069511 0.44982958661017 137.327 > 29 30 Ba 0.33448204889531 0.73716967069511 0.44982958661017 137.327 > 29 31 Ba 0.33448204889531 0.23716967069511 0.94982958661017 137.327 > 29 32 Ba 0.33448204889531 0.73716967069511 0.94982958661017 137.327 > 29 33 Ba 0.96462104776235 0.12500000000000 0.04932602232789 137.327 > 33 34 Ba 0.96462104776235 0.62500000000000 0.04932602232789 137.327 > 33 35 Ba 0.96462104776235 0.12500000000000 0.54932602232789 137.327 > 33 36 Ba 0.96462104776235 0.62500000000000 0.54932602232789 137.327 > 33 37 Ba 0.46462104776235 0.12500000000000 0.20067397767211 137.327 > 37 38 Ba 0.46462104776235 0.62500000000000 0.20067397767211 137.327 > 37 39 Ba 0.46462104776235 0.12500000000000 0.70067397767211 137.327 > 37 40 Ba 0.46462104776235 0.62500000000000 0.70067397767211 137.327 > 37 41 Ba 0.03537895223765 0.37500000000000 0.45067397767211 137.327 > 41 42 Ba 0.03537895223765 0.87500000000000 0.45067397767211 137.327 > 41 43 Ba 0.03537895223765 0.37500000000000 0.95067397767211 137.327 > 41 44 Ba 0.03537895223765 0.87500000000000 0.95067397767211 137.327 > 41 45 Ba 0.53537895223765 0.37500000000000 0.29932602232789 137.327 > 45 46 Ba 0.53537895223765 0.87500000000000 0.29932602232789 137.327 > 45 47 Ba 0.53537895223765 0.37500000000000 0.79932602232789 137.327 > 45 48 Ba 0.53537895223765 0.87500000000000 0.79932602232789 137.327 > 45 49 Al 0.60387446853872 0.12500000000000 0.40543030911477 26.982 > 49 50 Al 0.60387446853872 0.62500000000000 0.40543030911477 26.982 > 49 51 Al 0.60387446853872 0.12500000000000 0.90543030911477 26.982 > 49 52 Al 0.60387446853872 0.62500000000000 0.90543030911477 26.982 > 49 53 Al 0.10387446853872 0.12500000000000 0.34456969088523 26.982 > 53 54 Al 0.10387446853872 0.62500000000000 0.34456969088523 26.982 > 53 55 Al 0.10387446853872 0.12500000000000 0.84456969088523 26.982 > 53 56 Al 0.10387446853872 0.62500000000000 0.84456969088523 26.982 > 53 57 Al 0.39612553146128 0.37500000000000 0.09456969088523 26.982 > 57 58 Al 0.39612553146128 0.87500000000000 0.09456969088523 26.982 > 57 59 Al 0.39612553146128 0.37500000000000 0.59456969088523 26.982 > 57 60 Al 0.39612553146128 0.87500000000000 0.59456969088523 26.982 > 57 61 Al 0.89612553146128 0.37500000000000 0.15543030911477 26.982 > 61 62 Al 0.89612553146128 0.87500000000000 0.15543030911477 26.982 > 61 63 Al 0.89612553146128 0.37500000000000 0.65543030911477 26.982 > 61 64 Al 0.89612553146128 0.87500000000000 0.65543030911477 26.982 > 61 65 H 0.73097772167186 0.12500000000000 0.16975180453917 1.008 > 65 66 H 0.73097772167186 0.62500000000000 0.16975180453917 1.008 > 65 67 H 0.73097772167186 0.12500000000000 0.66975180453917 1.008 > 65 68 H 0.73097772167186 0.62500000000000 0.66975180453917 1.008 > 65 69 H 0.23097772167186 0.12500000000000 0.08024819546083 1.008 > 69 70 H 0.23097772167186 0.62500000000000 0.08024819546083 1.008 > 69 71 H 0.23097772167186 0.12500000000000 0.58024819546083 1.008 > 69 72 H 0.23097772167186 0.62500000000000 0.58024819546083 1.008 > 69 73 H 0.26902227832814 0.37500000000000 0.33024819546083 1.008 > 73 74 H 0.26902227832814 0.87500000000000 0.33024819546083 1.008 > 73 75 H 0.26902227832814 0.37500000000000 0.83024819546083 1.008 > 73 76 H 0.26902227832814 0.87500000000000 0.83024819546083 1.008 > 73 77 H 0.76902227832814 0.37500000000000 0.41975180453917 1.008 > 77 78 H 0.76902227832814 0.87500000000000 0.41975180453917 1.008 > 77 79 H 0.76902227832814 0.37500000000000 0.91975180453917 1.008 > 77 80 H 0.76902227832814 0.87500000000000 0.91975180453917 1.008 > 77 81 O 0.57258346507552 0.21789176889707 0.34731835764145 15.999 > 81 82 O 0.57258346507552 0.71789176889707 0.34731835764145 15.999 > 81 83 O 0.57258346507552 0.21789176889707 0.84731835764145 15.999 > 81 84 O 0.57258346507552 0.71789176889707 0.84731835764145 15.999 > 81 85 O 0.07258346507552 0.03210823110293 0.40268164235855 15.999 > 85 86 O 0.07258346507552 0.53210823110293 0.40268164235855 15.999 > 85 87 O 0.07258346507552 0.03210823110293 0.90268164235855 15.999 > 85 88 O 0.07258346507552 0.53210823110293 0.90268164235855 15.999 > 85 89 O 0.42741653492448 0.46789176889707 0.15268164235855 15.999 > 89 90 O 0.42741653492448 0.96789176889707 0.15268164235855 15.999 > 89 91 O 0.42741653492448 0.46789176889707 0.65268164235855 15.999 > 89 92 O 0.42741653492448 0.96789176889707 0.65268164235855 15.999 > 89 93 O 0.92741653492448 0.28210823110293 0.09731835764145 15.999 > 93 94 O 0.92741653492448 0.78210823110293 0.09731835764145 15.999 > 93 95 O 0.92741653492448 0.28210823110293 0.59731835764145 15.999 > 93 96 O 0.92741653492448 0.78210823110293 0.59731835764145 15.999 > 93 97 O 0.42741653492448 0.28210823110293 0.15268164235855 15.999 > 97 98 O 0.42741653492448 0.78210823110293 0.15268164235855 15.999 > 97 99 O 0.42741653492448 0.28210823110293 0.65268164235855 15.999 > 97 100 O 0.42741653492448 0.78210823110293 0.65268164235855 15.999 > 97 101 O 0.92741653492448 0.46789176889707 0.09731835764145 15.999 > 101 102 O 0.92741653492448 0.96789176889707 0.09731835764145 15.999 > 101 103 O 0.92741653492448 0.46789176889707 0.59731835764145 15.999 > 101 104 O 0.92741653492448 0.96789176889707 0.59731835764145 15.999 > 101 105 O 0.57258346507552 0.03210823110293 0.34731835764145 15.999 > 105 106 O 0.57258346507552 0.53210823110293 0.34731835764145 15.999 > 105 107 O 0.57258346507552 0.03210823110293 0.84731835764145 15.999 > 105 108 O 0.57258346507552 0.53210823110293 0.84731835764145 15.999 > 105 109 O 0.07258346507552 0.21789176889707 0.40268164235855 15.999 > 109 110 O 0.07258346507552 0.71789176889707 0.40268164235855 15.999 > 109 111 O 0.07258346507552 0.21789176889707 0.90268164235855 15.999 > 109 112 O 0.07258346507552 0.71789176889707 0.90268164235855 15.999 > 109 113 O 0.51151599868852 0.12500000000000 0.00954716946338 15.999 > 113 114 O 0.51151599868852 0.62500000000000 0.00954716946338 15.999 > 113 115 O 0.51151599868852 0.12500000000000 0.50954716946338 15.999 > 113 116 O 0.51151599868852 0.62500000000000 0.50954716946338 15.999 > 113 117 O 0.01151599868852 0.12500000000000 0.24045283053662 15.999 > 117 118 O 0.01151599868852 0.62500000000000 0.24045283053662 15.999 > 117 119 O 0.01151599868852 0.12500000000000 0.74045283053662 15.999 > 117 120 O 0.01151599868852 0.62500000000000 0.74045283053662 15.999 > 117 121 O 0.48848400131148 0.37500000000000 0.49045283053662 15.999 > 121 122 O 0.48848400131148 0.87500000000000 0.49045283053662 15.999 > 121 123 O 0.48848400131148 0.37500000000000 0.99045283053662 15.999 > 121 124 O 0.48848400131148 0.87500000000000 0.99045283053662 15.999 > 121 125 O 0.98848400131148 0.37500000000000 0.25954716946338 15.999 > 125 126 O 0.98848400131148 0.87500000000000 0.25954716946338 15.999 > 125 127 O 0.98848400131148 0.37500000000000 0.75954716946338 15.999 > 125 128 O 0.98848400131148 0.87500000000000 0.75954716946338 15.999 > 125 129 O 0.76948481148218 0.12500000000000 0.43562762616422 15.999 > 129 130 O 0.76948481148218 0.62500000000000 0.43562762616422 15.999 > 129 131 O 0.76948481148218 0.12500000000000 0.93562762616422 15.999 > 129 132 O 0.76948481148218 0.62500000000000 0.93562762616422 15.999 > 129 133 O 0.26948481148218 0.12500000000000 0.31437237383578 15.999 > 133 134 O 0.26948481148218 0.62500000000000 0.31437237383578 15.999 > 133 135 O 0.26948481148218 0.12500000000000 0.81437237383578 15.999 > 133 136 O 0.26948481148218 0.62500000000000 0.81437237383578 15.999 > 133 137 O 0.23051518851782 0.37500000000000 0.06437237383578 15.999 > 137 138 O 0.23051518851782 0.87500000000000 0.06437237383578 15.999 > 137 139 O 0.23051518851782 0.37500000000000 0.56437237383578 15.999 > 137 140 O 0.23051518851782 0.87500000000000 0.56437237383578 15.999 > 137 141 O 0.73051518851782 0.37500000000000 0.18562762616422 15.999 > 141 142 O 0.73051518851782 0.87500000000000 0.18562762616422 15.999 > 141 143 O 0.73051518851782 0.37500000000000 0.68562762616422 15.999 > 141 144 O 0.73051518851782 0.87500000000000 0.68562762616422 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0960018 0.0000000 0.0000000 0.0000000 4.1245800 0.0000000 0.0000000 0.0000000 4.0143469 -------------------------- Born effective charges -------------------------- 1 Ba 2.7355577 -0.0238785 -0.1705539 0.0057907 2.6036093 -0.2678715 -0.1953078 -0.2430287 2.3270691 2 Ba 2.7355577 0.0238785 0.1705539 -0.0057907 2.6036093 -0.2678715 0.1953078 -0.2430287 2.3270691 3 Ba 2.7355577 0.0238785 -0.1705539 -0.0057907 2.6036093 0.2678715 -0.1953078 0.2430287 2.3270691 4 Ba 2.7355577 -0.0238785 0.1705539 0.0057907 2.6036093 0.2678715 0.1953078 0.2430287 2.3270691 5 Ba 2.7355577 -0.0238785 -0.1705539 0.0057907 2.6036093 -0.2678715 -0.1953078 -0.2430287 2.3270691 6 Ba 2.7355577 0.0238785 0.1705539 -0.0057907 2.6036093 -0.2678715 0.1953078 -0.2430287 2.3270691 7 Ba 2.7355577 0.0238785 -0.1705539 -0.0057907 2.6036093 0.2678715 -0.1953078 0.2430287 2.3270691 8 Ba 2.7355577 -0.0238785 0.1705539 0.0057907 2.6036093 0.2678715 0.1953078 0.2430287 2.3270691 9 Ba 2.3018598 0.0000000 0.0558268 0.0000000 2.7561377 0.0000000 0.0981694 0.0000000 2.8016629 10 Ba 2.3018598 0.0000000 -0.0558268 0.0000000 2.7561377 0.0000000 -0.0981694 0.0000000 2.8016629 11 Ba 2.3018598 0.0000000 0.0558268 0.0000000 2.7561377 0.0000000 0.0981694 0.0000000 2.8016629 12 Ba 2.3018598 0.0000000 -0.0558268 0.0000000 2.7561377 0.0000000 -0.0981694 0.0000000 2.8016629 13 Al 2.2828272 0.0000000 -0.0740984 0.0000000 2.4191609 0.0000000 -0.0513634 0.0000000 2.2113824 14 Al 2.2828272 0.0000000 0.0740984 0.0000000 2.4191609 0.0000000 0.0513634 0.0000000 2.2113824 15 Al 2.2828272 0.0000000 -0.0740984 0.0000000 2.4191609 0.0000000 -0.0513634 0.0000000 2.2113824 16 Al 2.2828272 0.0000000 0.0740984 0.0000000 2.4191609 0.0000000 0.0513634 0.0000000 2.2113824 17 H -0.9651045 0.0000000 -0.0772239 0.0000000 -1.1133689 0.0000000 -0.0368758 0.0000000 -1.0484207 18 H -0.9651045 0.0000000 0.0772239 0.0000000 -1.1133689 0.0000000 0.0368758 0.0000000 -1.0484207 19 H -0.9651045 0.0000000 -0.0772239 0.0000000 -1.1133689 0.0000000 -0.0368758 0.0000000 -1.0484207 20 H -0.9651045 0.0000000 0.0772239 0.0000000 -1.1133689 0.0000000 0.0368758 0.0000000 -1.0484207 21 O -2.1552489 0.0675869 0.0325716 0.0517099 -2.4121061 0.1222619 0.0527365 0.1684371 -2.0491712 22 O -2.1552489 -0.0675869 -0.0325716 -0.0517099 -2.4121061 0.1222619 -0.0527365 0.1684371 -2.0491712 23 O -2.1552489 -0.0675869 0.0325716 -0.0517099 -2.4121061 -0.1222619 0.0527365 -0.1684371 -2.0491712 24 O -2.1552489 0.0675869 -0.0325716 0.0517099 -2.4121061 -0.1222619 -0.0527365 -0.1684371 -2.0491712 25 O -2.1552489 0.0675869 0.0325716 0.0517099 -2.4121061 0.1222619 0.0527365 0.1684371 -2.0491712 26 O -2.1552489 -0.0675869 -0.0325716 -0.0517099 -2.4121061 0.1222619 -0.0527365 0.1684371 -2.0491712 27 O -2.1552489 -0.0675869 0.0325716 -0.0517099 -2.4121061 -0.1222619 0.0527365 -0.1684371 -2.0491712 28 O -2.1552489 0.0675869 -0.0325716 0.0517099 -2.4121061 -0.1222619 -0.0527365 -0.1684371 -2.0491712 29 O -2.2873203 0.0000000 0.1084218 0.0000000 -2.3207294 0.0000000 0.0336389 0.0000000 -2.2423354 30 O -2.2873203 0.0000000 -0.1084218 0.0000000 -2.3207294 0.0000000 -0.0336389 0.0000000 -2.2423354 31 O -2.2873203 0.0000000 0.1084218 0.0000000 -2.3207294 0.0000000 0.0336389 0.0000000 -2.2423354 32 O -2.2873203 0.0000000 -0.1084218 0.0000000 -2.3207294 0.0000000 -0.0336389 0.0000000 -2.2423354 33 O -2.4928798 0.0000000 -0.1018871 0.0000000 -2.1242067 0.0000000 -0.0992577 0.0000000 -2.2780851 34 O -2.4928798 0.0000000 0.1018871 0.0000000 -2.1242067 0.0000000 0.0992577 0.0000000 -2.2780851 35 O -2.4928798 0.0000000 -0.1018871 0.0000000 -2.1242067 0.0000000 -0.0992577 0.0000000 -2.2780851 36 O -2.4928798 0.0000000 0.1018871 0.0000000 -2.1242067 0.0000000 0.0992577 0.0000000 -2.2780851 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzx) 0.00000002 (xzx) 0.00000002 (xxz) 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 ... [ 5 6 7 ] 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: 0.49, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.419 ( 0.000 0.000 0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.535 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.684 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.206 ( 0.000 0.000 0.000) 0.000 6.300 ( 0.000 0.000 0.000) 0.000 6.426 ( 0.000 0.000 0.000) 0.000 6.505 ( 0.000 0.000 0.000) 0.000 6.616 ( 0.000 0.000 0.000) 0.000 6.671 ( 0.000 0.000 0.000) 0.000 8.523 ( 0.000 0.000 0.000) 0.000 8.551 ( 0.000 0.000 0.000) 0.000 8.676 ( 0.000 0.000 0.000) 0.000 8.785 ( 0.000 0.000 0.000) 0.000 8.856 ( 0.000 0.000 0.000) 0.000 9.393 ( 0.000 0.000 0.000) 0.000 9.626 ( 0.000 0.000 0.000) 0.000 10.046 ( 0.000 0.000 0.000) 0.000 11.298 ( 0.000 0.000 0.000) 0.000 11.460 ( 0.000 0.000 0.000) 0.000 11.487 ( 0.000 0.000 0.000) 0.000 11.567 ( 0.000 0.000 0.000) 0.000 11.730 ( 0.000 0.000 0.000) 0.000 11.878 ( 0.000 0.000 0.000) 0.000 11.914 ( 0.000 0.000 0.000) 0.000 12.225 ( 0.000 0.000 0.000) 0.000 12.231 ( 0.000 0.000 0.000) 0.000 12.260 ( 0.000 0.000 0.000) 0.000 12.605 ( 0.000 0.000 0.000) 0.000 13.133 ( 0.000 0.000 0.000) 0.000 17.232 ( 0.000 0.000 0.000) 0.000 17.310 ( 0.000 0.000 0.000) 0.000 18.748 ( 0.000 0.000 0.000) 0.000 19.146 ( 0.000 0.000 0.000) 0.000 19.214 ( 0.000 0.000 0.000) 0.000 19.515 ( 0.000 0.000 0.000) 0.000 19.838 ( 0.000 0.000 0.000) 0.000 19.877 ( 0.000 0.000 0.000) 0.000 19.906 ( 0.000 0.000 0.000) 0.000 19.942 ( 0.000 0.000 0.000) 0.000 20.058 ( 0.000 0.000 0.000) 0.000 20.130 ( 0.000 0.000 0.000) 0.000 20.245 ( 0.000 0.000 0.000) 0.000 20.350 ( 0.000 0.000 0.000) 0.000 20.431 ( 0.000 0.000 0.000) 0.000 20.446 ( 0.000 0.000 0.000) 0.000 20.878 ( 0.000 0.000 0.000) 0.000 20.998 ( 0.000 0.000 0.000) 0.000 21.344 ( 0.000 0.000 0.000) 0.000 21.630 ( 0.000 0.000 0.000) 0.000 22.069 ( 0.000 0.000 0.000) 0.000 22.158 ( 0.000 0.000 0.000) 0.000 22.221 ( 0.000 0.000 0.000) 0.000 22.378 ( 0.000 0.000 0.000) 0.000 22.868 ( 0.000 0.000 0.000) 0.000 22.930 ( 0.000 0.000 0.000) 0.000 22.965 ( 0.000 0.000 0.000) 0.000 24.487 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 26.627 0.000 0.000) 26.627 0.519 ( 26.833 0.000 0.000) 26.833 0.894 ( 45.803 0.000 0.000) 45.803 1.796 ( -11.447 0.000 0.000) 11.447 1.841 ( -16.458 0.000 0.000) 16.458 1.856 ( -0.120 0.000 0.000) 0.120 2.099 ( -9.563 0.000 0.000) 9.563 2.173 ( -2.332 0.000 0.000) 2.332 2.322 ( 3.833 0.000 0.000) 3.833 2.345 ( 4.523 0.000 0.000) 4.523 2.378 ( -2.582 0.000 0.000) 2.582 2.473 ( 7.814 0.000 0.000) 7.814 2.483 ( -2.491 0.000 0.000) 2.491 2.543 ( -4.708 0.000 0.000) 4.708 2.581 ( 2.305 0.000 0.000) 2.305 2.694 ( 1.753 0.000 0.000) 1.753 2.727 ( 7.664 0.000 0.000) 7.664 2.818 ( -3.578 0.000 0.000) 3.578 2.862 ( -7.359 0.000 0.000) 7.359 2.911 ( 4.261 0.000 0.000) 4.261 3.043 ( 0.855 0.000 0.000) 0.855 3.052 ( -3.980 0.000 0.000) 3.980 3.053 ( -3.974 0.000 0.000) 3.974 3.113 ( -3.161 0.000 0.000) 3.161 3.158 ( -2.094 0.000 0.000) 2.094 3.165 ( -2.249 0.000 0.000) 2.249 3.384 ( 5.614 0.000 0.000) 5.614 3.398 ( 7.124 0.000 0.000) 7.124 3.492 ( 6.873 0.000 0.000) 6.873 3.531 ( -1.006 0.000 0.000) 1.006 3.570 ( -12.025 0.000 0.000) 12.025 3.665 ( -0.578 0.000 0.000) 0.578 3.711 ( -3.710 0.000 0.000) 3.710 3.749 ( 3.814 0.000 0.000) 3.814 3.840 ( 10.381 0.000 0.000) 10.381 4.280 ( 11.866 0.000 0.000) 11.866 4.438 ( 1.422 0.000 0.000) 1.422 4.471 ( -1.812 0.000 0.000) 1.812 4.542 ( -1.965 0.000 0.000) 1.965 4.707 ( -6.730 0.000 0.000) 6.730 4.718 ( 3.368 0.000 0.000) 3.368 4.931 ( 3.153 0.000 0.000) 3.153 4.983 ( -1.396 0.000 0.000) 1.396 5.058 ( 2.327 0.000 0.000) 2.327 5.342 ( 1.998 0.000 0.000) 1.998 5.477 ( -6.118 0.000 0.000) 6.118 5.485 ( -1.293 0.000 0.000) 1.293 5.514 ( -16.115 0.000 0.000) 16.115 5.539 ( 4.100 0.000 0.000) 4.100 5.709 ( 2.140 0.000 0.000) 2.140 5.848 ( 2.868 0.000 0.000) 2.868 5.918 ( -1.161 0.000 0.000) 1.161 6.103 ( -11.033 0.000 0.000) 11.033 6.163 ( 6.784 0.000 0.000) 6.784 6.261 ( -11.581 0.000 0.000) 11.581 6.300 ( -0.069 0.000 0.000) 0.069 6.444 ( 1.867 0.000 0.000) 1.867 6.600 ( -1.620 0.000 0.000) 1.620 6.977 ( 19.262 0.000 0.000) 19.262 7.853 ( -7.905 0.000 0.000) 7.905 8.509 ( -2.051 0.000 0.000) 2.051 8.518 ( -0.522 0.000 0.000) 0.522 8.803 ( 10.679 0.000 0.000) 10.679 8.810 ( 4.702 0.000 0.000) 4.702 9.022 ( 14.261 0.000 0.000) 14.261 9.331 ( -6.328 0.000 0.000) 6.328 9.633 ( -11.747 0.000 0.000) 11.747 9.954 ( -9.423 0.000 0.000) 9.423 11.328 ( 2.660 0.000 0.000) 2.660 11.451 ( -0.847 0.000 0.000) 0.847 11.519 ( 3.240 0.000 0.000) 3.240 11.583 ( 1.639 0.000 0.000) 1.639 11.836 ( -6.357 0.000 0.000) 6.357 11.858 ( -3.199 0.000 0.000) 3.199 11.946 ( 3.328 0.000 0.000) 3.328 12.205 ( -2.613 0.000 0.000) 2.613 12.334 ( 6.101 0.000 0.000) 6.101 12.589 ( -1.715 0.000 0.000) 1.715 12.745 ( 3.545 0.000 0.000) 3.545 13.098 ( -3.693 0.000 0.000) 3.693 17.240 ( 0.756 0.000 0.000) 0.756 17.302 ( -0.743 0.000 0.000) 0.743 18.807 ( 5.725 0.000 0.000) 5.725 19.125 ( -2.189 0.000 0.000) 2.189 19.348 ( -0.251 0.000 0.000) 0.251 19.491 ( -2.367 0.000 0.000) 2.367 19.850 ( -1.440 0.000 0.000) 1.440 19.911 ( 0.495 0.000 0.000) 0.495 19.938 ( 1.830 0.000 0.000) 1.830 19.940 ( -0.216 0.000 0.000) 0.216 19.985 ( -5.908 0.000 0.000) 5.908 20.087 ( -3.687 0.000 0.000) 3.687 20.352 ( 10.076 0.000 0.000) 10.076 20.489 ( 5.957 0.000 0.000) 5.957 20.538 ( 6.971 0.000 0.000) 6.971 20.875 ( -0.221 0.000 0.000) 0.221 20.932 ( -5.586 0.000 0.000) 5.586 21.010 ( -1.057 0.000 0.000) 1.057 21.583 ( -1.378 0.000 0.000) 1.378 21.978 ( 11.793 0.000 0.000) 11.793 22.003 ( -6.692 0.000 0.000) 6.692 22.159 ( 0.116 0.000 0.000) 0.116 22.201 ( -1.509 0.000 0.000) 1.509 22.440 ( 5.789 0.000 0.000) 5.789 22.769 ( -9.834 0.000 0.000) 9.834 22.877 ( -5.280 0.000 0.000) 5.280 24.390 ( 1.427 0.000 0.000) 1.427 24.481 ( -0.677 0.000 0.000) 0.677 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 25.072 0.000 0.000) 25.072 1.021 ( 25.321 0.000 0.000) 25.321 1.465 ( -21.517 0.000 0.000) 21.517 1.473 ( -21.259 0.000 0.000) 21.259 1.739 ( 41.001 0.000 0.000) 41.001 1.867 ( 1.670 0.000 0.000) 1.670 1.936 ( -5.977 0.000 0.000) 5.977 2.204 ( 3.958 0.000 0.000) 3.958 2.298 ( -5.260 0.000 0.000) 5.260 2.396 ( 3.912 0.000 0.000) 3.912 2.407 ( 2.281 0.000 0.000) 2.281 2.424 ( -15.098 0.000 0.000) 15.098 2.464 ( -16.437 0.000 0.000) 16.437 2.467 ( -3.505 0.000 0.000) 3.505 2.618 ( 6.363 0.000 0.000) 6.363 2.662 ( 1.718 0.000 0.000) 1.718 2.697 ( -1.764 0.000 0.000) 1.764 2.735 ( -4.583 0.000 0.000) 4.583 2.854 ( 5.659 0.000 0.000) 5.659 2.958 ( -5.401 0.000 0.000) 5.401 2.983 ( 2.549 0.000 0.000) 2.549 3.014 ( -1.142 0.000 0.000) 1.142 3.069 ( 1.904 0.000 0.000) 1.904 3.091 ( 0.506 0.000 0.000) 0.506 3.112 ( -2.477 0.000 0.000) 2.477 3.113 ( -1.808 0.000 0.000) 1.808 3.465 ( -0.089 0.000 0.000) 0.089 3.487 ( -0.194 0.000 0.000) 0.194 3.503 ( 6.319 0.000 0.000) 6.319 3.518 ( 2.596 0.000 0.000) 2.596 3.580 ( -1.296 0.000 0.000) 1.296 3.610 ( -4.561 0.000 0.000) 4.561 3.705 ( 5.099 0.000 0.000) 5.099 3.792 ( -1.344 0.000 0.000) 1.344 4.131 ( 18.110 0.000 0.000) 18.110 4.436 ( 4.321 0.000 0.000) 4.321 4.450 ( -11.655 0.000 0.000) 11.655 4.462 ( 0.459 0.000 0.000) 0.459 4.476 ( 2.495 0.000 0.000) 2.495 4.543 ( -6.258 0.000 0.000) 6.258 4.816 ( 6.813 0.000 0.000) 6.813 4.933 ( -4.290 0.000 0.000) 4.290 5.027 ( 7.139 0.000 0.000) 7.139 5.131 ( 5.886 0.000 0.000) 5.886 5.219 ( -13.147 0.000 0.000) 13.147 5.303 ( -11.029 0.000 0.000) 11.029 5.393 ( 3.004 0.000 0.000) 3.004 5.448 ( -2.539 0.000 0.000) 2.539 5.647 ( 6.625 0.000 0.000) 6.625 5.738 ( -0.645 0.000 0.000) 0.645 5.870 ( -1.375 0.000 0.000) 1.375 5.895 ( -6.965 0.000 0.000) 6.965 5.948 ( 5.486 0.000 0.000) 5.486 6.083 ( -8.222 0.000 0.000) 8.222 6.258 ( 3.138 0.000 0.000) 3.138 6.293 ( -0.833 0.000 0.000) 0.833 6.494 ( 3.120 0.000 0.000) 3.120 6.555 ( -2.991 0.000 0.000) 2.991 7.335 ( 17.668 0.000 0.000) 17.668 7.641 ( -13.897 0.000 0.000) 13.897 8.492 ( 0.109 0.000 0.000) 0.109 8.504 ( -0.841 0.000 0.000) 0.841 8.960 ( 10.187 0.000 0.000) 10.187 9.051 ( 14.871 0.000 0.000) 14.871 9.165 ( -10.391 0.000 0.000) 10.391 9.349 ( 18.788 0.000 0.000) 18.788 9.354 ( -16.147 0.000 0.000) 16.147 9.699 ( -16.679 0.000 0.000) 16.679 11.382 ( 2.743 0.000 0.000) 2.743 11.426 ( -1.774 0.000 0.000) 1.774 11.612 ( 6.436 0.000 0.000) 6.436 11.631 ( 3.464 0.000 0.000) 3.464 11.717 ( -5.538 0.000 0.000) 5.538 11.751 ( -7.304 0.000 0.000) 7.304 12.034 ( 5.347 0.000 0.000) 5.347 12.134 ( -4.703 0.000 0.000) 4.703 12.450 ( 5.522 0.000 0.000) 5.522 12.538 ( -3.609 0.000 0.000) 3.609 12.854 ( 7.297 0.000 0.000) 7.297 12.995 ( -6.796 0.000 0.000) 6.796 17.259 ( 1.215 0.000 0.000) 1.215 17.283 ( -1.207 0.000 0.000) 1.207 18.939 ( 7.266 0.000 0.000) 7.266 19.059 ( -4.886 0.000 0.000) 4.886 19.367 ( 2.349 0.000 0.000) 2.349 19.430 ( -3.747 0.000 0.000) 3.747 19.839 ( 0.617 0.000 0.000) 0.617 19.883 ( -4.061 0.000 0.000) 4.061 19.923 ( 0.652 0.000 0.000) 0.652 19.934 ( -0.480 0.000 0.000) 0.480 19.968 ( 1.731 0.000 0.000) 1.731 20.016 ( -3.320 0.000 0.000) 3.320 20.555 ( 8.947 0.000 0.000) 8.947 20.626 ( 5.402 0.000 0.000) 5.402 20.642 ( 4.345 0.000 0.000) 4.345 20.796 ( -8.182 0.000 0.000) 8.182 20.886 ( 2.265 0.000 0.000) 2.265 20.959 ( -4.103 0.000 0.000) 4.103 21.640 ( 7.373 0.000 0.000) 7.373 21.828 ( -10.773 0.000 0.000) 10.773 22.164 ( 0.396 0.000 0.000) 0.396 22.176 ( -0.947 0.000 0.000) 0.947 22.235 ( 14.650 0.000 0.000) 14.650 22.523 ( -14.820 0.000 0.000) 14.820 22.579 ( 8.306 0.000 0.000) 8.306 22.743 ( -8.302 0.000 0.000) 8.302 24.424 ( 2.005 0.000 0.000) 2.005 24.460 ( -1.559 0.000 0.000) 1.559 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 25.777 0.000) 25.777 0.578 ( 0.000 27.801 0.000) 27.801 1.022 ( 0.000 47.840 0.000) 47.840 1.882 ( 0.000 2.089 0.000) 2.089 1.893 ( 0.000 -1.469 0.000) 1.469 2.029 ( 0.000 -1.187 0.000) 1.187 2.195 ( 0.000 -2.761 0.000) 2.761 2.209 ( 0.000 -2.285 0.000) 2.285 2.275 ( 0.000 0.903 0.000) 0.903 2.277 ( 0.000 -11.637 0.000) 11.637 2.297 ( 0.000 2.985 0.000) 2.985 2.378 ( 0.000 -0.223 0.000) 0.223 2.579 ( 0.000 3.507 0.000) 3.507 2.586 ( 0.000 4.707 0.000) 4.707 2.587 ( 0.000 -3.130 0.000) 3.130 2.628 ( 0.000 1.261 0.000) 1.261 2.642 ( 0.000 0.868 0.000) 0.868 2.900 ( 0.000 2.193 0.000) 2.193 2.921 ( 0.000 0.811 0.000) 0.811 2.948 ( 0.000 6.762 0.000) 6.762 2.970 ( 0.000 -2.852 0.000) 2.852 3.044 ( 0.000 -4.571 0.000) 4.571 3.068 ( 0.000 -5.199 0.000) 5.199 3.138 ( 0.000 -2.431 0.000) 2.431 3.190 ( 0.000 5.724 0.000) 5.724 3.248 ( 0.000 3.808 0.000) 3.808 3.360 ( 0.000 -4.744 0.000) 4.744 3.379 ( 0.000 3.322 0.000) 3.322 3.398 ( 0.000 4.584 0.000) 4.584 3.536 ( 0.000 1.813 0.000) 1.813 3.574 ( 0.000 -0.969 0.000) 0.969 3.602 ( 0.000 1.241 0.000) 1.241 3.712 ( 0.000 -2.849 0.000) 2.849 3.769 ( 0.000 3.129 0.000) 3.129 3.948 ( 0.000 5.712 0.000) 5.712 4.117 ( 0.000 5.138 0.000) 5.138 4.238 ( 0.000 -10.833 0.000) 10.833 4.464 ( 0.000 2.318 0.000) 2.318 4.525 ( 0.000 -2.198 0.000) 2.198 4.663 ( 0.000 -1.896 0.000) 1.896 4.804 ( 0.000 5.759 0.000) 5.759 4.831 ( 0.000 5.370 0.000) 5.370 4.906 ( 0.000 1.551 0.000) 1.551 4.994 ( 0.000 0.023 0.000) 0.023 5.334 ( 0.000 -8.893 0.000) 8.893 5.418 ( 0.000 -1.337 0.000) 1.337 5.505 ( 0.000 -1.521 0.000) 1.521 5.564 ( 0.000 -6.411 0.000) 6.411 5.624 ( 0.000 1.680 0.000) 1.680 5.703 ( 0.000 1.849 0.000) 1.849 5.756 ( 0.000 0.900 0.000) 0.900 5.787 ( 0.000 -2.955 0.000) 2.955 5.911 ( 0.000 -2.121 0.000) 2.121 6.124 ( 0.000 -9.722 0.000) 9.722 6.170 ( 0.000 -6.779 0.000) 6.779 6.226 ( 0.000 -13.573 0.000) 13.573 6.647 ( 0.000 9.830 0.000) 9.830 6.743 ( 0.000 12.137 0.000) 12.137 6.810 ( 0.000 8.125 0.000) 8.125 8.061 ( 0.000 -12.166 0.000) 12.166 8.555 ( 0.000 0.351 0.000) 0.351 8.647 ( 0.000 -2.377 0.000) 2.377 8.698 ( 0.000 12.343 0.000) 12.343 8.856 ( 0.000 0.010 0.000) 0.010 8.878 ( 0.000 -0.029 0.000) 0.029 9.477 ( 0.000 7.955 0.000) 7.955 9.574 ( 0.000 -5.034 0.000) 5.034 10.097 ( 0.000 3.696 0.000) 3.696 11.341 ( 0.000 4.057 0.000) 4.057 11.432 ( 0.000 -2.193 0.000) 2.193 11.482 ( 0.000 -0.317 0.000) 0.317 11.718 ( 0.000 -1.258 0.000) 1.258 11.854 ( 0.000 -4.637 0.000) 4.637 11.889 ( 0.000 1.081 0.000) 1.081 12.142 ( 0.000 5.625 0.000) 5.625 12.186 ( 0.000 -3.621 0.000) 3.621 12.193 ( 0.000 -6.847 0.000) 6.847 12.315 ( 0.000 6.990 0.000) 6.990 12.595 ( 0.000 -1.135 0.000) 1.135 13.002 ( 0.000 -10.585 0.000) 10.585 17.580 ( 0.000 24.304 0.000) 24.304 18.767 ( 0.000 2.186 0.000) 2.186 19.184 ( 0.000 4.717 0.000) 4.717 19.189 ( 0.000 -2.487 0.000) 2.487 19.220 ( 0.000 6.598 0.000) 6.598 19.501 ( 0.000 -1.895 0.000) 1.895 19.734 ( 0.000 -7.503 0.000) 7.503 19.781 ( 0.000 -10.884 0.000) 10.884 19.903 ( 0.000 2.410 0.000) 2.410 20.005 ( 0.000 3.490 0.000) 3.490 20.080 ( 0.000 2.176 0.000) 2.176 20.151 ( 0.000 1.288 0.000) 1.288 20.258 ( 0.000 1.220 0.000) 1.220 20.350 ( 0.000 -0.077 0.000) 0.077 20.425 ( 0.000 -0.559 0.000) 0.559 20.452 ( 0.000 0.384 0.000) 0.384 20.875 ( 0.000 0.081 0.000) 0.081 20.977 ( 0.000 -1.896 0.000) 1.896 21.231 ( 0.000 -9.393 0.000) 9.393 21.702 ( 0.000 7.084 0.000) 7.084 21.787 ( 0.000 -18.639 0.000) 18.639 22.241 ( 0.000 -7.806 0.000) 7.806 22.348 ( 0.000 4.039 0.000) 4.039 22.860 ( 0.000 -9.075 0.000) 9.075 23.092 ( 0.000 13.273 0.000) 13.273 23.139 ( 0.000 20.467 0.000) 20.467 24.034 ( 0.000 -3.463 0.000) 3.463 24.421 ( 0.000 -6.268 0.000) 6.268 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 17.866 17.647 0.000) 25.112 0.761 ( 16.684 19.826 0.000) 25.912 1.341 ( 28.718 34.673 0.000) 45.022 1.815 ( -9.167 1.062 0.000) 9.229 1.858 ( -11.667 1.612 0.000) 11.778 1.885 ( -2.870 2.642 0.000) 3.901 2.074 ( -9.056 -2.238 0.000) 9.328 2.196 ( -2.842 2.082 0.000) 3.523 2.246 ( -0.759 -10.108 0.000) 10.137 2.268 ( 2.425 -4.561 0.000) 5.166 2.380 ( 3.819 1.097 0.000) 3.973 2.433 ( 4.891 -2.884 0.000) 5.679 2.537 ( -2.255 4.352 0.000) 4.901 2.546 ( -4.223 0.035 0.000) 4.223 2.623 ( 2.598 2.894 0.000) 3.889 2.655 ( 1.691 -2.094 0.000) 2.691 2.719 ( 5.144 0.482 0.000) 5.167 2.865 ( -7.299 1.028 0.000) 7.371 2.923 ( 0.860 -1.267 0.000) 1.531 2.939 ( 0.138 4.923 0.000) 4.925 2.964 ( -0.475 -3.205 0.000) 3.240 2.976 ( -0.615 0.551 0.000) 0.826 3.090 ( -0.514 -0.227 0.000) 0.561 3.144 ( -4.080 6.711 0.000) 7.854 3.224 ( 4.751 -2.067 0.000) 5.181 3.260 ( 0.116 4.870 0.000) 4.872 3.382 ( 0.975 5.721 0.000) 5.804 3.430 ( 5.810 -5.393 0.000) 7.927 3.459 ( 1.431 0.059 0.000) 1.432 3.494 ( -8.392 -1.491 0.000) 8.524 3.527 ( 3.257 2.378 0.000) 4.033 3.663 ( -2.200 -2.096 0.000) 3.038 3.701 ( 5.252 -2.567 0.000) 5.846 3.781 ( -6.566 6.323 0.000) 9.115 3.881 ( 9.382 2.398 0.000) 9.683 4.259 ( 0.002 -14.940 0.000) 14.940 4.280 ( 8.464 1.158 0.000) 8.543 4.489 ( 2.561 2.775 0.000) 3.776 4.584 ( 1.858 0.785 0.000) 2.017 4.693 ( 3.302 -1.958 0.000) 3.839 4.773 ( -5.941 5.011 0.000) 7.773 4.886 ( 6.734 -2.981 0.000) 7.365 4.929 ( 1.966 0.502 0.000) 2.029 4.981 ( -0.959 0.262 0.000) 0.994 5.303 ( -3.647 -8.568 0.000) 9.312 5.393 ( -1.262 -1.585 0.000) 2.026 5.437 ( -9.159 -3.526 0.000) 9.814 5.574 ( 3.328 1.317 0.000) 3.579 5.596 ( -2.882 2.244 0.000) 3.653 5.713 ( 0.970 0.534 0.000) 1.107 5.812 ( 2.466 -3.172 0.000) 4.018 5.868 ( 2.598 -6.357 0.000) 6.868 5.947 ( 8.671 -5.778 0.000) 10.420 6.045 ( -7.818 -6.168 0.000) 9.958 6.130 ( -4.793 -7.733 0.000) 9.098 6.201 ( -1.200 -10.568 0.000) 10.636 6.553 ( -2.392 9.877 0.000) 10.163 6.714 ( -2.778 11.330 0.000) 11.666 7.045 ( 16.488 4.464 0.000) 17.081 7.881 ( -12.714 -4.961 0.000) 13.648 8.521 ( -1.343 1.110 0.000) 1.742 8.609 ( -3.614 7.456 0.000) 8.286 8.758 ( 9.140 -3.726 0.000) 9.870 8.916 ( 4.814 3.065 0.000) 5.707 9.086 ( 13.740 5.389 0.000) 14.759 9.418 ( -5.835 8.250 0.000) 10.105 9.529 ( -5.640 -6.903 0.000) 8.914 10.010 ( -8.885 4.056 0.000) 9.767 11.337 ( 0.310 2.542 0.000) 2.561 11.439 ( 0.354 -1.147 0.000) 1.200 11.493 ( 1.456 -1.933 0.000) 2.420 11.646 ( -3.376 1.659 0.000) 3.762 11.799 ( -4.388 -2.942 0.000) 5.283 11.891 ( -2.784 1.897 0.000) 3.369 11.982 ( -1.004 3.624 0.000) 3.761 12.198 ( -0.949 -3.861 0.000) 3.976 12.347 ( 3.647 3.352 0.000) 4.953 12.453 ( 10.702 -12.027 0.000) 16.099 12.588 ( -0.064 -1.250 0.000) 1.252 12.964 ( -3.927 -10.580 0.000) 11.285 17.589 ( 1.017 25.524 0.000) 25.544 18.188 ( -38.620 46.700 0.000) 60.600 18.862 ( 5.276 5.550 0.000) 7.658 19.197 ( -2.421 6.399 0.000) 6.841 19.323 ( 1.187 -2.389 0.000) 2.668 19.482 ( -1.971 -1.243 0.000) 2.330 19.745 ( -0.148 -9.227 0.000) 9.228 19.773 ( -0.813 -11.401 0.000) 11.430 19.895 ( 0.485 0.946 0.000) 1.063 20.019 ( -4.723 2.222 0.000) 5.220 20.026 ( -0.878 2.708 0.000) 2.847 20.106 ( -3.793 1.175 0.000) 3.971 20.369 ( 10.169 1.647 0.000) 10.301 20.485 ( 5.981 -0.317 0.000) 5.990 20.541 ( 6.968 0.224 0.000) 6.971 20.758 ( 11.676 -13.401 0.000) 17.774 20.870 ( -0.473 -0.112 0.000) 0.486 20.967 ( -0.902 -2.297 0.000) 2.468 21.266 ( 4.720 -15.349 0.000) 16.059 21.735 ( -5.399 -18.139 0.000) 18.925 21.820 ( 11.049 1.530 0.000) 11.154 22.250 ( 0.642 -9.044 0.000) 9.067 22.335 ( -1.321 4.331 0.000) 4.528 22.573 ( -16.132 8.678 0.000) 18.318 23.054 ( -3.590 14.537 0.000) 14.974 23.078 ( -5.535 21.522 0.000) 22.222 24.183 ( 7.945 -12.685 0.000) 14.968 24.408 ( -1.421 -6.916 0.000) 7.061 ======================= Grid point 7 (6/48) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 21.674 9.501 0.000) 23.665 1.134 ( 20.844 11.006 0.000) 23.571 1.526 ( -19.478 5.780 0.000) 20.317 1.530 ( -19.383 4.994 0.000) 20.015 1.844 ( 7.068 2.643 0.000) 7.546 1.926 ( -5.389 -1.005 0.000) 5.481 2.016 ( 27.986 19.075 0.000) 33.868 2.196 ( 1.650 -1.925 0.000) 2.535 2.229 ( -1.358 -7.465 0.000) 7.588 2.327 ( 3.761 -4.009 0.000) 5.498 2.403 ( -2.467 -0.077 0.000) 2.468 2.476 ( -1.123 1.216 0.000) 1.655 2.484 ( -1.293 2.000 0.000) 2.381 2.512 ( -7.295 1.503 0.000) 7.449 2.629 ( -4.383 4.008 0.000) 5.939 2.681 ( -0.597 -1.100 0.000) 1.252 2.704 ( -2.678 3.660 0.000) 4.535 2.725 ( -5.679 -1.940 0.000) 6.001 2.882 ( 0.034 4.513 0.000) 4.513 2.912 ( -1.653 -0.375 0.000) 1.695 2.969 ( 0.644 -1.155 0.000) 1.323 2.982 ( -0.202 0.299 0.000) 0.361 3.086 ( 0.413 2.266 0.000) 2.303 3.091 ( -0.285 3.050 0.000) 3.063 3.256 ( 0.340 6.975 0.000) 6.983 3.266 ( 0.042 4.938 0.000) 4.938 3.412 ( 0.169 -2.162 0.000) 2.169 3.414 ( 1.806 -0.631 0.000) 1.913 3.455 ( -0.370 -2.024 0.000) 2.058 3.489 ( -1.575 -5.481 0.000) 5.703 3.617 ( 4.828 3.880 0.000) 6.193 3.672 ( 4.099 -0.804 0.000) 4.177 3.701 ( -3.140 2.850 0.000) 4.240 3.751 ( -1.161 -3.277 0.000) 3.477 4.114 ( 12.653 -3.670 0.000) 13.174 4.250 ( -1.477 -14.094 0.000) 14.171 4.398 ( 5.137 1.793 0.000) 5.440 4.537 ( -7.471 7.206 0.000) 10.380 4.551 ( 3.571 3.103 0.000) 4.731 4.631 ( -6.046 3.554 0.000) 7.013 4.794 ( 6.637 -1.888 0.000) 6.901 4.907 ( -4.286 -1.973 0.000) 4.718 5.013 ( 6.815 -6.669 0.000) 9.535 5.028 ( 5.614 0.097 0.000) 5.615 5.182 ( -8.321 -6.886 0.000) 10.800 5.201 ( -10.768 -1.748 0.000) 10.909 5.440 ( 3.578 1.190 0.000) 3.771 5.521 ( -4.505 2.226 0.000) 5.025 5.673 ( 5.677 1.938 0.000) 5.999 5.731 ( 0.133 -0.632 0.000) 0.646 5.846 ( -0.134 -2.481 0.000) 2.484 5.892 ( 4.131 -5.272 0.000) 6.697 5.893 ( -6.232 -0.708 0.000) 6.272 6.006 ( -7.058 -6.860 0.000) 9.843 6.113 ( 5.999 -10.161 0.000) 11.800 6.181 ( -1.660 -9.414 0.000) 9.560 6.570 ( 3.184 8.417 0.000) 8.999 6.645 ( -4.141 9.493 0.000) 10.357 7.362 ( 15.900 0.896 0.000) 15.925 7.640 ( -13.156 -2.171 0.000) 13.334 8.520 ( 1.101 2.597 0.000) 2.821 8.555 ( -2.338 4.553 0.000) 5.118 8.960 ( 10.903 -6.782 0.000) 12.840 9.031 ( 5.620 1.758 0.000) 5.888 9.240 ( -3.187 0.070 0.000) 3.188 9.276 ( -7.910 9.313 0.000) 12.218 9.495 ( 10.154 5.284 0.000) 11.447 9.774 ( -15.000 5.348 0.000) 15.925 11.369 ( 2.787 -0.619 0.000) 2.855 11.423 ( -2.196 -0.398 0.000) 2.232 11.550 ( 4.119 -4.794 0.000) 6.321 11.610 ( -1.644 -2.107 0.000) 2.673 11.736 ( -1.157 1.320 0.000) 1.755 11.784 ( -5.781 2.832 0.000) 6.437 12.047 ( 5.182 0.838 0.000) 5.249 12.143 ( -4.371 -0.248 0.000) 4.378 12.434 ( 4.708 -1.087 0.000) 4.832 12.509 ( -2.621 -3.583 0.000) 4.439 12.689 ( 9.081 -9.665 0.000) 13.262 12.853 ( -7.487 -10.505 0.000) 12.900 17.628 ( 3.524 29.662 0.000) 29.870 17.757 ( -11.454 38.265 0.000) 39.943 18.996 ( 7.612 5.230 0.000) 9.236 19.124 ( -5.301 5.853 0.000) 7.897 19.359 ( 2.867 -0.794 0.000) 2.975 19.426 ( -3.663 -0.459 0.000) 3.692 19.743 ( 0.136 -9.488 0.000) 9.489 19.754 ( -0.973 -10.930 0.000) 10.973 19.910 ( 1.134 0.489 0.000) 1.235 19.944 ( -2.709 1.504 0.000) 3.098 20.012 ( -0.054 1.608 0.000) 1.609 20.037 ( -2.776 1.121 0.000) 2.994 20.569 ( 8.727 1.413 0.000) 8.840 20.621 ( 7.042 -0.579 0.000) 7.066 20.647 ( 2.611 0.575 0.000) 2.673 20.763 ( -5.744 -3.011 0.000) 6.485 20.870 ( 1.404 -1.184 0.000) 1.837 20.929 ( -3.385 -2.522 0.000) 4.221 21.404 ( 8.995 -16.671 0.000) 18.943 21.588 ( -9.408 -16.982 0.000) 19.414 22.054 ( 11.789 -5.858 0.000) 13.164 22.225 ( -5.057 -10.679 0.000) 11.816 22.317 ( 0.679 6.111 0.000) 6.148 22.375 ( -5.704 7.788 0.000) 9.653 22.980 ( -3.204 21.979 0.000) 22.212 22.982 ( -2.929 17.973 0.000) 18.210 24.295 ( 4.484 -11.027 0.000) 11.904 24.366 ( -2.950 -8.634 0.000) 9.124 ======================= Grid point 10 (7/48) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.000 24.277 0.000) 24.277 1.117 ( 0.000 24.370 0.000) 24.370 1.805 ( 0.000 -8.014 0.000) 8.014 1.880 ( 0.000 12.589 0.000) 12.589 1.931 ( 0.000 9.235 0.000) 9.235 1.936 ( 0.000 2.955 0.000) 2.955 2.062 ( 0.000 -4.356 0.000) 4.356 2.138 ( 0.000 -2.393 0.000) 2.393 2.148 ( 0.000 -2.813 0.000) 2.813 2.313 ( 0.000 2.092 0.000) 2.092 2.370 ( 0.000 -0.682 0.000) 0.682 2.382 ( 0.000 4.884 0.000) 4.884 2.537 ( 0.000 -1.954 0.000) 1.954 2.625 ( 0.000 1.389 0.000) 1.389 2.643 ( 0.000 -1.789 0.000) 1.789 2.669 ( 0.000 2.115 0.000) 2.115 2.714 ( 0.000 6.443 0.000) 6.443 2.899 ( 0.000 -0.860 0.000) 0.860 2.909 ( 0.000 0.447 0.000) 0.447 2.948 ( 0.000 -3.937 0.000) 3.937 2.948 ( 0.000 -1.599 0.000) 1.599 2.997 ( 0.000 -2.503 0.000) 2.503 3.072 ( 0.000 -4.544 0.000) 4.544 3.115 ( 0.000 8.845 0.000) 8.845 3.186 ( 0.000 -7.549 0.000) 7.549 3.299 ( 0.000 2.845 0.000) 2.845 3.338 ( 0.000 3.303 0.000) 3.303 3.397 ( 0.000 -1.960 0.000) 1.960 3.439 ( 0.000 2.538 0.000) 2.538 3.628 ( 0.000 3.413 0.000) 3.413 3.635 ( 0.000 5.376 0.000) 5.376 3.636 ( 0.000 1.229 0.000) 1.229 3.675 ( 0.000 -0.779 0.000) 0.779 3.860 ( 0.000 7.008 0.000) 7.008 3.938 ( 0.000 -16.530 0.000) 16.530 4.050 ( 0.000 2.933 0.000) 2.933 4.229 ( 0.000 5.353 0.000) 5.353 4.445 ( 0.000 -4.440 0.000) 4.440 4.508 ( 0.000 0.626 0.000) 0.626 4.610 ( 0.000 -3.122 0.000) 3.122 4.961 ( 0.000 9.330 0.000) 9.330 4.979 ( 0.000 8.787 0.000) 8.787 4.984 ( 0.000 2.864 0.000) 2.864 5.049 ( 0.000 9.313 0.000) 9.313 5.168 ( 0.000 -7.149 0.000) 7.149 5.333 ( 0.000 -6.220 0.000) 6.220 5.391 ( 0.000 -10.007 0.000) 10.007 5.543 ( 0.000 3.719 0.000) 3.719 5.567 ( 0.000 -7.869 0.000) 7.869 5.707 ( 0.000 -4.458 0.000) 4.458 5.741 ( 0.000 -1.057 0.000) 1.057 5.759 ( 0.000 3.650 0.000) 3.650 5.845 ( 0.000 -4.093 0.000) 4.093 5.917 ( 0.000 -7.819 0.000) 7.819 5.975 ( 0.000 -9.733 0.000) 9.733 6.018 ( 0.000 -8.204 0.000) 8.204 6.840 ( 0.000 8.123 0.000) 8.123 6.935 ( 0.000 3.723 0.000) 3.723 7.071 ( 0.000 18.604 0.000) 18.604 7.788 ( 0.000 -14.703 0.000) 14.703 8.563 ( 0.000 0.431 0.000) 0.431 8.601 ( 0.000 -1.883 0.000) 1.883 8.857 ( 0.000 0.167 0.000) 0.167 8.872 ( 0.000 -0.256 0.000) 0.256 8.960 ( 0.000 12.687 0.000) 12.687 9.427 ( 0.000 -9.092 0.000) 9.092 9.698 ( 0.000 13.019 0.000) 13.019 10.121 ( 0.000 -2.892 0.000) 2.892 11.407 ( 0.000 0.510 0.000) 0.510 11.453 ( 0.000 6.499 0.000) 6.499 11.478 ( 0.000 -0.282 0.000) 0.282 11.674 ( 0.000 -3.182 0.000) 3.182 11.768 ( 0.000 -2.796 0.000) 2.796 11.924 ( 0.000 2.413 0.000) 2.413 11.991 ( 0.000 -11.627 0.000) 11.627 12.091 ( 0.000 -5.232 0.000) 5.232 12.288 ( 0.000 8.018 0.000) 8.018 12.475 ( 0.000 8.133 0.000) 8.133 12.549 ( 0.000 -3.597 0.000) 3.597 12.796 ( 0.000 -8.705 0.000) 8.705 18.186 ( 0.000 32.479 0.000) 32.479 18.845 ( 0.000 5.457 0.000) 5.457 19.110 ( 0.000 -5.303 0.000) 5.303 19.298 ( 0.000 5.934 0.000) 5.934 19.335 ( 0.000 -18.017 0.000) 18.017 19.374 ( 0.000 7.415 0.000) 7.415 19.571 ( 0.000 -7.956 0.000) 7.956 19.577 ( 0.000 -5.442 0.000) 5.442 19.968 ( 0.000 3.671 0.000) 3.671 20.052 ( 0.000 0.787 0.000) 0.787 20.139 ( 0.000 3.071 0.000) 3.071 20.172 ( 0.000 0.782 0.000) 0.782 20.290 ( 0.000 1.811 0.000) 1.811 20.345 ( 0.000 -0.502 0.000) 0.502 20.416 ( 0.000 0.043 0.000) 0.043 20.453 ( 0.000 -0.447 0.000) 0.447 20.909 ( 0.000 4.213 0.000) 4.213 20.935 ( 0.000 -1.681 0.000) 1.681 21.039 ( 0.000 -8.038 0.000) 8.038 21.399 ( 0.000 -18.305 0.000) 18.305 21.919 ( 0.000 13.911 0.000) 13.911 22.157 ( 0.000 -0.061 0.000) 0.061 22.340 ( 0.000 -4.245 0.000) 4.245 22.599 ( 0.000 -15.804 0.000) 15.804 23.407 ( 0.000 16.061 0.000) 16.061 23.575 ( 0.000 20.923 0.000) 20.923 23.920 ( 0.000 -7.888 0.000) 7.888 24.241 ( 0.000 -11.241 0.000) 11.241 ======================= Grid point 11 (8/48) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 9.366 21.005 0.000) 22.999 1.198 ( 8.202 21.246 0.000) 22.774 1.790 ( -2.180 -5.028 0.000) 5.480 1.867 ( -2.099 -0.449 0.000) 2.146 1.913 ( -5.955 3.320 0.000) 6.818 1.981 ( -1.399 -11.779 0.000) 11.862 2.033 ( -9.473 -0.733 0.000) 9.501 2.094 ( 14.687 27.498 0.000) 31.175 2.160 ( -1.935 -5.467 0.000) 5.799 2.248 ( -2.091 2.692 0.000) 3.409 2.368 ( 1.679 -3.236 0.000) 3.646 2.423 ( 2.677 3.107 0.000) 4.102 2.535 ( -1.914 -1.295 0.000) 2.311 2.625 ( 0.391 -1.429 0.000) 1.482 2.635 ( -1.945 3.657 0.000) 4.143 2.673 ( 1.571 2.321 0.000) 2.803 2.763 ( 3.825 3.897 0.000) 5.461 2.805 ( -7.680 -2.001 0.000) 7.937 2.932 ( 1.198 1.272 0.000) 1.747 2.933 ( 1.610 -0.304 0.000) 1.639 2.989 ( 4.252 -1.926 0.000) 4.668 3.029 ( 0.654 -1.521 0.000) 1.656 3.070 ( 0.244 -0.778 0.000) 0.815 3.181 ( -0.626 -5.911 0.000) 5.945 3.191 ( 4.576 3.240 0.000) 5.607 3.335 ( 2.877 2.491 0.000) 3.805 3.364 ( 2.318 3.094 0.000) 3.866 3.445 ( 1.186 2.385 0.000) 2.663 3.497 ( 7.419 -0.388 0.000) 7.430 3.583 ( -2.216 3.180 0.000) 3.876 3.583 ( -7.102 6.740 0.000) 9.791 3.639 ( -0.640 0.315 0.000) 0.713 3.686 ( 2.095 0.683 0.000) 2.203 3.884 ( -6.709 2.960 0.000) 7.333 3.924 ( -1.083 -16.966 0.000) 17.001 3.933 ( 1.052 3.330 0.000) 3.492 4.323 ( 6.508 2.373 0.000) 6.927 4.485 ( 3.967 -3.445 0.000) 5.254 4.577 ( 6.164 -0.026 0.000) 6.164 4.650 ( 3.996 -2.397 0.000) 4.660 4.917 ( -6.660 8.344 0.000) 10.676 4.950 ( -1.576 6.904 0.000) 7.081 4.960 ( -2.605 1.794 0.000) 3.162 5.049 ( -0.258 6.930 0.000) 6.935 5.151 ( -1.887 -5.051 0.000) 5.392 5.283 ( -5.763 -6.696 0.000) 8.834 5.362 ( -0.271 -6.010 0.000) 6.016 5.547 ( -2.193 -7.364 0.000) 7.684 5.594 ( 4.313 1.037 0.000) 4.436 5.728 ( 1.639 -5.855 0.000) 6.080 5.735 ( -1.855 1.272 0.000) 2.250 5.761 ( 1.586 -1.140 0.000) 1.953 5.872 ( 3.370 -3.651 0.000) 4.968 5.911 ( -1.394 -4.451 0.000) 4.665 5.932 ( -3.893 -10.337 0.000) 11.046 6.021 ( 0.211 -6.619 0.000) 6.623 6.786 ( -1.123 11.909 0.000) 11.962 7.024 ( -4.471 17.710 0.000) 18.266 7.090 ( 11.346 -0.898 0.000) 11.382 7.692 ( -8.275 -12.496 0.000) 14.988 8.553 ( 0.563 2.076 0.000) 2.151 8.676 ( 6.209 -3.908 0.000) 7.336 8.763 ( -5.115 6.954 0.000) 8.633 8.928 ( 4.489 -1.069 0.000) 4.614 9.181 ( 15.238 4.098 0.000) 15.779 9.395 ( -1.670 -6.249 0.000) 6.468 9.643 ( -5.533 12.929 0.000) 14.063 10.044 ( -7.896 -2.275 0.000) 8.217 11.412 ( 0.868 -0.802 0.000) 1.182 11.429 ( -2.611 5.848 0.000) 6.404 11.462 ( -1.907 -1.345 0.000) 2.334 11.633 ( -3.620 -2.483 0.000) 4.389 11.756 ( -0.192 -0.135 0.000) 0.235 11.920 ( -1.085 1.460 0.000) 1.819 12.022 ( -3.736 -1.401 0.000) 3.990 12.028 ( 2.771 -10.854 0.000) 11.203 12.359 ( 5.339 2.191 0.000) 5.771 12.468 ( -0.648 7.214 0.000) 7.243 12.547 ( 0.017 -3.141 0.000) 3.141 12.764 ( -3.209 -8.175 0.000) 8.782 18.214 ( 3.013 32.963 0.000) 33.101 18.785 ( -12.019 16.536 0.000) 20.442 19.026 ( -0.866 8.518 0.000) 8.562 19.261 ( 1.451 -2.590 0.000) 2.969 19.345 ( -2.220 1.885 0.000) 2.912 19.353 ( 0.917 -11.375 0.000) 11.412 19.538 ( -2.872 -10.454 0.000) 10.841 19.544 ( -3.263 -6.116 0.000) 6.932 19.938 ( -0.697 3.094 0.000) 3.171 20.047 ( -1.714 -0.596 0.000) 1.815 20.073 ( -5.059 2.841 0.000) 5.802 20.123 ( -4.188 0.404 0.000) 4.207 20.413 ( 10.479 2.501 0.000) 10.773 20.485 ( 6.173 0.562 0.000) 6.198 20.538 ( 6.842 -0.753 0.000) 6.884 20.555 ( 14.255 -6.338 0.000) 15.601 20.898 ( -1.209 3.748 0.000) 3.938 20.922 ( -1.418 -1.752 0.000) 2.254 21.028 ( -0.217 -8.613 0.000) 8.616 21.358 ( -4.248 -17.651 0.000) 18.155 21.958 ( 3.892 11.254 0.000) 11.908 22.152 ( -0.641 -0.195 0.000) 0.670 22.336 ( -0.181 -3.948 0.000) 3.952 22.523 ( -6.601 -10.516 0.000) 12.416 23.387 ( -1.673 16.814 0.000) 16.897 23.526 ( -4.660 21.275 0.000) 21.780 23.952 ( 3.275 -10.859 0.000) 11.342 24.213 ( -2.901 -11.973 0.000) 12.320 ======================= Grid point 12 (9/48) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 14.146 14.134 0.000) 19.997 1.409 ( 13.058 14.531 0.000) 19.536 1.654 ( -12.858 6.515 0.000) 14.414 1.677 ( -13.741 8.112 0.000) 15.957 1.861 ( -0.237 -1.136 0.000) 1.160 1.885 ( -3.525 -3.306 0.000) 4.833 2.007 ( 2.495 -13.000 0.000) 13.237 2.073 ( -4.571 -8.995 0.000) 10.090 2.299 ( 5.208 0.950 0.000) 5.293 2.404 ( 1.513 4.010 0.000) 4.286 2.415 ( 5.615 7.860 0.000) 9.660 2.432 ( 3.921 -4.682 0.000) 6.107 2.512 ( 2.309 2.768 0.000) 3.605 2.579 ( -3.170 4.359 0.000) 5.390 2.655 ( 0.687 -0.832 0.000) 1.079 2.686 ( -0.773 0.644 0.000) 1.006 2.719 ( 2.057 5.244 0.000) 5.633 2.805 ( -1.126 6.140 0.000) 6.243 2.944 ( 0.175 1.787 0.000) 1.796 2.952 ( -0.212 1.903 0.000) 1.915 3.041 ( 1.383 3.391 0.000) 3.662 3.065 ( 2.629 -1.017 0.000) 2.819 3.081 ( 0.580 -1.598 0.000) 1.701 3.127 ( -6.216 2.228 0.000) 6.604 3.251 ( 2.632 0.147 0.000) 2.636 3.320 ( -5.142 6.016 0.000) 7.914 3.414 ( 3.133 1.271 0.000) 3.381 3.458 ( -0.811 2.834 0.000) 2.948 3.481 ( 0.162 4.459 0.000) 4.462 3.518 ( -2.640 5.120 0.000) 5.761 3.644 ( 5.150 -0.636 0.000) 5.189 3.647 ( 1.764 -0.178 0.000) 1.773 3.703 ( -0.618 -1.306 0.000) 1.444 3.755 ( -4.933 1.473 0.000) 5.148 3.931 ( 2.389 -16.700 0.000) 16.870 3.972 ( -0.289 -9.470 0.000) 9.474 4.483 ( 10.930 4.508 0.000) 11.823 4.587 ( 6.160 0.305 0.000) 6.168 4.667 ( 0.271 3.200 0.000) 3.212 4.712 ( -8.578 3.968 0.000) 9.451 4.770 ( 2.812 1.637 0.000) 3.254 4.883 ( -5.409 0.130 0.000) 5.411 4.921 ( 0.973 -2.992 0.000) 3.147 5.004 ( -5.070 -3.962 0.000) 6.434 5.125 ( 0.442 3.978 0.000) 4.002 5.170 ( -4.324 0.241 0.000) 4.331 5.406 ( 3.876 -4.416 0.000) 5.876 5.485 ( -3.984 -5.648 0.000) 6.912 5.684 ( 4.132 -2.171 0.000) 4.667 5.710 ( -0.552 -1.767 0.000) 1.851 5.740 ( 0.989 -7.380 0.000) 7.446 5.812 ( 3.381 0.531 0.000) 3.423 5.825 ( -5.924 -9.572 0.000) 11.257 5.875 ( -3.023 0.291 0.000) 3.037 5.960 ( 4.513 -5.132 0.000) 6.834 6.015 ( -1.253 -5.902 0.000) 6.033 6.819 ( 4.070 14.690 0.000) 15.243 6.920 ( -5.892 16.185 0.000) 17.224 7.315 ( 11.451 -6.089 0.000) 12.969 7.517 ( -9.730 -9.777 0.000) 13.793 8.592 ( 3.262 4.297 0.000) 5.395 8.670 ( -4.655 6.398 0.000) 7.912 8.818 ( 8.125 -6.707 0.000) 10.535 8.950 ( -3.924 -6.681 0.000) 7.748 9.358 ( 5.804 7.560 0.000) 9.531 9.504 ( -8.347 12.078 0.000) 14.682 9.545 ( 15.515 -0.413 0.000) 15.520 9.833 ( -13.634 -0.853 0.000) 13.660 11.385 ( -0.799 2.443 0.000) 2.570 11.408 ( -2.647 -0.881 0.000) 2.790 11.458 ( 3.703 -3.616 0.000) 5.176 11.549 ( -5.091 -3.781 0.000) 6.341 11.780 ( 2.585 3.514 0.000) 4.362 11.849 ( -4.545 3.494 0.000) 5.733 12.028 ( 2.533 -3.485 0.000) 4.308 12.059 ( -0.036 -7.815 0.000) 7.815 12.441 ( 2.246 -0.067 0.000) 2.247 12.457 ( -0.372 3.903 0.000) 3.920 12.576 ( 3.915 -3.498 0.000) 5.250 12.678 ( -5.563 -6.424 0.000) 8.498 18.308 ( 7.144 33.800 0.000) 34.547 18.501 ( -13.263 31.953 0.000) 34.596 19.124 ( 7.621 6.275 0.000) 9.872 19.261 ( -5.996 6.274 0.000) 8.678 19.329 ( 4.585 -2.356 0.000) 5.155 19.383 ( 0.640 -8.287 0.000) 8.311 19.471 ( -3.126 -12.145 0.000) 12.541 19.481 ( -2.734 -15.569 0.000) 15.807 19.942 ( 1.125 2.369 0.000) 2.623 19.986 ( -3.532 2.494 0.000) 4.323 20.022 ( -0.285 -0.544 0.000) 0.614 20.048 ( -2.986 -0.085 0.000) 2.987 20.608 ( 7.919 2.207 0.000) 8.220 20.612 ( 6.345 0.133 0.000) 6.347 20.654 ( 3.724 -0.293 0.000) 3.735 20.696 ( -0.239 -2.918 0.000) 2.928 20.867 ( -1.382 1.876 0.000) 2.331 20.882 ( -2.422 -1.401 0.000) 2.798 21.088 ( 6.952 -13.029 0.000) 14.768 21.241 ( -7.727 -15.874 0.000) 17.655 22.049 ( 4.888 5.295 0.000) 7.206 22.123 ( -2.606 0.768 0.000) 2.717 22.344 ( 1.382 -3.591 0.000) 3.848 22.403 ( -4.964 -5.029 0.000) 7.067 23.371 ( 0.748 19.092 0.000) 19.107 23.427 ( -4.805 21.153 0.000) 21.692 24.036 ( 5.143 -13.699 0.000) 14.632 24.136 ( -4.915 -13.429 0.000) 14.300 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 0.000 -21.597 0.000) 21.597 1.516 ( 0.000 21.597 0.000) 21.597 1.547 ( 0.000 -17.224 0.000) 17.224 1.547 ( 0.000 17.224 0.000) 17.224 1.995 ( 0.000 -2.784 0.000) 2.784 1.995 ( 0.000 2.784 0.000) 2.784 2.114 ( 0.000 -0.262 0.000) 0.262 2.114 ( 0.000 0.262 0.000) 0.262 2.349 ( 0.000 -1.402 0.000) 1.402 2.349 ( 0.000 1.402 0.000) 1.402 2.443 ( 0.000 -7.138 0.000) 7.138 2.443 ( 0.000 7.138 0.000) 7.138 2.515 ( 0.000 -5.952 0.000) 5.952 2.515 ( 0.000 5.952 0.000) 5.952 2.661 ( 0.000 -1.888 0.000) 1.888 2.661 ( 0.000 1.888 0.000) 1.888 2.845 ( 0.000 -5.854 0.000) 5.854 2.845 ( 0.000 5.854 0.000) 5.854 2.905 ( 0.000 -0.722 0.000) 0.722 2.905 ( 0.000 0.722 0.000) 0.722 2.975 ( 0.000 -2.661 0.000) 2.661 2.975 ( 0.000 2.661 0.000) 2.661 3.020 ( 0.000 -7.474 0.000) 7.474 3.020 ( 0.000 7.474 0.000) 7.474 3.296 ( 0.000 -7.814 0.000) 7.814 3.296 ( 0.000 7.814 0.000) 7.814 3.358 ( 0.000 -1.671 0.000) 1.671 3.358 ( 0.000 1.671 0.000) 1.671 3.557 ( 0.000 -8.779 0.000) 8.779 3.557 ( 0.000 8.779 0.000) 8.779 3.665 ( 0.000 -0.683 0.000) 0.683 3.665 ( 0.000 0.683 0.000) 0.683 3.718 ( 0.000 -3.677 0.000) 3.677 3.718 ( 0.000 3.677 0.000) 3.677 4.019 ( 0.000 -6.197 0.000) 6.197 4.019 ( 0.000 6.197 0.000) 6.197 4.333 ( 0.000 -5.291 0.000) 5.291 4.333 ( 0.000 5.291 0.000) 5.291 4.546 ( 0.000 -2.846 0.000) 2.846 4.546 ( 0.000 2.846 0.000) 2.846 5.049 ( 0.000 -4.419 0.000) 4.419 5.049 ( 0.000 4.419 0.000) 4.419 5.154 ( 0.000 -0.416 0.000) 0.416 5.154 ( 0.000 0.416 0.000) 0.416 5.189 ( 0.000 -1.242 0.000) 1.242 5.189 ( 0.000 1.242 0.000) 1.242 5.319 ( 0.000 -14.673 0.000) 14.673 5.319 ( 0.000 14.673 0.000) 14.673 5.621 ( 0.000 -3.835 0.000) 3.835 5.621 ( 0.000 3.835 0.000) 3.835 5.762 ( 0.000 -3.263 0.000) 3.263 5.762 ( 0.000 3.263 0.000) 3.263 5.846 ( 0.000 -1.591 0.000) 1.591 5.846 ( 0.000 1.591 0.000) 1.591 5.871 ( 0.000 -3.281 0.000) 3.281 5.871 ( 0.000 3.281 0.000) 3.281 6.950 ( 0.000 -2.367 0.000) 2.367 6.950 ( 0.000 2.367 0.000) 2.367 7.453 ( 0.000 -18.009 0.000) 18.009 7.453 ( 0.000 18.009 0.000) 18.009 8.574 ( 0.000 -0.786 0.000) 0.786 8.574 ( 0.000 0.786 0.000) 0.786 8.863 ( 0.000 -0.413 0.000) 0.413 8.863 ( 0.000 0.413 0.000) 0.413 9.213 ( 0.000 -11.704 0.000) 11.704 9.213 ( 0.000 11.704 0.000) 11.704 9.964 ( 0.000 -11.675 0.000) 11.675 9.964 ( 0.000 11.675 0.000) 11.675 11.449 ( 0.000 -2.627 0.000) 2.627 11.449 ( 0.000 2.627 0.000) 2.627 11.583 ( 0.000 -5.728 0.000) 5.728 11.583 ( 0.000 5.728 0.000) 5.728 11.794 ( 0.000 -6.094 0.000) 6.094 11.794 ( 0.000 6.094 0.000) 6.094 11.991 ( 0.000 -4.231 0.000) 4.231 11.991 ( 0.000 4.231 0.000) 4.231 12.443 ( 0.000 -6.682 0.000) 6.682 12.443 ( 0.000 6.682 0.000) 6.682 12.636 ( 0.000 -7.544 0.000) 7.544 12.636 ( 0.000 7.544 0.000) 7.544 18.831 ( 0.000 -29.395 0.000) 29.395 18.831 ( 0.000 29.395 0.000) 29.395 18.979 ( 0.000 -7.079 0.000) 7.079 18.979 ( 0.000 7.079 0.000) 7.079 19.423 ( 0.000 -6.512 0.000) 6.512 19.423 ( 0.000 6.512 0.000) 6.512 19.495 ( 0.000 -4.387 0.000) 4.387 19.495 ( 0.000 4.387 0.000) 4.387 20.034 ( 0.000 -2.360 0.000) 2.360 20.034 ( 0.000 2.360 0.000) 2.360 20.178 ( 0.000 -0.515 0.000) 0.515 20.178 ( 0.000 0.515 0.000) 0.515 20.325 ( 0.000 -1.430 0.000) 1.430 20.325 ( 0.000 1.430 0.000) 1.430 20.433 ( 0.000 -1.325 0.000) 1.325 20.433 ( 0.000 1.325 0.000) 1.325 20.934 ( 0.000 -2.161 0.000) 2.161 20.934 ( 0.000 2.161 0.000) 2.161 21.077 ( 0.000 -12.438 0.000) 12.438 21.077 ( 0.000 12.438 0.000) 12.438 22.223 ( 0.000 -5.713 0.000) 5.713 22.223 ( 0.000 5.713 0.000) 5.713 22.249 ( 0.000 -17.616 0.000) 17.616 22.249 ( 0.000 17.616 0.000) 17.616 23.708 ( 0.000 -12.827 0.000) 12.827 23.708 ( 0.000 12.827 0.000) 12.827 23.960 ( 0.000 -16.392 0.000) 16.392 23.960 ( 0.000 16.392 0.000) 16.392 ======================= Grid point 17 (11/48) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 4.708 -19.852 0.000) 20.402 1.565 ( 4.708 19.852 0.000) 20.402 1.580 ( 3.339 -15.207 0.000) 15.569 1.580 ( 3.339 15.207 0.000) 15.569 1.939 ( -5.222 -0.474 0.000) 5.244 1.939 ( -5.222 0.474 0.000) 5.244 2.064 ( -6.518 -3.468 0.000) 7.383 2.064 ( -6.518 3.468 0.000) 7.383 2.305 ( -1.031 -2.927 0.000) 3.103 2.305 ( -1.031 2.927 0.000) 3.103 2.465 ( 0.724 -4.291 0.000) 4.352 2.465 ( 0.724 4.291 0.000) 4.352 2.551 ( 3.095 -7.008 0.000) 7.661 2.551 ( 3.095 7.008 0.000) 7.661 2.680 ( 0.331 -1.448 0.000) 1.485 2.680 ( 0.331 1.448 0.000) 1.485 2.857 ( -0.642 -6.853 0.000) 6.883 2.857 ( -0.642 6.853 0.000) 6.883 2.886 ( 3.856 -6.807 0.000) 7.823 2.886 ( 3.856 6.807 0.000) 7.823 3.008 ( 1.653 -2.916 0.000) 3.352 3.008 ( 1.653 2.916 0.000) 3.352 3.025 ( 0.295 -7.144 0.000) 7.150 3.025 ( 0.295 7.144 0.000) 7.150 3.385 ( 6.934 -10.734 0.000) 12.779 3.385 ( 6.934 10.734 0.000) 12.779 3.390 ( 3.229 -1.785 0.000) 3.690 3.390 ( 3.229 1.785 0.000) 3.690 3.537 ( -1.420 -6.862 0.000) 7.008 3.537 ( -1.420 6.862 0.000) 7.008 3.656 ( -1.108 -0.940 0.000) 1.453 3.656 ( -1.108 0.940 0.000) 1.453 3.711 ( -0.708 -2.716 0.000) 2.807 3.711 ( -0.708 2.716 0.000) 2.807 3.948 ( -7.230 -2.644 0.000) 7.698 3.948 ( -7.230 2.644 0.000) 7.698 4.388 ( 6.037 -4.608 0.000) 7.595 4.388 ( 6.037 4.608 0.000) 7.595 4.601 ( 5.429 -2.134 0.000) 5.833 4.601 ( 5.429 2.134 0.000) 5.833 5.016 ( -3.446 -4.044 0.000) 5.313 5.016 ( -3.446 4.044 0.000) 5.313 5.056 ( -9.461 -3.152 0.000) 9.972 5.056 ( -9.461 3.152 0.000) 9.972 5.214 ( 2.373 -5.221 0.000) 5.735 5.214 ( 2.373 5.221 0.000) 5.735 5.317 ( -0.282 -13.518 0.000) 13.521 5.317 ( -0.282 13.518 0.000) 13.521 5.631 ( 0.737 -3.179 0.000) 3.264 5.631 ( 0.737 3.179 0.000) 3.264 5.777 ( -4.455 -4.099 0.000) 6.054 5.777 ( -4.455 4.099 0.000) 6.054 5.794 ( 3.237 -3.509 0.000) 4.774 5.794 ( 3.237 3.509 0.000) 4.774 5.914 ( 1.728 -3.441 0.000) 3.851 5.914 ( 1.728 3.441 0.000) 3.851 6.998 ( 4.695 -7.985 0.000) 9.263 6.998 ( 4.695 7.985 0.000) 9.263 7.388 ( -6.026 -16.963 0.000) 18.002 7.388 ( -6.026 16.963 0.000) 18.002 8.605 ( 3.205 -3.014 0.000) 4.399 8.605 ( 3.205 3.014 0.000) 4.399 8.877 ( -0.676 -4.036 0.000) 4.093 8.877 ( -0.676 4.036 0.000) 4.093 9.275 ( 7.561 -5.347 0.000) 9.261 9.275 ( 7.561 5.347 0.000) 9.261 9.901 ( -6.442 -11.027 0.000) 12.771 9.901 ( -6.442 11.027 0.000) 12.771 11.425 ( -1.833 -1.850 0.000) 2.605 11.425 ( -1.833 1.850 0.000) 2.605 11.550 ( -3.622 -5.437 0.000) 6.533 11.550 ( -3.622 5.437 0.000) 6.533 11.829 ( 3.181 -7.345 0.000) 8.004 11.829 ( 3.181 7.345 0.000) 8.004 11.964 ( -1.986 -2.915 0.000) 3.527 11.964 ( -1.986 2.915 0.000) 3.527 12.456 ( 1.400 -5.487 0.000) 5.662 12.456 ( 1.400 5.487 0.000) 5.662 12.615 ( -2.075 -7.032 0.000) 7.332 12.615 ( -2.075 7.032 0.000) 7.332 18.859 ( 2.954 -29.061 0.000) 29.211 18.859 ( 2.954 29.061 0.000) 29.211 19.024 ( 3.848 -8.002 0.000) 8.879 19.024 ( 3.848 8.002 0.000) 8.879 19.337 ( -6.838 -8.856 0.000) 11.188 19.337 ( -6.838 8.856 0.000) 11.188 19.463 ( -3.258 -4.175 0.000) 5.295 19.463 ( -3.258 4.175 0.000) 5.295 20.007 ( -1.671 -3.108 0.000) 3.528 20.007 ( -1.671 3.108 0.000) 3.528 20.117 ( -4.840 -1.202 0.000) 4.987 20.117 ( -4.840 1.202 0.000) 4.987 20.467 ( 11.507 -2.981 0.000) 11.886 20.467 ( 11.507 2.981 0.000) 11.886 20.511 ( 6.467 -1.690 0.000) 6.684 20.511 ( 6.467 1.690 0.000) 6.684 20.919 ( -1.355 -2.139 0.000) 2.532 20.919 ( -1.355 2.139 0.000) 2.532 21.052 ( -2.633 -11.604 0.000) 11.899 21.052 ( -2.633 11.604 0.000) 11.899 22.221 ( -0.234 -5.900 0.000) 5.905 22.221 ( -0.234 5.900 0.000) 5.905 22.241 ( -0.723 -15.276 0.000) 15.294 22.241 ( -0.723 15.276 0.000) 15.294 23.704 ( 0.126 -13.869 0.000) 13.870 23.704 ( 0.126 13.869 0.000) 13.870 23.919 ( -4.039 -16.871 0.000) 17.348 23.919 ( -4.039 16.871 0.000) 17.348 ======================= Grid point 19 (12/48) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 5.287 -8.785 0.000) 10.253 1.667 ( 5.287 8.785 0.000) 10.253 1.679 ( 6.245 -14.786 0.000) 16.051 1.679 ( 6.245 14.786 0.000) 16.051 1.827 ( -5.127 -5.509 0.000) 7.526 1.827 ( -5.127 5.509 0.000) 7.526 1.891 ( -9.552 -7.229 0.000) 11.979 1.891 ( -9.552 7.229 0.000) 11.979 2.345 ( 4.133 -3.415 0.000) 5.361 2.345 ( 4.133 3.415 0.000) 5.361 2.431 ( -4.058 -1.903 0.000) 4.482 2.431 ( -4.058 1.903 0.000) 4.482 2.606 ( 2.841 -3.935 0.000) 4.853 2.606 ( 2.841 3.935 0.000) 4.853 2.658 ( -2.281 -3.027 0.000) 3.790 2.658 ( -2.281 3.027 0.000) 3.790 2.920 ( 4.728 -9.013 0.000) 10.178 2.920 ( 4.728 9.013 0.000) 10.178 2.954 ( 1.783 -7.377 0.000) 7.589 2.954 ( 1.783 7.377 0.000) 7.589 3.028 ( 0.242 -6.561 0.000) 6.565 3.028 ( 0.242 6.561 0.000) 6.565 3.030 ( 0.560 -4.719 0.000) 4.752 3.030 ( 0.560 4.719 0.000) 4.752 3.462 ( 3.260 -2.137 0.000) 3.898 3.462 ( 3.260 2.137 0.000) 3.898 3.471 ( 1.750 -13.307 0.000) 13.422 3.471 ( 1.750 13.307 0.000) 13.422 3.550 ( 2.613 -7.517 0.000) 7.958 3.550 ( 2.613 7.517 0.000) 7.958 3.611 ( -3.745 -8.302 0.000) 9.107 3.611 ( -3.745 8.302 0.000) 9.107 3.703 ( 0.935 -3.975 0.000) 4.083 3.703 ( 0.935 3.975 0.000) 4.083 3.787 ( -7.706 -4.653 0.000) 9.002 3.787 ( -7.706 4.653 0.000) 9.002 4.558 ( 11.006 -2.830 0.000) 11.364 4.558 ( 11.006 2.830 0.000) 11.364 4.714 ( 2.420 -1.436 0.000) 2.814 4.714 ( 2.420 1.436 0.000) 2.814 4.854 ( -7.314 -3.959 0.000) 8.317 4.854 ( -7.314 3.959 0.000) 8.317 4.918 ( -6.496 -3.319 0.000) 7.295 4.918 ( -6.496 3.319 0.000) 7.295 5.266 ( 2.569 -8.085 0.000) 8.483 5.266 ( 2.569 8.085 0.000) 8.483 5.303 ( -1.272 -11.020 0.000) 11.093 5.303 ( -1.272 11.020 0.000) 11.093 5.649 ( 1.473 -1.094 0.000) 1.835 5.649 ( 1.473 1.094 0.000) 1.835 5.697 ( -3.550 -2.137 0.000) 4.144 5.697 ( -3.550 2.137 0.000) 4.144 5.869 ( 3.913 -3.977 0.000) 5.580 5.869 ( 3.913 3.977 0.000) 5.580 5.921 ( -1.168 -3.654 0.000) 3.836 5.921 ( -1.168 3.654 0.000) 3.836 7.114 ( 7.021 -13.027 0.000) 14.799 7.114 ( 7.021 13.027 0.000) 14.799 7.254 ( -7.402 -15.458 0.000) 17.138 7.254 ( -7.402 15.458 0.000) 17.138 8.692 ( 5.685 -5.560 0.000) 7.952 8.692 ( 5.685 5.560 0.000) 7.952 8.808 ( -5.713 -7.004 0.000) 9.039 8.808 ( -5.713 7.004 0.000) 9.039 9.488 ( 13.089 -4.848 0.000) 13.958 9.488 ( 13.089 4.848 0.000) 13.958 9.728 ( -11.256 -8.907 0.000) 14.354 9.728 ( -11.256 8.907 0.000) 14.354 11.408 ( 0.669 -1.244 0.000) 1.412 11.408 ( 0.669 1.244 0.000) 1.412 11.461 ( -4.596 -4.516 0.000) 6.443 11.461 ( -4.596 4.516 0.000) 6.443 11.892 ( 2.898 -7.360 0.000) 7.910 11.892 ( 2.898 7.360 0.000) 7.910 11.933 ( -1.503 -4.785 0.000) 5.016 11.933 ( -1.503 4.785 0.000) 5.016 12.498 ( 2.930 -4.101 0.000) 5.040 12.498 ( 2.930 4.101 0.000) 5.040 12.561 ( -3.344 -5.514 0.000) 6.449 12.561 ( -3.344 5.514 0.000) 6.449 18.941 ( 5.448 -27.480 0.000) 28.015 18.941 ( 5.448 27.480 0.000) 28.015 19.045 ( -3.691 -20.907 0.000) 21.230 19.045 ( -3.691 20.907 0.000) 21.230 19.277 ( 2.761 -3.258 0.000) 4.271 19.277 ( 2.761 3.258 0.000) 4.271 19.376 ( -5.624 -3.871 0.000) 6.827 19.376 ( -5.624 3.871 0.000) 6.827 19.993 ( 0.500 -2.208 0.000) 2.264 19.993 ( 0.500 2.208 0.000) 2.264 20.032 ( -3.522 -1.614 0.000) 3.874 20.032 ( -3.522 1.614 0.000) 3.874 20.632 ( 5.196 -1.519 0.000) 5.414 20.632 ( 5.196 1.519 0.000) 5.414 20.651 ( 5.057 -1.869 0.000) 5.391 20.651 ( 5.057 1.869 0.000) 5.391 20.905 ( 1.197 -4.596 0.000) 4.749 20.905 ( 1.197 4.596 0.000) 4.749 20.978 ( -4.851 -9.292 0.000) 10.483 20.978 ( -4.851 9.292 0.000) 10.483 22.218 ( 0.062 -7.065 0.000) 7.066 22.218 ( 0.062 7.065 0.000) 7.066 22.226 ( -0.724 -10.481 0.000) 10.506 22.226 ( -0.724 10.481 0.000) 10.506 23.734 ( 3.249 -16.203 0.000) 16.525 23.734 ( 3.249 16.203 0.000) 16.525 23.822 ( -5.468 -17.366 0.000) 18.207 23.822 ( -5.468 17.366 0.000) 18.207 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 0.000 26.131) 26.131 0.554 ( 0.000 0.000 27.039) 27.039 0.857 ( 0.000 0.000 42.320) 42.320 1.830 ( 0.000 0.000 -1.342) 1.342 1.931 ( 0.000 0.000 1.520) 1.520 2.038 ( 0.000 0.000 0.121) 0.121 2.185 ( 0.000 0.000 -5.087) 5.087 2.234 ( 0.000 0.000 -0.603) 0.603 2.258 ( 0.000 0.000 -0.496) 0.496 2.268 ( 0.000 0.000 3.428) 3.428 2.390 ( 0.000 0.000 0.788) 0.788 2.465 ( 0.000 0.000 -7.598) 7.598 2.481 ( 0.000 0.000 5.668) 5.668 2.503 ( 0.000 0.000 -2.715) 2.715 2.539 ( 0.000 0.000 -3.247) 3.247 2.611 ( 0.000 0.000 -2.184) 2.184 2.712 ( 0.000 0.000 2.680) 2.680 2.740 ( 0.000 0.000 -7.722) 7.722 2.887 ( 0.000 0.000 2.391) 2.391 2.890 ( 0.000 0.000 -0.629) 0.629 2.920 ( 0.000 0.000 -6.425) 6.425 3.074 ( 0.000 0.000 -4.985) 4.985 3.142 ( 0.000 0.000 -3.707) 3.707 3.142 ( 0.000 0.000 0.295) 0.295 3.221 ( 0.000 0.000 -2.015) 2.015 3.257 ( 0.000 0.000 2.879) 2.879 3.351 ( 0.000 0.000 3.671) 3.671 3.358 ( 0.000 0.000 4.272) 4.272 3.387 ( 0.000 0.000 4.390) 4.390 3.597 ( 0.000 0.000 -0.075) 0.075 3.624 ( 0.000 0.000 5.157) 5.157 3.701 ( 0.000 0.000 -0.201) 0.201 3.725 ( 0.000 0.000 7.587) 7.587 3.778 ( 0.000 0.000 1.415) 1.415 3.951 ( 0.000 0.000 2.935) 2.935 4.040 ( 0.000 0.000 -0.998) 0.998 4.313 ( 0.000 0.000 -8.130) 8.130 4.359 ( 0.000 0.000 0.594) 0.594 4.585 ( 0.000 0.000 2.139) 2.139 4.664 ( 0.000 0.000 -6.851) 6.851 4.670 ( 0.000 0.000 -1.393) 1.393 4.739 ( 0.000 0.000 -3.654) 3.654 5.055 ( 0.000 0.000 11.376) 11.376 5.261 ( 0.000 0.000 -16.006) 16.006 5.336 ( 0.000 0.000 2.632) 2.632 5.346 ( 0.000 0.000 -4.495) 4.495 5.415 ( 0.000 0.000 -3.774) 3.774 5.545 ( 0.000 0.000 -0.641) 0.641 5.625 ( 0.000 0.000 5.678) 5.678 5.801 ( 0.000 0.000 -1.725) 1.725 5.894 ( 0.000 0.000 10.248) 10.248 5.920 ( 0.000 0.000 -1.173) 1.173 6.051 ( 0.000 0.000 -0.238) 0.238 6.247 ( 0.000 0.000 3.821) 3.821 6.294 ( 0.000 0.000 -0.727) 0.727 6.432 ( 0.000 0.000 0.439) 0.439 6.546 ( 0.000 0.000 4.032) 4.032 6.580 ( 0.000 0.000 -3.554) 3.554 6.602 ( 0.000 0.000 -4.701) 4.701 7.544 ( 0.000 0.000 -3.942) 3.942 8.469 ( 0.000 0.000 -4.934) 4.934 8.496 ( 0.000 0.000 -5.125) 5.125 8.785 ( 0.000 0.000 -0.022) 0.022 8.844 ( 0.000 0.000 -1.110) 1.110 8.862 ( 0.000 0.000 -1.546) 1.546 9.424 ( 0.000 0.000 3.011) 3.011 9.529 ( 0.000 0.000 -9.156) 9.156 9.999 ( 0.000 0.000 -4.450) 4.450 11.322 ( 0.000 0.000 2.684) 2.684 11.548 ( 0.000 0.000 6.027) 6.027 11.600 ( 0.000 0.000 3.053) 3.053 11.744 ( 0.000 0.000 1.065) 1.065 11.901 ( 0.000 0.000 2.274) 2.274 11.904 ( 0.000 0.000 -1.028) 1.028 12.182 ( 0.000 0.000 -1.831) 1.831 12.266 ( 0.000 0.000 0.705) 0.705 12.324 ( 0.000 0.000 6.462) 6.462 12.443 ( 0.000 0.000 -1.044) 1.044 12.583 ( 0.000 0.000 -2.182) 2.182 13.079 ( 0.000 0.000 -5.272) 5.272 17.385 ( 0.000 0.000 14.993) 14.993 17.452 ( 0.000 0.000 14.148) 14.148 18.813 ( 0.000 0.000 6.270) 6.270 19.212 ( 0.000 0.000 0.160) 0.160 19.520 ( 0.000 0.000 -0.151) 0.151 19.766 ( 0.000 0.000 -7.811) 7.811 19.786 ( 0.000 0.000 -11.864) 11.864 19.840 ( 0.000 0.000 -10.495) 10.495 19.840 ( 0.000 0.000 0.708) 0.708 19.959 ( 0.000 0.000 2.906) 2.906 20.104 ( 0.000 0.000 0.681) 0.681 20.118 ( 0.000 0.000 -0.878) 0.878 20.252 ( 0.000 0.000 0.680) 0.680 20.340 ( 0.000 0.000 -1.115) 1.115 20.508 ( 0.000 0.000 5.307) 5.307 20.657 ( 0.000 0.000 -2.228) 2.228 21.037 ( 0.000 0.000 3.578) 3.578 21.258 ( 0.000 0.000 -7.105) 7.105 21.729 ( 0.000 0.000 9.653) 9.653 22.142 ( 0.000 0.000 6.229) 6.229 22.172 ( 0.000 0.000 1.373) 1.373 22.220 ( 0.000 0.000 -0.041) 0.041 22.375 ( 0.000 0.000 -0.241) 0.241 22.581 ( 0.000 0.000 3.084) 3.084 22.865 ( 0.000 0.000 -6.170) 6.170 22.944 ( 0.000 0.000 -2.101) 2.101 23.143 ( 0.000 0.000 -0.634) 0.634 24.370 ( 0.000 0.000 -11.499) 11.499 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 17.161 0.000 17.731) 24.676 0.752 ( 17.748 0.000 19.236) 26.173 1.237 ( 32.636 0.000 28.549) 43.361 1.791 ( -6.318 0.000 0.206) 6.322 1.845 ( -15.870 0.000 0.813) 15.891 1.890 ( -2.635 0.000 2.420) 3.578 2.107 ( -9.984 0.000 -0.015) 9.984 2.158 ( -0.643 0.000 -0.707) 0.956 2.312 ( 1.360 0.000 -1.148) 1.780 2.333 ( 3.995 0.000 -1.236) 4.182 2.348 ( -0.813 0.000 -0.797) 1.139 2.432 ( -1.861 0.000 -5.507) 5.813 2.520 ( 3.557 0.000 2.295) 4.233 2.547 ( 3.101 0.000 -2.955) 4.284 2.555 ( -2.874 0.000 1.289) 3.150 2.643 ( 4.111 0.000 -2.983) 5.079 2.728 ( -1.530 0.000 -6.038) 6.229 2.748 ( 3.453 0.000 -0.331) 3.469 2.883 ( -2.188 0.000 0.422) 2.229 2.909 ( -1.270 0.000 -6.632) 6.753 2.917 ( 2.616 0.000 1.107) 2.841 3.026 ( -5.024 0.000 -2.147) 5.463 3.117 ( -0.836 0.000 -0.421) 0.936 3.151 ( -3.119 0.000 -0.641) 3.184 3.155 ( -0.430 0.000 0.721) 0.840 3.266 ( -7.327 0.000 10.750) 13.009 3.367 ( 3.851 0.000 -1.657) 4.192 3.402 ( 4.957 0.000 2.291) 5.461 3.407 ( 4.884 0.000 -3.330) 5.911 3.603 ( -2.119 0.000 -1.209) 2.439 3.628 ( 0.990 0.000 3.885) 4.010 3.691 ( -9.028 0.000 2.405) 9.343 3.694 ( -2.639 0.000 2.508) 3.641 3.778 ( 3.011 0.000 2.905) 4.184 3.896 ( 11.247 0.000 5.352) 12.455 4.238 ( 10.056 0.000 -3.010) 10.497 4.324 ( 1.166 0.000 -7.886) 7.972 4.423 ( 1.850 0.000 -2.948) 3.480 4.543 ( -3.563 0.000 -1.023) 3.707 4.707 ( 3.625 0.000 -1.038) 3.771 4.736 ( -2.376 0.000 1.354) 2.735 4.767 ( 7.012 0.000 -9.358) 11.693 5.021 ( -2.443 0.000 5.264) 5.803 5.217 ( -4.330 0.000 -12.923) 13.629 5.220 ( -5.010 0.000 3.541) 6.135 5.369 ( 3.320 0.000 3.940) 5.152 5.494 ( 3.389 0.000 -1.946) 3.908 5.571 ( -4.414 0.000 4.847) 6.556 5.658 ( 5.584 0.000 -4.359) 7.084 5.741 ( -10.065 0.000 10.306) 14.405 5.830 ( 2.386 0.000 -1.889) 3.044 5.916 ( -0.825 0.000 -1.671) 1.864 6.115 ( -11.955 0.000 2.084) 12.135 6.164 ( 6.498 0.000 0.192) 6.501 6.276 ( -9.432 0.000 3.813) 10.174 6.298 ( 0.187 0.000 -0.381) 0.424 6.443 ( 1.165 0.000 -0.230) 1.187 6.566 ( -1.437 0.000 -3.375) 3.668 6.932 ( 17.079 0.000 -3.846) 17.507 7.571 ( -0.694 0.000 -13.424) 13.442 8.458 ( 0.931 0.000 -5.210) 5.293 8.597 ( 3.421 0.000 0.349) 3.439 8.800 ( 0.092 0.000 -1.391) 1.394 8.814 ( 5.030 0.000 0.489) 5.054 8.997 ( 13.060 0.000 -2.193) 13.243 9.363 ( -5.990 0.000 3.068) 6.730 9.470 ( -7.852 0.000 -11.818) 14.189 9.909 ( -9.210 0.000 -4.285) 10.158 11.337 ( 1.390 0.000 1.866) 2.327 11.552 ( -4.780 0.000 6.475) 8.048 11.615 ( 1.565 0.000 3.000) 3.384 11.617 ( -1.536 0.000 6.358) 6.541 11.840 ( -5.338 0.000 0.313) 5.348 11.948 ( 2.702 0.000 3.082) 4.099 11.993 ( -6.566 0.000 5.093) 8.310 12.262 ( -3.794 0.000 5.802) 6.932 12.330 ( 5.433 0.000 -0.290) 5.441 12.567 ( -1.633 0.000 -2.097) 2.658 12.650 ( 9.041 0.000 -6.544) 11.161 13.048 ( -3.283 0.000 -4.844) 5.852 17.391 ( 0.623 0.000 14.883) 14.896 17.445 ( -0.670 0.000 14.200) 14.216 18.868 ( 5.398 0.000 5.782) 7.910 19.204 ( -1.201 0.000 2.441) 2.721 19.432 ( -7.109 0.000 0.826) 7.157 19.563 ( -8.577 0.000 3.517) 9.270 19.792 ( 0.636 0.000 -11.765) 11.782 19.836 ( -0.409 0.000 -10.651) 10.659 19.878 ( -1.374 0.000 1.958) 2.392 19.941 ( 0.289 0.000 1.730) 1.754 20.031 ( -4.430 0.000 3.103) 5.409 20.105 ( -2.802 0.000 1.120) 3.017 20.359 ( 9.758 0.000 0.697) 9.783 20.440 ( 8.157 0.000 -3.376) 8.827 20.565 ( 5.172 0.000 2.750) 5.857 20.713 ( 3.018 0.000 -5.638) 6.395 21.029 ( -1.404 0.000 4.269) 4.494 21.117 ( -9.185 0.000 2.432) 9.501 21.717 ( -3.598 0.000 9.089) 9.775 21.950 ( -10.368 0.000 5.658) 11.811 22.173 ( 0.073 0.000 1.312) 1.314 22.206 ( -1.091 0.000 0.564) 1.229 22.241 ( -0.084 0.000 14.163) 14.164 22.427 ( 4.993 0.000 -1.177) 5.130 22.818 ( -4.770 0.000 -5.682) 7.419 22.820 ( -9.347 0.000 4.841) 10.527 23.896 ( 26.535 0.000 -30.962) 40.777 24.357 ( -1.472 0.000 -12.204) 12.293 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 21.333 0.000 8.306) 22.893 1.141 ( 21.500 0.000 11.180) 24.233 1.492 ( -20.198 0.000 3.319) 20.469 1.536 ( -18.611 0.000 5.991) 19.551 1.884 ( 1.583 0.000 1.475) 2.164 1.919 ( 35.758 0.000 16.458) 39.364 1.950 ( -5.618 0.000 1.094) 5.723 2.188 ( 3.383 0.000 -1.353) 3.643 2.269 ( -4.369 0.000 -2.395) 4.983 2.371 ( -1.077 0.000 -2.961) 3.151 2.391 ( 3.992 0.000 0.015) 3.992 2.408 ( -0.498 0.000 -3.031) 3.071 2.473 ( -4.276 0.000 0.467) 4.302 2.538 ( -15.680 0.000 5.817) 16.724 2.617 ( 4.593 0.000 -0.962) 4.693 2.657 ( -2.193 0.000 0.064) 2.194 2.674 ( -0.867 0.000 -2.158) 2.325 2.717 ( -6.698 0.000 -0.953) 6.766 2.819 ( 3.320 0.000 -3.644) 4.930 2.873 ( -2.375 0.000 -6.040) 6.490 2.953 ( 0.597 0.000 -2.032) 2.118 2.959 ( -0.564 0.000 -2.364) 2.430 3.114 ( 0.521 0.000 2.116) 2.179 3.121 ( 0.524 0.000 -0.062) 0.528 3.134 ( -1.398 0.000 2.603) 2.955 3.156 ( -3.038 0.000 2.507) 3.939 3.431 ( 3.261 0.000 -2.635) 4.192 3.472 ( 0.386 0.000 -0.604) 0.717 3.515 ( 6.219 0.000 1.279) 6.349 3.558 ( -0.502 0.000 3.605) 3.640 3.592 ( -3.210 0.000 1.575) 3.575 3.623 ( -4.768 0.000 1.232) 4.925 3.708 ( 6.392 0.000 0.038) 6.392 3.804 ( -2.139 0.000 0.134) 2.143 4.174 ( 16.070 0.000 3.724) 16.496 4.346 ( -0.111 0.000 -5.951) 5.952 4.387 ( 5.373 0.000 -3.710) 6.530 4.438 ( -0.269 0.000 -2.856) 2.868 4.479 ( -2.113 0.000 -3.488) 4.079 4.578 ( -12.466 0.000 3.633) 12.984 4.795 ( 4.812 0.000 -1.702) 5.104 4.844 ( 0.648 0.000 -6.159) 6.193 5.027 ( 3.293 0.000 -2.012) 3.859 5.117 ( -5.454 0.000 -5.767) 7.938 5.201 ( 3.885 0.000 4.670) 6.074 5.372 ( -11.838 0.000 5.399) 13.011 5.455 ( 5.451 0.000 6.538) 8.512 5.575 ( -7.238 0.000 9.337) 11.813 5.618 ( 6.078 0.000 -2.096) 6.429 5.707 ( -1.420 0.000 -3.244) 3.541 5.851 ( -0.023 0.000 -2.361) 2.361 5.881 ( -2.514 0.000 -1.542) 2.949 6.004 ( 2.389 0.000 4.732) 5.301 6.116 ( -7.742 0.000 3.992) 8.711 6.257 ( 3.247 0.000 -0.085) 3.248 6.294 ( -0.810 0.000 0.006) 0.810 6.477 ( 2.298 0.000 -1.741) 2.883 6.526 ( -2.591 0.000 -2.883) 3.876 7.240 ( 14.691 0.000 -8.289) 16.869 7.474 ( -9.151 0.000 -12.883) 15.802 8.492 ( 2.469 0.000 -1.314) 2.797 8.555 ( -4.086 0.000 3.930) 5.669 8.967 ( 13.499 0.000 -8.131) 15.759 8.969 ( 10.305 0.000 0.947) 10.348 9.164 ( -7.216 0.000 -0.308) 7.222 9.243 ( -14.343 0.000 -10.053) 17.515 9.341 ( 14.628 0.000 -0.578) 14.639 9.662 ( -15.993 0.000 -3.510) 16.374 11.375 ( 2.620 0.000 1.139) 2.857 11.439 ( -4.372 0.000 2.762) 5.171 11.660 ( 3.199 0.000 2.730) 4.206 11.702 ( 6.696 0.000 6.934) 9.640 11.738 ( -4.885 0.000 1.915) 5.247 11.843 ( -7.533 0.000 6.516) 9.960 12.056 ( 5.837 0.000 2.188) 6.233 12.169 ( -5.657 0.000 3.662) 6.739 12.436 ( 5.164 0.000 -1.301) 5.326 12.519 ( -3.430 0.000 -1.831) 3.888 12.808 ( 8.112 0.000 -4.496) 9.275 12.953 ( -6.578 0.000 -4.274) 7.845 17.407 ( 1.031 0.000 14.624) 14.660 17.428 ( -1.060 0.000 14.364) 14.403 19.000 ( 7.702 0.000 5.171) 9.277 19.137 ( -5.958 0.000 5.405) 8.045 19.372 ( 1.148 0.000 -0.248) 1.174 19.439 ( -5.156 0.000 0.801) 5.218 19.808 ( 0.914 0.000 -11.468) 11.505 19.825 ( -0.773 0.000 -11.039) 11.066 19.870 ( 1.072 0.000 2.937) 3.126 19.914 ( -2.921 0.000 2.890) 4.109 19.993 ( 0.803 0.000 2.030) 2.184 20.038 ( -3.470 0.000 1.999) 4.005 20.551 ( 8.605 0.000 -0.330) 8.611 20.600 ( 7.093 0.000 -2.623) 7.562 20.640 ( 1.254 0.000 -0.124) 1.260 20.721 ( -3.113 0.000 -4.594) 5.549 20.973 ( -0.953 0.000 6.081) 6.156 21.017 ( -3.441 0.000 4.949) 6.028 21.692 ( 3.124 0.000 4.947) 5.851 21.810 ( -7.445 0.000 0.264) 7.450 22.177 ( 0.353 0.000 1.249) 1.298 22.187 ( -0.773 0.000 1.115) 1.357 22.356 ( 10.448 0.000 10.328) 14.691 22.550 ( 7.403 0.000 -2.782) 7.908 22.593 ( -13.270 0.000 6.742) 14.884 22.696 ( -7.474 0.000 -4.411) 8.678 24.192 ( 8.730 0.000 -20.371) 22.163 24.307 ( -3.985 0.000 -14.640) 15.173 ======================= Grid point 40 (16/48) ======================= q-point: ( 0.00 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 17.574 14.621) 22.861 0.739 ( 0.000 17.916 17.746) 25.217 1.367 ( 0.000 35.307 26.449) 44.115 1.863 ( 0.000 2.733 -0.483) 2.776 1.918 ( 0.000 -1.642 1.104) 1.979 2.027 ( 0.000 -1.170 -0.149) 1.180 2.177 ( 0.000 -2.617 -4.868) 5.527 2.216 ( 0.000 -2.390 0.315) 2.411 2.218 ( 0.000 -3.822 1.761) 4.208 2.288 ( 0.000 2.804 -0.643) 2.877 2.352 ( 0.000 -6.645 2.302) 7.032 2.384 ( 0.000 -0.633 0.428) 0.764 2.505 ( 0.000 -1.475 -5.244) 5.447 2.530 ( 0.000 3.307 -2.698) 4.268 2.556 ( 0.000 3.250 -2.925) 4.372 2.624 ( 0.000 1.918 -1.925) 2.718 2.706 ( 0.000 0.824 3.251) 3.354 2.848 ( 0.000 6.644 -5.333) 8.520 2.899 ( 0.000 -1.559 -4.470) 4.734 2.913 ( 0.000 0.729 0.269) 0.777 2.930 ( 0.000 2.746 0.816) 2.865 3.044 ( 0.000 -4.674 -2.372) 5.241 3.049 ( 0.000 -3.255 -1.136) 3.448 3.104 ( 0.000 0.313 -2.351) 2.372 3.242 ( 0.000 -0.768 -5.435) 5.489 3.269 ( 0.000 -0.894 2.192) 2.367 3.386 ( 0.000 0.911 12.770) 12.803 3.396 ( 0.000 3.253 1.835) 3.735 3.463 ( 0.000 7.807 -0.489) 7.822 3.562 ( 0.000 -3.556 4.314) 5.591 3.595 ( 0.000 0.093 0.113) 0.147 3.651 ( 0.000 -0.798 4.312) 4.385 3.746 ( 0.000 -3.044 2.506) 3.943 3.778 ( 0.000 2.858 1.925) 3.445 3.983 ( 0.000 3.866 3.006) 4.898 4.111 ( 0.000 5.658 -0.241) 5.663 4.262 ( 0.000 -9.099 1.808) 9.277 4.385 ( 0.000 5.289 -6.321) 8.242 4.536 ( 0.000 -2.009 0.706) 2.130 4.651 ( 0.000 -1.346 -1.161) 1.778 4.743 ( 0.000 1.380 -4.553) 4.758 4.759 ( 0.000 6.909 -3.505) 7.747 5.066 ( 0.000 -1.824 5.529) 5.822 5.121 ( 0.000 -4.219 11.567) 12.312 5.224 ( 0.000 -3.628 -10.246) 10.869 5.341 ( 0.000 -0.551 -5.496) 5.523 5.516 ( 0.000 0.244 -3.329) 3.337 5.531 ( 0.000 -0.860 -0.046) 0.861 5.604 ( 0.000 -1.485 3.085) 3.424 5.729 ( 0.000 -6.584 0.070) 6.584 5.822 ( 0.000 -5.505 3.114) 6.325 5.887 ( 0.000 -1.847 7.836) 8.051 5.906 ( 0.000 -2.473 -0.452) 2.514 6.129 ( 0.000 -9.961 0.275) 9.965 6.200 ( 0.000 -7.857 2.607) 8.278 6.240 ( 0.000 -12.026 1.424) 12.110 6.615 ( 0.000 7.704 -2.943) 8.248 6.739 ( 0.000 6.413 -6.587) 9.193 6.755 ( 0.000 13.242 1.483) 13.324 7.901 ( 0.000 8.420 -11.897) 14.575 8.499 ( 0.000 0.240 -5.240) 5.245 8.542 ( 0.000 8.976 -10.229) 13.609 8.667 ( 0.000 -6.868 1.131) 6.960 8.846 ( 0.000 0.193 -0.887) 0.908 8.850 ( 0.000 0.843 -0.656) 1.068 9.460 ( 0.000 -2.195 -6.017) 6.405 9.527 ( 0.000 5.328 0.058) 5.328 10.042 ( 0.000 3.113 -5.106) 5.980 11.338 ( 0.000 1.386 3.094) 3.390 11.528 ( 0.000 -1.987 4.638) 5.046 11.566 ( 0.000 -1.736 5.078) 5.366 11.732 ( 0.000 -1.079 0.884) 1.395 11.848 ( 0.000 -4.036 -0.367) 4.053 11.922 ( 0.000 0.867 3.193) 3.309 12.104 ( 0.000 -5.505 -0.154) 5.507 12.218 ( 0.000 0.157 2.196) 2.202 12.318 ( 0.000 1.586 0.374) 1.630 12.430 ( 0.000 -3.077 11.001) 11.423 12.607 ( 0.000 2.192 1.634) 2.735 12.989 ( 0.000 -7.054 -1.157) 7.149 17.642 ( 0.000 17.880 6.585) 19.054 18.012 ( 0.000 34.404 -27.935) 44.317 18.864 ( 0.000 4.800 6.594) 8.156 19.181 ( 0.000 -3.309 -0.754) 3.394 19.495 ( 0.000 -3.930 -1.927) 4.377 19.621 ( 0.000 -10.806 -11.604) 15.857 19.695 ( 0.000 -9.242 -7.646) 11.994 19.722 ( 0.000 -3.645 -2.581) 4.467 19.959 ( 0.000 3.853 -2.694) 4.702 19.959 ( 0.000 0.299 3.579) 3.592 20.153 ( 0.000 4.105 1.184) 4.272 20.154 ( 0.000 2.787 -0.496) 2.831 20.275 ( 0.000 2.415 1.590) 2.891 20.358 ( 0.000 1.715 0.108) 1.719 20.504 ( 0.000 -0.463 4.997) 5.018 20.643 ( 0.000 -1.355 2.950) 3.246 21.012 ( 0.000 -2.540 3.358) 4.210 21.156 ( 0.000 -8.354 -6.104) 10.346 21.236 ( 0.000 -30.225 32.086) 44.080 21.811 ( 0.000 7.092 10.526) 12.692 21.847 ( 0.000 -18.670 4.850) 19.289 22.248 ( 0.000 -6.853 0.843) 6.905 22.358 ( 0.000 3.872 1.024) 4.005 22.847 ( 0.000 -6.765 -1.900) 7.027 23.031 ( 0.000 11.922 -5.273) 13.037 23.136 ( 0.000 21.951 -0.365) 21.954 23.621 ( 0.000 18.023 -24.937) 30.768 24.325 ( 0.000 -4.377 -9.529) 10.486 ======================= Grid point 41 (17/48) ======================= q-point: ( 0.20 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 15.498 13.624 11.389) 23.569 0.911 ( 14.852 14.152 14.377) 25.051 1.590 ( 21.493 27.666 20.889) 40.789 1.821 ( -6.380 2.054 1.032) 6.782 1.861 ( -11.715 1.778 0.679) 11.868 1.910 ( -1.981 1.793 1.892) 3.275 2.094 ( -9.671 -1.374 1.450) 9.875 2.165 ( -0.061 -0.420 -1.990) 2.035 2.254 ( 0.147 -6.443 0.409) 6.458 2.277 ( -1.078 -3.491 0.429) 3.679 2.359 ( 3.234 1.100 -1.847) 3.884 2.427 ( 3.931 -4.975 -0.569) 6.366 2.479 ( -2.292 3.632 -4.974) 6.571 2.538 ( -2.506 -1.139 -1.092) 2.962 2.589 ( 2.974 -1.717 -3.607) 4.981 2.623 ( 1.663 3.678 -1.001) 4.159 2.753 ( 3.083 0.762 0.731) 3.259 2.809 ( -3.899 4.862 -4.851) 7.898 2.882 ( -2.687 -1.688 -3.924) 5.047 2.913 ( -0.202 -2.345 -1.017) 2.564 2.962 ( 2.620 5.166 1.281) 5.932 2.998 ( 0.851 -0.037 1.501) 1.726 3.089 ( -1.765 0.559 -0.942) 2.078 3.130 ( 3.020 -1.385 -4.299) 5.434 3.236 ( -0.032 -0.218 -1.853) 1.866 3.310 ( -5.466 5.437 9.088) 11.917 3.351 ( 2.464 -0.335 -0.431) 2.524 3.430 ( 1.990 3.939 0.814) 4.487 3.479 ( 1.885 4.738 -0.610) 5.136 3.550 ( 0.816 -5.539 3.219) 6.458 3.590 ( -1.804 -0.180 5.335) 5.635 3.620 ( -4.013 -1.646 -1.137) 4.484 3.727 ( 4.073 -2.059 1.332) 4.755 3.818 ( -7.413 5.110 3.296) 9.588 3.926 ( 10.015 1.652 4.330) 11.035 4.246 ( 5.249 -1.484 -0.654) 5.493 4.286 ( 2.702 -7.449 0.240) 7.928 4.405 ( 2.046 5.503 -6.448) 8.720 4.571 ( 0.562 1.106 -1.718) 2.119 4.683 ( 3.655 -2.006 -0.949) 4.276 4.752 ( -0.622 1.684 -0.394) 1.838 4.786 ( 3.064 3.205 -6.015) 7.473 5.042 ( -1.980 1.000 3.997) 4.571 5.078 ( -3.253 -6.462 4.841) 8.704 5.210 ( -1.984 -2.066 -5.454) 6.161 5.343 ( -0.468 -3.320 -2.229) 4.027 5.487 ( -3.863 -3.571 2.769) 5.945 5.535 ( 0.875 -0.188 0.771) 1.181 5.640 ( 4.050 0.467 -1.919) 4.505 5.741 ( -0.749 -2.910 3.681) 4.752 5.800 ( 0.441 -1.841 -0.552) 1.972 5.896 ( -1.132 -2.505 -0.597) 2.813 5.956 ( 4.216 -9.964 3.158) 11.271 6.059 ( -5.821 -6.372 1.183) 8.711 6.168 ( -3.356 -8.132 3.508) 9.471 6.215 ( -1.039 -8.883 1.393) 9.051 6.522 ( -2.162 7.880 -2.935) 8.682 6.705 ( -3.317 12.084 -0.976) 12.569 6.978 ( 15.030 3.128 -5.965) 16.470 7.741 ( -11.922 5.063 -10.797) 16.863 8.528 ( -0.107 3.966 -5.605) 6.867 8.560 ( 1.624 0.891 0.226) 1.866 8.711 ( 6.473 -3.842 -3.906) 8.480 8.899 ( 5.275 2.898 -1.228) 6.143 9.026 ( 14.250 2.624 -3.818) 14.984 9.391 ( -6.848 -2.192 -6.787) 9.887 9.471 ( -5.506 5.511 -0.307) 7.796 9.955 ( -8.838 3.306 -5.063) 10.709 11.348 ( 0.995 1.236 2.556) 3.008 11.533 ( -3.645 -0.237 5.251) 6.397 11.557 ( 2.690 -3.993 5.985) 7.681 11.675 ( -3.185 1.992 2.418) 4.467 11.789 ( -3.125 -2.635 -0.447) 4.112 11.939 ( 0.607 -0.873 3.371) 3.534 12.070 ( -6.651 4.219 6.598) 10.275 12.193 ( 2.420 -6.438 0.010) 6.878 12.312 ( 1.530 -0.049 -1.681) 2.274 12.537 ( 4.085 -3.902 4.055) 6.954 12.606 ( 1.813 0.237 2.071) 2.763 12.958 ( -3.260 -6.990 -0.641) 7.739 17.647 ( 0.558 18.734 6.294) 19.771 17.879 ( -9.868 32.707 -12.231) 36.287 18.920 ( 5.503 4.811 5.829) 9.349 19.199 ( 1.422 -1.221 0.139) 1.879 19.437 ( -5.825 -0.315 -0.978) 5.915 19.559 ( -8.709 -1.222 3.948) 9.640 19.620 ( 0.278 -12.412 -11.381) 16.842 19.698 ( -1.168 -10.545 -9.236) 14.067 19.899 ( -1.071 1.866 1.809) 2.810 20.005 ( 0.443 2.030 -0.364) 2.110 20.072 ( -5.308 3.954 3.305) 7.398 20.153 ( -2.365 3.276 2.471) 4.736 20.386 ( 9.777 2.651 1.524) 10.244 20.442 ( 7.464 0.377 -2.345) 7.833 20.565 ( 5.557 -0.121 2.529) 6.107 20.704 ( 3.249 -0.807 -3.294) 4.696 21.007 ( -1.135 -2.112 3.784) 4.480 21.024 ( -6.421 -7.627 4.530) 10.951 21.377 ( 6.576 -23.412 14.029) 28.074 21.746 ( -5.187 -10.895 3.633) 12.602 21.932 ( 7.147 -4.048 8.261) 11.649 22.255 ( 0.225 -8.156 0.428) 8.170 22.345 ( -1.067 4.662 1.263) 4.946 22.590 ( -14.253 7.561 1.325) 16.188 22.998 ( -2.748 14.204 -4.984) 15.302 23.088 ( -5.448 20.211 1.119) 20.962 23.886 ( 15.986 -1.603 -22.590) 27.721 24.305 ( -2.105 -4.968 -10.121) 11.469 ======================= Grid point 42 (18/48) ======================= q-point: ( 0.40 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 19.543 9.430 6.576) 22.674 1.236 ( 18.513 8.615 10.057) 22.762 1.552 ( -17.755 5.570 3.223) 18.885 1.594 ( -17.407 5.002 5.777) 19.011 1.881 ( 2.560 0.846 2.814) 3.897 1.944 ( -5.026 -0.725 1.574) 5.316 2.128 ( 25.967 15.890 9.868) 32.002 2.183 ( 1.731 -1.486 -1.167) 2.563 2.220 ( -1.937 -5.410 -0.773) 5.798 2.331 ( 4.725 -3.121 0.626) 5.697 2.377 ( -1.869 0.343 -2.150) 2.869 2.440 ( -0.166 1.148 -2.877) 3.102 2.465 ( -3.032 0.489 -1.879) 3.601 2.518 ( 1.283 -3.367 -0.115) 3.605 2.640 ( 0.181 0.578 -0.755) 0.968 2.645 ( 0.024 0.709 -1.901) 2.029 2.709 ( -4.758 2.350 -1.228) 5.447 2.739 ( -9.844 2.039 2.958) 10.480 2.834 ( -1.449 2.395 -4.363) 5.184 2.850 ( -2.302 1.834 -4.996) 5.799 2.992 ( 1.613 3.224 1.908) 4.079 3.030 ( -1.560 -2.198 2.390) 3.602 3.062 ( 2.150 5.165 -0.497) 5.617 3.117 ( -3.698 2.114 1.897) 4.662 3.204 ( 1.342 1.636 -3.643) 4.213 3.235 ( -1.104 3.392 -2.152) 4.166 3.414 ( 3.241 -0.118 0.065) 3.244 3.468 ( 0.872 1.698 4.037) 4.466 3.492 ( -1.386 -2.987 1.759) 3.733 3.515 ( -2.641 -2.398 2.663) 4.452 3.608 ( 4.628 3.375 0.723) 5.774 3.671 ( 4.358 -1.869 -0.959) 4.837 3.712 ( -3.195 3.628 1.805) 5.160 3.764 ( -1.707 -2.743 0.699) 3.305 4.147 ( 11.111 -4.025 2.918) 12.173 4.265 ( -1.393 -11.313 1.104) 11.452 4.387 ( 6.152 4.017 -0.671) 7.378 4.448 ( 1.492 5.387 -5.945) 8.160 4.547 ( -1.390 3.885 -4.229) 5.908 4.632 ( -10.006 3.488 2.281) 10.840 4.777 ( 5.214 -1.634 -1.620) 5.699 4.841 ( -0.085 0.308 -5.247) 5.257 5.035 ( 2.366 -0.142 -1.329) 2.717 5.060 ( 1.457 -5.681 1.178) 5.982 5.153 ( -2.438 -1.406 0.714) 2.903 5.239 ( -9.010 -8.210 3.475) 12.675 5.482 ( 4.162 -0.137 4.405) 6.062 5.571 ( -2.386 -0.998 3.166) 4.088 5.666 ( 2.291 2.612 0.552) 3.518 5.721 ( -1.171 0.353 -1.079) 1.631 5.829 ( 1.345 -2.189 -2.423) 3.532 5.862 ( -2.188 -2.061 -1.163) 3.223 5.944 ( -0.000 -5.939 2.489) 6.439 6.003 ( -4.029 -8.815 0.596) 9.711 6.155 ( 2.769 -7.823 3.873) 9.157 6.199 ( -1.279 -8.052 1.956) 8.384 6.542 ( 3.348 7.410 -2.783) 8.594 6.624 ( -4.690 9.559 -2.123) 10.857 7.263 ( 14.223 0.845 -8.889) 16.793 7.514 ( -12.084 1.019 -10.709) 16.178 8.534 ( 0.789 3.057 -1.427) 3.465 8.555 ( -1.223 1.769 1.907) 2.874 8.896 ( 11.267 -5.536 -6.409) 14.095 9.018 ( 4.140 -0.052 -1.533) 4.415 9.188 ( -3.331 1.740 -4.941) 6.208 9.258 ( -6.016 7.472 -1.962) 9.791 9.437 ( 10.347 5.309 -3.979) 12.291 9.720 ( -14.964 4.117 -4.879) 16.269 11.380 ( 2.535 0.669 2.255) 3.458 11.446 ( -4.238 0.801 3.278) 5.417 11.628 ( 3.279 -5.188 5.773) 8.425 11.652 ( -0.220 -0.768 2.746) 2.860 11.759 ( 1.220 1.000 2.557) 3.004 11.857 ( -7.339 0.434 6.069) 9.533 12.064 ( 4.278 -0.067 1.591) 4.564 12.155 ( -4.498 -2.195 1.144) 5.134 12.408 ( 6.201 -1.620 -1.671) 6.624 12.510 ( -4.102 -0.526 0.231) 4.142 12.723 ( 7.737 -5.540 1.972) 9.718 12.864 ( -6.454 -6.625 0.486) 9.261 17.668 ( 1.903 21.400 5.053) 22.070 17.732 ( -5.149 26.356 0.906) 26.869 19.054 ( 7.806 4.769 4.659) 10.265 19.186 ( -4.550 3.884 3.838) 7.108 19.361 ( 0.509 -1.224 -1.222) 1.803 19.431 ( -5.419 -1.081 0.426) 5.542 19.637 ( 1.400 -12.860 -10.654) 16.759 19.669 ( -1.767 -11.912 -10.039) 15.678 19.909 ( 2.120 2.330 1.631) 3.547 19.975 ( -4.425 3.546 3.059) 6.443 20.025 ( 2.013 2.095 1.848) 3.443 20.085 ( -3.938 3.014 3.314) 5.964 20.569 ( 8.054 1.627 -0.177) 8.219 20.598 ( 7.188 0.024 -2.020) 7.466 20.650 ( 1.578 0.840 0.103) 1.790 20.713 ( -2.934 -0.627 -3.593) 4.681 20.937 ( -0.696 -3.424 4.844) 5.972 20.977 ( -2.838 -3.252 4.255) 6.061 21.483 ( 5.959 -16.275 7.637) 18.940 21.619 ( -7.616 -14.424 3.626) 16.709 22.091 ( 8.303 -5.570 3.116) 10.473 22.218 ( -4.595 -7.308 -0.387) 8.641 22.348 ( 2.007 4.074 3.036) 5.463 22.417 ( -5.274 4.830 3.559) 7.988 22.950 ( -1.329 17.842 -2.574) 18.076 22.978 ( -4.451 21.039 0.228) 21.506 24.115 ( 8.582 -6.910 -16.176) 19.572 24.240 ( -4.815 -6.265 -12.104) 14.455 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.000 23.012 2.432) 23.140 1.150 ( 0.000 21.084 9.947) 23.313 1.814 ( 0.000 -8.330 0.865) 8.374 1.924 ( 0.000 -12.260 2.200) 12.456 1.943 ( 0.000 3.635 0.819) 3.726 2.041 ( 0.000 -3.446 -0.949) 3.575 2.061 ( 0.000 27.315 11.850) 29.774 2.139 ( 0.000 -3.332 -0.181) 3.337 2.160 ( 0.000 -2.176 -0.036) 2.176 2.313 ( 0.000 1.053 0.490) 1.162 2.360 ( 0.000 0.402 -1.293) 1.354 2.367 ( 0.000 2.447 -0.921) 2.615 2.490 ( 0.000 0.033 -3.250) 3.250 2.590 ( 0.000 0.508 -4.622) 4.650 2.596 ( 0.000 2.221 -4.187) 4.740 2.675 ( 0.000 0.719 -0.481) 0.865 2.751 ( 0.000 3.560 3.663) 5.108 2.872 ( 0.000 -1.067 -4.308) 4.438 2.873 ( 0.000 -1.070 -1.738) 2.041 2.919 ( 0.000 -3.105 2.240) 3.829 2.978 ( 0.000 1.703 -2.758) 3.242 2.988 ( 0.000 -0.635 1.129) 1.295 3.051 ( 0.000 4.967 -2.092) 5.389 3.106 ( 0.000 -0.817 0.466) 0.941 3.208 ( 0.000 -3.651 0.357) 3.668 3.251 ( 0.000 -0.422 -2.002) 2.046 3.371 ( 0.000 -1.165 3.602) 3.785 3.418 ( 0.000 -1.209 2.061) 2.390 3.564 ( 0.000 3.751 8.486) 9.278 3.614 ( 0.000 1.382 0.238) 1.402 3.620 ( 0.000 6.521 0.190) 6.524 3.667 ( 0.000 1.142 0.716) 1.348 3.697 ( 0.000 -1.440 1.866) 2.357 3.858 ( 0.000 3.456 1.002) 3.599 4.040 ( 0.000 -9.526 7.712) 12.256 4.059 ( 0.000 2.323 1.018) 2.536 4.229 ( 0.000 5.276 0.076) 5.276 4.419 ( 0.000 -2.825 -2.537) 3.797 4.527 ( 0.000 1.029 1.835) 2.104 4.621 ( 0.000 -2.037 0.783) 2.182 4.874 ( 0.000 11.050 -4.743) 12.025 4.918 ( 0.000 7.844 -3.674) 8.662 5.006 ( 0.000 0.382 -0.611) 0.720 5.137 ( 0.000 -3.617 -3.421) 4.978 5.172 ( 0.000 4.844 8.447) 9.737 5.307 ( 0.000 -3.174 -2.488) 4.033 5.397 ( 0.000 -9.619 0.697) 9.644 5.513 ( 0.000 -3.490 -1.956) 4.001 5.575 ( 0.000 0.012 1.754) 1.754 5.669 ( 0.000 -1.550 -2.946) 3.329 5.760 ( 0.000 -0.475 -0.320) 0.572 5.799 ( 0.000 -6.308 3.610) 7.268 5.844 ( 0.000 -3.435 -0.178) 3.439 5.923 ( 0.000 -7.075 -0.132) 7.076 6.004 ( 0.000 -9.670 2.864) 10.085 6.023 ( 0.000 -8.974 1.216) 9.056 6.774 ( 0.000 6.649 -6.144) 9.053 6.840 ( 0.000 3.266 -8.894) 9.475 7.091 ( 0.000 18.772 2.042) 18.883 7.804 ( 0.000 -12.679 0.796) 12.704 8.505 ( 0.000 0.311 -5.500) 5.508 8.545 ( 0.000 -2.675 -5.988) 6.558 8.814 ( 0.000 8.182 -7.462) 11.074 8.851 ( 0.000 0.245 -0.543) 0.596 8.895 ( 0.000 6.960 -1.680) 7.160 9.336 ( 0.000 -8.333 -8.045) 11.583 9.725 ( 0.000 11.751 1.826) 11.892 10.070 ( 0.000 -1.609 -4.845) 5.105 11.354 ( 0.000 0.330 1.783) 1.813 11.466 ( 0.000 -3.941 0.552) 3.980 11.591 ( 0.000 4.295 5.487) 6.968 11.721 ( 0.000 0.881 2.563) 2.710 11.775 ( 0.000 -3.060 1.336) 3.339 11.944 ( 0.000 2.021 1.176) 2.339 11.988 ( 0.000 -8.205 0.223) 8.208 12.143 ( 0.000 -5.790 3.555) 6.794 12.390 ( 0.000 0.584 8.024) 8.045 12.394 ( 0.000 3.496 -3.966) 5.287 12.666 ( 0.000 3.511 8.148) 8.872 12.855 ( 0.000 -5.632 5.859) 8.127 18.105 ( 0.000 25.817 -6.224) 26.556 18.557 ( 0.000 21.502 -29.842) 36.782 18.993 ( 0.000 7.240 5.090) 8.850 19.036 ( 0.000 -12.943 -8.718) 15.605 19.302 ( 0.000 -11.891 -1.928) 12.046 19.355 ( 0.000 -15.855 -18.063) 24.034 19.590 ( 0.000 -0.734 -0.423) 0.847 19.649 ( 0.000 -3.054 1.760) 3.525 19.974 ( 0.000 1.058 1.628) 1.941 20.001 ( 0.000 0.589 -1.687) 1.787 20.208 ( 0.000 2.211 -0.289) 2.230 20.222 ( 0.000 1.953 -0.306) 1.977 20.360 ( 0.000 5.199 3.829) 6.456 20.408 ( 0.000 3.088 3.713) 4.829 20.488 ( 0.000 -1.117 5.087) 5.209 20.588 ( 0.000 -4.392 15.296) 15.914 20.921 ( 0.000 -2.239 4.315) 4.861 20.985 ( 0.000 -1.283 5.362) 5.514 20.991 ( 0.000 -6.425 -3.727) 7.428 21.452 ( 0.000 -18.974 4.437) 19.486 22.025 ( 0.000 13.366 10.004) 16.695 22.179 ( 0.000 0.411 2.350) 2.386 22.353 ( 0.000 -3.742 1.397) 3.994 22.634 ( 0.000 -13.331 2.941) 13.652 23.321 ( 0.000 14.770 -7.616) 16.618 23.562 ( 0.000 17.989 -1.280) 18.034 23.757 ( 0.000 0.037 -13.933) 13.933 24.191 ( 0.000 -8.875 -5.309) 10.341 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.20 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 8.620 19.056 4.451) 21.383 1.264 ( 9.555 19.073 8.059) 22.804 1.802 ( -1.540 -5.609 1.283) 5.956 1.889 ( -3.996 -0.415 1.664) 4.349 1.933 ( -3.995 2.409 1.668) 4.955 1.995 ( -0.352 -10.970 1.539) 11.083 2.062 ( -8.252 -0.702 2.694) 8.709 2.171 ( 0.445 -4.289 0.161) 4.315 2.188 ( 8.598 19.100 7.133) 22.127 2.244 ( -1.454 4.810 0.968) 5.118 2.342 ( 0.870 -3.186 -2.454) 4.115 2.399 ( 2.291 2.451 -2.156) 3.988 2.520 ( -0.545 -0.392 -0.931) 1.148 2.549 ( -2.121 1.938 -6.301) 6.925 2.580 ( 0.772 1.232 -4.433) 4.666 2.688 ( 0.279 1.952 0.470) 2.027 2.793 ( 1.959 3.084 1.170) 3.836 2.812 ( -4.883 -2.237 -0.662) 5.412 2.881 ( 0.468 -0.025 -3.422) 3.454 2.895 ( -0.822 0.461 -2.929) 3.077 3.009 ( 1.465 0.678 1.631) 2.295 3.021 ( 4.118 -0.345 0.780) 4.206 3.076 ( -0.357 -1.549 -0.383) 1.635 3.136 ( 4.839 2.345 -3.938) 6.665 3.195 ( 0.181 -2.142 1.565) 2.659 3.335 ( 4.864 -2.157 -0.297) 5.329 3.399 ( 2.997 1.515 2.034) 3.926 3.499 ( 6.794 -0.641 0.417) 6.837 3.516 ( -5.212 6.226 6.049) 10.125 3.582 ( -1.900 4.671 1.356) 5.222 3.612 ( -3.935 1.088 -0.132) 4.085 3.641 ( -0.929 4.089 3.370) 5.380 3.702 ( 2.241 -0.172 1.084) 2.496 3.886 ( -3.362 -0.140 0.708) 3.439 3.963 ( -1.011 1.324 3.470) 3.849 4.025 ( -1.511 -9.710 7.463) 12.340 4.317 ( 6.663 2.801 -0.489) 7.244 4.456 ( 3.751 -1.585 -2.640) 4.854 4.591 ( 5.600 0.831 1.314) 5.812 4.654 ( 3.088 -1.214 0.169) 3.323 4.846 ( -2.407 7.984 -4.223) 9.347 4.902 ( -2.705 6.567 -3.393) 7.871 4.988 ( -2.413 0.094 0.288) 2.432 5.084 ( -3.422 0.673 -0.729) 3.563 5.176 ( -0.629 1.421 4.285) 4.558 5.257 ( -5.761 -4.856 -2.108) 7.824 5.379 ( 0.156 -6.883 1.914) 7.146 5.520 ( 0.255 -4.581 -0.805) 4.658 5.617 ( 3.519 -1.771 1.045) 4.075 5.693 ( 1.688 -0.731 -2.203) 2.870 5.757 ( -0.284 -4.581 0.849) 4.667 5.780 ( -1.210 -2.806 1.421) 3.370 5.848 ( 0.464 -3.212 -1.556) 3.599 5.914 ( -1.938 -7.107 -1.253) 7.473 5.972 ( -0.919 -8.008 4.575) 9.268 6.040 ( 0.704 -7.618 2.008) 7.910 6.722 ( -0.656 10.487 -6.126) 12.163 6.975 ( 5.650 4.887 -7.447) 10.548 7.050 ( -0.467 11.613 -0.836) 11.652 7.671 ( -11.190 -10.015 -2.322) 15.195 8.530 ( 2.122 0.653 -2.405) 3.273 8.611 ( 6.223 -2.331 -6.220) 9.102 8.746 ( -3.474 7.484 -2.031) 8.497 8.920 ( 4.732 -0.682 -0.816) 4.850 9.094 ( 15.497 3.936 -6.400) 17.223 9.301 ( -2.259 -5.289 -8.063) 9.904 9.664 ( -6.114 11.261 1.166) 12.866 9.986 ( -8.463 -1.389 -5.199) 10.029 11.372 ( 1.490 0.834 1.738) 2.437 11.465 ( 0.836 -4.308 3.072) 5.357 11.570 ( -3.061 3.678 5.496) 7.288 11.697 ( -2.901 0.279 3.938) 4.899 11.756 ( 0.141 -0.014 0.284) 0.317 11.931 ( -1.197 0.509 1.040) 1.665 12.016 ( -0.451 -9.081 0.440) 9.103 12.082 ( -3.237 -4.470 3.500) 6.535 12.359 ( 1.312 4.484 -0.925) 4.763 12.488 ( 5.301 -0.891 4.366) 6.925 12.642 ( -2.288 2.937 7.258) 8.157 12.827 ( -2.953 -5.524 5.899) 8.604 18.125 ( 2.105 26.357 -6.873) 27.320 18.462 ( -8.224 24.589 -23.659) 35.100 19.032 ( 3.926 2.344 -0.107) 4.574 19.097 ( 5.594 -8.715 -4.919) 11.465 19.315 ( 1.161 -9.808 -2.851) 10.280 19.327 ( -2.579 -16.197 -16.378) 23.178 19.535 ( -5.707 -1.791 -0.101) 5.982 19.557 ( -6.430 -0.841 1.667) 6.696 19.947 ( -0.655 2.569 1.798) 3.204 20.020 ( 0.694 -0.302 0.378) 0.847 20.159 ( -4.752 3.750 3.400) 6.943 20.202 ( -2.446 1.374 3.179) 4.240 20.458 ( 8.584 3.103 0.977) 9.180 20.471 ( 6.087 3.586 3.742) 7.994 20.553 ( 6.113 -1.250 1.912) 6.526 20.668 ( 5.229 -3.552 5.736) 8.536 20.906 ( -1.692 -1.635 1.854) 2.995 20.965 ( -1.557 -0.751 3.152) 3.595 21.032 ( 4.020 -10.671 3.778) 12.012 21.407 ( -4.511 -17.988 4.326) 19.043 22.047 ( 2.136 11.039 8.245) 13.943 22.175 ( -0.571 0.479 2.402) 2.515 22.353 ( 0.133 -3.397 1.724) 3.812 22.556 ( -6.720 -8.706 2.870) 11.366 23.314 ( -0.372 15.762 -6.390) 17.012 23.517 ( -4.620 19.845 -0.855) 20.394 23.811 ( 5.230 -5.754 -12.538) 14.754 24.157 ( -3.483 -9.634 -5.769) 11.757 ======================= Grid point 47 (21/48) ======================= q-point: ( 0.40 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 14.720 12.670 4.711) 19.985 1.472 ( 11.664 13.766 6.799) 19.282 1.695 ( -10.599 7.193 3.655) 13.321 1.715 ( -13.142 6.599 4.066) 15.258 1.891 ( -0.942 -0.921 2.877) 3.164 1.904 ( -3.238 -3.326 1.779) 4.972 2.026 ( 2.138 -11.517 1.846) 11.858 2.090 ( -4.793 -8.059 1.745) 9.537 2.273 ( 5.423 0.836 -2.450) 6.009 2.379 ( -3.107 0.299 -3.127) 4.418 2.397 ( 2.266 -3.832 -2.669) 5.191 2.424 ( 3.938 2.190 -1.097) 4.638 2.507 ( 3.035 4.499 0.118) 5.428 2.529 ( 0.028 5.222 -3.738) 6.422 2.640 ( 3.702 -0.482 -2.347) 4.410 2.683 ( -0.216 2.274 0.478) 2.333 2.737 ( 0.417 3.272 1.183) 3.504 2.816 ( -1.715 4.282 0.170) 4.616 2.873 ( -0.291 0.440 -6.160) 6.183 2.888 ( -0.934 1.356 -5.949) 6.172 3.018 ( 1.325 1.001 -1.035) 1.957 3.067 ( -0.470 -1.554 0.135) 1.629 3.116 ( 2.580 -0.722 3.086) 4.087 3.170 ( -3.570 2.005 3.518) 5.398 3.231 ( 5.049 4.658 -0.649) 6.900 3.350 ( -8.230 9.538 1.583) 12.696 3.409 ( 3.130 -1.173 -0.853) 3.450 3.450 ( 0.461 4.175 0.580) 4.241 3.543 ( -1.777 2.681 4.508) 5.538 3.546 ( -1.738 3.268 2.454) 4.441 3.637 ( 6.172 0.632 0.573) 6.231 3.669 ( 2.815 2.053 2.176) 4.108 3.725 ( -0.334 -0.894 1.124) 1.474 3.771 ( -5.440 1.489 1.628) 5.871 3.991 ( 1.095 -13.995 5.009) 14.905 4.011 ( -0.379 -9.814 4.184) 10.675 4.481 ( 10.606 4.274 -0.539) 11.448 4.554 ( 6.276 2.415 -2.453) 7.158 4.637 ( -3.186 5.587 -2.921) 7.064 4.720 ( -7.610 3.082 1.026) 8.274 4.755 ( 3.691 1.447 -1.363) 4.192 4.865 ( -2.004 1.758 -3.221) 4.181 4.926 ( 0.605 -4.927 2.017) 5.358 5.032 ( -4.986 -3.269 1.735) 6.210 5.131 ( -1.885 1.019 -0.653) 2.240 5.155 ( -2.762 2.156 -0.019) 3.504 5.427 ( 4.016 -5.392 2.361) 7.126 5.501 ( -2.851 -6.766 1.623) 7.520 5.677 ( 2.751 -2.186 -0.434) 3.540 5.705 ( -0.355 -1.249 -0.673) 1.462 5.746 ( 0.390 -7.396 0.488) 7.423 5.784 ( -0.874 -3.901 -1.214) 4.178 5.842 ( -0.498 -2.440 -0.111) 2.493 5.866 ( -1.670 -1.236 -0.981) 2.298 5.997 ( 2.756 -6.613 3.717) 8.071 6.039 ( -1.107 -6.864 2.371) 7.345 6.768 ( 5.045 13.502 -4.826) 15.200 6.891 ( -7.118 15.510 -2.723) 17.281 7.223 ( 11.571 -5.348 -8.470) 15.305 7.446 ( -11.739 -7.809 -6.600) 15.567 8.585 ( 3.557 3.300 -0.851) 4.926 8.657 ( -3.510 6.268 -1.337) 7.308 8.779 ( 8.427 -5.478 -3.951) 10.800 8.929 ( -5.268 -6.214 -2.410) 8.495 9.307 ( 7.445 6.786 -4.379) 10.984 9.414 ( 8.286 5.012 -6.719) 11.787 9.533 ( -1.625 5.619 -1.792) 6.118 9.764 ( -14.147 -0.797 -5.980) 15.380 11.405 ( 2.463 1.659 3.450) 4.552 11.480 ( -5.155 2.673 5.572) 8.048 11.524 ( 4.930 -4.555 5.623) 8.757 11.624 ( -4.771 -2.360 4.885) 7.225 11.785 ( 2.765 2.331 0.883) 3.723 11.865 ( -5.257 1.075 2.131) 5.774 12.004 ( 1.894 -5.780 -1.569) 6.281 12.051 ( -2.137 -7.173 -1.317) 7.600 12.435 ( 5.713 4.281 1.771) 7.355 12.535 ( -3.244 3.295 5.296) 7.030 12.636 ( 4.565 -3.354 5.245) 7.720 12.744 ( -5.460 -5.024 5.793) 9.413 18.188 ( 4.552 27.464 -9.270) 29.341 18.303 ( -7.480 27.598 -14.634) 32.121 19.130 ( 5.798 -4.526 -6.543) 9.844 19.208 ( 2.553 -4.499 -2.518) 5.754 19.265 ( -0.521 -11.192 -12.100) 16.491 19.340 ( -0.885 -5.141 -2.090) 5.620 19.417 ( -3.426 -4.723 -0.337) 5.844 19.455 ( -4.550 -3.675 -1.693) 6.089 19.969 ( 3.067 3.329 3.180) 5.532 20.049 ( 1.591 0.833 4.063) 4.442 20.056 ( -4.162 3.469 4.263) 6.894 20.128 ( -4.673 0.963 5.100) 6.984 20.595 ( 6.645 1.093 -0.926) 6.797 20.629 ( 6.204 2.838 1.071) 6.905 20.661 ( 3.557 -0.157 0.460) 3.590 20.703 ( -1.814 -0.564 -0.321) 1.926 20.877 ( -0.160 -0.766 1.442) 1.640 20.918 ( -3.244 -1.255 3.196) 4.723 21.147 ( 7.371 -14.897 6.108) 17.707 21.291 ( -7.243 -16.261 4.720) 18.417 22.099 ( 3.060 5.949 4.788) 8.227 22.151 ( -2.053 1.824 2.780) 3.908 22.368 ( 1.870 -3.101 2.444) 4.370 22.434 ( -5.137 -4.298 2.871) 7.287 23.329 ( 2.380 18.385 -3.696) 18.904 23.409 ( -5.684 20.436 -1.534) 21.267 23.933 ( 7.002 -10.661 -9.541) 15.928 24.063 ( -6.141 -10.989 -7.175) 14.489 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 0.000 -14.380 0.722) 14.398 1.543 ( 0.000 14.380 0.722) 14.398 1.574 ( 0.000 -16.295 4.922) 17.023 1.574 ( 0.000 16.296 4.922) 17.023 2.003 ( 0.000 -1.885 0.851) 2.069 2.003 ( 0.000 1.885 0.851) 2.069 2.110 ( 0.000 -0.869 -0.703) 1.118 2.110 ( 0.000 0.869 -0.703) 1.118 2.335 ( 0.000 -1.433 -0.980) 1.737 2.335 ( 0.000 1.433 -0.980) 1.737 2.416 ( 0.000 -1.637 -2.805) 3.248 2.416 ( 0.000 1.637 -2.805) 3.248 2.552 ( 0.000 -6.902 3.232) 7.621 2.552 ( 0.000 6.902 3.232) 7.621 2.626 ( 0.000 -2.154 -5.172) 5.603 2.626 ( 0.000 2.154 -5.172) 5.603 2.833 ( 0.000 -4.166 2.516) 4.867 2.833 ( 0.000 4.166 2.516) 4.867 2.859 ( 0.000 -0.178 -4.090) 4.094 2.859 ( 0.000 0.178 -4.090) 4.094 3.020 ( 0.000 -1.296 1.407) 1.913 3.020 ( 0.000 1.296 1.407) 1.913 3.090 ( 0.000 -3.954 5.955) 7.148 3.090 ( 0.000 3.954 5.955) 7.148 3.190 ( 0.000 -6.159 -4.850) 7.839 3.190 ( 0.000 6.159 -4.850) 7.839 3.387 ( 0.000 -1.422 0.686) 1.578 3.387 ( 0.000 1.422 0.686) 1.578 3.624 ( 0.000 -1.089 3.301) 3.476 3.624 ( 0.000 1.089 3.301) 3.476 3.679 ( 0.000 -0.203 0.876) 0.899 3.679 ( 0.000 0.203 0.876) 0.899 3.758 ( 0.000 -7.667 5.068) 9.191 3.758 ( 0.000 7.667 5.068) 9.191 4.045 ( 0.000 -3.801 2.763) 4.699 4.045 ( 0.000 3.801 2.763) 4.699 4.328 ( 0.000 -4.806 -0.568) 4.839 4.328 ( 0.000 4.806 -0.568) 4.839 4.569 ( 0.000 -2.701 2.055) 3.394 4.569 ( 0.000 2.701 2.055) 3.394 4.980 ( 0.000 -1.719 -5.344) 5.614 4.980 ( 0.000 1.719 -5.344) 5.614 5.189 ( 0.000 -8.854 0.895) 8.899 5.189 ( 0.000 8.854 0.895) 8.899 5.192 ( 0.000 -7.923 1.537) 8.071 5.192 ( 0.000 7.923 1.538) 8.071 5.321 ( 0.000 -11.141 0.229) 11.144 5.321 ( 0.000 11.141 0.229) 11.144 5.612 ( 0.000 -2.908 -0.897) 3.044 5.612 ( 0.000 2.908 -0.897) 3.044 5.760 ( 0.000 -2.523 -0.303) 2.541 5.760 ( 0.000 2.523 -0.303) 2.541 5.829 ( 0.000 -4.363 -2.025) 4.810 5.829 ( 0.000 4.363 -2.025) 4.810 5.900 ( 0.000 -0.390 3.264) 3.287 5.900 ( 0.000 0.390 3.264) 3.287 6.860 ( 0.000 -1.529 -8.500) 8.636 6.860 ( 0.000 1.529 -8.500) 8.636 7.479 ( 0.000 -18.259 2.237) 18.395 7.479 ( 0.000 18.259 2.237) 18.396 8.514 ( 0.000 -0.739 -5.804) 5.850 8.514 ( 0.000 0.739 -5.804) 5.850 8.854 ( 0.000 -0.071 -0.841) 0.844 8.854 ( 0.000 0.071 -0.841) 0.844 9.131 ( 0.000 -11.631 -7.099) 13.626 9.131 ( 0.000 11.631 -7.099) 13.626 9.954 ( 0.000 -9.416 -1.442) 9.526 9.954 ( 0.000 9.416 -1.442) 9.526 11.386 ( 0.000 -3.157 -0.732) 3.241 11.386 ( 0.000 3.157 -0.732) 3.241 11.692 ( 0.000 -4.506 5.018) 6.744 11.692 ( 0.000 4.506 5.018) 6.744 11.811 ( 0.000 -7.113 1.843) 7.347 11.811 ( 0.000 7.113 1.843) 7.347 12.022 ( 0.000 -5.312 1.489) 5.517 12.022 ( 0.000 5.312 1.489) 5.517 12.420 ( 0.000 -0.910 0.195) 0.930 12.420 ( 0.000 0.910 0.195) 0.930 12.751 ( 0.000 -4.726 9.584) 10.686 12.751 ( 0.000 4.726 9.584) 10.686 18.634 ( 0.000 -24.553 -14.421) 28.475 18.634 ( 0.000 24.553 -14.421) 28.475 18.964 ( 0.000 -19.115 -19.199) 27.092 18.964 ( 0.000 19.115 -19.199) 27.092 19.142 ( 0.000 -7.390 -0.366) 7.399 19.142 ( 0.000 7.390 -0.366) 7.399 19.602 ( 0.000 -1.544 1.226) 1.972 19.602 ( 0.000 1.544 1.226) 1.972 19.995 ( 0.000 -0.856 -0.348) 0.924 19.995 ( 0.000 0.856 -0.348) 0.924 20.236 ( 0.000 -0.408 -0.743) 0.848 20.236 ( 0.000 0.408 -0.743) 0.848 20.441 ( 0.000 -2.211 1.493) 2.668 20.441 ( 0.000 2.211 1.493) 2.668 20.494 ( 0.000 -3.824 14.045) 14.556 20.494 ( 0.000 3.824 14.045) 14.556 20.917 ( 0.000 -0.980 -0.995) 1.396 20.917 ( 0.000 0.980 -0.995) 1.396 21.112 ( 0.000 -13.190 3.441) 13.631 21.112 ( 0.000 13.190 3.441) 13.631 22.247 ( 0.000 -5.367 2.429) 5.891 22.247 ( 0.000 5.367 2.429) 5.891 22.330 ( 0.000 -15.726 7.451) 17.402 22.330 ( 0.000 15.726 7.451) 17.402 23.585 ( 0.000 -10.098 -10.125) 14.300 23.585 ( 0.000 10.098 -10.125) 14.300 23.955 ( 0.000 -14.200 -1.827) 14.318 23.955 ( 0.000 14.200 -1.827) 14.318 ======================= Grid point 52 (23/48) ======================= q-point: ( 0.20 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 3.584 -16.237 1.333) 16.681 1.567 ( 3.584 16.237 1.333) 16.681 1.641 ( 5.324 -16.831 5.068) 18.366 1.641 ( 5.324 16.831 5.068) 18.366 1.957 ( -4.451 -0.488 1.713) 4.794 1.957 ( -4.451 0.488 1.713) 4.794 2.081 ( -4.946 -2.991 1.416) 5.951 2.081 ( -4.946 2.991 1.416) 5.951 2.279 ( -2.150 -2.643 -2.111) 4.008 2.279 ( -2.150 2.643 -2.111) 4.008 2.438 ( 0.906 -1.315 -3.061) 3.453 2.438 ( 0.906 1.315 -3.061) 3.453 2.547 ( 0.716 -1.856 -0.907) 2.186 2.547 ( 0.716 1.856 -0.907) 2.186 2.659 ( 1.470 -5.206 -2.819) 6.100 2.659 ( 1.470 5.206 -2.819) 6.100 2.817 ( -1.430 -2.252 -1.905) 3.278 2.817 ( -1.430 2.252 -1.905) 3.278 2.880 ( 2.687 -1.104 -0.123) 2.907 2.880 ( 2.687 1.104 -0.123) 2.907 3.014 ( -0.563 -2.678 -0.316) 2.755 3.014 ( -0.563 2.678 -0.316) 2.755 3.093 ( 1.114 -6.333 4.753) 7.997 3.093 ( 1.114 6.333 4.753) 7.997 3.257 ( 5.613 -6.126 -3.245) 8.920 3.257 ( 5.613 6.126 -3.245) 8.920 3.454 ( 5.742 -2.550 0.156) 6.285 3.454 ( 5.742 2.550 0.156) 6.285 3.610 ( -1.335 -1.408 3.398) 3.913 3.610 ( -1.335 1.408 3.398) 3.913 3.678 ( 0.045 -2.394 2.496) 3.459 3.678 ( 0.045 2.394 2.496) 3.459 3.743 ( -1.523 -6.863 4.279) 8.230 3.743 ( -1.523 6.863 4.279) 8.230 3.982 ( -6.531 -1.897 3.360) 7.585 3.982 ( -6.531 1.897 3.360) 7.585 4.385 ( 6.126 -4.053 -0.374) 7.355 4.385 ( 6.126 4.053 -0.374) 7.355 4.619 ( 4.996 -1.877 1.651) 5.586 4.619 ( 4.996 1.877 1.651) 5.586 4.939 ( -4.468 -2.006 -5.124) 7.088 4.939 ( -4.468 2.006 -5.124) 7.088 5.103 ( -7.722 -6.213 2.245) 10.162 5.103 ( -7.722 6.213 2.245) 10.162 5.216 ( 2.058 -7.076 0.317) 7.376 5.216 ( 2.058 7.076 0.317) 7.376 5.317 ( -0.447 -11.149 0.042) 11.158 5.317 ( -0.447 11.149 0.042) 11.158 5.630 ( 1.293 -2.924 -0.101) 3.198 5.630 ( 1.293 2.924 -0.101) 3.198 5.761 ( -2.020 -3.984 -0.879) 4.553 5.761 ( -2.020 3.984 -0.879) 4.553 5.805 ( 1.168 -1.581 -0.094) 1.968 5.805 ( 1.168 1.581 -0.094) 1.968 5.926 ( 1.408 -2.576 1.772) 3.429 5.926 ( 1.408 2.576 1.772) 3.429 6.909 ( 4.944 -7.099 -8.337) 12.014 6.909 ( 4.944 7.099 -8.337) 12.014 7.390 ( -8.129 -16.562 0.053) 18.449 7.390 ( -8.129 16.562 0.053) 18.449 8.561 ( 4.433 -2.158 -4.303) 6.544 8.561 ( 4.433 2.158 -4.303) 6.544 8.871 ( -0.651 -4.213 -0.727) 4.324 8.871 ( -0.651 4.213 -0.727) 4.324 9.189 ( 7.646 -5.343 -7.291) 11.839 9.189 ( 7.646 5.343 -7.291) 11.839 9.880 ( -7.515 -8.756 -2.262) 11.758 9.880 ( -7.515 8.756 -2.262) 11.758 11.398 ( 1.339 -2.159 1.068) 2.756 11.398 ( 1.339 2.159 1.068) 2.756 11.654 ( -3.690 -3.885 5.558) 7.720 11.654 ( -3.690 3.885 5.558) 7.720 11.835 ( 1.829 -7.104 0.972) 7.399 11.835 ( 1.829 7.104 0.972) 7.399 11.981 ( -3.422 -4.147 0.807) 5.437 11.981 ( -3.422 4.147 0.807) 5.437 12.449 ( 3.180 -3.455 1.215) 4.850 12.449 ( 3.180 3.455 1.215) 4.850 12.723 ( -2.863 -4.740 8.962) 10.535 12.723 ( -2.863 4.740 8.962) 10.535 18.662 ( 2.764 -24.656 -14.931) 28.957 18.662 ( 2.764 24.656 -14.931) 28.957 18.928 ( -3.759 -20.771 -20.577) 29.478 18.928 ( -3.759 20.771 -20.577) 29.478 19.178 ( 3.868 -5.610 1.931) 7.083 19.178 ( 3.868 5.610 1.931) 7.083 19.538 ( -5.743 -0.892 0.900) 5.881 19.538 ( -5.743 0.892 0.900) 5.881 19.996 ( 0.369 -1.990 1.173) 2.340 19.996 ( 0.369 1.990 1.173) 2.340 20.207 ( -3.181 -0.969 3.022) 4.494 20.207 ( -3.181 0.969 3.022) 4.494 20.512 ( 5.877 -2.514 1.751) 6.628 20.512 ( 5.877 2.514 1.751) 6.628 20.569 ( 7.249 -5.157 7.744) 11.794 20.569 ( 7.249 5.157 7.744) 11.794 20.911 ( -0.499 -1.890 -0.179) 1.963 20.911 ( -0.499 1.890 -0.179) 1.963 21.085 ( -2.748 -12.322 3.253) 13.037 21.085 ( -2.748 12.322 3.253) 13.037 22.246 ( 0.003 -5.243 2.628) 5.865 22.246 ( 0.003 5.243 2.628) 5.865 22.313 ( -1.653 -13.390 6.565) 15.004 22.313 ( -1.653 13.390 6.565) 15.004 23.601 ( 1.925 -11.422 -8.638) 14.450 23.601 ( 1.925 11.422 -8.638) 14.450 23.907 ( -4.739 -14.685 -2.194) 15.586 23.907 ( -4.739 14.685 -2.194) 15.586 ======================= Grid point 54 (24/48) ======================= q-point: ( 0.40 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 7.611 -10.380 2.496) 13.111 1.680 ( 7.611 10.380 2.496) 13.111 1.749 ( 5.108 -12.464 5.477) 14.541 1.749 ( 5.108 12.464 5.477) 14.541 1.851 ( -5.634 -5.444 2.354) 8.180 1.851 ( -5.634 5.444 2.354) 8.180 1.920 ( -9.320 -7.022 2.982) 12.044 1.920 ( -9.320 7.022 2.982) 12.044 2.313 ( 4.312 -3.126 -3.043) 6.134 2.313 ( 4.312 3.126 -3.043) 6.134 2.403 ( -4.232 -1.619 -2.905) 5.383 2.403 ( -4.232 1.619 -2.905) 5.383 2.589 ( 3.133 -3.465 -2.039) 5.097 2.589 ( 3.133 3.465 -2.039) 5.097 2.646 ( -2.416 -4.086 -1.646) 5.024 2.646 ( -2.416 4.086 -1.646) 5.024 2.842 ( 3.138 -3.622 -5.166) 7.047 2.842 ( 3.138 3.622 -5.166) 7.047 2.894 ( -1.690 -1.983 -4.813) 5.473 2.894 ( -1.690 1.983 -4.813) 5.473 3.042 ( 3.743 -2.973 1.975) 5.172 3.042 ( 3.743 2.973 1.975) 5.172 3.100 ( -1.258 -4.734 3.851) 6.231 3.100 ( -1.258 4.734 3.851) 6.231 3.384 ( 7.133 -4.927 -1.625) 8.820 3.384 ( 7.133 4.927 -1.625) 8.820 3.498 ( -3.491 -3.980 -1.602) 5.531 3.498 ( -3.491 3.980 -1.602) 5.531 3.630 ( 4.455 -5.002 4.362) 7.994 3.630 ( 4.455 5.002 4.362) 7.994 3.682 ( -0.295 -5.430 6.279) 8.306 3.682 ( -0.295 5.430 6.279) 8.306 3.714 ( 0.364 -5.239 2.128) 5.667 3.714 ( 0.364 5.239 2.128) 5.667 3.823 ( -8.706 -4.668 4.326) 10.784 3.823 ( -8.706 4.668 4.326) 10.784 4.552 ( 10.555 -2.230 -0.709) 10.812 4.552 ( 10.555 2.230 -0.709) 10.812 4.715 ( -0.114 -1.852 -0.086) 1.857 4.715 ( -0.114 1.852 -0.086) 1.857 4.828 ( -2.191 -3.333 -1.769) 4.363 4.828 ( -2.191 3.333 -1.769) 4.363 4.940 ( -8.421 -4.182 1.631) 9.543 4.940 ( -8.421 4.182 1.631) 9.543 5.262 ( 2.461 -8.907 -0.201) 9.243 5.262 ( 2.461 8.907 -0.201) 9.243 5.300 ( -1.432 -10.488 -0.227) 10.588 5.300 ( -1.432 10.488 -0.227) 10.588 5.653 ( 1.483 -1.464 0.400) 2.122 5.653 ( 1.483 1.464 0.400) 2.122 5.698 ( -3.205 -1.645 0.119) 3.604 5.698 ( -3.205 1.645 0.119) 3.604 5.873 ( 4.125 -2.699 0.149) 4.932 5.873 ( 4.125 2.699 0.149) 4.932 5.929 ( -1.397 -2.978 0.961) 3.427 5.929 ( -1.397 2.978 0.961) 3.427 7.039 ( 8.230 -11.687 -7.112) 15.965 7.039 ( 8.230 11.687 -7.112) 15.965 7.213 ( -9.632 -14.240 -3.977) 17.645 7.213 ( -9.632 14.240 -3.977) 17.645 8.669 ( 6.559 -4.678 -2.418) 8.411 8.669 ( 6.559 4.678 -2.418) 8.411 8.796 ( -6.161 -6.592 -1.398) 9.130 8.796 ( -6.161 6.592 -1.398) 9.130 9.415 ( 14.166 -3.405 -6.063) 15.780 9.415 ( 14.166 3.405 -6.063) 15.780 9.681 ( -12.736 -6.846 -4.168) 15.048 9.681 ( -12.736 6.846 -4.168) 15.048 11.448 ( 4.176 -2.769 4.678) 6.855 11.448 ( 4.176 2.769 4.678) 6.855 11.554 ( -6.260 -4.079 6.681) 10.023 11.554 ( -6.260 4.079 6.681) 10.023 11.873 ( 2.260 -6.034 -1.103) 6.538 11.873 ( 2.260 6.034 -1.103) 6.538 11.921 ( -2.721 -4.695 -1.127) 5.543 11.921 ( -2.721 4.695 -1.127) 5.543 12.537 ( 5.591 -4.579 4.184) 8.351 12.537 ( 5.591 4.579 4.184) 8.351 12.645 ( -5.188 -4.729 7.120) 9.998 12.645 ( -5.188 4.729 7.120) 9.998 18.735 ( 4.701 -24.609 -16.452) 29.973 18.735 ( 4.701 24.609 -16.452) 29.973 18.834 ( -5.439 -23.407 -18.898) 30.572 18.834 ( -5.439 23.407 -18.898) 30.572 19.282 ( 6.507 -3.331 1.706) 7.507 19.282 ( 6.507 3.331 1.706) 7.507 19.413 ( -6.924 -1.629 0.690) 7.147 19.413 ( -6.924 1.629 0.690) 7.147 20.030 ( 3.465 -2.209 3.893) 5.660 20.030 ( 3.465 2.209 3.893) 5.660 20.120 ( -5.337 -1.844 5.697) 8.022 20.120 ( -5.337 1.844 5.697) 8.022 20.631 ( 5.661 -2.260 0.280) 6.101 20.631 ( 5.661 2.260 0.280) 6.101 20.681 ( 1.912 -1.643 1.669) 3.024 20.681 ( 1.912 1.643 1.669) 3.024 20.923 ( 2.860 -6.227 2.350) 7.244 20.923 ( 2.860 6.227 2.350) 7.244 21.010 ( -4.909 -10.205 3.119) 11.746 21.010 ( -4.909 10.205 3.119) 11.746 22.252 ( 0.725 -5.947 3.349) 6.864 22.252 ( 0.725 5.947 3.349) 6.864 22.277 ( -1.804 -8.911 4.777) 10.270 22.277 ( -1.804 8.911 4.777) 10.270 23.670 ( 5.249 -13.973 -5.716) 15.983 23.670 ( 5.249 13.973 -5.716) 15.983 23.791 ( -6.835 -15.151 -3.419) 16.969 23.791 ( -6.835 15.151 -3.419) 16.969 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 0.000 24.930) 24.930 1.054 ( 0.000 0.000 23.031) 23.031 1.652 ( 0.000 0.000 36.816) 36.816 1.811 ( 0.000 0.000 -1.402) 1.402 1.950 ( 0.000 0.000 0.441) 0.441 2.056 ( 0.000 0.000 2.491) 2.491 2.076 ( 0.000 0.000 -5.172) 5.172 2.244 ( 0.000 0.000 -14.230) 14.230 2.248 ( 0.000 0.000 1.868) 1.868 2.256 ( 0.000 0.000 -0.180) 0.180 2.329 ( 0.000 0.000 1.843) 1.843 2.406 ( 0.000 0.000 0.597) 0.597 2.423 ( 0.000 0.000 -4.440) 4.440 2.494 ( 0.000 0.000 -1.343) 1.343 2.557 ( 0.000 0.000 -1.822) 1.822 2.597 ( 0.000 0.000 5.490) 5.490 2.613 ( 0.000 0.000 -4.905) 4.905 2.717 ( 0.000 0.000 -2.278) 2.278 2.826 ( 0.000 0.000 -3.313) 3.313 2.895 ( 0.000 0.000 1.056) 1.056 2.941 ( 0.000 0.000 2.588) 2.588 2.987 ( 0.000 0.000 -3.400) 3.400 3.063 ( 0.000 0.000 -3.485) 3.485 3.105 ( 0.000 0.000 -3.158) 3.158 3.162 ( 0.000 0.000 -3.392) 3.392 3.256 ( 0.000 0.000 -4.234) 4.234 3.311 ( 0.000 0.000 -1.752) 1.752 3.457 ( 0.000 0.000 6.503) 6.503 3.552 ( 0.000 0.000 -4.504) 4.504 3.629 ( 0.000 0.000 9.261) 9.261 3.694 ( 0.000 0.000 -0.692) 0.692 3.710 ( 0.000 0.000 6.283) 6.283 3.796 ( 0.000 0.000 -0.531) 0.531 3.914 ( 0.000 0.000 10.771) 10.771 4.036 ( 0.000 0.000 0.423) 0.423 4.049 ( 0.000 0.000 6.535) 6.535 4.179 ( 0.000 0.000 -4.184) 4.184 4.340 ( 0.000 0.000 -2.721) 2.721 4.537 ( 0.000 0.000 -4.472) 4.472 4.606 ( 0.000 0.000 -2.187) 2.187 4.622 ( 0.000 0.000 -3.572) 3.572 4.630 ( 0.000 0.000 -7.109) 7.109 4.988 ( 0.000 0.000 -8.691) 8.691 5.157 ( 0.000 0.000 -1.474) 1.474 5.269 ( 0.000 0.000 -3.196) 3.196 5.324 ( 0.000 0.000 -4.790) 4.790 5.533 ( 0.000 0.000 16.344) 16.344 5.544 ( 0.000 0.000 0.917) 0.917 5.721 ( 0.000 0.000 3.852) 3.852 5.748 ( 0.000 0.000 -3.600) 3.600 5.885 ( 0.000 0.000 -2.268) 2.268 6.057 ( 0.000 0.000 5.792) 5.792 6.058 ( 0.000 0.000 1.131) 1.131 6.263 ( 0.000 0.000 -2.769) 2.769 6.332 ( 0.000 0.000 3.845) 3.845 6.434 ( 0.000 0.000 -0.449) 0.449 6.483 ( 0.000 0.000 -5.734) 5.734 6.499 ( 0.000 0.000 -4.975) 4.975 6.670 ( 0.000 0.000 8.898) 8.898 7.412 ( 0.000 0.000 -9.501) 9.501 8.356 ( 0.000 0.000 -5.678) 5.678 8.374 ( 0.000 0.000 -6.392) 6.392 8.785 ( 0.000 0.000 0.060) 0.060 8.819 ( 0.000 0.000 -1.221) 1.221 8.843 ( 0.000 0.000 0.424) 0.424 9.304 ( 0.000 0.000 -12.434) 12.434 9.505 ( 0.000 0.000 5.006) 5.006 9.885 ( 0.000 0.000 -6.663) 6.663 11.412 ( 0.000 0.000 6.253) 6.253 11.675 ( 0.000 0.000 4.185) 4.185 11.701 ( 0.000 0.000 6.495) 6.495 11.768 ( 0.000 0.000 3.403) 3.403 11.873 ( 0.000 0.000 -2.049) 2.049 11.960 ( 0.000 0.000 3.391) 3.391 12.142 ( 0.000 0.000 -2.341) 2.341 12.293 ( 0.000 0.000 2.163) 2.163 12.383 ( 0.000 0.000 -5.568) 5.568 12.475 ( 0.000 0.000 8.389) 8.389 12.522 ( 0.000 0.000 -3.847) 3.847 12.946 ( 0.000 0.000 -7.548) 7.548 17.794 ( 0.000 0.000 25.328) 25.328 17.853 ( 0.000 0.000 25.616) 25.616 18.974 ( 0.000 0.000 9.293) 9.293 19.233 ( 0.000 0.000 2.017) 2.017 19.447 ( 0.000 0.000 -21.936) 21.936 19.482 ( 0.000 0.000 -3.824) 3.824 19.526 ( 0.000 0.000 -20.997) 20.997 19.602 ( 0.000 0.000 -8.271) 8.271 19.882 ( 0.000 0.000 3.393) 3.393 20.015 ( 0.000 0.000 2.572) 2.572 20.096 ( 0.000 0.000 -1.486) 1.486 20.103 ( 0.000 0.000 -0.593) 0.593 20.266 ( 0.000 0.000 0.557) 0.557 20.309 ( 0.000 0.000 -1.809) 1.809 20.601 ( 0.000 0.000 2.683) 2.683 20.605 ( 0.000 0.000 -2.466) 2.466 21.115 ( 0.000 0.000 3.591) 3.591 21.139 ( 0.000 0.000 -3.285) 3.285 21.983 ( 0.000 0.000 14.746) 14.746 22.208 ( 0.000 0.000 1.917) 1.917 22.222 ( 0.000 0.000 0.295) 0.295 22.269 ( 0.000 0.000 5.780) 5.780 22.376 ( 0.000 0.000 0.680) 0.680 22.660 ( 0.000 0.000 4.382) 4.382 22.710 ( 0.000 0.000 -8.831) 8.831 22.883 ( 0.000 0.000 -3.989) 3.989 23.150 ( 0.000 0.000 2.532) 2.532 24.057 ( 0.000 0.000 -19.276) 19.276 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 8.702 0.000 22.223) 23.866 1.159 ( 10.309 0.000 20.291) 22.760 1.802 ( -1.511 0.000 0.124) 1.516 1.843 ( 12.845 0.000 23.791) 27.037 1.908 ( -6.458 0.000 12.244) 13.842 1.931 ( -1.710 0.000 1.558) 2.313 2.066 ( -2.963 0.000 -3.219) 4.375 2.183 ( -4.697 0.000 2.500) 5.321 2.236 ( 0.942 0.000 -11.154) 11.194 2.292 ( -4.404 0.000 -0.408) 4.423 2.309 ( 1.498 0.000 -4.450) 4.696 2.367 ( 1.965 0.000 1.893) 2.728 2.486 ( 5.280 0.000 -2.529) 5.854 2.491 ( -2.405 0.000 -3.739) 4.446 2.572 ( 0.674 0.000 -1.107) 1.296 2.620 ( 0.735 0.000 -4.376) 4.437 2.636 ( 1.200 0.000 2.712) 2.966 2.707 ( 0.352 0.000 -3.207) 3.226 2.794 ( -2.103 0.000 -5.086) 5.504 2.897 ( -0.163 0.000 1.115) 1.126 2.945 ( 0.074 0.000 1.338) 1.340 2.969 ( -1.609 0.000 -3.094) 3.488 3.095 ( 2.962 0.000 -0.767) 3.059 3.142 ( -1.681 0.000 -0.240) 1.698 3.149 ( 2.995 0.000 -1.407) 3.309 3.306 ( 1.564 0.000 -4.702) 4.956 3.325 ( 1.559 0.000 -2.883) 3.277 3.480 ( 2.625 0.000 5.336) 5.947 3.486 ( -7.770 0.000 1.532) 7.920 3.555 ( -2.577 0.000 2.179) 3.375 3.699 ( -0.942 0.000 4.715) 4.808 3.711 ( 0.030 0.000 -0.551) 0.552 3.740 ( -4.077 0.000 1.341) 4.292 3.904 ( -5.021 0.000 7.909) 9.368 4.021 ( 8.940 0.000 5.853) 10.686 4.189 ( 6.950 0.000 -1.821) 7.185 4.210 ( 3.576 0.000 -1.798) 4.002 4.356 ( 0.942 0.000 -3.759) 3.875 4.470 ( -7.393 0.000 -6.205) 9.652 4.624 ( 7.083 0.000 -4.899) 8.612 4.672 ( 4.801 0.000 -2.634) 5.477 4.765 ( 6.894 0.000 -0.793) 6.940 4.898 ( -8.501 0.000 -8.542) 12.051 5.132 ( -2.750 0.000 -2.009) 3.405 5.247 ( -0.557 0.000 0.320) 0.642 5.411 ( 6.924 0.000 -6.062) 9.202 5.561 ( 2.910 0.000 14.494) 14.783 5.584 ( 3.381 0.000 -1.208) 3.590 5.666 ( -5.120 0.000 3.587) 6.252 5.774 ( 0.961 0.000 -3.480) 3.610 5.868 ( -1.602 0.000 -2.576) 3.033 5.909 ( -8.074 0.000 6.671) 10.473 6.173 ( 5.088 0.000 0.552) 5.118 6.189 ( -9.188 0.000 4.935) 10.429 6.278 ( 1.200 0.000 -1.836) 2.194 6.386 ( -7.651 0.000 5.401) 9.365 6.430 ( -0.351 0.000 -1.189) 1.240 6.473 ( -1.075 0.000 -5.543) 5.646 6.857 ( 11.925 0.000 -2.346) 12.153 7.354 ( -5.359 0.000 -10.377) 11.679 8.352 ( 3.096 0.000 -4.532) 5.488 8.517 ( 10.249 0.000 -7.130) 12.485 8.778 ( -6.120 0.000 0.456) 6.137 8.830 ( 5.962 0.000 1.069) 6.057 8.947 ( 11.039 0.000 -2.672) 11.357 9.223 ( -8.214 0.000 -12.564) 15.011 9.442 ( -6.188 0.000 4.716) 7.780 9.800 ( -8.675 0.000 -6.387) 10.773 11.419 ( 0.873 0.000 6.230) 6.291 11.680 ( -7.360 0.000 3.954) 8.355 11.689 ( 1.413 0.000 4.116) 4.352 11.739 ( 3.293 0.000 7.672) 8.349 11.843 ( -2.796 0.000 -0.292) 2.811 12.008 ( 4.754 0.000 3.891) 6.143 12.043 ( -6.245 0.000 -0.063) 6.246 12.331 ( 3.511 0.000 0.690) 3.578 12.415 ( -5.164 0.000 8.886) 10.278 12.509 ( -1.311 0.000 -3.604) 3.835 12.512 ( 8.732 0.000 -7.916) 11.786 12.921 ( -2.818 0.000 -7.530) 8.040 17.799 ( 0.489 0.000 25.331) 25.336 17.846 ( -0.642 0.000 25.566) 25.574 19.011 ( 3.738 0.000 8.084) 8.906 19.249 ( 1.372 0.000 2.605) 2.944 19.408 ( -6.206 0.000 -2.749) 6.788 19.455 ( 0.802 0.000 -21.892) 21.906 19.519 ( -0.711 0.000 -21.128) 21.140 19.532 ( -5.101 0.000 -4.622) 6.884 19.909 ( 0.811 0.000 1.750) 1.929 19.984 ( -1.684 0.000 1.659) 2.364 20.071 ( -2.264 0.000 0.879) 2.429 20.109 ( 0.234 0.000 -0.601) 0.644 20.370 ( 9.121 0.000 0.132) 9.122 20.391 ( 7.065 0.000 -1.671) 7.260 20.615 ( 1.481 0.000 0.445) 1.547 20.641 ( 2.720 0.000 -1.137) 2.948 21.107 ( -2.444 0.000 0.533) 2.501 21.122 ( 0.301 0.000 2.913) 2.928 21.916 ( -6.084 0.000 11.272) 12.809 22.098 ( -14.976 0.000 6.734) 16.420 22.205 ( -0.024 0.000 1.663) 1.664 22.225 ( 0.052 0.000 1.428) 1.429 22.404 ( 2.890 0.000 -0.808) 3.001 22.508 ( 0.200 0.000 12.779) 12.781 22.675 ( -3.502 0.000 -8.099) 8.824 22.952 ( -5.872 0.000 8.520) 10.347 23.405 ( 21.021 0.000 -19.393) 28.600 24.028 ( -3.069 0.000 -20.029) 20.263 ======================= Grid point 72 (27/48) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 13.490 0.000 15.788) 20.767 1.411 ( 15.013 0.000 14.828) 21.101 1.616 ( -15.057 0.000 9.087) 17.587 1.686 ( -11.835 0.000 8.251) 14.427 1.913 ( 0.830 0.000 1.168) 1.433 1.964 ( -4.530 0.000 0.104) 4.531 2.164 ( 1.864 0.000 -0.719) 1.998 2.223 ( -3.612 0.000 -1.963) 4.111 2.240 ( 6.806 0.000 -0.013) 6.806 2.272 ( 2.100 0.000 -4.509) 4.974 2.381 ( 17.803 0.000 11.480) 21.184 2.413 ( 3.029 0.000 2.208) 3.749 2.470 ( -1.552 0.000 -2.359) 2.824 2.551 ( 0.609 0.000 -3.949) 3.995 2.579 ( 3.735 0.000 -0.501) 3.768 2.611 ( -3.718 0.000 -4.694) 5.988 2.630 ( -0.221 0.000 -2.585) 2.595 2.738 ( 2.215 0.000 -3.496) 4.138 2.770 ( -1.004 0.000 -3.629) 3.765 2.816 ( -15.868 0.000 9.215) 18.349 2.910 ( -0.443 0.000 -2.100) 2.146 2.929 ( -1.900 0.000 -1.805) 2.621 3.121 ( 0.699 0.000 1.023) 1.239 3.153 ( 2.519 0.000 1.776) 3.082 3.180 ( -0.047 0.000 1.471) 1.472 3.184 ( -6.687 0.000 1.516) 6.857 3.362 ( 2.718 0.000 -3.990) 4.828 3.422 ( -2.859 0.000 -5.261) 5.988 3.557 ( 4.997 0.000 2.928) 5.791 3.600 ( 6.779 0.000 -2.059) 7.085 3.654 ( -4.900 0.000 1.679) 5.180 3.679 ( -1.438 0.000 2.518) 2.900 3.714 ( 1.255 0.000 3.268) 3.501 3.803 ( -6.465 0.000 2.961) 7.110 4.189 ( 7.286 0.000 -3.722) 8.182 4.302 ( -1.883 0.000 0.482) 1.944 4.306 ( 4.879 0.000 -4.458) 6.609 4.362 ( -0.906 0.000 -4.434) 4.526 4.388 ( 7.390 0.000 -2.332) 7.749 4.645 ( -14.476 0.000 2.121) 14.631 4.743 ( 4.454 0.000 -3.276) 5.529 4.760 ( 2.795 0.000 -1.849) 3.352 4.924 ( 7.164 0.000 -5.280) 8.899 5.050 ( -5.645 0.000 -2.995) 6.391 5.284 ( 5.467 0.000 3.554) 6.521 5.453 ( -9.176 0.000 1.346) 9.275 5.588 ( 4.443 0.000 -0.423) 4.463 5.641 ( 5.382 0.000 11.305) 12.521 5.643 ( 0.639 0.000 -1.594) 1.717 5.762 ( -7.079 0.000 8.932) 11.398 5.781 ( 0.732 0.000 -4.436) 4.496 5.824 ( -3.095 0.000 -3.798) 4.899 6.121 ( 2.170 0.000 6.698) 7.041 6.228 ( -7.944 0.000 6.241) 10.103 6.256 ( 3.438 0.000 -0.043) 3.439 6.292 ( -0.223 0.000 -0.208) 0.305 6.425 ( 0.111 0.000 -3.315) 3.317 6.444 ( -1.683 0.000 -5.238) 5.502 7.064 ( 9.640 0.000 -8.382) 12.775 7.229 ( -7.597 0.000 -11.242) 13.568 8.459 ( 7.429 0.000 -1.455) 7.571 8.612 ( -7.368 0.000 2.282) 7.713 8.763 ( 11.868 0.000 -11.283) 16.375 8.997 ( 10.553 0.000 1.869) 10.717 9.013 ( -12.911 0.000 -11.972) 17.607 9.145 ( 2.106 0.000 -1.759) 2.744 9.342 ( 2.854 0.000 1.069) 3.048 9.572 ( -14.218 0.000 -5.145) 15.120 11.454 ( 3.017 0.000 6.340) 7.021 11.541 ( -6.156 0.000 6.480) 8.938 11.727 ( 2.530 0.000 3.657) 4.447 11.783 ( -3.177 0.000 2.249) 3.892 11.824 ( 5.247 0.000 4.402) 6.849 11.931 ( -5.694 0.000 1.731) 5.951 12.130 ( 7.635 0.000 5.782) 9.577 12.284 ( -7.928 0.000 7.747) 11.085 12.406 ( 3.890 0.000 -1.443) 4.149 12.471 ( -2.733 0.000 -2.846) 3.946 12.683 ( 8.742 0.000 -7.894) 11.778 12.832 ( -6.434 0.000 -7.630) 9.980 17.812 ( 0.869 0.000 25.364) 25.379 17.830 ( -0.963 0.000 25.455) 25.473 19.106 ( 5.934 0.000 5.149) 7.857 19.223 ( -5.416 0.000 3.274) 6.329 19.353 ( 2.257 0.000 -1.391) 2.651 19.432 ( -5.103 0.000 -1.771) 5.402 19.476 ( 1.261 0.000 -21.728) 21.764 19.500 ( -1.204 0.000 -21.434) 21.468 19.931 ( 2.262 0.000 2.757) 3.567 19.976 ( -0.729 0.000 2.771) 2.865 20.029 ( -0.581 0.000 1.198) 1.332 20.074 ( -3.408 0.000 1.044) 3.564 20.539 ( 7.698 0.000 -1.588) 7.860 20.543 ( 6.964 0.000 -1.719) 7.173 20.627 ( -0.919 0.000 -1.267) 1.565 20.659 ( -2.254 0.000 -1.360) 2.633 21.083 ( 0.963 0.000 4.460) 4.563 21.118 ( -1.322 0.000 4.536) 4.725 21.818 ( -1.883 0.000 7.355) 7.593 21.877 ( -7.519 0.000 5.520) 9.327 22.210 ( 0.480 0.000 1.980) 2.037 22.220 ( -0.511 0.000 2.148) 2.208 22.482 ( 5.071 0.000 -3.575) 6.205 22.586 ( -5.402 0.000 -6.167) 8.199 22.599 ( 7.749 0.000 13.941) 15.950 22.779 ( -10.373 0.000 12.035) 15.889 23.738 ( 13.359 0.000 -23.534) 27.061 23.932 ( -7.261 0.000 -21.880) 23.054 ======================= Grid point 75 (28/48) ======================= q-point: ( 0.00 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 4.539 22.777) 23.225 1.140 ( 0.000 10.155 21.441) 23.724 1.859 ( 0.000 4.287 -0.780) 4.357 1.883 ( 0.000 18.221 22.398) 28.873 1.933 ( 0.000 -2.128 0.418) 2.169 2.023 ( 0.000 -1.901 -0.791) 2.059 2.093 ( 0.000 -0.031 -2.229) 2.229 2.211 ( 0.000 -2.716 -5.211) 5.876 2.235 ( 0.000 -5.709 -0.415) 5.724 2.277 ( 0.000 1.889 -0.880) 2.084 2.296 ( 0.000 2.352 -3.728) 4.408 2.385 ( 0.000 -1.757 -0.844) 1.950 2.421 ( 0.000 -4.295 -0.392) 4.313 2.504 ( 0.000 0.899 -1.295) 1.576 2.567 ( 0.000 3.991 -2.865) 4.913 2.571 ( 0.000 0.660 5.360) 5.401 2.714 ( 0.000 4.506 -1.743) 4.831 2.765 ( 0.000 5.453 -3.814) 6.654 2.809 ( 0.000 -1.468 -4.495) 4.728 2.919 ( 0.000 -3.216 0.263) 3.227 2.942 ( 0.000 1.913 -2.323) 3.009 3.001 ( 0.000 3.174 1.315) 3.435 3.032 ( 0.000 -0.597 -0.539) 0.804 3.055 ( 0.000 -2.836 -2.431) 3.735 3.168 ( 0.000 2.019 -1.287) 2.395 3.302 ( 0.000 0.938 -0.592) 1.109 3.419 ( 0.000 7.034 -2.579) 7.492 3.456 ( 0.000 1.254 4.482) 4.654 3.563 ( 0.000 1.237 -3.413) 3.631 3.621 ( 0.000 -5.689 6.689) 8.781 3.640 ( 0.000 0.669 4.631) 4.680 3.673 ( 0.000 -1.781 -1.372) 2.248 3.809 ( 0.000 0.245 4.390) 4.397 3.893 ( 0.000 -0.132 8.048) 8.049 4.065 ( 0.000 1.575 5.231) 5.463 4.117 ( 0.000 5.647 0.986) 5.733 4.272 ( 0.000 7.321 -4.049) 8.366 4.283 ( 0.000 -4.596 0.081) 4.597 4.536 ( 0.000 0.863 -0.705) 1.115 4.610 ( 0.000 0.570 -3.217) 3.267 4.648 ( 0.000 1.598 -4.975) 5.225 4.705 ( 0.000 7.645 -2.655) 8.093 4.998 ( 0.000 0.685 -9.500) 9.525 5.086 ( 0.000 -6.131 -1.844) 6.402 5.261 ( 0.000 -0.523 -2.749) 2.798 5.307 ( 0.000 -0.871 1.577) 1.801 5.530 ( 0.000 -0.575 8.918) 8.937 5.537 ( 0.000 -0.585 1.260) 1.389 5.680 ( 0.000 -3.355 3.581) 4.908 5.707 ( 0.000 -4.518 -1.857) 4.884 5.851 ( 0.000 -3.531 -1.074) 3.691 5.913 ( 0.000 -8.592 1.988) 8.819 5.998 ( 0.000 -5.552 2.642) 6.149 6.125 ( 0.000 -11.204 -0.976) 11.246 6.248 ( 0.000 -7.021 1.875) 7.268 6.280 ( 0.000 -8.348 2.524) 8.721 6.541 ( 0.000 4.001 -4.361) 5.918 6.583 ( 0.000 2.051 -8.244) 8.495 6.829 ( 0.000 13.564 6.877) 15.207 7.649 ( 0.000 15.099 -13.974) 20.573 8.368 ( 0.000 1.228 -7.044) 7.151 8.374 ( 0.000 0.023 -6.487) 6.487 8.703 ( 0.000 -5.947 2.820) 6.582 8.827 ( 0.000 0.719 -0.868) 1.127 8.845 ( 0.000 1.160 0.067) 1.162 9.258 ( 0.000 -4.203 -12.018) 12.732 9.584 ( 0.000 7.122 4.219) 8.278 9.921 ( 0.000 2.776 -6.539) 7.104 11.438 ( 0.000 2.287 6.392) 6.789 11.633 ( 0.000 -2.475 2.638) 3.617 11.650 ( 0.000 -5.979 6.334) 8.711 11.732 ( 0.000 -0.637 -1.046) 1.225 11.858 ( 0.000 -1.382 2.083) 2.500 11.999 ( 0.000 0.765 3.935) 4.009 12.119 ( 0.000 -7.453 1.490) 7.601 12.232 ( 0.000 7.077 -0.850) 7.128 12.324 ( 0.000 -8.404 -0.317) 8.410 12.496 ( 0.000 2.303 -3.390) 4.098 12.678 ( 0.000 8.664 5.511) 10.268 12.962 ( 0.000 1.943 -1.671) 2.563 17.851 ( 0.000 4.901 14.695) 15.491 17.925 ( 0.000 7.669 12.469) 14.639 19.032 ( 0.000 4.990 9.600) 10.819 19.114 ( 0.000 -12.807 -10.329) 16.453 19.296 ( 0.000 -14.531 -19.048) 23.957 19.372 ( 0.000 -4.713 -8.653) 9.853 19.549 ( 0.000 0.825 -5.802) 5.861 19.605 ( 0.000 -0.033 -7.178) 7.178 19.947 ( 0.000 3.845 1.447) 4.108 20.018 ( 0.000 -0.025 2.338) 2.338 20.135 ( 0.000 2.442 -1.029) 2.650 20.142 ( 0.000 3.416 -1.486) 3.725 20.305 ( 0.000 4.115 1.257) 4.303 20.346 ( 0.000 3.642 -1.095) 3.803 20.599 ( 0.000 -0.117 2.996) 2.998 20.620 ( 0.000 1.654 -2.480) 2.981 21.059 ( 0.000 -6.465 -2.230) 6.838 21.079 ( 0.000 -3.258 2.890) 4.356 21.719 ( 0.000 -27.346 16.484) 31.930 21.936 ( 0.000 -18.471 3.531) 18.805 22.076 ( 0.000 6.363 14.721) 16.037 22.283 ( 0.000 -4.098 3.075) 5.124 22.390 ( 0.000 3.431 2.067) 4.006 22.748 ( 0.000 0.311 -8.238) 8.244 22.945 ( 0.000 7.677 -2.491) 8.071 23.095 ( 0.000 24.561 -5.310) 25.129 23.321 ( 0.000 11.368 -3.881) 12.012 24.061 ( 0.000 -0.013 -16.454) 16.454 ======================= Grid point 76 (29/48) ======================= q-point: ( 0.20 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 9.158 5.516 19.701) 22.415 1.253 ( 10.176 8.699 18.707) 23.003 1.847 ( -1.766 3.748 0.850) 4.230 1.891 ( -8.024 0.518 3.187) 8.649 1.940 ( -2.550 0.418 1.868) 3.189 2.027 ( 12.686 12.513 16.663) 24.396 2.081 ( -2.186 1.207 -1.285) 2.808 2.177 ( -4.806 -1.156 2.709) 5.636 2.214 ( 1.695 -2.917 -6.984) 7.756 2.260 ( -2.939 -0.796 -3.016) 4.286 2.330 ( 0.538 0.467 1.403) 1.573 2.371 ( 4.015 0.377 -3.310) 5.217 2.422 ( -0.918 -4.561 -0.318) 4.663 2.512 ( 1.100 -2.305 -3.926) 4.684 2.541 ( -0.953 -0.204 1.837) 2.079 2.608 ( 1.379 3.186 -0.369) 3.491 2.708 ( -1.998 4.187 -3.823) 6.012 2.722 ( -1.661 1.611 -3.798) 4.447 2.793 ( -2.786 0.514 -4.821) 5.592 2.900 ( -0.282 -4.184 -0.808) 4.271 2.986 ( 2.738 4.891 -0.875) 5.674 3.014 ( 0.884 4.342 -1.355) 4.634 3.049 ( 1.319 -1.485 2.113) 2.900 3.093 ( 3.775 -1.377 -0.644) 4.069 3.207 ( 2.348 2.100 -0.290) 3.164 3.337 ( 2.255 0.815 -1.666) 2.920 3.409 ( -1.594 6.391 -0.757) 6.630 3.475 ( -0.517 1.438 3.049) 3.411 3.528 ( -3.235 3.159 -2.174) 5.017 3.548 ( -3.839 -0.262 5.780) 6.943 3.617 ( -0.190 -4.566 1.971) 4.977 3.694 ( 0.763 -1.345 -0.113) 1.551 3.774 ( -1.831 1.059 5.701) 6.080 3.899 ( -4.426 0.669 4.662) 6.463 4.046 ( 6.605 1.383 7.315) 9.952 4.227 ( 6.019 3.360 -2.220) 7.242 4.283 ( 0.225 -4.209 -0.908) 4.312 4.303 ( 3.090 5.968 -1.759) 6.947 4.516 ( -4.703 3.713 -3.791) 7.091 4.639 ( 5.240 0.952 -3.963) 6.639 4.669 ( 3.649 0.890 -3.303) 5.002 4.790 ( 5.154 2.771 1.513) 6.045 4.921 ( -6.817 1.895 -10.172) 12.391 5.072 ( -1.188 -5.207 -1.513) 5.551 5.244 ( -1.562 -0.204 0.805) 1.769 5.351 ( 2.918 -5.223 -0.047) 5.984 5.534 ( 1.923 -0.939 5.342) 5.755 5.601 ( 3.978 -0.009 2.204) 4.548 5.613 ( -3.591 -3.314 3.592) 6.065 5.741 ( 1.641 -3.383 -2.254) 4.384 5.833 ( -1.499 -2.638 0.014) 3.034 5.873 ( -3.641 -3.450 1.070) 5.128 6.019 ( 0.167 -11.737 1.620) 11.849 6.081 ( -4.064 -9.470 0.743) 10.331 6.248 ( -0.455 -5.150 1.415) 5.360 6.254 ( -0.684 -6.704 5.061) 8.427 6.443 ( -1.981 3.410 -4.745) 6.170 6.671 ( -1.454 10.502 -3.545) 11.180 6.874 ( 7.459 2.916 -1.560) 8.159 7.514 ( -11.436 9.901 -12.291) 19.491 8.391 ( 3.913 3.497 -6.166) 8.097 8.503 ( 9.459 -1.147 -6.651) 11.620 8.683 ( -2.165 -4.514 2.055) 5.411 8.885 ( 5.347 2.332 0.027) 5.834 8.963 ( 11.602 1.402 -2.718) 11.998 9.187 ( -6.685 -2.994 -11.586) 13.707 9.519 ( -6.435 6.837 3.732) 10.104 9.836 ( -8.626 2.762 -6.401) 11.091 11.441 ( 0.547 1.969 6.318) 6.641 11.619 ( -2.035 -2.253 3.569) 4.686 11.684 ( 2.757 -6.509 5.179) 8.763 11.716 ( -1.867 0.695 0.844) 2.163 11.801 ( -1.850 -0.501 3.038) 3.592 12.009 ( 0.415 -1.637 3.209) 3.626 12.145 ( -5.656 2.530 1.152) 6.302 12.224 ( 7.030 -1.371 2.480) 7.580 12.284 ( -3.117 -7.803 -1.198) 8.487 12.561 ( 4.546 1.799 -2.757) 5.613 12.652 ( -1.823 7.834 3.792) 8.892 12.935 ( -2.905 1.652 -1.885) 3.837 17.854 ( 0.335 5.057 14.900) 15.739 17.911 ( -1.244 7.022 13.577) 15.336 19.052 ( 2.262 1.207 4.754) 5.401 19.158 ( 4.168 -9.061 -7.472) 12.462 19.277 ( -2.155 -12.779 -16.560) 21.027 19.373 ( -0.022 -5.256 -9.222) 10.615 19.493 ( -5.130 0.175 -6.958) 8.646 19.538 ( -5.012 -0.062 -4.213) 6.548 19.945 ( -0.524 2.623 2.277) 3.513 20.011 ( 0.483 1.985 0.758) 2.179 20.114 ( -2.020 3.520 1.019) 4.185 20.163 ( 1.057 3.669 -0.909) 3.924 20.403 ( 8.520 2.933 -0.013) 9.011 20.420 ( 6.264 3.416 -0.401) 7.146 20.622 ( 1.970 0.374 1.802) 2.696 20.641 ( 1.967 0.466 -2.337) 3.090 21.034 ( -1.922 -6.191 0.061) 6.483 21.081 ( -0.087 -3.335 3.085) 4.544 21.697 ( -2.032 -22.947 14.283) 27.105 21.858 ( -6.603 -13.520 5.861) 16.147 22.106 ( 2.277 0.524 8.982) 9.281 22.272 ( -1.625 -4.062 1.518) 4.631 22.389 ( 0.257 3.676 2.897) 4.688 22.600 ( -8.812 4.691 -1.194) 10.054 22.906 ( -0.553 14.508 -2.496) 14.731 23.137 ( -3.736 15.978 4.086) 16.910 23.479 ( 14.759 5.165 -17.028) 23.119 24.028 ( -3.446 -0.400 -17.087) 17.435 ======================= Grid point 77 (30/48) ======================= q-point: ( 0.40 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 13.569 5.868 13.490) 20.013 1.485 ( 13.417 6.503 13.881) 20.371 1.661 ( -13.406 4.344 7.778) 16.096 1.739 ( -10.820 4.480 8.099) 14.239 1.935 ( 0.614 1.676 2.390) 2.983 1.974 ( -4.231 0.517 1.262) 4.446 2.158 ( 1.449 -0.966 -1.143) 2.082 2.197 ( -2.431 -2.364 -1.723) 3.803 2.227 ( 4.332 -1.355 -4.281) 6.239 2.284 ( -0.228 1.091 -4.083) 4.232 2.370 ( 3.425 0.280 -0.815) 3.532 2.430 ( -1.118 -3.217 0.587) 3.456 2.471 ( 8.200 0.507 2.777) 8.672 2.501 ( 3.863 -5.660 -0.419) 6.866 2.601 ( 5.418 3.379 1.079) 6.476 2.625 ( 0.834 2.425 -1.453) 2.948 2.651 ( -2.859 1.887 -4.283) 5.485 2.704 ( -0.440 -0.668 -6.488) 6.537 2.732 ( -2.126 0.076 -2.980) 3.662 2.855 ( -8.116 0.590 3.795) 8.979 3.012 ( 0.082 6.613 0.004) 6.614 3.019 ( -0.287 3.621 -2.450) 4.381 3.088 ( 2.655 0.879 1.853) 3.355 3.169 ( 2.146 2.714 2.668) 4.369 3.184 ( -6.694 1.199 2.438) 7.225 3.230 ( -3.110 5.283 2.499) 6.620 3.403 ( 2.071 1.603 -1.139) 2.855 3.462 ( -3.771 1.554 -2.437) 4.752 3.524 ( 4.875 -1.332 -0.683) 5.099 3.574 ( 0.709 -0.424 3.096) 3.205 3.636 ( 3.545 -0.427 -2.072) 4.128 3.716 ( 0.885 -0.257 -0.328) 0.978 3.722 ( -2.390 2.747 6.085) 7.091 3.801 ( -5.468 0.507 4.577) 7.149 4.200 ( 7.013 -2.193 1.789) 7.562 4.277 ( -1.343 -6.131 -0.468) 6.294 4.319 ( 3.934 4.663 -5.914) 8.497 4.393 ( -1.132 7.762 -0.437) 7.856 4.452 ( 6.329 3.759 -3.058) 7.971 4.675 ( -11.883 1.858 1.058) 12.074 4.734 ( 2.305 -0.795 -2.945) 3.823 4.743 ( 2.468 0.140 -3.639) 4.399 4.954 ( 6.656 2.439 -3.933) 8.107 5.045 ( -2.209 -0.991 -1.916) 3.088 5.223 ( 1.001 -4.666 3.991) 6.221 5.317 ( -6.545 -10.043 3.481) 12.483 5.593 ( 3.962 0.171 1.286) 4.169 5.610 ( 3.621 -2.185 5.798) 7.176 5.678 ( 2.154 1.211 0.345) 2.495 5.750 ( -4.138 -2.715 2.493) 5.541 5.770 ( -1.189 -0.731 -1.258) 1.879 5.805 ( -2.531 -1.257 -4.018) 4.912 5.996 ( -0.170 -10.902 2.424) 11.170 6.025 ( -2.426 -10.949 1.161) 11.275 6.247 ( 0.863 -5.572 4.036) 6.934 6.260 ( -0.022 -5.422 4.297) 6.919 6.467 ( 4.028 6.102 -4.202) 8.433 6.575 ( -6.428 10.591 -2.078) 12.561 7.064 ( 10.994 -0.332 -9.866) 14.776 7.284 ( -11.934 3.238 -11.832) 17.115 8.488 ( 5.786 2.720 -2.366) 6.817 8.595 ( -4.548 -0.490 2.039) 5.008 8.726 ( 11.251 -2.931 -9.734) 15.163 8.937 ( -7.599 -4.176 -7.525) 11.481 9.098 ( 6.583 6.282 -1.960) 9.308 9.206 ( 5.185 4.890 -2.946) 7.712 9.398 ( -0.119 4.551 0.151) 4.555 9.610 ( -14.122 2.737 -5.669) 15.462 11.470 ( 2.669 1.570 6.219) 6.947 11.543 ( -4.740 0.545 5.710) 7.441 11.700 ( 0.387 -1.552 1.926) 2.503 11.711 ( -0.231 -4.782 2.072) 5.217 11.842 ( 5.321 0.320 5.232) 7.470 11.960 ( -5.924 0.417 3.323) 6.805 12.104 ( 2.363 -3.569 2.375) 4.895 12.182 ( -5.027 -7.776 1.246) 9.343 12.396 ( 8.263 1.813 0.904) 8.508 12.534 ( -5.839 4.879 2.550) 8.025 12.719 ( 6.998 2.024 -2.751) 7.787 12.849 ( -6.011 1.407 -2.369) 6.612 17.865 ( 0.839 5.396 15.199) 16.150 17.886 ( -1.291 5.999 14.911) 16.124 19.118 ( 4.490 -2.916 -1.855) 5.666 19.210 ( -4.599 -7.041 -8.387) 11.877 19.255 ( 5.482 -6.601 -7.728) 11.547 19.351 ( -3.568 -6.052 -10.334) 12.496 19.418 ( -0.850 -1.997 -6.597) 6.944 19.450 ( -3.543 -1.434 -4.532) 5.928 19.967 ( 3.070 3.236 3.231) 5.508 20.033 ( -1.198 4.447 2.411) 5.198 20.069 ( 0.522 3.363 2.039) 3.967 20.136 ( -3.642 4.363 1.277) 5.826 20.547 ( 6.737 0.825 -1.786) 7.019 20.566 ( 6.298 2.316 -1.065) 6.794 20.638 ( -0.745 1.183 -1.561) 2.095 20.660 ( -1.506 0.137 -0.995) 1.811 21.022 ( 1.479 -5.276 3.674) 6.597 21.066 ( -1.851 -4.352 3.867) 6.109 21.670 ( 0.338 -15.143 9.826) 18.055 21.731 ( -5.666 -12.376 6.682) 15.163 22.155 ( 2.910 -2.479 3.173) 4.968 22.218 ( -3.461 -2.937 0.369) 4.554 22.419 ( 2.876 1.791 3.413) 4.809 22.486 ( -4.069 2.132 2.612) 5.284 22.926 ( 2.900 16.786 1.796) 17.129 23.020 ( -6.563 17.001 5.028) 18.905 23.743 ( 11.796 -0.114 -19.750) 23.005 23.925 ( -7.366 -0.977 -18.557) 19.990 ======================= Grid point 80 (31/48) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 0.000 13.741 12.767) 18.757 1.404 ( 0.000 14.774 14.802) 20.913 1.835 ( 0.000 -8.172 1.299) 8.274 1.962 ( 0.000 -7.238 0.991) 7.306 1.964 ( 0.000 5.386 0.488) 5.408 2.032 ( 0.000 -3.544 0.174) 3.548 2.116 ( 0.000 -5.692 -1.961) 6.020 2.128 ( 0.000 -1.747 -2.575) 3.112 2.238 ( 0.000 10.572 2.098) 10.778 2.314 ( 0.000 0.934 -3.413) 3.538 2.326 ( 0.000 0.642 -2.506) 2.587 2.350 ( 0.000 -0.646 -1.816) 1.928 2.398 ( 0.000 3.055 -1.222) 3.291 2.488 ( 0.000 -0.542 -4.118) 4.154 2.586 ( 0.000 -0.445 3.524) 3.552 2.653 ( 0.000 1.659 -0.954) 1.914 2.774 ( 0.000 -1.327 -4.572) 4.761 2.801 ( 0.000 4.993 2.096) 5.415 2.854 ( 0.000 -3.074 -1.072) 3.256 2.900 ( 0.000 6.256 -4.389) 7.642 2.979 ( 0.000 2.650 -2.182) 3.432 3.013 ( 0.000 -1.150 2.917) 3.136 3.060 ( 0.000 -0.059 0.056) 0.081 3.070 ( 0.000 5.481 4.656) 7.191 3.247 ( 0.000 3.857 3.274) 5.059 3.288 ( 0.000 -0.184 3.590) 3.595 3.408 ( 0.000 -6.409 -0.176) 6.411 3.470 ( 0.000 -2.017 2.955) 3.578 3.608 ( 0.000 2.158 -0.214) 2.168 3.610 ( 0.000 2.545 -1.854) 3.149 3.653 ( 0.000 1.041 -1.148) 1.550 3.675 ( 0.000 3.169 1.139) 3.367 3.831 ( 0.000 2.542 10.470) 10.774 3.913 ( 0.000 0.998 4.142) 4.260 4.096 ( 0.000 1.203 2.864) 3.107 4.181 ( 0.000 -3.125 5.712) 6.511 4.235 ( 0.000 3.919 0.384) 3.938 4.355 ( 0.000 -0.162 -3.523) 3.527 4.570 ( 0.000 2.191 2.074) 3.017 4.629 ( 0.000 0.077 -0.140) 0.159 4.803 ( 0.000 13.021 -2.283) 13.220 4.852 ( 0.000 4.293 -2.095) 4.777 4.974 ( 0.000 -1.865 -2.473) 3.097 5.028 ( 0.000 4.451 -7.104) 8.383 5.260 ( 0.000 0.490 -1.669) 1.740 5.292 ( 0.000 -0.871 1.736) 1.943 5.456 ( 0.000 -8.409 6.665) 10.730 5.510 ( 0.000 -3.334 1.430) 3.628 5.615 ( 0.000 -1.716 -2.275) 2.849 5.618 ( 0.000 -2.654 2.400) 3.578 5.749 ( 0.000 -3.992 -0.475) 4.020 5.832 ( 0.000 -1.830 -1.239) 2.211 5.835 ( 0.000 -11.438 -0.309) 11.442 5.886 ( 0.000 -7.473 -3.285) 8.163 6.086 ( 0.000 -9.315 5.291) 10.712 6.090 ( 0.000 -7.689 5.076) 9.213 6.616 ( 0.000 2.998 -9.316) 9.786 6.623 ( 0.000 2.035 -11.835) 12.009 7.162 ( 0.000 18.048 5.625) 18.904 7.767 ( 0.000 -4.986 -5.766) 7.623 8.374 ( 0.000 -0.047 -6.733) 6.733 8.381 ( 0.000 -0.443 -8.452) 8.463 8.709 ( 0.000 7.362 -1.749) 7.567 8.843 ( 0.000 0.603 -0.167) 0.626 8.877 ( 0.000 1.993 -0.710) 2.116 9.142 ( 0.000 -7.104 -11.020) 13.111 9.759 ( 0.000 8.949 1.784) 9.125 9.960 ( 0.000 0.231 -5.502) 5.507 11.460 ( 0.000 -0.927 7.579) 7.635 11.519 ( 0.000 -5.573 3.989) 6.853 11.645 ( 0.000 4.515 0.603) 4.555 11.749 ( 0.000 2.282 0.740) 2.399 11.823 ( 0.000 -1.983 3.075) 3.659 11.950 ( 0.000 -3.338 0.343) 3.356 12.015 ( 0.000 -4.767 1.477) 4.991 12.150 ( 0.000 -8.426 -3.167) 9.001 12.376 ( 0.000 6.221 1.922) 6.511 12.496 ( 0.000 -0.701 1.721) 1.858 12.845 ( 0.000 7.379 9.513) 12.040 12.998 ( 0.000 0.549 7.052) 7.074 18.018 ( 0.000 12.028 -1.131) 12.081 18.152 ( 0.000 14.358 -9.364) 17.142 18.753 ( 0.000 -20.503 -18.456) 27.586 18.928 ( 0.000 -20.443 -23.421) 31.088 19.142 ( 0.000 5.222 8.429) 9.916 19.302 ( 0.000 -2.981 1.910) 3.540 19.559 ( 0.000 0.385 -3.093) 3.117 19.594 ( 0.000 -1.014 -5.251) 5.348 19.999 ( 0.000 1.433 1.181) 1.858 20.016 ( 0.000 -0.042 2.097) 2.097 20.178 ( 0.000 1.530 -1.922) 2.457 20.190 ( 0.000 1.165 -2.073) 2.378 20.413 ( 0.000 4.892 2.211) 5.368 20.440 ( 0.000 4.352 0.696) 4.407 20.607 ( 0.000 1.635 4.019) 4.339 20.679 ( 0.000 3.551 -1.906) 4.030 20.943 ( 0.000 -3.592 0.057) 3.593 21.008 ( 0.000 -2.690 2.669) 3.789 21.257 ( 0.000 -16.045 16.516) 23.027 21.538 ( 0.000 -19.283 3.522) 19.602 22.254 ( 0.000 2.823 6.193) 6.806 22.266 ( 0.000 9.647 11.909) 15.326 22.396 ( 0.000 -2.381 2.935) 3.779 22.674 ( 0.000 -6.808 -0.317) 6.815 23.171 ( 0.000 12.300 -5.721) 13.566 23.449 ( 0.000 2.631 -12.814) 13.082 23.560 ( 0.000 18.183 -0.967) 18.208 24.028 ( 0.000 -3.996 -10.864) 11.576 ======================= Grid point 81 (32/48) ======================= q-point: ( 0.20 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 8.275 12.223 11.878) 18.947 1.487 ( 7.543 13.417 13.253) 20.312 1.839 ( 0.559 -6.074 2.416) 6.560 1.924 ( -4.477 0.886 1.619) 4.843 1.970 ( -0.556 3.495 1.626) 3.895 2.032 ( 0.718 -6.874 1.696) 7.116 2.112 ( -2.604 -4.215 0.306) 4.964 2.126 ( 0.362 -1.103 -3.034) 3.248 2.253 ( -3.924 1.086 -0.514) 4.103 2.292 ( -1.008 -1.036 -1.751) 2.271 2.318 ( 4.120 3.694 2.697) 6.156 2.348 ( -0.601 0.035 -2.386) 2.461 2.400 ( 1.009 2.990 -6.088) 6.857 2.469 ( -0.579 -0.920 -6.102) 6.198 2.553 ( -0.546 0.603 1.948) 2.111 2.677 ( 0.370 1.136 -1.877) 2.225 2.747 ( -2.135 -0.358 -5.167) 5.602 2.783 ( -4.555 1.400 -0.964) 4.862 2.820 ( -0.636 2.831 -0.393) 2.928 2.863 ( -1.864 2.699 -1.854) 3.768 2.995 ( -0.606 -1.675 -2.503) 3.072 3.053 ( 3.605 2.639 -0.075) 4.468 3.100 ( 4.713 1.484 3.838) 6.257 3.129 ( 5.226 2.900 4.910) 7.735 3.258 ( 1.214 2.863 4.532) 5.496 3.342 ( 3.706 0.903 0.660) 3.871 3.409 ( 0.072 -4.357 -0.811) 4.432 3.511 ( 3.168 -0.782 1.061) 3.432 3.572 ( -4.479 1.547 -0.396) 4.755 3.606 ( 0.653 4.092 -0.172) 4.147 3.636 ( -1.689 4.862 2.016) 5.528 3.676 ( 1.069 1.623 -0.516) 2.011 3.818 ( -0.994 3.493 9.776) 10.429 3.914 ( -2.897 -0.026 2.249) 3.668 4.058 ( 0.218 -0.374 5.801) 5.817 4.164 ( -2.169 -5.478 5.533) 8.082 4.304 ( 6.169 3.827 -0.858) 7.310 4.396 ( 4.221 0.829 -2.992) 5.240 4.622 ( 4.008 3.506 1.540) 5.543 4.651 ( 1.570 0.949 -0.376) 1.873 4.764 ( -1.285 9.106 -3.747) 9.930 4.854 ( -2.542 1.042 -1.193) 2.995 4.974 ( -1.005 -1.309 -1.544) 2.260 4.998 ( -0.507 7.435 -6.149) 9.662 5.228 ( -3.814 -2.450 -0.536) 4.565 5.262 ( -3.293 -1.657 2.300) 4.346 5.456 ( 1.132 -7.842 6.082) 9.989 5.541 ( 0.830 -5.562 2.997) 6.372 5.620 ( 3.493 0.947 -0.751) 3.696 5.657 ( 2.401 -2.562 -1.190) 3.708 5.761 ( 1.004 -4.801 0.010) 4.905 5.797 ( -3.558 -7.840 -0.450) 8.621 5.820 ( -1.085 -1.516 -1.072) 2.151 5.872 ( -1.406 -8.248 -2.866) 8.844 6.083 ( -0.048 -8.565 5.795) 10.342 6.098 ( 0.500 -7.981 4.021) 8.951 6.567 ( 0.773 7.292 -8.730) 11.402 6.767 ( 8.870 -0.576 -12.052) 14.976 7.073 ( -8.051 15.064 3.310) 17.399 7.584 ( -15.224 -4.068 -6.887) 17.198 8.442 ( 5.386 0.738 -6.553) 8.514 8.477 ( 8.143 -1.245 -5.805) 10.077 8.699 ( -1.646 6.277 -1.338) 6.626 8.904 ( 3.430 -0.753 -0.650) 3.571 8.998 ( 12.429 1.949 -3.248) 12.993 9.117 ( -0.346 -3.695 -9.633) 10.323 9.684 ( -7.533 8.325 1.194) 11.291 9.873 ( -8.816 0.103 -5.520) 10.402 11.468 ( 1.094 0.143 6.936) 7.023 11.551 ( 3.055 -5.476 4.364) 7.640 11.632 ( -1.448 3.796 1.069) 4.201 11.740 ( -2.408 1.850 0.364) 3.058 11.786 ( -0.095 -0.842 3.256) 3.364 11.962 ( -0.306 -1.876 1.905) 2.691 12.025 ( -0.413 -8.148 -0.169) 8.160 12.110 ( -4.408 -7.657 -0.758) 8.868 12.381 ( 3.073 8.119 3.311) 9.291 12.559 ( 5.539 -1.183 1.314) 5.815 12.806 ( -3.946 6.922 8.829) 11.893 12.963 ( -3.711 0.078 6.398) 7.396 18.027 ( 0.909 12.382 -1.488) 12.504 18.131 ( -1.950 14.328 -7.742) 16.403 18.772 ( 1.938 -20.428 -18.909) 27.903 18.913 ( -1.493 -20.455 -22.977) 30.799 19.180 ( 3.600 4.158 6.422) 8.455 19.309 ( 0.776 -2.350 1.413) 2.850 19.500 ( -5.488 0.382 -2.913) 6.224 19.528 ( -5.374 -0.776 -3.549) 6.487 19.998 ( 0.463 2.422 2.789) 3.723 20.042 ( 2.564 0.738 1.303) 2.970 20.182 ( -0.096 2.612 -0.050) 2.614 20.213 ( 1.693 1.150 -0.962) 2.261 20.477 ( 5.240 3.927 1.379) 6.692 20.521 ( 6.578 4.709 0.403) 8.100 20.622 ( 2.021 0.534 3.098) 3.738 20.682 ( 0.161 2.852 -2.133) 3.566 20.924 ( -1.247 -2.954 1.421) 3.507 21.016 ( -0.005 -1.797 2.173) 2.820 21.262 ( 0.856 -17.469 13.819) 22.290 21.496 ( -4.164 -18.761 3.773) 19.584 22.238 ( -1.736 8.649 8.992) 12.596 22.252 ( -0.766 2.976 6.100) 6.830 22.408 ( 0.898 -1.723 3.759) 4.231 22.604 ( -5.846 -4.282 0.979) 7.313 23.191 ( 2.278 13.476 -4.364) 14.347 23.505 ( -4.318 15.113 0.168) 15.718 23.536 ( 6.880 2.019 -13.588) 15.364 23.986 ( -4.330 -4.505 -11.168) 12.798 ======================= Grid point 82 (33/48) ======================= q-point: ( 0.40 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 12.511 9.762 8.960) 18.224 1.655 ( 9.603 9.853 10.606) 17.372 1.781 ( -9.298 6.812 4.876) 12.515 1.832 ( -5.290 3.306 6.826) 9.247 1.951 ( -2.222 -0.744 3.131) 3.911 1.966 ( -3.830 -1.033 4.325) 5.869 2.066 ( 1.890 -7.794 1.636) 8.185 2.137 ( -5.415 -5.173 2.217) 7.810 2.202 ( 5.364 0.268 -4.776) 7.188 2.300 ( -2.283 -0.243 -4.180) 4.769 2.334 ( 0.829 -3.887 -3.167) 5.082 2.362 ( -1.190 -2.694 -3.112) 4.285 2.447 ( 3.430 1.575 -4.069) 5.550 2.486 ( 1.461 2.373 -4.164) 5.011 2.581 ( 2.291 -2.448 -3.945) 5.177 2.653 ( -3.645 -1.293 -5.759) 6.937 2.711 ( 0.443 2.240 -5.274) 5.747 2.727 ( -0.830 2.074 -5.506) 5.941 2.802 ( -0.074 2.517 0.981) 2.702 2.831 ( -1.952 -0.881 0.115) 2.145 3.018 ( 3.291 0.867 1.169) 3.598 3.082 ( -1.414 1.809 0.716) 2.405 3.189 ( 3.665 2.035 3.875) 5.709 3.218 ( 1.899 1.117 2.661) 3.455 3.295 ( 2.945 6.657 6.373) 9.674 3.368 ( -2.559 5.268 0.410) 5.871 3.396 ( 0.353 -1.537 -0.736) 1.740 3.460 ( -4.785 5.813 0.816) 7.573 3.567 ( 2.400 1.433 -0.014) 2.795 3.606 ( -1.481 3.808 0.861) 4.175 3.673 ( 4.986 2.769 0.262) 5.710 3.707 ( 1.977 0.596 -0.969) 2.281 3.788 ( -2.111 3.928 7.916) 9.085 3.818 ( -5.090 0.979 3.958) 6.522 4.093 ( 1.708 -7.837 5.239) 9.580 4.122 ( -1.786 -8.464 5.299) 10.144 4.448 ( 8.033 6.133 -2.431) 10.395 4.512 ( 7.305 2.174 -2.198) 7.932 4.590 ( -4.371 8.819 -0.818) 9.877 4.709 ( -6.482 2.471 -2.122) 7.254 4.741 ( 1.336 0.879 -0.452) 1.662 4.791 ( 0.607 4.534 -3.901) 6.012 4.967 ( 2.998 -4.387 1.921) 5.650 5.046 ( 2.162 5.343 -0.723) 5.809 5.115 ( -5.193 -7.321 0.744) 9.006 5.176 ( -5.473 0.183 0.954) 5.558 5.506 ( 3.476 -8.568 5.365) 10.690 5.550 ( -0.241 -8.131 3.213) 8.746 5.673 ( 0.269 -2.874 -0.046) 2.887 5.683 ( -0.383 -0.476 -1.319) 1.453 5.747 ( 0.312 -2.688 -0.691) 2.793 5.771 ( -0.911 -6.054 -0.206) 6.126 5.817 ( 1.468 1.075 -1.670) 2.470 5.844 ( -1.186 -3.959 -1.192) 4.302 6.086 ( 0.471 -8.849 4.310) 9.855 6.099 ( -0.541 -8.907 3.314) 9.519 6.653 ( 7.781 10.836 -5.774) 14.537 6.827 ( -8.087 12.975 -3.519) 15.689 7.027 ( 9.689 -3.521 -9.673) 14.137 7.282 ( -15.276 -4.276 -9.521) 18.502 8.547 ( 5.265 2.592 -2.983) 6.583 8.630 ( -0.447 3.115 -0.834) 3.256 8.669 ( 6.503 -1.615 -6.555) 9.374 8.846 ( -8.282 -4.618 -5.779) 11.105 9.226 ( 11.304 5.481 -2.939) 12.902 9.294 ( 13.928 2.819 -4.714) 14.972 9.501 ( -9.262 5.247 -0.826) 10.677 9.642 ( -14.452 -0.192 -5.507) 15.467 11.509 ( 3.217 2.056 6.171) 7.257 11.580 ( -3.417 3.122 3.761) 5.964 11.623 ( 3.402 -3.553 3.095) 5.812 11.683 ( -2.902 -0.443 1.258) 3.194 11.831 ( 4.320 -0.532 3.836) 5.801 11.931 ( -4.241 -2.238 3.330) 5.839 11.988 ( -1.222 -6.553 0.107) 6.667 12.015 ( -3.540 -7.699 -1.492) 8.604 12.507 ( 8.567 7.406 4.923) 12.348 12.645 ( -2.159 4.938 4.883) 7.272 12.741 ( 2.408 0.514 4.885) 5.470 12.861 ( -6.663 -0.933 4.828) 8.281 18.052 ( 1.653 13.187 -2.647) 13.552 18.089 ( -2.196 13.958 -4.822) 14.930 18.821 ( 2.891 -20.580 -20.279) 29.037 18.874 ( -2.525 -20.697 -21.910) 30.245 19.264 ( 4.784 2.713 2.383) 5.994 19.329 ( 0.360 0.248 0.604) 0.746 19.393 ( -3.794 -0.529 -1.883) 4.269 19.426 ( -4.698 -1.204 -1.680) 5.132 20.047 ( 4.462 4.069 3.945) 7.213 20.111 ( 3.949 2.049 2.439) 5.074 20.144 ( -3.362 3.844 3.500) 6.191 20.203 ( -3.278 1.713 2.116) 4.261 20.580 ( 5.323 2.401 -0.394) 5.853 20.630 ( 3.108 3.399 -1.050) 4.724 20.664 ( 0.546 0.135 -0.556) 0.791 20.677 ( -0.391 2.189 -1.519) 2.693 20.926 ( 2.154 -2.159 3.419) 4.581 20.987 ( -2.979 -1.639 3.130) 4.621 21.305 ( 3.728 -18.016 8.365) 20.210 21.397 ( -5.533 -17.827 4.998) 19.323 22.216 ( -0.188 6.963 6.201) 9.326 22.231 ( -1.349 4.438 5.058) 6.863 22.435 ( 2.239 -1.888 3.876) 4.859 22.499 ( -4.550 -2.546 3.086) 6.059 23.263 ( 5.213 15.795 -1.803) 16.731 23.384 ( -6.991 17.400 -0.404) 18.757 23.703 ( 9.181 -4.467 -12.606) 16.222 23.868 ( -7.698 -5.271 -11.853) 15.084 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 0.000 -15.316 4.127) 15.862 1.585 ( 0.000 15.316 4.127) 15.862 1.712 ( 0.000 -14.618 8.338) 16.829 1.712 ( 0.000 14.618 8.338) 16.829 2.026 ( 0.000 -1.459 0.493) 1.540 2.026 ( 0.000 1.459 0.493) 1.540 2.070 ( 0.000 -3.376 -2.679) 4.310 2.070 ( 0.000 3.376 -2.679) 4.310 2.322 ( 0.000 -0.464 -1.119) 1.212 2.322 ( 0.000 0.464 -1.119) 1.212 2.338 ( 0.000 -1.580 -5.250) 5.483 2.338 ( 0.000 1.580 -5.250) 5.483 2.487 ( 0.000 -1.059 -5.454) 5.556 2.487 ( 0.000 1.059 -5.454) 5.556 2.606 ( 0.000 -4.112 0.592) 4.154 2.606 ( 0.000 4.112 0.592) 4.154 2.787 ( 0.000 -2.377 -2.472) 3.429 2.787 ( 0.000 2.377 -2.472) 3.429 2.925 ( 0.000 -5.965 5.488) 8.106 2.925 ( 0.000 5.965 5.488) 8.106 2.995 ( 0.000 -2.898 -3.880) 4.843 2.995 ( 0.000 2.898 -3.880) 4.843 3.119 ( 0.000 -4.925 1.603) 5.180 3.119 ( 0.000 4.925 1.603) 5.180 3.270 ( 0.000 -2.145 7.668) 7.962 3.270 ( 0.000 2.145 7.668) 7.962 3.394 ( 0.000 -3.958 0.461) 3.985 3.394 ( 0.000 3.958 0.461) 3.985 3.621 ( 0.000 -0.277 -2.337) 2.353 3.621 ( 0.000 0.277 -2.337) 2.353 3.706 ( 0.000 -1.534 1.028) 1.847 3.706 ( 0.000 1.534 1.028) 1.847 3.896 ( 0.000 -2.725 7.591) 8.066 3.896 ( 0.000 2.725 7.591) 8.066 4.125 ( 0.000 -1.997 4.686) 5.094 4.125 ( 0.000 1.997 4.686) 5.094 4.313 ( 0.000 -3.247 -0.810) 3.347 4.313 ( 0.000 3.247 -0.810) 3.347 4.613 ( 0.000 -1.665 2.130) 2.704 4.613 ( 0.000 1.665 2.130) 2.704 4.869 ( 0.000 -0.201 -5.352) 5.355 4.869 ( 0.000 0.201 -5.352) 5.355 5.195 ( 0.000 -2.865 0.459) 2.902 5.195 ( 0.000 2.865 0.459) 2.902 5.234 ( 0.000 -5.829 2.144) 6.211 5.234 ( 0.000 5.829 2.144) 6.211 5.324 ( 0.000 -3.910 -0.098) 3.911 5.324 ( 0.000 3.910 -0.098) 3.911 5.589 ( 0.000 -1.166 -1.340) 1.776 5.589 ( 0.000 1.166 -1.340) 1.776 5.739 ( 0.000 -1.771 -1.990) 2.664 5.739 ( 0.000 1.771 -1.990) 2.664 5.795 ( 0.000 -0.312 -0.721) 0.785 5.795 ( 0.000 0.312 -0.721) 0.785 5.987 ( 0.000 -0.894 5.250) 5.326 5.987 ( 0.000 0.894 5.250) 5.326 6.648 ( 0.000 -0.009 -11.887) 11.887 6.648 ( 0.000 0.009 -11.887) 11.887 7.525 ( 0.000 -16.386 2.045) 16.513 7.525 ( 0.000 16.386 2.045) 16.513 8.374 ( 0.000 -0.095 -7.182) 7.182 8.374 ( 0.000 0.095 -7.182) 7.182 8.837 ( 0.000 -2.043 -0.723) 2.168 8.837 ( 0.000 2.043 -0.723) 2.168 8.975 ( 0.000 -8.424 -7.856) 11.519 8.975 ( 0.000 8.424 -7.856) 11.519 9.911 ( 0.000 -5.196 -2.369) 5.711 9.911 ( 0.000 5.196 -2.369) 5.711 11.449 ( 0.000 -1.045 5.856) 5.949 11.449 ( 0.000 1.045 5.856) 5.949 11.755 ( 0.000 -4.428 2.400) 5.037 11.755 ( 0.000 4.428 2.400) 5.037 11.842 ( 0.000 -5.947 0.464) 5.965 11.842 ( 0.000 5.947 0.464) 5.965 12.007 ( 0.000 -4.420 -2.451) 5.054 12.007 ( 0.000 4.420 -2.451) 5.054 12.468 ( 0.000 -2.662 3.343) 4.273 12.468 ( 0.000 2.662 3.343) 4.273 12.964 ( 0.000 -3.950 10.748) 11.451 12.964 ( 0.000 3.950 10.748) 11.451 18.339 ( 0.000 -18.871 -14.014) 23.505 18.339 ( 0.000 18.871 -14.014) 23.505 18.506 ( 0.000 -19.853 -20.909) 28.833 18.506 ( 0.000 19.853 -20.909) 28.833 19.235 ( 0.000 -3.813 5.703) 6.860 19.235 ( 0.000 3.813 5.703) 6.860 19.572 ( 0.000 -0.938 -3.621) 3.740 19.572 ( 0.000 0.938 -3.621) 3.740 20.014 ( 0.000 -0.243 1.652) 1.670 20.014 ( 0.000 0.243 1.652) 1.670 20.197 ( 0.000 -0.355 -2.363) 2.389 20.197 ( 0.000 0.355 -2.363) 2.389 20.473 ( 0.000 -1.011 1.812) 2.075 20.473 ( 0.000 1.011 1.812) 2.075 20.681 ( 0.000 -3.943 2.862) 4.873 20.681 ( 0.000 3.943 2.862) 4.873 20.943 ( 0.000 -3.628 4.154) 5.515 20.943 ( 0.000 3.628 4.154) 5.515 21.205 ( 0.000 -11.154 5.382) 12.384 21.205 ( 0.000 11.154 5.382) 12.384 22.321 ( 0.000 -4.230 4.938) 6.502 22.321 ( 0.000 4.230 4.938) 6.502 22.493 ( 0.000 -10.563 7.346) 12.866 22.493 ( 0.000 10.563 7.346) 12.866 23.385 ( 0.000 -7.662 -8.597) 11.516 23.385 ( 0.000 7.662 -8.597) 11.516 23.873 ( 0.000 -11.541 -5.996) 13.005 23.873 ( 0.000 11.541 -5.996) 13.005 ======================= Grid point 87 (35/48) ======================= q-point: ( 0.20 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 4.721 -13.370 4.920) 15.008 1.628 ( 4.721 13.370 4.920) 15.008 1.768 ( 4.880 -13.230 7.389) 15.920 1.768 ( 4.880 13.230 7.389) 15.920 1.999 ( -2.986 -1.754 2.058) 4.029 1.999 ( -2.986 1.754 2.058) 4.029 2.086 ( 0.861 -2.526 -1.869) 3.258 2.086 ( 0.861 2.526 -1.869) 3.258 2.260 ( -5.501 -0.881 1.062) 5.671 2.260 ( -5.501 0.881 1.062) 5.671 2.351 ( 0.485 -1.141 -5.610) 5.746 2.351 ( 0.485 1.141 -5.610) 5.746 2.462 ( -0.327 -1.355 -6.226) 6.380 2.462 ( -0.327 1.355 -6.226) 6.380 2.615 ( -0.033 -5.255 -2.210) 5.700 2.615 ( -0.033 5.255 -2.210) 5.700 2.762 ( -1.978 -1.731 -2.752) 3.805 2.762 ( -1.978 1.731 -2.752) 3.805 2.896 ( -3.906 -1.855 -0.636) 4.371 2.896 ( -3.906 1.855 -0.636) 4.371 3.017 ( 3.376 -4.835 2.483) 6.398 3.017 ( 3.376 4.835 2.483) 6.398 3.151 ( 2.332 -5.285 1.553) 5.982 3.151 ( 2.332 5.285 1.553) 5.982 3.301 ( 3.330 -2.163 5.756) 6.993 3.301 ( 3.330 2.163 5.756) 6.993 3.448 ( 4.282 -3.962 -0.297) 5.842 3.448 ( 4.282 3.962 -0.297) 5.842 3.609 ( -0.817 -1.750 -1.650) 2.540 3.609 ( -0.817 1.750 -1.650) 2.540 3.717 ( 0.746 -1.554 0.215) 1.737 3.717 ( 0.746 1.554 0.215) 1.737 3.887 ( -0.940 -2.494 8.513) 8.921 3.887 ( -0.940 2.494 8.513) 8.921 4.073 ( -5.087 -3.013 5.216) 7.884 4.073 ( -5.087 3.013 5.216) 7.884 4.373 ( 6.100 -2.565 -0.769) 6.662 4.373 ( 6.100 2.565 -0.769) 6.662 4.657 ( 4.390 -0.760 1.999) 4.883 4.657 ( 4.390 0.760 1.999) 4.883 4.837 ( -3.390 -0.604 -4.865) 5.960 4.837 ( -3.390 0.604 -4.865) 5.960 5.129 ( -6.798 -8.685 0.406) 11.037 5.129 ( -6.798 8.685 0.406) 11.037 5.239 ( 0.977 -11.332 2.103) 11.566 5.239 ( 0.977 11.332 2.103) 11.566 5.317 ( -0.665 -6.591 -0.090) 6.625 5.317 ( -0.665 6.591 -0.089) 6.625 5.628 ( 2.796 -2.110 -0.090) 3.504 5.628 ( 2.796 2.110 -0.090) 3.504 5.739 ( -0.672 -4.874 -1.764) 5.227 5.739 ( -0.672 4.874 -1.764) 5.227 5.790 ( 1.129 -2.510 -0.581) 2.813 5.790 ( 1.129 2.510 -0.581) 2.813 5.989 ( -0.216 -0.992 4.228) 4.348 5.989 ( -0.216 0.992 4.228) 4.348 6.702 ( 5.674 -5.365 -11.525) 13.921 6.702 ( 5.674 5.365 -11.525) 13.921 7.385 ( -12.578 -13.937 -0.586) 18.783 7.385 ( -12.578 13.937 -0.587) 18.783 8.454 ( 6.947 -0.899 -5.610) 8.974 8.454 ( 6.947 0.899 -5.610) 8.974 8.841 ( -2.304 -5.674 -2.535) 6.628 8.841 ( -2.304 5.674 -2.535) 6.628 9.046 ( 9.485 -2.955 -5.901) 11.555 9.046 ( 9.485 2.955 -5.901) 11.555 9.825 ( -8.672 -4.886 -2.672) 10.306 9.825 ( -8.672 4.886 -2.672) 10.306 11.477 ( 2.923 -1.668 5.753) 6.665 11.477 ( 2.923 1.668 5.753) 6.665 11.721 ( -2.763 -3.593 1.717) 4.847 11.721 ( -2.763 3.593 1.717) 4.847 11.853 ( 0.529 -7.018 0.106) 7.039 11.853 ( 0.529 7.018 0.106) 7.039 11.985 ( -2.656 -3.792 0.028) 4.630 11.985 ( -2.656 3.792 0.028) 4.630 12.508 ( 4.630 -4.198 3.652) 7.239 12.508 ( 4.630 4.198 3.652) 7.239 12.922 ( -4.374 -4.077 9.976) 11.630 12.922 ( -4.374 4.077 9.976) 11.630 18.355 ( 1.575 -19.126 -14.548) 24.082 18.355 ( 1.575 19.126 -14.548) 24.082 18.488 ( -1.780 -20.010 -20.050) 28.382 18.488 ( -1.780 20.010 -20.050) 28.382 19.255 ( 2.088 -3.083 4.333) 5.713 19.255 ( 2.088 3.083 4.333) 5.713 19.511 ( -5.384 -0.776 -2.934) 6.181 19.511 ( -5.384 0.776 -2.934) 6.181 20.037 ( 2.370 -1.202 2.335) 3.538 20.037 ( 2.370 1.202 2.335) 3.538 20.216 ( 1.381 -0.779 -0.892) 1.819 20.216 ( 1.381 0.779 -0.892) 1.819 20.540 ( 5.362 -1.939 1.258) 5.839 20.540 ( 5.362 1.939 1.258) 5.839 20.684 ( 0.496 -3.386 1.663) 3.805 20.684 ( 0.496 3.386 1.663) 3.805 20.953 ( 1.257 -5.773 4.552) 7.459 20.953 ( 1.257 5.773 4.552) 7.459 21.169 ( -3.434 -10.942 4.684) 12.388 21.169 ( -3.434 10.942 4.684) 12.388 22.324 ( 0.380 -4.027 5.012) 6.441 22.324 ( 0.380 4.027 5.012) 6.441 22.457 ( -3.261 -9.052 6.674) 11.709 22.457 ( -3.261 9.052 6.674) 11.709 23.427 ( 4.327 -8.852 -7.607) 12.448 23.427 ( 4.327 8.852 -7.607) 12.448 23.822 ( -5.065 -11.773 -5.920) 14.117 23.822 ( -5.065 11.773 -5.920) 14.117 ======================= Grid point 89 (36/48) ======================= q-point: ( 0.40 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 8.578 -8.527 5.287) 13.201 1.761 ( 8.578 8.527 5.287) 13.201 1.871 ( 5.798 -9.275 6.079) 12.514 1.871 ( 5.798 9.275 6.079) 12.514 1.913 ( -6.182 -3.950 3.585) 8.166 1.913 ( -6.182 3.950 3.585) 8.166 2.007 ( -8.312 -5.939 5.552) 11.627 2.007 ( -8.312 5.939 5.552) 11.627 2.240 ( 3.851 -3.132 -3.659) 6.167 2.240 ( 3.851 3.132 -3.659) 6.167 2.324 ( -3.596 -1.130 -4.520) 5.885 2.324 ( -3.596 1.130 -4.520) 5.885 2.503 ( 3.948 -3.100 -6.599) 8.291 2.503 ( 3.948 3.100 -6.599) 8.291 2.581 ( -3.489 -4.368 -5.198) 7.633 2.581 ( -3.489 4.368 -5.198) 7.633 2.752 ( 1.573 -1.065 -3.476) 3.961 2.752 ( 1.573 1.065 -3.476) 3.961 2.812 ( -4.141 -1.286 -2.914) 5.224 2.812 ( -4.141 1.286 -2.914) 5.224 3.099 ( 4.477 -5.816 3.527) 8.143 3.099 ( 4.477 5.816 3.527) 8.143 3.163 ( -1.585 -5.395 2.329) 6.086 3.163 ( -1.585 5.395 2.329) 6.086 3.394 ( 5.649 -1.728 2.317) 6.345 3.394 ( 5.649 1.728 2.317) 6.345 3.479 ( -2.252 -3.898 -0.165) 4.505 3.479 ( -2.252 3.898 -0.165) 4.505 3.636 ( 4.157 -3.618 -1.410) 5.688 3.636 ( 4.157 3.618 -1.410) 5.688 3.710 ( -2.217 -3.806 -1.376) 4.614 3.710 ( -2.217 3.806 -1.376) 4.614 3.881 ( 1.394 -3.201 9.793) 10.397 3.881 ( 1.394 3.201 9.793) 10.397 3.957 ( -6.003 -3.155 7.686) 10.250 3.957 ( -6.003 3.155 7.686) 10.250 4.530 ( 9.462 -1.293 -1.406) 9.653 4.530 ( 9.462 1.293 -1.406) 9.653 4.695 ( -5.911 -3.153 -1.957) 6.979 4.695 ( -5.911 3.153 -1.957) 6.979 4.812 ( 5.974 -4.153 0.317) 7.283 4.812 ( 5.974 4.153 0.317) 7.283 4.970 ( -8.988 -5.747 1.204) 10.736 4.970 ( -8.988 5.747 1.204) 10.736 5.266 ( 1.671 -11.896 0.701) 12.033 5.266 ( 1.671 11.896 0.701) 12.033 5.297 ( -1.440 -10.339 -0.058) 10.439 5.297 ( -1.440 10.339 -0.058) 10.439 5.665 ( 1.512 -2.024 0.717) 2.626 5.665 ( 1.512 2.024 0.717) 2.626 5.702 ( -2.373 -2.051 0.245) 3.146 5.702 ( -2.373 2.051 0.245) 3.146 5.870 ( 5.679 -0.501 -0.380) 5.713 5.870 ( 5.679 0.501 -0.380) 5.713 5.960 ( -3.172 -0.847 2.017) 3.853 5.960 ( -3.172 0.847 2.017) 3.853 6.865 ( 11.162 -8.839 -9.398) 17.060 6.865 ( 11.162 8.839 -9.398) 17.060 7.115 ( -14.373 -11.092 -5.218) 18.890 7.115 ( -14.373 11.092 -5.218) 18.890 8.601 ( 7.930 -2.753 -4.044) 9.317 8.601 ( 7.930 2.753 -4.044) 9.317 8.746 ( -6.800 -5.239 -3.549) 9.289 8.746 ( -6.800 5.239 -3.549) 9.289 9.304 ( 15.607 -1.871 -4.322) 16.303 9.304 ( 15.607 1.871 -4.322) 16.303 9.598 ( -14.328 -3.868 -3.435) 15.233 9.598 ( -14.328 3.868 -3.435) 15.233 11.556 ( 5.086 -2.678 4.953) 7.587 11.556 ( 5.086 2.678 4.953) 7.587 11.654 ( -4.493 -2.890 2.644) 5.961 11.654 ( -4.493 2.890 2.644) 5.961 11.866 ( 1.350 -4.467 0.363) 4.681 11.866 ( 1.350 4.467 0.363) 4.681 11.916 ( -3.695 -1.629 1.253) 4.228 11.916 ( -3.695 1.629 1.253) 4.228 12.641 ( 8.485 -4.759 5.412) 11.133 12.641 ( 8.485 4.759 5.412) 11.133 12.803 ( -7.767 -4.412 7.944) 11.954 12.803 ( -7.767 4.412 7.944) 11.954 18.395 ( 2.466 -19.697 -16.013) 25.505 18.395 ( 2.466 19.697 -16.013) 25.505 18.444 ( -2.566 -20.085 -18.072) 27.140 18.444 ( -2.566 20.085 -18.072) 27.140 19.312 ( 3.793 -1.821 1.267) 4.394 19.312 ( 3.793 1.821 1.267) 4.394 19.401 ( -5.492 -1.074 -1.377) 5.763 19.401 ( -5.492 1.074 -1.377) 5.763 20.111 ( 5.153 -1.833 3.690) 6.598 20.111 ( 5.153 1.833 3.690) 6.598 20.203 ( -3.323 -1.578 2.632) 4.523 20.203 ( -3.323 1.578 2.632) 4.523 20.635 ( 4.280 -2.532 0.003) 4.973 20.635 ( 4.280 2.532 0.003) 4.973 20.689 ( -0.917 -1.475 -0.809) 1.916 20.689 ( -0.917 1.475 -0.809) 1.916 21.000 ( 3.781 -9.120 4.695) 10.933 21.000 ( 3.781 9.120 4.695) 10.933 21.087 ( -4.800 -10.363 4.034) 12.112 21.087 ( -4.800 10.363 4.034) 12.112 22.341 ( 1.624 -4.598 5.240) 7.158 22.341 ( 1.624 4.598 5.240) 7.158 22.389 ( -3.341 -6.486 5.734) 9.280 22.389 ( -3.341 6.486 5.734) 9.280 23.542 ( 7.378 -10.879 -6.270) 14.564 23.542 ( 7.378 10.879 -6.270) 14.564 23.693 ( -7.860 -11.883 -5.848) 15.400 23.693 ( -7.860 11.883 -5.848) 15.400 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 0.000 0.000 17.202) 17.202 1.501 ( 0.000 0.000 22.494) 22.494 1.720 ( 0.000 0.000 -9.014) 9.014 1.912 ( 0.000 0.000 -18.820) 18.820 1.956 ( 0.000 0.000 0.715) 0.715 1.993 ( 0.000 0.000 -3.075) 3.075 2.080 ( 0.000 0.000 6.120) 6.120 2.198 ( 0.000 0.000 -5.714) 5.714 2.306 ( 0.000 0.000 3.554) 3.554 2.324 ( 0.000 0.000 19.030) 19.030 2.352 ( 0.000 0.000 0.272) 0.272 2.395 ( 0.000 0.000 1.573) 1.573 2.404 ( 0.000 0.000 0.517) 0.517 2.458 ( 0.000 0.000 -2.878) 2.878 2.572 ( 0.000 0.000 5.337) 5.337 2.574 ( 0.000 0.000 2.772) 2.772 2.643 ( 0.000 0.000 -4.144) 4.144 2.694 ( 0.000 0.000 4.235) 4.235 2.766 ( 0.000 0.000 -3.113) 3.113 2.853 ( 0.000 0.000 -9.275) 9.275 2.974 ( 0.000 0.000 0.970) 0.970 2.976 ( 0.000 0.000 2.066) 2.066 3.022 ( 0.000 0.000 -0.471) 0.471 3.044 ( 0.000 0.000 -2.487) 2.487 3.085 ( 0.000 0.000 -4.166) 4.166 3.086 ( 0.000 0.000 -8.738) 8.738 3.332 ( 0.000 0.000 4.051) 4.051 3.443 ( 0.000 0.000 -6.146) 6.146 3.596 ( 0.000 0.000 7.338) 7.338 3.676 ( 0.000 0.000 -0.083) 0.083 3.677 ( 0.000 0.000 -0.548) 0.548 3.732 ( 0.000 0.000 -5.714) 5.714 3.915 ( 0.000 0.000 9.504) 9.504 4.029 ( 0.000 0.000 -2.137) 2.137 4.117 ( 0.000 0.000 8.331) 8.331 4.167 ( 0.000 0.000 1.818) 1.818 4.181 ( 0.000 0.000 6.198) 6.198 4.278 ( 0.000 0.000 -3.531) 3.531 4.478 ( 0.000 0.000 -7.084) 7.084 4.479 ( 0.000 0.000 -6.705) 6.705 4.492 ( 0.000 0.000 -0.123) 0.123 4.538 ( 0.000 0.000 -4.226) 4.226 4.969 ( 0.000 0.000 4.379) 4.379 5.077 ( 0.000 0.000 -5.530) 5.530 5.228 ( 0.000 0.000 -0.664) 0.664 5.248 ( 0.000 0.000 -2.588) 2.588 5.586 ( 0.000 0.000 3.236) 3.236 5.665 ( 0.000 0.000 -4.474) 4.474 5.784 ( 0.000 0.000 2.706) 2.706 5.835 ( 0.000 0.000 -2.606) 2.606 5.869 ( 0.000 0.000 16.092) 16.092 6.095 ( 0.000 0.000 2.369) 2.369 6.103 ( 0.000 0.000 -3.047) 3.047 6.159 ( 0.000 0.000 -6.822) 6.822 6.384 ( 0.000 0.000 1.770) 1.770 6.401 ( 0.000 0.000 -1.251) 1.251 6.414 ( 0.000 0.000 -1.413) 1.413 6.423 ( 0.000 0.000 -2.619) 2.619 6.898 ( 0.000 0.000 13.514) 13.514 7.176 ( 0.000 0.000 -13.761) 13.761 8.270 ( 0.000 0.000 -2.411) 2.411 8.275 ( 0.000 0.000 -2.942) 2.942 8.789 ( 0.000 0.000 0.316) 0.316 8.799 ( 0.000 0.000 -0.762) 0.762 8.904 ( 0.000 0.000 5.891) 5.891 9.070 ( 0.000 0.000 -10.571) 10.571 9.617 ( 0.000 0.000 6.219) 6.219 9.748 ( 0.000 0.000 -6.908) 6.908 11.554 ( 0.000 0.000 7.469) 7.469 11.681 ( 0.000 0.000 -4.775) 4.775 11.756 ( 0.000 0.000 3.814) 3.814 11.823 ( 0.000 0.000 -2.990) 2.990 11.969 ( 0.000 0.000 12.359) 12.359 12.026 ( 0.000 0.000 3.133) 3.133 12.091 ( 0.000 0.000 -2.500) 2.500 12.216 ( 0.000 0.000 -10.901) 10.901 12.353 ( 0.000 0.000 3.804) 3.804 12.437 ( 0.000 0.000 -4.491) 4.491 12.641 ( 0.000 0.000 8.166) 8.166 12.796 ( 0.000 0.000 -7.561) 7.561 18.350 ( 0.000 0.000 29.898) 29.898 18.425 ( 0.000 0.000 30.861) 30.861 18.940 ( 0.000 0.000 -28.596) 28.596 19.026 ( 0.000 0.000 -28.756) 28.756 19.160 ( 0.000 0.000 8.905) 8.905 19.273 ( 0.000 0.000 -0.057) 0.057 19.395 ( 0.000 0.000 -2.703) 2.703 19.453 ( 0.000 0.000 -6.351) 6.351 19.960 ( 0.000 0.000 4.191) 4.191 20.033 ( 0.000 0.000 -2.395) 2.395 20.071 ( 0.000 0.000 0.694) 0.694 20.091 ( 0.000 0.000 -0.801) 0.801 20.271 ( 0.000 0.000 0.058) 0.058 20.279 ( 0.000 0.000 -0.975) 0.975 20.579 ( 0.000 0.000 0.076) 0.076 20.602 ( 0.000 0.000 -1.612) 1.612 21.137 ( 0.000 0.000 1.769) 1.769 21.157 ( 0.000 0.000 0.395) 0.395 22.231 ( 0.000 0.000 0.490) 0.490 22.234 ( 0.000 0.000 0.469) 0.469 22.246 ( 0.000 0.000 10.006) 10.006 22.340 ( 0.000 0.000 0.335) 0.335 22.421 ( 0.000 0.000 4.209) 4.209 22.541 ( 0.000 0.000 -7.668) 7.668 22.732 ( 0.000 0.000 2.806) 2.806 22.797 ( 0.000 0.000 -4.148) 4.148 23.298 ( 0.000 0.000 13.187) 13.187 23.648 ( 0.000 0.000 -20.661) 20.661 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 6.533 0.000 15.554) 16.870 1.551 ( 4.756 0.000 20.786) 21.323 1.748 ( 2.725 0.000 -6.841) 7.364 1.914 ( -1.424 0.000 -12.821) 12.900 1.956 ( -0.065 0.000 1.394) 1.395 2.001 ( 0.160 0.000 -3.117) 3.121 2.041 ( -2.426 0.000 3.319) 4.111 2.182 ( -1.872 0.000 -7.235) 7.473 2.237 ( -5.318 0.000 2.872) 6.044 2.284 ( -6.714 0.000 -1.133) 6.809 2.397 ( 0.519 0.000 2.100) 2.163 2.408 ( 9.446 0.000 13.797) 16.721 2.456 ( -2.123 0.000 -1.329) 2.504 2.469 ( 5.739 0.000 0.435) 5.755 2.545 ( -2.148 0.000 0.227) 2.160 2.611 ( 4.257 0.000 10.065) 10.929 2.612 ( -3.131 0.000 -4.991) 5.892 2.694 ( -0.483 0.000 2.079) 2.135 2.729 ( -0.979 0.000 -1.816) 2.063 2.890 ( 2.488 0.000 -6.216) 6.695 2.919 ( -2.642 0.000 1.050) 2.843 2.964 ( -1.432 0.000 -1.826) 2.320 3.092 ( 5.389 0.000 0.478) 5.410 3.114 ( 2.270 0.000 -3.238) 3.954 3.115 ( 5.342 0.000 -1.704) 5.607 3.138 ( 4.080 0.000 -7.737) 8.746 3.315 ( -1.575 0.000 2.734) 3.156 3.405 ( -4.004 0.000 -5.341) 6.675 3.600 ( 0.581 0.000 6.446) 6.472 3.624 ( -5.694 0.000 2.455) 6.201 3.671 ( -1.268 0.000 -2.319) 2.643 3.714 ( -1.761 0.000 -4.189) 4.544 3.872 ( -2.834 0.000 9.516) 9.929 3.995 ( -3.819 0.000 -1.145) 3.987 4.108 ( 0.349 0.000 4.990) 5.003 4.191 ( 1.311 0.000 3.295) 3.547 4.223 ( 2.976 0.000 -3.576) 4.652 4.281 ( 0.025 0.000 -4.259) 4.259 4.397 ( -1.351 0.000 4.508) 4.706 4.573 ( 7.474 0.000 -0.146) 7.476 4.585 ( 4.924 0.000 -11.580) 12.583 4.610 ( 6.770 0.000 -3.176) 7.478 4.931 ( -3.360 0.000 5.966) 6.847 5.051 ( -2.745 0.000 -5.572) 6.212 5.255 ( 2.917 0.000 0.929) 3.061 5.301 ( 5.458 0.000 -4.079) 6.814 5.602 ( 1.322 0.000 2.606) 2.922 5.671 ( 0.415 0.000 -3.646) 3.670 5.755 ( -3.265 0.000 2.620) 4.186 5.814 ( -2.264 0.000 -2.954) 3.722 5.855 ( -1.055 0.000 13.347) 13.389 5.995 ( -5.695 0.000 0.683) 5.736 6.172 ( 3.742 0.000 -0.590) 3.788 6.208 ( 3.814 0.000 -4.917) 6.223 6.302 ( -4.951 0.000 6.248) 7.972 6.390 ( -1.291 0.000 -1.360) 1.875 6.402 ( -1.370 0.000 -1.631) 2.130 6.411 ( -3.492 0.000 -3.417) 4.886 6.912 ( 1.511 0.000 8.304) 8.440 7.129 ( -4.387 0.000 -12.105) 12.875 8.308 ( 5.459 0.000 0.501) 5.482 8.375 ( 8.188 0.000 -5.989) 10.145 8.837 ( -6.641 0.000 5.553) 8.657 8.857 ( 7.368 0.000 1.704) 7.563 8.897 ( 9.104 0.000 -2.303) 9.391 8.994 ( -7.584 0.000 -10.073) 12.609 9.547 ( -7.027 0.000 5.787) 9.103 9.669 ( -7.932 0.000 -6.532) 10.275 11.561 ( 0.786 0.000 7.333) 7.375 11.677 ( -0.765 0.000 -3.655) 3.735 11.766 ( 1.045 0.000 3.511) 3.663 11.821 ( -0.241 0.000 -1.941) 1.956 11.902 ( -3.604 0.000 7.217) 8.067 12.006 ( -5.217 0.000 -3.442) 6.250 12.128 ( 7.346 0.000 8.562) 11.282 12.327 ( 8.135 0.000 -10.468) 13.257 12.365 ( 1.137 0.000 2.688) 2.918 12.432 ( -0.510 0.000 -3.924) 3.957 12.594 ( -4.695 0.000 8.886) 10.050 12.763 ( -3.472 0.000 -8.239) 8.940 18.356 ( 0.612 0.000 29.977) 29.984 18.417 ( -0.820 0.000 30.748) 30.759 18.948 ( 0.817 0.000 -28.618) 28.630 19.018 ( -0.854 0.000 -28.759) 28.772 19.170 ( 1.022 0.000 7.661) 7.729 19.288 ( 1.189 0.000 -1.870) 2.216 19.351 ( -3.741 0.000 0.272) 3.751 19.428 ( -2.182 0.000 -5.282) 5.715 19.952 ( -0.311 0.000 2.403) 2.423 19.991 ( -1.854 0.000 -1.076) 2.144 20.080 ( -0.151 0.000 0.498) 0.521 20.094 ( 0.420 0.000 -0.783) 0.888 20.364 ( 7.698 0.000 -0.337) 7.705 20.368 ( 7.513 0.000 -0.699) 7.545 20.606 ( 2.151 0.000 0.358) 2.181 20.629 ( 2.108 0.000 -1.381) 2.521 21.135 ( 0.080 0.000 2.367) 2.369 21.163 ( 0.549 0.000 0.206) 0.586 22.113 ( -10.414 0.000 7.186) 12.653 22.176 ( -13.078 0.000 0.726) 13.099 22.234 ( 0.573 0.000 1.248) 1.374 22.247 ( 0.980 0.000 0.220) 1.005 22.419 ( 0.013 0.000 2.977) 2.977 22.521 ( -1.975 0.000 -6.888) 7.165 22.762 ( 6.336 0.000 13.117) 14.567 23.025 ( 14.264 0.000 -11.678) 18.434 23.238 ( -5.719 0.000 12.699) 13.927 23.606 ( -4.365 0.000 -21.441) 21.881 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 7.187 0.000 16.235) 17.755 1.682 ( 9.497 0.000 11.271) 14.738 1.798 ( 0.392 0.000 0.720) 0.820 1.814 ( -7.581 0.000 7.748) 10.840 1.935 ( -2.210 0.000 1.541) 2.694 1.959 ( -3.779 0.000 -0.526) 3.815 2.054 ( 3.033 0.000 -9.280) 9.763 2.125 ( -3.780 0.000 -9.823) 10.525 2.165 ( -0.874 0.000 0.745) 1.148 2.188 ( -2.803 0.000 -1.558) 3.208 2.374 ( -0.679 0.000 -3.180) 3.251 2.413 ( -3.322 0.000 -4.820) 5.854 2.519 ( 0.802 0.000 1.809) 1.979 2.556 ( -2.395 0.000 -0.755) 2.511 2.570 ( 4.294 0.000 0.005) 4.294 2.581 ( 4.226 0.000 -1.018) 4.347 2.699 ( 1.001 0.000 -0.397) 1.077 2.719 ( -0.803 0.000 -1.934) 2.094 2.768 ( 12.188 0.000 17.152) 21.041 2.874 ( -1.509 0.000 -1.244) 1.956 2.895 ( -0.686 0.000 -0.126) 0.697 2.963 ( -1.955 0.000 3.228) 3.774 3.144 ( 1.693 0.000 0.678) 1.824 3.178 ( 2.918 0.000 0.868) 3.044 3.190 ( 1.827 0.000 -0.231) 1.841 3.214 ( -0.321 0.000 -2.913) 2.931 3.275 ( -2.295 0.000 -3.151) 3.899 3.304 ( -3.115 0.000 -3.759) 4.882 3.524 ( -1.028 0.000 -0.824) 1.318 3.600 ( -5.953 0.000 -6.322) 8.683 3.625 ( 2.012 0.000 3.529) 4.062 3.671 ( -2.519 0.000 -0.595) 2.588 3.857 ( 1.252 0.000 7.249) 7.356 3.909 ( -4.056 0.000 3.301) 5.229 4.139 ( 2.792 0.000 0.107) 2.794 4.205 ( -3.538 0.000 -5.885) 6.866 4.229 ( 2.322 0.000 -1.964) 3.042 4.268 ( -1.491 0.000 -4.678) 4.910 4.479 ( 7.959 0.000 7.123) 10.681 4.612 ( -3.722 0.000 -5.391) 6.552 4.713 ( 5.272 0.000 0.018) 5.272 4.729 ( 3.734 0.000 -1.282) 3.948 4.899 ( 1.762 0.000 2.614) 3.153 4.976 ( -4.785 0.000 -4.288) 6.425 5.347 ( 6.419 0.000 3.113) 7.134 5.414 ( 3.118 0.000 -3.598) 4.762 5.616 ( 0.534 0.000 2.756) 2.807 5.667 ( -2.576 0.000 3.096) 4.027 5.689 ( -0.092 0.000 -4.327) 4.328 5.743 ( -4.817 0.000 -4.152) 6.359 5.850 ( 0.936 0.000 8.120) 8.174 5.898 ( -4.023 0.000 3.545) 5.362 6.253 ( 4.275 0.000 -0.074) 4.275 6.254 ( 0.451 0.000 6.035) 6.052 6.278 ( 2.964 0.000 -1.803) 3.469 6.314 ( -5.205 0.000 1.022) 5.305 6.349 ( -2.595 0.000 -2.498) 3.603 6.361 ( -2.670 0.000 -2.611) 3.735 6.955 ( 3.127 0.000 -1.138) 3.328 7.034 ( -4.948 0.000 -7.987) 9.396 8.461 ( 9.856 0.000 2.318) 10.124 8.563 ( 9.943 0.000 -7.925) 12.715 8.674 ( -8.676 0.000 4.449) 9.751 8.803 ( -11.538 0.000 -8.692) 14.446 9.042 ( 10.504 0.000 2.611) 10.823 9.097 ( 8.776 0.000 -2.787) 9.208 9.387 ( -6.823 0.000 3.395) 7.621 9.471 ( -11.518 0.000 -4.877) 12.508 11.588 ( 2.168 0.000 6.053) 6.430 11.640 ( -2.876 0.000 1.861) 3.426 11.790 ( 1.308 0.000 2.388) 2.723 11.812 ( -0.827 0.000 0.339) 0.894 11.873 ( 0.776 0.000 1.682) 1.852 11.919 ( -3.687 0.000 -2.305) 4.349 12.288 ( 8.961 0.000 9.614) 13.143 12.391 ( 1.497 0.000 0.188) 1.508 12.417 ( -1.111 0.000 -2.278) 2.534 12.442 ( -3.967 0.000 3.498) 5.288 12.520 ( 4.769 0.000 -4.000) 6.224 12.662 ( -6.962 0.000 -9.235) 11.565 18.373 ( 1.097 0.000 30.193) 30.213 18.396 ( -1.225 0.000 30.483) 30.508 18.969 ( 1.346 0.000 -28.680) 28.711 18.996 ( -1.370 0.000 -28.741) 28.773 19.199 ( 2.106 0.000 4.100) 4.610 19.256 ( -3.737 0.000 -0.841) 3.831 19.338 ( 1.994 0.000 0.836) 2.162 19.382 ( -2.480 0.000 -2.855) 3.782 19.976 ( 2.928 0.000 1.886) 3.482 20.003 ( 2.619 0.000 -0.390) 2.647 20.047 ( -2.966 0.000 1.212) 3.204 20.072 ( -2.919 0.000 -0.989) 3.082 20.513 ( 7.007 0.000 -0.216) 7.010 20.524 ( 7.257 0.000 -0.974) 7.323 20.618 ( -1.581 0.000 0.538) 1.670 20.638 ( -2.121 0.000 -1.135) 2.405 21.152 ( 1.620 0.000 2.483) 2.964 21.172 ( -0.036 0.000 0.703) 0.704 21.946 ( -4.999 0.000 4.404) 6.662 21.967 ( -7.053 0.000 2.336) 7.430 22.250 ( 0.908 0.000 1.790) 2.007 22.260 ( 0.065 0.000 1.181) 1.183 22.431 ( 1.458 0.000 -0.733) 1.632 22.474 ( -2.684 0.000 -4.588) 5.316 22.910 ( 8.516 0.000 17.547) 19.505 23.077 ( -8.474 0.000 18.105) 19.990 23.293 ( 11.472 0.000 -21.090) 24.008 23.484 ( -8.252 0.000 -22.368) 23.842 ======================= Grid point 110 (40/48) ======================= q-point: ( 0.00 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 0.000 3.500 18.480) 18.809 1.559 ( 0.000 5.457 20.407) 21.124 1.776 ( 0.000 4.822 -8.961) 10.176 1.934 ( 0.000 1.904 -16.812) 16.920 1.942 ( 0.000 -1.563 0.987) 1.849 1.979 ( 0.000 -1.369 -2.807) 3.123 2.098 ( 0.000 1.216 4.343) 4.510 2.192 ( 0.000 -3.081 5.430) 6.243 2.199 ( 0.000 0.042 -4.320) 4.320 2.245 ( 0.000 -6.521 -1.489) 6.689 2.318 ( 0.000 -3.976 0.984) 4.096 2.340 ( 0.000 -3.171 -2.186) 3.851 2.510 ( 0.000 0.296 7.284) 7.290 2.523 ( 0.000 -0.553 2.708) 2.764 2.569 ( 0.000 5.845 2.880) 6.516 2.627 ( 0.000 4.687 -0.886) 4.770 2.667 ( 0.000 2.725 -5.106) 5.787 2.712 ( 0.000 -2.246 -5.572) 6.007 2.758 ( 0.000 4.998 7.531) 9.039 2.879 ( 0.000 1.277 -3.823) 4.031 2.929 ( 0.000 -3.319 0.873) 3.432 2.969 ( 0.000 -2.003 -3.241) 3.810 3.052 ( 0.000 4.809 4.020) 6.268 3.096 ( 0.000 5.870 4.347) 7.304 3.160 ( 0.000 6.010 -1.308) 6.150 3.202 ( 0.000 8.171 -8.739) 11.963 3.399 ( 0.000 4.730 1.483) 4.957 3.473 ( 0.000 2.317 -4.896) 5.416 3.568 ( 0.000 -1.945 5.607) 5.935 3.633 ( 0.000 -3.807 -1.160) 3.980 3.653 ( 0.000 -1.797 0.333) 1.827 3.696 ( 0.000 -2.399 -2.015) 3.133 3.934 ( 0.000 1.745 6.508) 6.737 4.000 ( 0.000 -1.447 0.820) 1.663 4.169 ( 0.000 3.545 4.577) 5.789 4.178 ( 0.000 -0.113 5.641) 5.642 4.234 ( 0.000 4.447 -0.969) 4.552 4.263 ( 0.000 -1.041 -2.376) 2.594 4.527 ( 0.000 3.132 0.245) 3.141 4.535 ( 0.000 7.134 -2.516) 7.565 4.566 ( 0.000 2.398 -3.108) 3.925 4.592 ( 0.000 10.678 -6.965) 12.748 4.943 ( 0.000 -2.700 2.733) 3.841 5.022 ( 0.000 -4.921 -4.155) 6.440 5.232 ( 0.000 0.458 -0.001) 0.458 5.263 ( 0.000 1.054 -2.892) 3.078 5.581 ( 0.000 -0.673 2.955) 3.031 5.642 ( 0.000 -2.620 -2.689) 3.755 5.743 ( 0.000 -3.270 2.966) 4.415 5.784 ( 0.000 -5.576 7.373) 9.244 5.813 ( 0.000 -2.712 1.957) 3.344 5.971 ( 0.000 -10.726 3.630) 11.324 5.978 ( 0.000 -9.453 -4.871) 10.634 6.061 ( 0.000 -10.295 -5.292) 11.576 6.298 ( 0.000 -2.228 3.597) 4.231 6.332 ( 0.000 -1.804 2.003) 2.695 6.443 ( 0.000 -4.131 -4.881) 6.394 6.453 ( 0.000 -1.616 -4.065) 4.374 7.040 ( 0.000 12.702 13.868) 18.806 7.345 ( 0.000 13.543 -16.142) 21.071 8.270 ( 0.000 -0.019 -2.580) 2.580 8.274 ( 0.000 -0.072 -2.964) 2.965 8.778 ( 0.000 -1.725 3.542) 3.940 8.812 ( 0.000 1.168 -0.780) 1.405 8.871 ( 0.000 -1.558 3.890) 4.190 9.026 ( 0.000 -3.929 -10.678) 11.378 9.680 ( 0.000 5.510 5.362) 7.689 9.794 ( 0.000 3.816 -6.119) 7.211 11.570 ( 0.000 1.870 6.366) 6.635 11.672 ( 0.000 -2.387 -3.574) 4.298 11.684 ( 0.000 -4.701 2.498) 5.323 11.722 ( 0.000 -3.987 -0.752) 4.057 11.964 ( 0.000 -1.939 7.546) 7.792 12.049 ( 0.000 -1.658 0.108) 1.662 12.158 ( 0.000 -5.040 2.220) 5.507 12.200 ( 0.000 4.385 -2.040) 4.837 12.309 ( 0.000 -4.560 -0.237) 4.566 12.372 ( 0.000 3.780 -6.772) 7.756 12.803 ( 0.000 10.905 6.357) 12.622 12.908 ( 0.000 8.937 -4.035) 9.805 18.237 ( 0.000 -8.732 23.394) 24.971 18.315 ( 0.000 -8.647 24.518) 25.998 18.726 ( 0.000 -16.596 -24.537) 29.623 18.833 ( 0.000 -15.871 -26.255) 30.680 19.224 ( 0.000 4.777 9.321) 10.474 19.338 ( 0.000 3.115 0.781) 3.211 19.430 ( 0.000 2.221 -5.219) 5.672 19.470 ( 0.000 0.971 -6.014) 6.091 19.996 ( 0.000 2.311 2.978) 3.770 20.040 ( 0.000 0.289 -0.643) 0.705 20.114 ( 0.000 3.039 -0.708) 3.120 20.118 ( 0.000 2.061 -0.679) 2.170 20.320 ( 0.000 5.057 0.285) 5.065 20.326 ( 0.000 4.828 -0.645) 4.871 20.589 ( 0.000 1.084 -0.271) 1.117 20.605 ( 0.000 0.428 -1.340) 1.407 21.074 ( 0.000 -4.994 2.504) 5.587 21.108 ( 0.000 -4.146 -0.248) 4.153 21.928 ( 0.000 -21.363 5.514) 22.063 21.974 ( 0.000 -18.765 0.150) 18.766 22.336 ( 0.000 5.324 10.036) 11.361 22.378 ( 0.000 -0.696 6.526) 6.563 22.418 ( 0.000 3.382 -0.106) 3.383 22.559 ( 0.000 1.958 -10.028) 10.217 22.925 ( 0.000 9.944 0.406) 9.952 22.974 ( 0.000 15.879 -4.840) 16.600 23.411 ( 0.000 9.101 10.971) 14.254 23.710 ( 0.000 4.885 -17.789) 18.447 ======================= Grid point 111 (41/48) ======================= q-point: ( 0.20 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 5.702 3.104 17.865) 19.008 1.612 ( 5.001 5.526 17.061) 18.618 1.804 ( 2.619 4.931 -6.564) 8.617 1.920 ( -2.856 0.463 -8.752) 9.218 1.951 ( 1.270 -0.898 -0.006) 1.555 1.994 ( 1.633 -0.361 -4.740) 5.026 2.066 ( -1.948 1.545 2.732) 3.694 2.176 ( -3.017 -0.469 -5.567) 6.349 2.218 ( -0.237 -1.333 2.433) 2.784 2.243 ( 0.334 -2.676 0.969) 2.865 2.340 ( 2.284 -2.715 0.371) 3.568 2.367 ( 1.065 -2.655 -1.099) 3.064 2.445 ( -2.302 -3.738 3.227) 5.448 2.499 ( -0.168 0.310 1.653) 1.691 2.563 ( -3.789 -1.092 -1.482) 4.213 2.614 ( -3.756 2.568 -4.168) 6.171 2.619 ( 0.559 1.071 2.750) 3.004 2.701 ( -1.786 -0.384 -3.122) 3.617 2.763 ( 1.050 5.521 6.882) 8.886 2.870 ( 0.788 -1.832 -2.577) 3.259 2.958 ( 1.666 1.175 -0.355) 2.069 2.982 ( 1.047 1.732 -2.121) 2.932 3.084 ( 2.573 2.834 3.010) 4.869 3.153 ( 4.952 5.836 5.010) 9.148 3.186 ( 2.800 5.376 -3.885) 7.200 3.256 ( 4.281 6.911 -5.701) 9.929 3.391 ( -0.841 5.385 0.747) 5.502 3.447 ( -2.472 3.854 -4.080) 6.132 3.565 ( -1.570 -2.154 4.710) 5.411 3.612 ( -1.682 -2.425 0.577) 3.007 3.641 ( -3.014 -1.320 -0.256) 3.301 3.671 ( -0.375 -2.972 -1.581) 3.387 3.903 ( -2.443 2.601 6.350) 7.284 3.974 ( -2.898 -1.049 0.821) 3.190 4.185 ( 1.625 1.567 5.926) 6.342 4.190 ( 1.263 4.012 1.201) 4.374 4.258 ( -0.571 -1.737 -2.884) 3.415 4.281 ( 3.929 4.037 -3.227) 6.492 4.480 ( -2.519 8.253 3.338) 9.252 4.581 ( 4.680 2.269 -2.088) 5.605 4.617 ( 4.764 0.883 -1.961) 5.227 4.657 ( 3.917 6.202 -9.160) 11.735 4.918 ( -1.729 -1.455 4.943) 5.435 5.013 ( -0.815 -3.528 -4.201) 5.546 5.252 ( 1.660 -0.419 0.921) 1.944 5.295 ( 3.263 -0.826 -3.387) 4.775 5.606 ( 2.127 0.217 2.652) 3.407 5.650 ( 0.152 -2.598 -0.267) 2.616 5.710 ( -2.529 -3.148 1.437) 4.286 5.762 ( -2.070 -4.509 1.723) 5.252 5.801 ( -1.057 -3.398 4.756) 5.940 5.910 ( -3.498 -6.761 -0.510) 7.629 6.019 ( 1.365 -12.619 -0.033) 12.693 6.063 ( -0.281 -11.647 -2.958) 12.020 6.276 ( -1.250 -2.212 2.348) 3.460 6.348 ( -1.821 -0.381 -4.546) 4.912 6.375 ( 1.302 -2.594 7.255) 7.814 6.537 ( 3.365 2.085 -8.573) 9.442 6.985 ( -4.542 7.986 11.148) 14.446 7.248 ( -8.952 9.492 -14.205) 19.288 8.320 ( 5.988 1.202 -0.537) 6.131 8.371 ( 8.026 -0.184 -5.330) 9.636 8.769 ( -3.319 -3.611 6.242) 7.939 8.888 ( 2.481 -0.183 -2.277) 3.373 8.915 ( 8.572 2.001 -0.651) 8.827 8.981 ( -1.452 -0.701 -7.692) 7.859 9.606 ( -7.416 5.162 4.954) 10.304 9.714 ( -8.156 3.615 -5.855) 10.671 11.573 ( 0.479 1.457 6.378) 6.560 11.667 ( -0.646 -1.977 -1.291) 2.448 11.696 ( 0.965 -3.907 0.425) 4.047 11.725 ( 0.011 -4.709 -0.658) 4.754 11.925 ( -1.644 -0.659 7.229) 7.443 12.027 ( -2.181 -1.503 -2.299) 3.508 12.175 ( -1.696 -2.385 2.461) 3.824 12.227 ( 1.712 -5.108 -2.223) 5.828 12.310 ( 3.545 0.453 4.640) 5.857 12.442 ( 6.483 4.025 -7.652) 10.806 12.762 ( -4.116 10.800 6.275) 13.151 12.873 ( -3.708 8.565 -4.528) 10.373 18.244 ( 0.676 -8.709 23.518) 25.088 18.306 ( -0.874 -8.690 24.399) 25.915 18.738 ( 1.174 -16.431 -24.671) 29.665 18.823 ( -0.944 -15.863 -26.032) 30.499 19.233 ( 0.803 4.327 7.301) 8.524 19.342 ( 0.381 2.383 0.287) 2.430 19.386 ( -4.080 2.329 -3.384) 5.790 19.442 ( -2.393 0.723 -4.878) 5.481 19.989 ( -0.085 2.840 2.061) 3.510 20.017 ( -0.256 2.092 -0.546) 2.177 20.126 ( 0.428 3.435 0.520) 3.500 20.141 ( 1.598 3.507 -1.027) 3.988 20.399 ( 6.438 3.600 -0.058) 7.377 20.408 ( 6.872 4.067 -0.783) 8.024 20.611 ( 1.929 0.601 0.073) 2.022 20.629 ( 1.983 0.151 -1.156) 2.300 21.071 ( -0.060 -5.148 2.938) 5.928 21.110 ( 0.156 -4.368 -0.400) 4.389 21.892 ( -3.646 -20.095 5.425) 21.131 21.930 ( -4.519 -17.599 1.097) 18.203 22.261 ( -4.664 4.480 5.700) 8.621 22.307 ( -5.414 2.214 0.959) 5.928 22.448 ( 1.132 2.671 3.244) 4.352 22.532 ( -1.731 2.655 -4.841) 5.787 22.948 ( 4.348 12.353 6.569) 14.651 23.127 ( 10.691 8.901 -9.656) 16.934 23.361 ( -4.651 9.620 9.967) 14.612 23.666 ( -4.460 4.790 -18.341) 19.474 ======================= Grid point 112 (42/48) ======================= q-point: ( 0.40 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 6.834 2.249 14.367) 16.068 1.736 ( 6.995 4.314 10.028) 12.966 1.818 ( -4.038 1.792 4.773) 6.503 1.856 ( -1.160 4.115 1.480) 4.524 1.976 ( 0.434 2.168 1.750) 2.820 2.000 ( -3.270 3.969 1.437) 5.340 2.060 ( 3.356 0.182 -7.859) 8.548 2.113 ( -1.876 -1.007 -4.979) 5.415 2.167 ( -2.175 0.171 0.196) 2.191 2.202 ( -4.742 1.318 -3.308) 5.930 2.366 ( 0.100 -0.603 -3.157) 3.216 2.376 ( 0.807 -2.616 -1.716) 3.231 2.462 ( 1.311 -4.665 -0.506) 4.872 2.494 ( -2.547 -4.771 -1.241) 5.549 2.548 ( 2.897 -5.076 -1.660) 6.076 2.580 ( 2.474 -2.574 -2.541) 4.382 2.619 ( -1.744 -1.763 0.179) 2.486 2.640 ( -3.446 -1.183 -2.037) 4.174 2.831 ( 5.425 2.105 7.149) 9.218 2.889 ( -0.117 -2.835 -0.207) 2.845 2.984 ( 1.237 5.118 -0.319) 5.275 3.000 ( 0.196 5.056 -1.072) 5.173 3.140 ( 3.797 3.166 4.403) 6.620 3.213 ( -1.009 2.871 -0.695) 3.121 3.248 ( 3.636 7.113 4.722) 9.280 3.318 ( -2.178 7.343 3.640) 8.480 3.361 ( 0.848 5.567 -2.830) 6.302 3.408 ( -1.637 7.075 -3.551) 8.083 3.490 ( -0.877 -1.728 -0.009) 1.938 3.563 ( -4.987 -1.967 -4.313) 6.880 3.622 ( 1.762 -0.447 1.346) 2.262 3.659 ( -1.578 -1.249 -2.297) 3.054 3.876 ( 0.109 1.656 6.234) 6.451 3.908 ( -3.061 0.087 3.711) 4.812 4.207 ( 1.229 -0.192 -1.674) 2.086 4.227 ( 0.095 3.834 -1.359) 4.069 4.255 ( 2.005 2.458 -0.914) 3.301 4.308 ( -1.941 7.564 -4.760) 9.146 4.513 ( 6.171 3.233 5.949) 9.161 4.635 ( -3.580 1.986 -5.560) 6.904 4.687 ( 1.932 -1.681 -0.345) 2.584 4.698 ( 2.223 -1.723 -1.421) 3.151 4.939 ( 3.855 3.224 2.008) 5.412 4.995 ( -1.390 1.342 -2.968) 3.542 5.294 ( 2.951 -5.237 3.235) 6.826 5.343 ( -0.221 -7.376 -1.109) 7.462 5.618 ( 0.784 0.218 2.782) 2.898 5.658 ( 0.489 0.491 1.235) 1.416 5.694 ( -0.080 0.121 -2.773) 2.777 5.704 ( -3.258 -2.644 -4.661) 6.271 5.793 ( 0.931 -4.406 5.961) 7.470 5.841 ( -3.551 -4.681 1.718) 6.121 6.030 ( 0.293 -13.132 1.281) 13.197 6.045 ( -1.213 -12.624 0.400) 12.688 6.275 ( 1.072 -3.723 0.078) 3.875 6.304 ( -1.846 -4.983 -1.936) 5.656 6.455 ( 5.599 7.553 4.765) 10.540 6.549 ( -2.767 10.442 -2.343) 11.054 6.940 ( 1.781 -0.937 -0.358) 2.044 7.059 ( -9.409 2.168 -10.230) 14.067 8.470 ( 8.861 0.994 1.211) 8.999 8.550 ( 9.074 -0.840 -6.796) 11.368 8.655 ( -6.478 -1.171 4.148) 7.781 8.773 ( -10.080 -2.316 -7.629) 12.852 9.103 ( 10.976 4.894 1.650) 12.131 9.148 ( 10.445 4.136 -2.719) 11.559 9.431 ( -8.375 3.684 2.938) 9.609 9.507 ( -12.123 2.876 -4.612) 13.286 11.594 ( 1.761 0.700 5.448) 5.768 11.637 ( -2.364 -0.396 2.451) 3.428 11.714 ( 0.771 -3.961 -0.497) 4.066 11.722 ( -0.184 -4.693 -0.408) 4.714 11.933 ( 1.978 1.540 3.553) 4.348 11.979 ( -2.602 1.712 -1.022) 3.278 12.154 ( 0.169 -8.668 2.354) 8.984 12.188 ( -2.998 -10.705 -0.868) 11.151 12.459 ( 8.988 5.719 5.402) 11.944 12.570 ( 3.114 4.339 -3.025) 6.137 12.670 ( -2.189 10.540 2.196) 10.987 12.769 ( -6.855 7.994 -5.371) 11.821 18.261 ( 1.140 -8.691 23.809) 25.372 18.285 ( -1.249 -8.712 24.130) 25.685 18.766 ( 1.719 -16.122 -25.119) 29.897 18.799 ( -1.552 -15.920 -25.638) 30.219 19.254 ( 1.598 3.392 2.961) 4.777 19.304 ( -3.716 2.810 -1.171) 4.804 19.358 ( 1.274 0.868 0.055) 1.543 19.393 ( -2.380 0.420 -2.544) 3.509 20.023 ( 3.566 4.041 2.381) 5.892 20.055 ( 3.388 4.202 -0.502) 5.421 20.103 ( -2.666 4.715 1.672) 5.669 20.134 ( -2.642 4.812 -1.188) 5.616 20.527 ( 6.177 1.544 -0.017) 6.367 20.542 ( 6.008 1.939 -1.246) 6.435 20.625 ( -1.160 0.649 0.378) 1.382 20.643 ( -1.555 0.452 -1.059) 1.935 21.085 ( 1.534 -5.429 2.515) 6.176 21.109 ( -0.537 -5.126 0.367) 5.167 21.818 ( -2.581 -15.289 4.323) 16.097 21.833 ( -4.073 -14.179 2.673) 14.993 22.209 ( -0.738 1.195 2.002) 2.446 22.227 ( -2.528 0.943 0.159) 2.703 22.468 ( 1.258 3.071 1.759) 3.757 22.498 ( -1.772 2.988 -1.065) 3.634 23.063 ( 7.054 11.277 11.723) 17.730 23.200 ( -6.108 9.582 12.260) 16.716 23.373 ( 8.999 6.533 -16.127) 19.589 23.545 ( -7.970 4.871 -18.870) 21.055 ======================= Grid point 115 (43/48) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 0.000 4.583 16.608) 17.229 1.706 ( 0.000 8.335 14.878) 17.053 1.859 ( 0.000 -3.635 -5.040) 6.214 1.888 ( 0.000 1.632 -2.773) 3.218 1.936 ( 0.000 -1.985 -3.561) 4.077 1.978 ( 0.000 0.729 -9.106) 9.135 2.097 ( 0.000 -0.501 1.236) 1.334 2.112 ( 0.000 -4.079 1.277) 4.274 2.210 ( 0.000 -0.846 -1.587) 1.798 2.222 ( 0.000 1.487 -4.573) 4.809 2.233 ( 0.000 0.445 -1.492) 1.557 2.273 ( 0.000 -3.101 -3.993) 5.056 2.492 ( 0.000 -0.822 3.144) 3.250 2.495 ( 0.000 -0.969 5.142) 5.232 2.603 ( 0.000 -3.190 -1.554) 3.548 2.635 ( 0.000 -2.700 -2.743) 3.849 2.720 ( 0.000 3.677 0.811) 3.766 2.788 ( 0.000 3.708 -4.634) 5.935 2.861 ( 0.000 -0.859 0.911) 1.252 2.885 ( 0.000 7.220 5.092) 8.835 2.910 ( 0.000 -0.211 -3.669) 3.675 2.971 ( 0.000 5.463 -3.390) 6.430 3.173 ( 0.000 -1.218 6.133) 6.253 3.200 ( 0.000 4.923 5.944) 7.718 3.288 ( 0.000 6.064 -0.340) 6.073 3.321 ( 0.000 3.768 -1.306) 3.988 3.420 ( 0.000 -2.379 3.318) 4.082 3.503 ( 0.000 -1.613 -2.177) 2.709 3.560 ( 0.000 2.152 -0.282) 2.170 3.586 ( 0.000 -0.697 -1.620) 1.764 3.647 ( 0.000 2.052 0.778) 2.194 3.677 ( 0.000 1.294 -1.196) 1.762 3.990 ( 0.000 3.564 4.045) 5.391 3.991 ( 0.000 0.765 2.916) 3.014 4.171 ( 0.000 -0.583 4.237) 4.277 4.230 ( 0.000 0.237 -1.329) 1.350 4.256 ( 0.000 2.093 2.160) 3.007 4.294 ( 0.000 1.680 -2.380) 2.913 4.599 ( 0.000 3.463 0.955) 3.592 4.617 ( 0.000 2.239 -0.901) 2.414 4.795 ( 0.000 13.606 1.951) 13.745 4.853 ( 0.000 -3.050 1.772) 3.527 4.886 ( 0.000 14.599 -6.244) 15.878 4.914 ( 0.000 -1.293 -3.376) 3.615 5.249 ( 0.000 1.120 0.513) 1.232 5.275 ( 0.000 -0.058 -1.874) 1.875 5.548 ( 0.000 -2.566 1.867) 3.173 5.579 ( 0.000 -2.177 -1.344) 2.558 5.614 ( 0.000 -13.203 7.194) 15.036 5.668 ( 0.000 -7.806 2.009) 8.061 5.756 ( 0.000 -6.439 1.366) 6.582 5.792 ( 0.000 -9.562 -3.127) 10.061 5.794 ( 0.000 -0.078 -2.166) 2.168 5.814 ( 0.000 -6.426 -3.530) 7.332 6.200 ( 0.000 -7.406 5.572) 9.268 6.206 ( 0.000 -9.335 6.030) 11.113 6.413 ( 0.000 1.398 -8.088) 8.207 6.430 ( 0.000 0.411 -8.447) 8.457 7.327 ( 0.000 13.729 10.950) 17.561 7.572 ( 0.000 5.873 -12.637) 13.935 8.270 ( 0.000 -0.005 -2.663) 2.663 8.272 ( 0.000 -0.091 -2.914) 2.915 8.747 ( 0.000 0.515 5.316) 5.341 8.840 ( 0.000 1.383 -0.685) 1.543 8.866 ( 0.000 0.335 -0.285) 0.440 8.928 ( 0.000 -5.324 -9.322) 10.735 9.802 ( 0.000 5.444 2.646) 6.053 9.866 ( 0.000 2.442 -3.909) 4.609 11.587 ( 0.000 -3.283 2.461) 4.103 11.600 ( 0.000 -3.083 3.886) 4.961 11.648 ( 0.000 5.649 1.900) 5.960 11.730 ( 0.000 2.857 -3.147) 4.250 11.910 ( 0.000 -3.144 5.431) 6.275 11.974 ( 0.000 -4.166 1.140) 4.319 12.017 ( 0.000 -7.814 -0.894) 7.865 12.066 ( 0.000 -9.036 -4.364) 10.035 12.426 ( 0.000 7.171 2.667) 7.651 12.479 ( 0.000 4.634 -2.465) 5.249 13.013 ( 0.000 8.754 6.574) 10.947 13.079 ( 0.000 6.261 0.367) 6.271 18.095 ( 0.000 -3.439 9.354) 9.966 18.168 ( 0.000 -3.776 9.645) 10.358 18.376 ( 0.000 -15.905 -17.960) 23.990 18.480 ( 0.000 -16.822 -20.525) 26.538 19.308 ( 0.000 3.085 8.011) 8.585 19.366 ( 0.000 0.001 4.053) 4.053 19.464 ( 0.000 1.007 -6.009) 6.093 19.479 ( 0.000 0.032 -5.720) 5.720 20.031 ( 0.000 1.107 1.564) 1.916 20.044 ( 0.000 0.166 0.483) 0.511 20.149 ( 0.000 0.892 -0.767) 1.176 20.154 ( 0.000 0.861 -1.267) 1.532 20.447 ( 0.000 5.469 1.016) 5.563 20.451 ( 0.000 5.657 0.388) 5.670 20.629 ( 0.000 2.260 -0.494) 2.314 20.635 ( 0.000 3.539 -1.571) 3.872 20.991 ( 0.000 -1.850 3.341) 3.819 21.032 ( 0.000 -2.036 -0.444) 2.084 21.497 ( 0.000 -18.785 7.464) 20.214 21.571 ( 0.000 -19.011 -0.609) 19.021 22.390 ( 0.000 1.501 7.278) 7.431 22.451 ( 0.000 -0.120 1.537) 1.541 22.463 ( 0.000 6.394 6.635) 9.214 22.593 ( 0.000 0.675 -7.007) 7.039 23.140 ( 0.000 9.956 2.291) 10.216 23.239 ( 0.000 8.247 -7.715) 11.293 23.604 ( 0.000 9.119 5.822) 10.819 23.790 ( 0.000 1.813 -11.991) 12.128 ======================= Grid point 116 (44/48) ======================= q-point: ( 0.20 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 5.624 4.685 15.277) 16.940 1.753 ( 4.142 7.784 12.505) 15.301 1.893 ( 2.619 -5.132 1.634) 5.989 1.913 ( 3.027 3.803 -8.158) 9.497 1.926 ( -1.194 0.835 -2.288) 2.712 1.999 ( 1.589 1.068 -6.694) 6.963 2.072 ( -0.777 -1.284 2.322) 2.765 2.124 ( -0.519 -4.321 -1.650) 4.655 2.215 ( 1.433 1.435 -0.282) 2.048 2.245 ( 0.912 1.444 -1.937) 2.582 2.267 ( 2.980 -2.702 -2.500) 4.736 2.298 ( 2.365 -3.732 -4.432) 6.258 2.415 ( -5.692 0.166 4.378) 7.183 2.461 ( -4.258 -2.461 5.595) 7.449 2.522 ( -5.538 -1.110 -4.318) 7.110 2.599 ( -4.543 -3.153 -6.483) 8.521 2.691 ( -2.334 3.465 1.105) 4.322 2.741 ( -4.150 2.241 -3.042) 5.613 2.835 ( -1.448 -0.527 0.619) 1.661 2.855 ( -1.368 2.083 -0.338) 2.515 2.977 ( 4.398 2.866 1.898) 5.582 3.028 ( 4.004 4.181 -2.276) 6.220 3.204 ( 3.027 2.649 5.544) 6.850 3.242 ( 3.479 0.335 4.651) 5.818 3.315 ( 2.361 6.190 -1.584) 6.811 3.336 ( 1.381 2.542 -1.017) 3.066 3.427 ( 0.516 -0.782 4.775) 4.866 3.526 ( 1.865 -0.509 -2.306) 3.009 3.556 ( -0.339 1.264 0.333) 1.350 3.578 ( -0.414 1.911 -1.320) 2.359 3.640 ( -0.910 0.931 -0.292) 1.335 3.661 ( -1.034 2.894 -1.422) 3.386 3.973 ( -2.316 2.866 3.062) 4.791 3.974 ( -1.673 2.977 4.131) 5.360 4.167 ( 0.053 -1.891 4.319) 4.715 4.215 ( -1.750 -2.445 -0.524) 3.052 4.300 ( 4.826 4.454 1.278) 6.690 4.343 ( 5.030 1.953 -2.506) 5.949 4.639 ( 3.418 3.458 0.271) 4.870 4.648 ( 2.644 2.394 -0.291) 3.579 4.730 ( -4.530 11.308 1.494) 12.273 4.811 ( -5.586 1.292 -4.791) 7.472 4.914 ( 3.896 8.379 -0.192) 9.243 4.941 ( 2.190 0.026 -1.886) 2.890 5.235 ( -2.041 -1.218 1.157) 2.644 5.264 ( -1.971 -1.599 -1.357) 2.877 5.576 ( 1.482 -6.556 4.349) 8.006 5.608 ( 1.786 -0.608 -0.119) 1.890 5.625 ( 1.628 -10.158 3.816) 10.973 5.642 ( 0.148 -4.500 0.138) 4.505 5.761 ( -1.567 -4.290 -1.460) 4.795 5.775 ( 0.375 -4.501 1.041) 4.635 5.787 ( -1.220 -4.995 -2.848) 5.878 5.814 ( 0.092 -7.288 -2.524) 7.713 6.169 ( -1.936 -7.321 4.006) 8.567 6.200 ( -1.898 -9.284 3.215) 10.006 6.431 ( 5.087 4.141 -2.363) 6.972 6.536 ( 8.090 -0.901 -10.405) 13.211 7.194 ( -12.165 10.701 8.900) 18.485 7.401 ( -15.032 3.502 -10.886) 18.887 8.348 ( 7.345 1.293 -1.813) 7.675 8.374 ( 8.169 0.411 -4.002) 9.106 8.730 ( -2.574 0.447 4.502) 5.205 8.852 ( -4.142 -2.911 -6.187) 7.995 8.954 ( 10.911 1.627 -0.390) 11.038 8.980 ( 8.728 0.303 -3.054) 9.251 9.719 ( -8.351 5.026 2.416) 10.041 9.780 ( -8.691 2.210 -3.814) 9.745 11.598 ( 1.039 -2.043 3.737) 4.385 11.613 ( 1.227 -3.083 2.240) 4.003 11.639 ( -0.581 3.864 1.471) 4.175 11.715 ( -1.592 1.594 -2.975) 3.732 11.876 ( -0.534 -3.123 5.041) 5.955 11.962 ( -1.592 -3.884 -3.108) 5.223 12.033 ( 0.397 -7.539 2.423) 7.928 12.083 ( -0.808 -6.784 -1.965) 7.109 12.459 ( 4.795 7.801 4.201) 10.074 12.536 ( 5.949 3.992 -3.091) 7.803 12.965 ( -4.923 8.276 6.391) 11.557 13.032 ( -4.777 5.677 0.027) 7.420 18.102 ( 0.663 -3.427 9.403) 10.030 18.160 ( -0.844 -3.728 9.599) 10.332 18.388 ( 1.196 -16.018 -18.144) 24.232 18.471 ( -0.902 -16.784 -20.286) 26.345 19.306 ( -0.229 2.573 6.048) 6.577 19.359 ( -0.525 -0.247 3.158) 3.211 19.422 ( -3.881 1.081 -4.553) 6.080 19.446 ( -2.942 -0.255 -4.392) 5.292 20.044 ( 1.694 2.250 1.640) 3.259 20.059 ( 2.518 1.617 0.151) 2.996 20.180 ( 2.450 1.614 0.158) 2.938 20.192 ( 2.981 1.207 -0.945) 3.352 20.501 ( 4.343 5.133 0.989) 6.796 20.517 ( 5.270 5.119 -0.540) 7.367 20.636 ( 0.937 1.812 -0.356) 2.070 20.646 ( 0.933 2.116 -1.205) 2.608 20.986 ( -0.241 -1.652 3.703) 4.062 21.034 ( -0.038 -1.718 -0.722) 1.864 21.468 ( -2.490 -19.245 6.613) 20.501 21.533 ( -3.559 -19.180 -0.377) 19.511 22.363 ( -2.763 3.777 5.250) 7.033 22.386 ( -3.950 5.714 3.688) 7.865 22.487 ( 0.663 0.873 3.770) 3.926 22.569 ( -1.937 0.153 -4.160) 4.591 23.184 ( 4.378 10.174 3.518) 11.621 23.309 ( 6.368 6.355 -8.951) 12.691 23.557 ( -4.586 9.071 5.938) 11.772 23.744 ( -4.598 1.722 -12.069) 13.029 ======================= Grid point 117 (45/48) ======================= q-point: ( 0.40 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 6.123 4.983 9.820) 12.600 1.834 ( 1.374 4.930 4.696) 6.946 1.880 ( 0.957 3.844 5.211) 6.546 1.941 ( 0.681 2.470 2.958) 3.913 1.999 ( 2.881 0.877 -0.192) 3.017 2.031 ( 1.016 -3.199 -2.198) 4.012 2.080 ( -1.710 1.349 0.132) 2.182 2.087 ( 1.968 -0.340 -0.023) 1.998 2.184 ( -3.839 1.496 1.639) 4.434 2.225 ( -4.737 0.755 -3.236) 5.786 2.308 ( 2.322 -4.568 0.683) 5.170 2.354 ( 0.268 -3.817 -2.132) 4.380 2.375 ( 1.739 -1.649 -1.776) 2.983 2.381 ( -0.151 -2.526 0.075) 2.532 2.456 ( -1.621 -2.816 -7.178) 7.879 2.494 ( -5.275 -3.121 -7.935) 10.026 2.656 ( -0.659 2.991 -0.158) 3.067 2.672 ( -2.269 2.776 -1.558) 3.909 2.817 ( -0.265 -3.025 0.495) 3.077 2.830 ( -1.337 -2.577 -0.615) 2.968 3.053 ( 3.190 3.534 1.823) 5.098 3.080 ( 0.792 3.650 -0.838) 3.828 3.268 ( 3.104 3.967 4.332) 6.644 3.297 ( 1.087 -2.427 4.168) 4.944 3.347 ( 1.097 5.046 -2.723) 5.837 3.366 ( 0.455 -0.882 -2.314) 2.518 3.442 ( 2.116 5.798 7.691) 9.861 3.509 ( -3.591 5.334 3.412) 7.279 3.567 ( 1.292 -0.081 -0.307) 1.331 3.583 ( -0.070 4.364 -3.090) 5.348 3.630 ( 0.900 0.688 -2.298) 2.562 3.650 ( -0.590 3.035 -3.969) 5.031 3.923 ( -1.721 2.966 4.593) 5.732 3.931 ( -2.191 3.805 4.409) 6.223 4.171 ( 0.319 -3.814 2.150) 4.390 4.184 ( -1.151 -4.131 0.863) 4.375 4.420 ( 6.563 7.224 0.292) 9.764 4.457 ( 5.009 4.902 -2.898) 7.583 4.613 ( -3.538 4.672 2.602) 6.412 4.667 ( -5.575 0.715 -2.245) 6.052 4.715 ( 1.042 5.323 -1.354) 5.591 4.724 ( 1.257 6.567 -2.338) 7.084 5.002 ( 5.697 -0.761 1.548) 5.952 5.026 ( 6.273 4.424 -0.962) 7.736 5.150 ( -6.227 -7.547 2.085) 10.004 5.180 ( -6.478 -3.896 -0.654) 7.587 5.606 ( 2.084 -9.984 3.151) 10.674 5.612 ( 1.030 -9.093 2.717) 9.546 5.660 ( -0.625 0.034 -0.701) 0.939 5.669 ( -0.428 -4.999 -0.458) 5.039 5.734 ( 0.349 1.213 -0.103) 1.266 5.754 ( -1.536 -1.345 -1.609) 2.599 5.806 ( 2.248 -3.365 0.665) 4.101 5.824 ( 0.591 -4.542 -0.874) 4.663 6.137 ( -0.987 -8.949 1.480) 9.124 6.151 ( -2.389 -9.322 0.711) 9.649 6.599 ( 11.493 6.655 1.795) 13.402 6.714 ( 7.562 4.475 -7.967) 11.861 6.947 ( -9.361 2.416 3.047) 10.136 7.087 ( -16.062 -0.361 -9.490) 18.660 8.501 ( 7.847 1.814 -0.579) 8.075 8.543 ( 8.697 0.075 -4.753) 9.912 8.647 ( -5.367 0.636 2.330) 5.885 8.727 ( -8.223 -2.163 -5.498) 10.126 9.201 ( 13.757 4.058 0.282) 14.346 9.228 ( 14.488 2.933 -2.260) 14.953 9.508 ( -12.358 3.297 1.472) 12.875 9.555 ( -13.794 1.331 -3.325) 14.251 11.617 ( 0.829 0.475 4.199) 4.306 11.628 ( -0.239 0.918 1.468) 1.748 11.646 ( 1.658 -2.073 -0.006) 2.655 11.680 ( -1.820 -0.354 -1.600) 2.448 11.910 ( 3.714 -2.613 3.242) 5.580 11.951 ( 0.467 -3.650 -1.048) 3.826 12.001 ( -2.662 -5.910 1.366) 6.624 12.016 ( -4.956 -5.559 0.241) 7.452 12.610 ( 9.481 7.806 4.990) 13.256 12.681 ( 6.917 5.325 -1.469) 8.852 12.841 ( -6.204 6.067 4.978) 10.004 12.904 ( -8.026 4.158 -0.719) 9.068 18.119 ( 1.043 -3.459 9.496) 10.160 18.140 ( -1.126 -3.590 9.554) 10.268 18.417 ( 1.673 -16.314 -18.790) 24.940 18.448 ( -1.484 -16.620 -19.641) 25.772 19.307 ( 0.768 1.849 2.120) 2.916 19.346 ( -3.119 1.324 -0.626) 3.446 19.358 ( 0.414 -0.623 -0.046) 0.749 19.389 ( -2.570 -0.749 -1.933) 3.302 20.111 ( 4.733 3.934 2.424) 6.615 20.137 ( 4.576 3.147 0.002) 5.554 20.195 ( -1.467 3.356 1.762) 4.064 20.217 ( -1.304 2.551 -0.402) 2.893 20.581 ( 3.883 3.507 0.603) 5.267 20.604 ( 3.126 3.607 -1.452) 4.989 20.644 ( -0.599 1.204 -0.253) 1.368 20.656 ( -0.536 0.899 -1.008) 1.453 20.995 ( 1.318 -1.579 2.881) 3.540 21.023 ( -1.167 -1.545 0.216) 1.949 21.432 ( -0.472 -19.446 4.020) 19.863 21.461 ( -3.233 -19.201 1.050) 19.499 22.314 ( -1.436 6.805 3.310) 7.702 22.323 ( -2.256 7.091 2.779) 7.944 22.503 ( 1.218 -0.472 2.658) 2.962 22.532 ( -1.794 -0.620 -0.064) 1.899 23.292 ( 6.540 10.297 4.971) 13.172 23.408 ( -2.469 9.443 -0.124) 9.762 23.487 ( 3.756 3.665 -4.725) 7.062 23.625 ( -7.472 1.769 -11.655) 13.957 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.000 -7.810 6.755) 10.326 1.704 ( 0.000 7.810 6.755) 10.326 1.867 ( 0.000 -6.047 4.778) 7.707 1.867 ( 0.000 6.047 4.778) 7.707 1.945 ( 0.000 -2.546 -4.481) 5.154 1.945 ( 0.000 2.546 -4.481) 5.154 2.087 ( 0.000 -0.473 1.715) 1.779 2.087 ( 0.000 0.473 1.715) 1.779 2.204 ( 0.000 -2.330 -6.388) 6.800 2.204 ( 0.000 2.330 -6.388) 6.800 2.263 ( 0.000 -0.641 -3.128) 3.193 2.263 ( 0.000 0.641 -3.128) 3.193 2.485 ( 0.000 -0.025 3.320) 3.320 2.485 ( 0.000 0.025 3.320) 3.320 2.577 ( 0.000 -1.447 -3.004) 3.334 2.577 ( 0.000 1.447 -3.004) 3.334 2.769 ( 0.000 -1.907 0.377) 1.944 2.769 ( 0.000 1.907 0.377) 1.944 2.901 ( 0.000 -1.397 -3.146) 3.442 2.901 ( 0.000 1.397 -3.146) 3.442 3.050 ( 0.000 -7.528 4.916) 8.991 3.050 ( 0.000 7.528 4.916) 8.991 3.134 ( 0.000 -7.591 -0.955) 7.651 3.134 ( 0.000 7.591 -0.955) 7.651 3.381 ( 0.000 -0.265 2.344) 2.359 3.381 ( 0.000 0.265 2.344) 2.359 3.423 ( 0.000 -3.804 2.097) 4.344 3.423 ( 0.000 3.804 2.097) 4.344 3.585 ( 0.000 -0.520 -0.357) 0.631 3.585 ( 0.000 0.520 -0.357) 0.631 3.694 ( 0.000 -1.040 -1.724) 2.013 3.694 ( 0.000 1.040 -1.724) 2.013 4.023 ( 0.000 -1.241 4.237) 4.415 4.023 ( 0.000 1.241 4.237) 4.415 4.190 ( 0.000 -2.770 1.189) 3.014 4.190 ( 0.000 2.770 1.189) 3.014 4.305 ( 0.000 -1.054 0.123) 1.061 4.305 ( 0.000 1.054 0.123) 1.061 4.646 ( 0.000 -0.204 1.001) 1.021 4.646 ( 0.000 0.204 1.001) 1.021 4.786 ( 0.000 -0.636 -2.554) 2.632 4.786 ( 0.000 0.636 -2.554) 2.632 5.205 ( 0.000 -2.309 0.421) 2.347 5.205 ( 0.000 2.309 0.421) 2.347 5.272 ( 0.000 -5.917 1.353) 6.070 5.272 ( 0.000 5.917 1.353) 6.070 5.317 ( 0.000 -1.420 -0.477) 1.498 5.317 ( 0.000 1.420 -0.477) 1.498 5.565 ( 0.000 -0.269 -0.797) 0.841 5.565 ( 0.000 0.269 -0.797) 0.841 5.704 ( 0.000 -1.559 -1.009) 1.857 5.704 ( 0.000 1.559 -1.009) 1.857 5.793 ( 0.000 -1.245 0.122) 1.251 5.793 ( 0.000 1.245 0.122) 1.251 6.093 ( 0.000 -0.518 4.564) 4.593 6.093 ( 0.000 0.518 4.564) 4.593 6.436 ( 0.000 -0.402 -7.803) 7.813 6.436 ( 0.000 0.402 -7.803) 7.813 7.551 ( 0.000 -7.143 0.570) 7.166 7.551 ( 0.000 7.143 0.569) 7.166 8.271 ( 0.000 -0.084 -2.680) 2.682 8.271 ( 0.000 0.084 -2.680) 2.682 8.814 ( 0.000 -5.121 -1.897) 5.461 8.814 ( 0.000 5.121 -1.897) 5.461 8.865 ( 0.000 -0.539 -2.093) 2.161 8.865 ( 0.000 0.539 -2.093) 2.161 9.877 ( 0.000 -1.588 -0.895) 1.823 9.877 ( 0.000 1.588 -0.895) 1.823 11.559 ( 0.000 -0.545 3.840) 3.878 11.559 ( 0.000 0.545 3.840) 3.878 11.789 ( 0.000 -5.671 0.077) 5.671 11.789 ( 0.000 5.671 0.077) 5.671 11.844 ( 0.000 -4.957 1.217) 5.104 11.844 ( 0.000 4.957 1.217) 5.104 11.953 ( 0.000 -1.035 -2.474) 2.682 11.953 ( 0.000 1.035 -2.474) 2.682 12.516 ( 0.000 -1.327 1.274) 1.839 12.516 ( 0.000 1.327 1.274) 1.839 13.127 ( 0.000 -1.825 4.666) 5.010 13.127 ( 0.000 1.825 4.666) 5.010 18.131 ( 0.000 -7.178 -5.865) 9.270 18.131 ( 0.000 7.178 -5.865) 9.270 18.211 ( 0.000 -8.258 -7.910) 11.435 18.211 ( 0.000 8.258 -7.910) 11.435 19.351 ( 0.000 -1.341 5.976) 6.125 19.351 ( 0.000 1.341 5.976) 6.125 19.476 ( 0.000 -0.309 -5.631) 5.639 19.476 ( 0.000 0.309 -5.631) 5.639 20.044 ( 0.000 -0.243 1.015) 1.044 20.044 ( 0.000 0.243 1.015) 1.044 20.159 ( 0.000 -0.167 -1.175) 1.187 20.159 ( 0.000 0.167 -1.175) 1.187 20.504 ( 0.000 -0.299 1.002) 1.046 20.504 ( 0.000 0.299 1.002) 1.046 20.679 ( 0.000 -0.798 -0.945) 1.237 20.679 ( 0.000 0.798 -0.945) 1.237 21.020 ( 0.000 -2.460 2.335) 3.392 21.020 ( 0.000 2.460 2.335) 3.392 21.292 ( 0.000 -3.819 2.598) 4.620 21.292 ( 0.000 3.819 2.598) 4.620 22.427 ( 0.000 -1.813 4.726) 5.062 22.427 ( 0.000 1.813 4.726) 5.062 22.568 ( 0.000 -3.352 0.132) 3.354 22.568 ( 0.000 3.352 0.132) 3.354 23.285 ( 0.000 -3.271 -1.608) 3.645 23.285 ( 0.000 3.271 -1.608) 3.645 23.758 ( 0.000 -5.053 -4.149) 6.539 23.758 ( 0.000 5.053 -4.149) 6.539 ======================= Grid point 122 (47/48) ======================= q-point: ( 0.20 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 5.093 -7.031 7.012) 11.160 1.755 ( 5.093 7.031 7.012) 11.160 1.893 ( 2.145 -4.209 1.813) 5.060 1.893 ( 2.145 4.209 1.813) 5.060 1.990 ( 3.580 -3.740 -0.840) 5.245 1.990 ( 3.580 3.740 -0.840) 5.245 2.058 ( -1.719 -2.754 -0.401) 3.271 2.058 ( -1.719 2.754 -0.401) 3.271 2.228 ( 2.201 -1.952 -5.050) 5.844 2.228 ( 2.201 1.952 -5.050) 5.844 2.269 ( -0.140 -1.099 -1.473) 1.844 2.269 ( -0.140 1.099 -1.473) 1.844 2.426 ( -5.278 -0.916 3.890) 6.620 2.426 ( -5.278 0.916 3.890) 6.620 2.535 ( -3.839 -2.423 -5.580) 7.194 2.535 ( -3.839 2.423 -5.580) 7.194 2.738 ( -2.538 -1.505 0.064) 2.951 2.738 ( -2.538 1.505 0.064) 2.951 2.855 ( -3.924 -1.332 -2.019) 4.609 2.855 ( -3.924 1.332 -2.019) 4.609 3.096 ( 3.582 -6.424 3.724) 8.244 3.096 ( 3.582 6.424 3.724) 8.244 3.162 ( 2.286 -6.299 -0.511) 6.721 3.162 ( 2.286 6.299 -0.511) 6.721 3.399 ( 1.902 -2.369 2.608) 4.004 3.399 ( 1.902 2.369 2.608) 4.004 3.450 ( 2.609 -4.633 0.522) 5.342 3.450 ( 2.609 4.633 0.522) 5.342 3.594 ( 0.675 -2.104 1.018) 2.433 3.594 ( 0.675 2.104 1.018) 2.433 3.683 ( -0.976 -1.500 -2.931) 3.434 3.683 ( -0.976 1.500 -2.931) 3.434 4.028 ( 0.230 -1.724 4.640) 4.955 4.028 ( 0.230 1.724 4.640) 4.955 4.150 ( -3.727 -2.483 1.828) 4.837 4.150 ( -3.727 2.483 1.828) 4.837 4.360 ( 5.652 -0.898 -0.389) 5.736 4.360 ( 5.652 0.898 -0.389) 5.736 4.691 ( 4.381 -1.304 1.329) 4.760 4.691 ( 4.381 1.304 1.329) 4.760 4.760 ( -2.646 -1.291 -2.588) 3.920 4.760 ( -2.646 1.291 -2.588) 3.920 5.129 ( -6.432 -4.063 -0.098) 7.608 5.129 ( -6.432 4.063 -0.098) 7.608 5.285 ( 0.304 -12.384 2.026) 12.552 5.285 ( 0.304 12.384 2.026) 12.552 5.312 ( -0.527 -8.730 -0.547) 8.763 5.312 ( -0.527 8.730 -0.547) 8.763 5.629 ( 5.260 -1.230 0.220) 5.406 5.629 ( 5.260 1.230 0.220) 5.406 5.699 ( -0.153 -2.731 -1.587) 3.162 5.699 ( -0.153 2.731 -1.587) 3.162 5.791 ( 0.324 -1.420 0.273) 1.482 5.791 ( 0.324 1.420 0.273) 1.482 6.074 ( -2.250 -0.881 3.438) 4.203 6.074 ( -2.250 0.881 3.438) 4.203 6.502 ( 7.130 -2.590 -6.916) 10.265 6.502 ( 7.130 2.590 -6.916) 10.265 7.372 ( -15.834 -5.819 -0.506) 16.877 7.372 ( -15.834 5.819 -0.506) 16.877 8.371 ( 8.225 -0.825 -2.276) 8.574 8.371 ( 8.225 0.825 -2.276) 8.574 8.781 ( -3.598 -3.710 -2.416) 5.705 8.781 ( -3.598 3.710 -2.416) 5.705 8.978 ( 11.297 -0.629 -1.307) 11.390 8.978 ( 11.297 0.629 -1.307) 11.390 9.788 ( -8.915 -1.532 -0.905) 9.090 9.788 ( -8.915 1.532 -0.905) 9.090 11.577 ( 1.738 -0.405 3.282) 3.736 11.577 ( 1.738 0.405 3.282) 3.736 11.730 ( -3.875 -2.648 -0.630) 4.736 11.730 ( -3.875 2.648 -0.630) 4.736 11.856 ( 0.867 -3.669 0.678) 3.830 11.856 ( 0.867 3.669 0.678) 3.830 11.983 ( 0.687 -2.189 -0.302) 2.314 11.983 ( 0.687 2.189 -0.302) 2.314 12.563 ( 5.414 -1.868 1.492) 5.918 12.563 ( 5.414 1.868 1.492) 5.918 13.073 ( -5.519 -1.864 4.368) 7.281 13.073 ( -5.519 1.864 4.368) 7.281 18.140 ( 0.837 -7.322 -6.051) 9.536 18.140 ( 0.837 7.322 -6.051) 9.536 18.203 ( -0.791 -8.205 -7.691) 11.274 18.203 ( -0.791 8.205 -7.691) 11.274 19.343 ( -0.715 -1.238 4.446) 4.670 19.343 ( -0.715 1.238 4.446) 4.670 19.437 ( -3.504 -0.538 -4.250) 5.535 19.437 ( -3.504 0.538 -4.250) 5.535 20.072 ( 3.250 -0.407 1.009) 3.427 20.072 ( 3.250 0.407 1.009) 3.427 20.198 ( 3.257 -0.317 -0.586) 3.324 20.198 ( 3.257 0.317 -0.586) 3.324 20.560 ( 4.578 -0.648 0.669) 4.672 20.560 ( 4.578 0.648 0.669) 4.672 20.677 ( -0.225 -0.771 -0.859) 1.176 20.677 ( -0.225 0.771 -0.859) 1.176 21.033 ( 1.417 -3.332 2.414) 4.352 21.033 ( 1.417 3.332 2.414) 4.352 21.243 ( -4.569 -4.125 2.152) 6.521 21.243 ( -4.569 4.125 2.152) 6.521 22.427 ( 0.104 -1.977 4.479) 4.898 22.427 ( 0.104 1.977 4.479) 4.898 22.532 ( -3.216 -3.417 0.546) 4.724 22.532 ( -3.216 3.417 0.546) 4.724 23.334 ( 4.774 -3.716 -1.776) 6.305 23.334 ( 4.774 3.716 -1.776) 6.305 23.710 ( -4.701 -5.099 -3.974) 7.993 23.710 ( -4.701 5.099 -3.974) 7.993 ======================= Grid point 124 (48/48) ======================= q-point: ( 0.40 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 5.643 -4.810 5.273) 9.098 1.871 ( 5.643 4.810 5.273) 9.098 1.939 ( 0.266 -4.737 -0.096) 4.745 1.939 ( 0.266 4.737 -0.096) 4.745 1.989 ( 1.879 -3.527 2.958) 4.972 1.989 ( 1.879 3.527 2.958) 4.972 2.089 ( -1.327 -2.357 1.273) 2.989 2.089 ( -1.327 2.357 1.273) 2.989 2.219 ( -0.809 -2.548 2.220) 3.475 2.219 ( -0.809 2.548 2.220) 3.475 2.263 ( -0.874 -2.598 -0.809) 2.858 2.263 ( -0.874 2.598 -0.809) 2.858 2.373 ( 1.247 -0.377 -3.971) 4.179 2.373 ( 1.247 0.377 -3.971) 4.179 2.446 ( -5.003 -1.588 -7.538) 9.186 2.446 ( -5.003 1.588 -7.538) 9.186 2.714 ( 1.002 -1.208 -0.699) 1.718 2.714 ( 1.002 1.208 -0.699) 1.718 2.773 ( -4.284 -1.332 -1.087) 4.616 2.773 ( -4.284 1.332 -1.087) 4.616 3.160 ( 2.789 -5.129 2.060) 6.191 3.160 ( 2.789 5.129 2.060) 6.191 3.190 ( -0.008 -4.838 0.429) 4.857 3.190 ( -0.008 4.838 0.429) 4.857 3.450 ( 3.023 -3.116 2.363) 4.943 3.450 ( 3.023 3.116 2.363) 4.943 3.488 ( 0.027 -4.418 0.569) 4.454 3.488 ( 0.027 4.418 0.569) 4.454 3.615 ( 2.067 -3.320 0.226) 3.917 3.615 ( 2.067 3.320 0.226) 3.917 3.659 ( -1.795 -2.787 -3.287) 4.669 3.659 ( -1.795 2.787 -3.287) 4.669 4.032 ( 0.669 -2.910 4.588) 5.474 4.032 ( 0.669 2.910 4.588) 5.474 4.072 ( -3.581 -2.546 3.113) 5.385 4.072 ( -3.581 2.546 3.113) 5.385 4.505 ( 8.658 -0.697 -0.815) 8.724 4.505 ( 8.658 0.697 -0.815) 8.724 4.658 ( -6.716 -1.427 -1.181) 6.967 4.658 ( -6.716 1.427 -1.181) 6.967 4.824 ( 7.889 -1.874 0.452) 8.121 4.824 ( 7.889 1.874 0.452) 8.121 4.985 ( -8.367 -3.179 0.317) 8.956 4.985 ( -8.367 3.179 0.317) 8.956 5.285 ( 0.117 -15.828 0.967) 15.858 5.285 ( 0.117 15.828 0.967) 15.858 5.296 ( -0.938 -14.307 -0.152) 14.338 5.296 ( -0.938 14.306 -0.152) 14.338 5.682 ( 1.034 -2.324 0.894) 2.696 5.682 ( 1.034 2.324 0.894) 2.696 5.703 ( -0.735 -2.406 -0.265) 2.529 5.703 ( -0.735 2.406 -0.265) 2.530 5.863 ( 7.216 -0.865 -0.171) 7.270 5.863 ( 7.216 0.865 -0.171) 7.270 5.997 ( -5.821 -0.922 1.323) 6.040 5.997 ( -5.821 0.922 1.323) 6.040 6.712 ( 14.466 -3.764 -4.788) 15.695 6.712 ( 14.466 3.764 -4.788) 15.695 7.033 ( -18.212 -4.532 -2.476) 18.930 7.033 ( -18.212 4.532 -2.476) 18.930 8.534 ( 8.368 -1.188 -2.037) 8.694 8.534 ( 8.368 1.188 -2.037) 8.694 8.681 ( -6.676 -2.276 -2.156) 7.376 8.681 ( -6.676 2.276 -2.156) 7.376 9.252 ( 16.076 -0.687 -1.113) 16.129 9.252 ( 16.076 0.687 -1.113) 16.129 9.555 ( -14.760 -1.263 -0.984) 14.847 9.555 ( -14.760 1.263 -0.984) 14.847 11.620 ( 2.543 -0.520 1.565) 3.031 11.620 ( 2.543 0.520 1.565) 3.031 11.669 ( -2.649 -1.415 -0.355) 3.024 11.669 ( -2.649 1.415 -0.355) 3.024 11.886 ( 2.469 -1.253 1.113) 2.984 11.886 ( 2.469 1.253 1.113) 2.984 11.949 ( -3.502 -0.798 1.184) 3.782 11.949 ( -3.502 0.798 1.184) 3.782 12.723 ( 10.440 -2.119 2.338) 10.906 12.723 ( 10.440 2.119 2.338) 10.906 12.924 ( -9.732 -1.985 3.502) 10.532 12.924 ( -9.732 1.985 3.502) 10.532 18.160 ( 1.213 -7.665 -6.537) 10.147 18.160 ( 1.213 7.665 -6.537) 10.147 18.184 ( -1.166 -8.008 -7.156) 10.802 18.184 ( -1.166 8.008 -7.156) 10.802 19.337 ( 0.468 -1.208 1.330) 1.857 19.337 ( 0.468 1.208 1.330) 1.857 19.370 ( -2.927 -1.008 -1.629) 3.498 19.370 ( -2.927 1.008 -1.629) 3.498 20.164 ( 5.416 -0.795 1.429) 5.658 20.164 ( 5.416 0.795 1.429) 5.658 20.233 ( -0.820 -0.656 0.606) 1.212 20.233 ( -0.820 0.656 0.606) 1.212 20.634 ( 2.750 -1.058 0.007) 2.947 20.634 ( 2.750 1.058 0.007) 2.947 20.668 ( -0.920 -0.559 -0.831) 1.360 20.668 ( -0.920 0.559 -0.831) 1.360 21.075 ( 2.888 -4.726 2.175) 5.950 21.075 ( 2.888 4.726 2.175) 5.950 21.147 ( -4.724 -4.824 1.650) 6.950 21.147 ( -4.724 4.824 1.650) 6.950 22.436 ( 0.966 -3.141 3.499) 4.800 22.436 ( 0.966 3.141 3.499) 4.800 22.470 ( -2.692 -3.758 1.850) 4.979 22.470 ( -2.692 3.758 1.850) 4.979 23.451 ( 7.078 -4.502 -2.448) 8.738 23.451 ( 7.078 4.502 -2.448) 8.738 23.592 ( -7.229 -5.017 -3.369) 9.422 23.592 ( -7.229 5.017 -3.369) 9.422 =================== 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 3/22680 10.0 1467.538 1091.902 1341.388 0.000 0.000 -0.000 3/22680 20.0 182.312 158.111 171.397 0.000 0.000 -0.000 3/22680 30.0 58.055 51.620 55.041 0.000 0.000 -0.000 3/22680 40.0 28.457 25.722 27.256 0.000 0.000 0.000 3/22680 50.0 17.497 16.011 16.885 0.000 0.000 0.000 3/22680 60.0 12.291 11.352 11.917 0.000 0.000 0.000 3/22680 70.0 9.389 8.731 9.127 0.000 0.000 0.000 3/22680 80.0 7.582 7.087 7.380 0.000 0.000 0.000 3/22680 90.0 6.364 5.971 6.196 0.000 0.000 0.000 3/22680 100.0 5.493 5.167 5.345 0.000 0.000 0.000 3/22680 110.0 4.839 4.562 4.706 0.000 0.000 0.000 3/22680 120.0 4.330 4.089 4.209 0.000 0.000 0.000 3/22680 130.0 3.922 3.710 3.810 0.000 0.000 0.000 3/22680 140.0 3.588 3.398 3.483 0.000 0.000 0.000 3/22680 150.0 3.308 3.137 3.210 0.000 0.000 0.000 3/22680 160.0 3.069 2.915 2.978 0.000 0.000 0.000 3/22680 170.0 2.864 2.724 2.778 0.000 0.000 0.000 3/22680 180.0 2.685 2.557 2.604 0.000 0.000 0.000 3/22680 190.0 2.527 2.410 2.451 0.000 0.000 0.000 3/22680 200.0 2.387 2.280 2.316 0.000 0.000 0.000 3/22680 210.0 2.262 2.164 2.195 0.000 0.000 0.000 3/22680 220.0 2.149 2.059 2.087 0.000 0.000 0.000 3/22680 230.0 2.048 1.965 1.988 0.000 0.000 0.000 3/22680 240.0 1.955 1.879 1.899 0.000 0.000 0.000 3/22680 250.0 1.871 1.800 1.818 0.000 0.000 0.000 3/22680 260.0 1.793 1.728 1.744 0.000 0.000 0.000 3/22680 270.0 1.722 1.662 1.675 0.000 0.000 0.000 3/22680 280.0 1.656 1.601 1.612 0.000 0.000 0.000 3/22680 290.0 1.595 1.544 1.553 0.000 0.000 0.000 3/22680 300.0 1.539 1.491 1.499 0.000 0.000 0.000 3/22680 310.0 1.486 1.442 1.448 0.000 0.000 0.000 3/22680 320.0 1.437 1.396 1.401 0.000 0.000 0.000 3/22680 330.0 1.391 1.353 1.357 0.000 0.000 0.000 3/22680 340.0 1.348 1.312 1.316 0.000 0.000 0.000 3/22680 350.0 1.308 1.274 1.277 0.000 0.000 0.000 3/22680 360.0 1.270 1.238 1.240 0.000 0.000 0.000 3/22680 370.0 1.234 1.204 1.205 0.000 0.000 0.000 3/22680 380.0 1.200 1.172 1.173 0.000 0.000 0.000 3/22680 390.0 1.168 1.142 1.142 0.000 0.000 0.000 3/22680 400.0 1.138 1.113 1.112 0.000 0.000 0.000 3/22680 410.0 1.109 1.086 1.085 0.000 0.000 0.000 3/22680 420.0 1.081 1.060 1.058 0.000 0.000 0.000 3/22680 430.0 1.055 1.035 1.033 0.000 0.000 0.000 3/22680 440.0 1.030 1.011 1.009 0.000 0.000 0.000 3/22680 450.0 1.007 0.989 0.986 0.000 0.000 0.000 3/22680 460.0 0.984 0.967 0.964 0.000 0.000 0.000 3/22680 470.0 0.963 0.947 0.943 0.000 0.000 0.000 3/22680 480.0 0.942 0.927 0.923 0.000 0.000 0.000 3/22680 490.0 0.922 0.908 0.904 0.000 0.000 0.000 3/22680 500.0 0.903 0.890 0.886 0.000 0.000 0.000 3/22680 510.0 0.885 0.872 0.868 0.000 0.000 0.000 3/22680 520.0 0.868 0.855 0.851 0.000 0.000 0.000 3/22680 530.0 0.851 0.839 0.835 0.000 0.000 0.000 3/22680 540.0 0.835 0.824 0.819 0.000 0.000 0.000 3/22680 550.0 0.819 0.809 0.804 0.000 0.000 0.000 3/22680 560.0 0.804 0.794 0.789 0.000 0.000 0.000 3/22680 570.0 0.790 0.780 0.775 0.000 0.000 0.000 3/22680 580.0 0.776 0.767 0.762 0.000 0.000 0.000 3/22680 590.0 0.762 0.754 0.749 0.000 0.000 0.000 3/22680 600.0 0.749 0.741 0.736 0.000 0.000 0.000 3/22680 610.0 0.737 0.729 0.724 0.000 0.000 0.000 3/22680 620.0 0.725 0.717 0.712 0.000 0.000 0.000 3/22680 630.0 0.713 0.706 0.701 0.000 0.000 0.000 3/22680 640.0 0.702 0.695 0.690 0.000 0.000 0.000 3/22680 650.0 0.691 0.684 0.679 0.000 0.000 0.000 3/22680 660.0 0.680 0.674 0.669 0.000 0.000 0.000 3/22680 670.0 0.670 0.664 0.659 0.000 0.000 0.000 3/22680 680.0 0.660 0.654 0.649 0.000 0.000 0.000 3/22680 690.0 0.650 0.645 0.639 0.000 0.000 0.000 3/22680 700.0 0.641 0.635 0.630 0.000 0.000 0.000 3/22680 710.0 0.631 0.627 0.621 0.000 0.000 0.000 3/22680 720.0 0.623 0.618 0.613 0.000 0.000 0.000 3/22680 730.0 0.614 0.609 0.604 0.000 0.000 0.000 3/22680 740.0 0.606 0.601 0.596 0.000 0.000 0.000 3/22680 750.0 0.597 0.593 0.588 0.000 0.000 0.000 3/22680 760.0 0.589 0.585 0.580 0.000 0.000 0.000 3/22680 770.0 0.582 0.578 0.573 0.000 0.000 0.000 3/22680 780.0 0.574 0.570 0.565 0.000 0.000 0.000 3/22680 790.0 0.567 0.563 0.558 0.000 0.000 0.000 3/22680 800.0 0.560 0.556 0.551 0.000 0.000 0.000 3/22680 810.0 0.553 0.549 0.544 0.000 0.000 0.000 3/22680 820.0 0.546 0.543 0.537 0.000 0.000 0.000 3/22680 830.0 0.539 0.536 0.531 0.000 0.000 0.000 3/22680 840.0 0.533 0.530 0.525 0.000 0.000 0.000 3/22680 850.0 0.526 0.523 0.518 0.000 0.000 0.000 3/22680 860.0 0.520 0.517 0.512 0.000 0.000 0.000 3/22680 870.0 0.514 0.511 0.506 0.000 0.000 0.000 3/22680 880.0 0.508 0.506 0.501 0.000 0.000 0.000 3/22680 890.0 0.502 0.500 0.495 0.000 0.000 0.000 3/22680 900.0 0.497 0.494 0.489 0.000 0.000 0.000 3/22680 910.0 0.491 0.489 0.484 0.000 0.000 0.000 3/22680 920.0 0.486 0.484 0.479 0.000 0.000 0.000 3/22680 930.0 0.481 0.479 0.474 0.000 0.000 0.000 3/22680 940.0 0.475 0.473 0.469 0.000 0.000 0.000 3/22680 950.0 0.470 0.468 0.464 0.000 0.000 0.000 3/22680 960.0 0.465 0.464 0.459 0.000 0.000 0.000 3/22680 970.0 0.461 0.459 0.454 0.000 0.000 0.000 3/22680 980.0 0.456 0.454 0.449 0.000 0.000 0.000 3/22680 990.0 0.451 0.450 0.445 0.000 0.000 0.000 3/22680 1000.0 0.447 0.445 0.440 0.000 0.000 0.000 3/22680 Thermal conductivity related properties were written into "kappa-m567.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:17:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|