----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:39:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 4 1] 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 12.370927090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.900373220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946290850000000 Atomic positions (fractional): *1 Dy 0.79590263770944 0.75000000000000 0.35804334996951 162.500 *2 Dy 0.95705143806193 0.75000000000000 0.65015898947314 162.500 *3 Dy 0.43741756714468 0.75000000000000 0.36724491702330 162.500 4 Dy 0.29590263770943 0.75000000000000 0.14195665003049 162.500 5 Dy 0.45705143806193 0.75000000000000 0.84984101052686 162.500 6 Dy 0.06258243285532 0.25000000000000 0.86724491702330 162.500 7 Dy 0.56258243285532 0.25000000000000 0.63275508297670 162.500 8 Dy 0.20409736229056 0.25000000000000 0.64195665003049 162.500 9 Dy 0.70409736229056 0.25000000000000 0.85804334996951 162.500 10 Dy 0.04294856193807 0.25000000000000 0.34984101052686 162.500 11 Dy 0.54294856193807 0.25000000000000 0.15015898947314 162.500 12 Dy 0.93741756714468 0.75000000000000 0.13275508297670 162.500 *13 Se 0.40151895044849 0.75000000000000 0.60349353286170 78.960 *14 Se 0.36977085363978 0.25000000000000 0.00470496580179 78.960 15 Se 0.13022914636023 0.75000000000000 0.50470496580179 78.960 16 Se 0.86977085363978 0.25000000000000 0.49529503419821 78.960 *17 Se 0.27615213076357 0.25000000000000 0.31340788256527 78.960 18 Se 0.63022914636022 0.75000000000000 0.99529503419821 78.960 19 Se 0.90151895044849 0.75000000000000 0.89650646713830 78.960 20 Se 0.09848104955151 0.25000000000000 0.10349353286170 78.960 21 Se 0.72384786923643 0.75000000000000 0.68659211743473 78.960 22 Se 0.22384786923643 0.75000000000000 0.81340788256527 78.960 23 Se 0.59848104955151 0.25000000000000 0.39650646713830 78.960 24 Se 0.77615213076357 0.25000000000000 0.18659211743473 78.960 *25 N 0.46390680235650 0.75000000000000 0.20276828181659 14.007 26 N 0.96390680235650 0.75000000000000 0.29723171818341 14.007 27 N 0.03609319764350 0.25000000000000 0.70276828181659 14.007 28 N 0.53609319764350 0.25000000000000 0.79723171818341 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.370927090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.900373220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946290850000000 Atomic positions (fractional): *1 Dy 0.79590263770944 0.75000000000000 0.35804334996951 162.500 > 1 *2 Dy 0.95705143806193 0.75000000000000 0.65015898947314 162.500 > 2 *3 Dy 0.43741756714468 0.75000000000000 0.36724491702330 162.500 > 3 4 Dy 0.29590263770943 0.75000000000000 0.14195665003049 162.500 > 4 5 Dy 0.45705143806193 0.75000000000000 0.84984101052686 162.500 > 5 6 Dy 0.06258243285532 0.25000000000000 0.86724491702330 162.500 > 6 7 Dy 0.56258243285532 0.25000000000000 0.63275508297670 162.500 > 7 8 Dy 0.20409736229056 0.25000000000000 0.64195665003049 162.500 > 8 9 Dy 0.70409736229056 0.25000000000000 0.85804334996951 162.500 > 9 10 Dy 0.04294856193807 0.25000000000000 0.34984101052686 162.500 > 10 11 Dy 0.54294856193807 0.25000000000000 0.15015898947314 162.500 > 11 12 Dy 0.93741756714468 0.75000000000000 0.13275508297670 162.500 > 12 *13 Se 0.40151895044849 0.75000000000000 0.60349353286170 78.960 > 13 *14 Se 0.36977085363978 0.25000000000000 0.00470496580179 78.960 > 14 15 Se 0.13022914636023 0.75000000000000 0.50470496580179 78.960 > 15 16 Se 0.86977085363978 0.25000000000000 0.49529503419821 78.960 > 16 *17 Se 0.27615213076357 0.25000000000000 0.31340788256527 78.960 > 17 18 Se 0.63022914636022 0.75000000000000 0.99529503419821 78.960 > 18 19 Se 0.90151895044849 0.75000000000000 0.89650646713830 78.960 > 19 20 Se 0.09848104955151 0.25000000000000 0.10349353286170 78.960 > 20 21 Se 0.72384786923643 0.75000000000000 0.68659211743473 78.960 > 21 22 Se 0.22384786923643 0.75000000000000 0.81340788256527 78.960 > 22 23 Se 0.59848104955151 0.25000000000000 0.39650646713830 78.960 > 23 24 Se 0.77615213076357 0.25000000000000 0.18659211743473 78.960 > 24 *25 N 0.46390680235650 0.75000000000000 0.20276828181659 14.007 > 25 26 N 0.96390680235650 0.75000000000000 0.29723171818341 14.007 > 26 27 N 0.03609319764350 0.25000000000000 0.70276828181659 14.007 > 27 28 N 0.53609319764350 0.25000000000000 0.79723171818341 14.007 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.370927090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.601492880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946290850000000 Atomic positions (fractional): *1 Dy 0.79590263770944 0.18750000000000 0.35804334996951 162.500 > 1 2 Dy 0.79590263770944 0.43750000000000 0.35804334996951 162.500 > 1 3 Dy 0.79590263770944 0.68750000000000 0.35804334996951 162.500 > 1 4 Dy 0.79590263770944 0.93750000000000 0.35804334996951 162.500 > 1 *5 Dy 0.95705143806193 0.18750000000000 0.65015898947314 162.500 > 2 6 Dy 0.95705143806193 0.43750000000000 0.65015898947314 162.500 > 2 7 Dy 0.95705143806193 0.68750000000000 0.65015898947314 162.500 > 2 8 Dy 0.95705143806193 0.93750000000000 0.65015898947314 162.500 > 2 *9 Dy 0.43741756714468 0.18750000000000 0.36724491702330 162.500 > 3 10 Dy 0.43741756714468 0.43750000000000 0.36724491702330 162.500 > 3 11 Dy 0.43741756714468 0.68750000000000 0.36724491702330 162.500 > 3 12 Dy 0.43741756714468 0.93750000000000 0.36724491702330 162.500 > 3 13 Dy 0.29590263770943 0.18750000000000 0.14195665003049 162.500 > 4 14 Dy 0.29590263770943 0.43750000000000 0.14195665003049 162.500 > 4 15 Dy 0.29590263770943 0.68750000000000 0.14195665003049 162.500 > 4 16 Dy 0.29590263770943 0.93750000000000 0.14195665003049 162.500 > 4 17 Dy 0.45705143806193 0.18750000000000 0.84984101052686 162.500 > 5 18 Dy 0.45705143806193 0.43750000000000 0.84984101052686 162.500 > 5 19 Dy 0.45705143806193 0.68750000000000 0.84984101052686 162.500 > 5 20 Dy 0.45705143806193 0.93750000000000 0.84984101052686 162.500 > 5 21 Dy 0.06258243285532 0.06250000000000 0.86724491702330 162.500 > 6 22 Dy 0.06258243285532 0.31250000000000 0.86724491702330 162.500 > 6 23 Dy 0.06258243285532 0.56250000000000 0.86724491702330 162.500 > 6 24 Dy 0.06258243285532 0.81250000000000 0.86724491702330 162.500 > 6 25 Dy 0.56258243285532 0.06250000000000 0.63275508297670 162.500 > 7 26 Dy 0.56258243285532 0.31250000000000 0.63275508297670 162.500 > 7 27 Dy 0.56258243285532 0.56250000000000 0.63275508297670 162.500 > 7 28 Dy 0.56258243285532 0.81250000000000 0.63275508297670 162.500 > 7 29 Dy 0.20409736229056 0.06250000000000 0.64195665003049 162.500 > 8 30 Dy 0.20409736229056 0.31250000000000 0.64195665003049 162.500 > 8 31 Dy 0.20409736229056 0.56250000000000 0.64195665003049 162.500 > 8 32 Dy 0.20409736229056 0.81250000000000 0.64195665003049 162.500 > 8 33 Dy 0.70409736229056 0.06250000000000 0.85804334996951 162.500 > 9 34 Dy 0.70409736229056 0.31250000000000 0.85804334996951 162.500 > 9 35 Dy 0.70409736229056 0.56250000000000 0.85804334996951 162.500 > 9 36 Dy 0.70409736229056 0.81250000000000 0.85804334996951 162.500 > 9 37 Dy 0.04294856193807 0.06250000000000 0.34984101052686 162.500 > 10 38 Dy 0.04294856193807 0.31250000000000 0.34984101052686 162.500 > 10 39 Dy 0.04294856193807 0.56250000000000 0.34984101052686 162.500 > 10 40 Dy 0.04294856193807 0.81250000000000 0.34984101052686 162.500 > 10 41 Dy 0.54294856193807 0.06250000000000 0.15015898947314 162.500 > 11 42 Dy 0.54294856193807 0.31250000000000 0.15015898947314 162.500 > 11 43 Dy 0.54294856193807 0.56250000000000 0.15015898947314 162.500 > 11 44 Dy 0.54294856193807 0.81250000000000 0.15015898947314 162.500 > 11 45 Dy 0.93741756714468 0.18750000000000 0.13275508297670 162.500 > 12 46 Dy 0.93741756714468 0.43750000000000 0.13275508297670 162.500 > 12 47 Dy 0.93741756714468 0.68750000000000 0.13275508297670 162.500 > 12 48 Dy 0.93741756714468 0.93750000000000 0.13275508297670 162.500 > 12 *49 Se 0.40151895044849 0.18750000000000 0.60349353286170 78.960 > 13 50 Se 0.40151895044849 0.43750000000000 0.60349353286170 78.960 > 13 51 Se 0.40151895044849 0.68750000000000 0.60349353286170 78.960 > 13 52 Se 0.40151895044849 0.93750000000000 0.60349353286170 78.960 > 13 *53 Se 0.36977085363978 0.06250000000000 0.00470496580179 78.960 > 14 54 Se 0.36977085363978 0.31250000000000 0.00470496580179 78.960 > 14 55 Se 0.36977085363978 0.56250000000000 0.00470496580179 78.960 > 14 56 Se 0.36977085363978 0.81250000000000 0.00470496580179 78.960 > 14 57 Se 0.13022914636023 0.18750000000000 0.50470496580179 78.960 > 15 58 Se 0.13022914636023 0.43750000000000 0.50470496580179 78.960 > 15 59 Se 0.13022914636023 0.68750000000000 0.50470496580179 78.960 > 15 60 Se 0.13022914636023 0.93750000000000 0.50470496580179 78.960 > 15 61 Se 0.86977085363978 0.06250000000000 0.49529503419821 78.960 > 16 62 Se 0.86977085363978 0.31250000000000 0.49529503419821 78.960 > 16 63 Se 0.86977085363978 0.56250000000000 0.49529503419821 78.960 > 16 64 Se 0.86977085363978 0.81250000000000 0.49529503419821 78.960 > 16 *65 Se 0.27615213076357 0.06250000000000 0.31340788256527 78.960 > 17 66 Se 0.27615213076357 0.31250000000000 0.31340788256527 78.960 > 17 67 Se 0.27615213076357 0.56250000000000 0.31340788256527 78.960 > 17 68 Se 0.27615213076357 0.81250000000000 0.31340788256527 78.960 > 17 69 Se 0.63022914636022 0.18750000000000 0.99529503419821 78.960 > 18 70 Se 0.63022914636022 0.43750000000000 0.99529503419821 78.960 > 18 71 Se 0.63022914636022 0.68750000000000 0.99529503419821 78.960 > 18 72 Se 0.63022914636022 0.93750000000000 0.99529503419821 78.960 > 18 73 Se 0.90151895044849 0.18750000000000 0.89650646713830 78.960 > 19 74 Se 0.90151895044849 0.43750000000000 0.89650646713830 78.960 > 19 75 Se 0.90151895044849 0.68750000000000 0.89650646713830 78.960 > 19 76 Se 0.90151895044849 0.93750000000000 0.89650646713830 78.960 > 19 77 Se 0.09848104955151 0.06250000000000 0.10349353286170 78.960 > 20 78 Se 0.09848104955151 0.31250000000000 0.10349353286170 78.960 > 20 79 Se 0.09848104955151 0.56250000000000 0.10349353286170 78.960 > 20 80 Se 0.09848104955151 0.81250000000000 0.10349353286170 78.960 > 20 81 Se 0.72384786923643 0.18750000000000 0.68659211743473 78.960 > 21 82 Se 0.72384786923643 0.43750000000000 0.68659211743473 78.960 > 21 83 Se 0.72384786923643 0.68750000000000 0.68659211743473 78.960 > 21 84 Se 0.72384786923643 0.93750000000000 0.68659211743473 78.960 > 21 85 Se 0.22384786923643 0.18750000000000 0.81340788256527 78.960 > 22 86 Se 0.22384786923643 0.43750000000000 0.81340788256527 78.960 > 22 87 Se 0.22384786923643 0.68750000000000 0.81340788256527 78.960 > 22 88 Se 0.22384786923643 0.93750000000000 0.81340788256527 78.960 > 22 89 Se 0.59848104955151 0.06250000000000 0.39650646713830 78.960 > 23 90 Se 0.59848104955151 0.31250000000000 0.39650646713830 78.960 > 23 91 Se 0.59848104955151 0.56250000000000 0.39650646713830 78.960 > 23 92 Se 0.59848104955151 0.81250000000000 0.39650646713830 78.960 > 23 93 Se 0.77615213076357 0.06250000000000 0.18659211743473 78.960 > 24 94 Se 0.77615213076357 0.31250000000000 0.18659211743473 78.960 > 24 95 Se 0.77615213076357 0.56250000000000 0.18659211743473 78.960 > 24 96 Se 0.77615213076357 0.81250000000000 0.18659211743473 78.960 > 24 *97 N 0.46390680235650 0.18750000000000 0.20276828181659 14.007 > 25 98 N 0.46390680235650 0.43750000000000 0.20276828181659 14.007 > 25 99 N 0.46390680235650 0.68750000000000 0.20276828181659 14.007 > 25 100 N 0.46390680235650 0.93750000000000 0.20276828181659 14.007 > 25 101 N 0.96390680235650 0.18750000000000 0.29723171818341 14.007 > 26 102 N 0.96390680235650 0.43750000000000 0.29723171818341 14.007 > 26 103 N 0.96390680235650 0.68750000000000 0.29723171818341 14.007 > 26 104 N 0.96390680235650 0.93750000000000 0.29723171818341 14.007 > 26 105 N 0.03609319764350 0.06250000000000 0.70276828181659 14.007 > 27 106 N 0.03609319764350 0.31250000000000 0.70276828181659 14.007 > 27 107 N 0.03609319764350 0.56250000000000 0.70276828181659 14.007 > 27 108 N 0.03609319764350 0.81250000000000 0.70276828181659 14.007 > 27 109 N 0.53609319764350 0.06250000000000 0.79723171818341 14.007 > 28 110 N 0.53609319764350 0.31250000000000 0.79723171818341 14.007 > 28 111 N 0.53609319764350 0.56250000000000 0.79723171818341 14.007 > 28 112 N 0.53609319764350 0.81250000000000 0.79723171818341 14.007 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6833046 0.0000000 0.0000000 0.0000000 9.7941908 0.0000000 0.0000000 0.0000000 8.3711070 -------------------------- Born effective charges -------------------------- 1 Dy 4.1365623 0.0000000 -0.2757788 0.0000000 4.5250303 0.0000000 -0.1828823 0.0000000 3.3711262 2 Dy 3.7561406 0.0000000 -0.1867815 0.0000000 4.2915095 0.0000000 0.1468243 0.0000000 3.6425340 3 Dy 3.5416796 0.0000000 0.6596513 0.0000000 4.4668114 0.0000000 0.4456972 0.0000000 4.1612277 4 Dy 4.1365623 0.0000000 0.2757788 0.0000000 4.5250303 0.0000000 0.1828823 0.0000000 3.3711262 5 Dy 3.7561406 0.0000000 0.1867815 0.0000000 4.2915095 0.0000000 -0.1468243 0.0000000 3.6425340 6 Dy 3.5416796 0.0000000 -0.6596513 0.0000000 4.4668114 0.0000000 -0.4456972 0.0000000 4.1612277 7 Dy 3.5416796 0.0000000 0.6596513 0.0000000 4.4668114 0.0000000 0.4456972 0.0000000 4.1612277 8 Dy 4.1365623 0.0000000 -0.2757788 0.0000000 4.5250303 0.0000000 -0.1828823 0.0000000 3.3711262 9 Dy 4.1365623 0.0000000 0.2757788 0.0000000 4.5250303 0.0000000 0.1828823 0.0000000 3.3711262 10 Dy 3.7561406 0.0000000 -0.1867815 0.0000000 4.2915095 0.0000000 0.1468243 0.0000000 3.6425340 11 Dy 3.7561406 0.0000000 0.1867815 0.0000000 4.2915095 0.0000000 -0.1468243 0.0000000 3.6425340 12 Dy 3.5416796 0.0000000 -0.6596513 0.0000000 4.4668114 0.0000000 -0.4456972 0.0000000 4.1612277 13 Se -3.0691047 0.0000000 -0.0110767 0.0000000 -2.8559225 0.0000000 -0.1096352 0.0000000 -2.3226471 14 Se -2.0308564 0.0000000 0.1876166 0.0000000 -2.9023976 0.0000000 0.4939234 0.0000000 -2.6841923 15 Se -2.0308564 0.0000000 -0.1876166 0.0000000 -2.9023976 0.0000000 -0.4939234 0.0000000 -2.6841923 16 Se -2.0308564 0.0000000 -0.1876166 0.0000000 -2.9023976 0.0000000 -0.4939234 0.0000000 -2.6841923 17 Se -2.7995070 0.0000000 -0.1939935 0.0000000 -3.6787547 0.0000000 -0.0575835 0.0000000 -2.0730874 18 Se -2.0308564 0.0000000 0.1876166 0.0000000 -2.9023976 0.0000000 0.4939234 0.0000000 -2.6841923 19 Se -3.0691047 0.0000000 0.0110767 0.0000000 -2.8559225 0.0000000 0.1096352 0.0000000 -2.3226471 20 Se -3.0691047 0.0000000 0.0110767 0.0000000 -2.8559225 0.0000000 0.1096352 0.0000000 -2.3226471 21 Se -2.7995070 0.0000000 -0.1939935 0.0000000 -3.6787547 0.0000000 -0.0575835 0.0000000 -2.0730874 22 Se -2.7995070 0.0000000 0.1939935 0.0000000 -3.6787547 0.0000000 0.0575835 0.0000000 -2.0730874 23 Se -3.0691047 0.0000000 -0.0110767 0.0000000 -2.8559225 0.0000000 -0.1096352 0.0000000 -2.3226471 24 Se -2.7995070 0.0000000 0.1939935 0.0000000 -3.6787547 0.0000000 0.0575835 0.0000000 -2.0730874 25 N -3.5349144 0.0000000 -0.2292036 0.0000000 -3.8462765 0.0000000 0.0812093 0.0000000 -4.0949611 26 N -3.5349144 0.0000000 0.2292036 0.0000000 -3.8462765 0.0000000 -0.0812093 0.0000000 -4.0949611 27 N -3.5349144 0.0000000 0.2292036 0.0000000 -3.8462765 0.0000000 -0.0812093 0.0000000 -4.0949611 28 N -3.5349144 0.0000000 -0.2292036 0.0000000 -3.8462765 0.0000000 0.0812093 0.0000000 -4.0949611 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.108 Solver_block: 200 / 480 - Time: 3.107 Solver_block: 300 / 480 - Time: 3.094 Solver_block: 400 / 480 - Time: 3.097 Solver_block: 480 / 480 - Time: 2.508 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.965 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:40:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:40:25]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.370927090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.900373220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946290850000000 Atomic positions (fractional): 1 Dy 0.79590263770944 0.75000000000000 0.35804334996951 162.500 2 Dy 0.95705143806193 0.75000000000000 0.65015898947314 162.500 3 Dy 0.43741756714468 0.75000000000000 0.36724491702330 162.500 4 Dy 0.29590263770943 0.75000000000000 0.14195665003049 162.500 5 Dy 0.45705143806193 0.75000000000000 0.84984101052686 162.500 6 Dy 0.06258243285532 0.25000000000000 0.86724491702330 162.500 7 Dy 0.56258243285532 0.25000000000000 0.63275508297670 162.500 8 Dy 0.20409736229056 0.25000000000000 0.64195665003049 162.500 9 Dy 0.70409736229056 0.25000000000000 0.85804334996951 162.500 10 Dy 0.04294856193807 0.25000000000000 0.34984101052686 162.500 11 Dy 0.54294856193807 0.25000000000000 0.15015898947314 162.500 12 Dy 0.93741756714468 0.75000000000000 0.13275508297670 162.500 13 Se 0.40151895044849 0.75000000000000 0.60349353286170 78.960 14 Se 0.36977085363978 0.25000000000000 0.00470496580179 78.960 15 Se 0.13022914636023 0.75000000000000 0.50470496580179 78.960 16 Se 0.86977085363978 0.25000000000000 0.49529503419821 78.960 17 Se 0.27615213076357 0.25000000000000 0.31340788256527 78.960 18 Se 0.63022914636022 0.75000000000000 0.99529503419821 78.960 19 Se 0.90151895044849 0.75000000000000 0.89650646713830 78.960 20 Se 0.09848104955151 0.25000000000000 0.10349353286170 78.960 21 Se 0.72384786923643 0.75000000000000 0.68659211743473 78.960 22 Se 0.22384786923643 0.75000000000000 0.81340788256527 78.960 23 Se 0.59848104955151 0.25000000000000 0.39650646713830 78.960 24 Se 0.77615213076357 0.25000000000000 0.18659211743473 78.960 25 N 0.46390680235650 0.75000000000000 0.20276828181659 14.007 26 N 0.96390680235650 0.75000000000000 0.29723171818341 14.007 27 N 0.03609319764350 0.25000000000000 0.70276828181659 14.007 28 N 0.53609319764350 0.25000000000000 0.79723171818341 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.370927090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.601492880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946290850000000 Atomic positions (fractional): 1 Dy 0.79590263770944 0.18750000000000 0.35804334996951 162.500 > 1 2 Dy 0.79590263770944 0.43750000000000 0.35804334996951 162.500 > 1 3 Dy 0.79590263770944 0.68750000000000 0.35804334996951 162.500 > 1 4 Dy 0.79590263770944 0.93750000000000 0.35804334996951 162.500 > 1 5 Dy 0.95705143806193 0.18750000000000 0.65015898947314 162.500 > 5 6 Dy 0.95705143806193 0.43750000000000 0.65015898947314 162.500 > 5 7 Dy 0.95705143806193 0.68750000000000 0.65015898947314 162.500 > 5 8 Dy 0.95705143806193 0.93750000000000 0.65015898947314 162.500 > 5 9 Dy 0.43741756714468 0.18750000000000 0.36724491702330 162.500 > 9 10 Dy 0.43741756714468 0.43750000000000 0.36724491702330 162.500 > 9 11 Dy 0.43741756714468 0.68750000000000 0.36724491702330 162.500 > 9 12 Dy 0.43741756714468 0.93750000000000 0.36724491702330 162.500 > 9 13 Dy 0.29590263770943 0.18750000000000 0.14195665003049 162.500 > 13 14 Dy 0.29590263770943 0.43750000000000 0.14195665003049 162.500 > 13 15 Dy 0.29590263770943 0.68750000000000 0.14195665003049 162.500 > 13 16 Dy 0.29590263770943 0.93750000000000 0.14195665003049 162.500 > 13 17 Dy 0.45705143806193 0.18750000000000 0.84984101052686 162.500 > 17 18 Dy 0.45705143806193 0.43750000000000 0.84984101052686 162.500 > 17 19 Dy 0.45705143806193 0.68750000000000 0.84984101052686 162.500 > 17 20 Dy 0.45705143806193 0.93750000000000 0.84984101052686 162.500 > 17 21 Dy 0.06258243285532 0.06250000000000 0.86724491702330 162.500 > 21 22 Dy 0.06258243285532 0.31250000000000 0.86724491702330 162.500 > 21 23 Dy 0.06258243285532 0.56250000000000 0.86724491702330 162.500 > 21 24 Dy 0.06258243285532 0.81250000000000 0.86724491702330 162.500 > 21 25 Dy 0.56258243285532 0.06250000000000 0.63275508297670 162.500 > 25 26 Dy 0.56258243285532 0.31250000000000 0.63275508297670 162.500 > 25 27 Dy 0.56258243285532 0.56250000000000 0.63275508297670 162.500 > 25 28 Dy 0.56258243285532 0.81250000000000 0.63275508297670 162.500 > 25 29 Dy 0.20409736229056 0.06250000000000 0.64195665003049 162.500 > 29 30 Dy 0.20409736229056 0.31250000000000 0.64195665003049 162.500 > 29 31 Dy 0.20409736229056 0.56250000000000 0.64195665003049 162.500 > 29 32 Dy 0.20409736229056 0.81250000000000 0.64195665003049 162.500 > 29 33 Dy 0.70409736229056 0.06250000000000 0.85804334996951 162.500 > 33 34 Dy 0.70409736229056 0.31250000000000 0.85804334996951 162.500 > 33 35 Dy 0.70409736229056 0.56250000000000 0.85804334996951 162.500 > 33 36 Dy 0.70409736229056 0.81250000000000 0.85804334996951 162.500 > 33 37 Dy 0.04294856193807 0.06250000000000 0.34984101052686 162.500 > 37 38 Dy 0.04294856193807 0.31250000000000 0.34984101052686 162.500 > 37 39 Dy 0.04294856193807 0.56250000000000 0.34984101052686 162.500 > 37 40 Dy 0.04294856193807 0.81250000000000 0.34984101052686 162.500 > 37 41 Dy 0.54294856193807 0.06250000000000 0.15015898947314 162.500 > 41 42 Dy 0.54294856193807 0.31250000000000 0.15015898947314 162.500 > 41 43 Dy 0.54294856193807 0.56250000000000 0.15015898947314 162.500 > 41 44 Dy 0.54294856193807 0.81250000000000 0.15015898947314 162.500 > 41 45 Dy 0.93741756714468 0.18750000000000 0.13275508297670 162.500 > 45 46 Dy 0.93741756714468 0.43750000000000 0.13275508297670 162.500 > 45 47 Dy 0.93741756714468 0.68750000000000 0.13275508297670 162.500 > 45 48 Dy 0.93741756714468 0.93750000000000 0.13275508297670 162.500 > 45 49 Se 0.40151895044849 0.18750000000000 0.60349353286170 78.960 > 49 50 Se 0.40151895044849 0.43750000000000 0.60349353286170 78.960 > 49 51 Se 0.40151895044849 0.68750000000000 0.60349353286170 78.960 > 49 52 Se 0.40151895044849 0.93750000000000 0.60349353286170 78.960 > 49 53 Se 0.36977085363978 0.06250000000000 0.00470496580179 78.960 > 53 54 Se 0.36977085363978 0.31250000000000 0.00470496580179 78.960 > 53 55 Se 0.36977085363978 0.56250000000000 0.00470496580179 78.960 > 53 56 Se 0.36977085363978 0.81250000000000 0.00470496580179 78.960 > 53 57 Se 0.13022914636023 0.18750000000000 0.50470496580179 78.960 > 57 58 Se 0.13022914636023 0.43750000000000 0.50470496580179 78.960 > 57 59 Se 0.13022914636023 0.68750000000000 0.50470496580179 78.960 > 57 60 Se 0.13022914636023 0.93750000000000 0.50470496580179 78.960 > 57 61 Se 0.86977085363978 0.06250000000000 0.49529503419821 78.960 > 61 62 Se 0.86977085363978 0.31250000000000 0.49529503419821 78.960 > 61 63 Se 0.86977085363978 0.56250000000000 0.49529503419821 78.960 > 61 64 Se 0.86977085363978 0.81250000000000 0.49529503419821 78.960 > 61 65 Se 0.27615213076357 0.06250000000000 0.31340788256527 78.960 > 65 66 Se 0.27615213076357 0.31250000000000 0.31340788256527 78.960 > 65 67 Se 0.27615213076357 0.56250000000000 0.31340788256527 78.960 > 65 68 Se 0.27615213076357 0.81250000000000 0.31340788256527 78.960 > 65 69 Se 0.63022914636022 0.18750000000000 0.99529503419821 78.960 > 69 70 Se 0.63022914636022 0.43750000000000 0.99529503419821 78.960 > 69 71 Se 0.63022914636022 0.68750000000000 0.99529503419821 78.960 > 69 72 Se 0.63022914636022 0.93750000000000 0.99529503419821 78.960 > 69 73 Se 0.90151895044849 0.18750000000000 0.89650646713830 78.960 > 73 74 Se 0.90151895044849 0.43750000000000 0.89650646713830 78.960 > 73 75 Se 0.90151895044849 0.68750000000000 0.89650646713830 78.960 > 73 76 Se 0.90151895044849 0.93750000000000 0.89650646713830 78.960 > 73 77 Se 0.09848104955151 0.06250000000000 0.10349353286170 78.960 > 77 78 Se 0.09848104955151 0.31250000000000 0.10349353286170 78.960 > 77 79 Se 0.09848104955151 0.56250000000000 0.10349353286170 78.960 > 77 80 Se 0.09848104955151 0.81250000000000 0.10349353286170 78.960 > 77 81 Se 0.72384786923643 0.18750000000000 0.68659211743473 78.960 > 81 82 Se 0.72384786923643 0.43750000000000 0.68659211743473 78.960 > 81 83 Se 0.72384786923643 0.68750000000000 0.68659211743473 78.960 > 81 84 Se 0.72384786923643 0.93750000000000 0.68659211743473 78.960 > 81 85 Se 0.22384786923643 0.18750000000000 0.81340788256527 78.960 > 85 86 Se 0.22384786923643 0.43750000000000 0.81340788256527 78.960 > 85 87 Se 0.22384786923643 0.68750000000000 0.81340788256527 78.960 > 85 88 Se 0.22384786923643 0.93750000000000 0.81340788256527 78.960 > 85 89 Se 0.59848104955151 0.06250000000000 0.39650646713830 78.960 > 89 90 Se 0.59848104955151 0.31250000000000 0.39650646713830 78.960 > 89 91 Se 0.59848104955151 0.56250000000000 0.39650646713830 78.960 > 89 92 Se 0.59848104955151 0.81250000000000 0.39650646713830 78.960 > 89 93 Se 0.77615213076357 0.06250000000000 0.18659211743473 78.960 > 93 94 Se 0.77615213076357 0.31250000000000 0.18659211743473 78.960 > 93 95 Se 0.77615213076357 0.56250000000000 0.18659211743473 78.960 > 93 96 Se 0.77615213076357 0.81250000000000 0.18659211743473 78.960 > 93 97 N 0.46390680235650 0.18750000000000 0.20276828181659 14.007 > 97 98 N 0.46390680235650 0.43750000000000 0.20276828181659 14.007 > 97 99 N 0.46390680235650 0.68750000000000 0.20276828181659 14.007 > 97 100 N 0.46390680235650 0.93750000000000 0.20276828181659 14.007 > 97 101 N 0.96390680235650 0.18750000000000 0.29723171818341 14.007 > 101 102 N 0.96390680235650 0.43750000000000 0.29723171818341 14.007 > 101 103 N 0.96390680235650 0.68750000000000 0.29723171818341 14.007 > 101 104 N 0.96390680235650 0.93750000000000 0.29723171818341 14.007 > 101 105 N 0.03609319764350 0.06250000000000 0.70276828181659 14.007 > 105 106 N 0.03609319764350 0.31250000000000 0.70276828181659 14.007 > 105 107 N 0.03609319764350 0.56250000000000 0.70276828181659 14.007 > 105 108 N 0.03609319764350 0.81250000000000 0.70276828181659 14.007 > 105 109 N 0.53609319764350 0.06250000000000 0.79723171818341 14.007 > 109 110 N 0.53609319764350 0.31250000000000 0.79723171818341 14.007 > 109 111 N 0.53609319764350 0.56250000000000 0.79723171818341 14.007 > 109 112 N 0.53609319764350 0.81250000000000 0.79723171818341 14.007 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6833046 0.0000000 0.0000000 0.0000000 9.7941908 0.0000000 0.0000000 0.0000000 8.3711070 -------------------------- Born effective charges -------------------------- 1 Dy 4.1365623 0.0000000 -0.2757788 0.0000000 4.5250303 0.0000000 -0.1828823 0.0000000 3.3711262 2 Dy 3.7561406 0.0000000 -0.1867815 0.0000000 4.2915095 0.0000000 0.1468243 0.0000000 3.6425340 3 Dy 3.5416796 0.0000000 0.6596513 0.0000000 4.4668114 0.0000000 0.4456972 0.0000000 4.1612277 4 Dy 4.1365623 0.0000000 0.2757788 0.0000000 4.5250303 0.0000000 0.1828823 0.0000000 3.3711262 5 Dy 3.7561406 0.0000000 0.1867815 0.0000000 4.2915095 0.0000000 -0.1468243 0.0000000 3.6425340 6 Dy 3.5416796 0.0000000 -0.6596513 0.0000000 4.4668114 0.0000000 -0.4456972 0.0000000 4.1612277 7 Dy 3.5416796 0.0000000 0.6596513 0.0000000 4.4668114 0.0000000 0.4456972 0.0000000 4.1612277 8 Dy 4.1365623 0.0000000 -0.2757788 0.0000000 4.5250303 0.0000000 -0.1828823 0.0000000 3.3711262 9 Dy 4.1365623 0.0000000 0.2757788 0.0000000 4.5250303 0.0000000 0.1828823 0.0000000 3.3711262 10 Dy 3.7561406 0.0000000 -0.1867815 0.0000000 4.2915095 0.0000000 0.1468243 0.0000000 3.6425340 11 Dy 3.7561406 0.0000000 0.1867815 0.0000000 4.2915095 0.0000000 -0.1468243 0.0000000 3.6425340 12 Dy 3.5416796 0.0000000 -0.6596513 0.0000000 4.4668114 0.0000000 -0.4456972 0.0000000 4.1612277 13 Se -3.0691047 0.0000000 -0.0110767 0.0000000 -2.8559225 0.0000000 -0.1096352 0.0000000 -2.3226471 14 Se -2.0308564 0.0000000 0.1876166 0.0000000 -2.9023976 0.0000000 0.4939234 0.0000000 -2.6841923 15 Se -2.0308564 0.0000000 -0.1876166 0.0000000 -2.9023976 0.0000000 -0.4939234 0.0000000 -2.6841923 16 Se -2.0308564 0.0000000 -0.1876166 0.0000000 -2.9023976 0.0000000 -0.4939234 0.0000000 -2.6841923 17 Se -2.7995070 0.0000000 -0.1939935 0.0000000 -3.6787547 0.0000000 -0.0575835 0.0000000 -2.0730874 18 Se -2.0308564 0.0000000 0.1876166 0.0000000 -2.9023976 0.0000000 0.4939234 0.0000000 -2.6841923 19 Se -3.0691047 0.0000000 0.0110767 0.0000000 -2.8559225 0.0000000 0.1096352 0.0000000 -2.3226471 20 Se -3.0691047 0.0000000 0.0110767 0.0000000 -2.8559225 0.0000000 0.1096352 0.0000000 -2.3226471 21 Se -2.7995070 0.0000000 -0.1939935 0.0000000 -3.6787547 0.0000000 -0.0575835 0.0000000 -2.0730874 22 Se -2.7995070 0.0000000 0.1939935 0.0000000 -3.6787547 0.0000000 0.0575835 0.0000000 -2.0730874 23 Se -3.0691047 0.0000000 -0.0110767 0.0000000 -2.8559225 0.0000000 -0.1096352 0.0000000 -2.3226471 24 Se -2.7995070 0.0000000 0.1939935 0.0000000 -3.6787547 0.0000000 0.0575835 0.0000000 -2.0730874 25 N -3.5349144 0.0000000 -0.2292036 0.0000000 -3.8462765 0.0000000 0.0812093 0.0000000 -4.0949611 26 N -3.5349144 0.0000000 0.2292036 0.0000000 -3.8462765 0.0000000 -0.0812093 0.0000000 -4.0949611 27 N -3.5349144 0.0000000 0.2292036 0.0000000 -3.8462765 0.0000000 -0.0812093 0.0000000 -4.0949611 28 N -3.5349144 0.0000000 -0.2292036 0.0000000 -3.8462765 0.0000000 0.0812093 0.0000000 -4.0949611 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 53, 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[ 97, 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: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:40:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:40:49]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.370927090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.900373220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946290850000000 Atomic positions (fractional): 1 Dy 0.79590263770944 0.75000000000000 0.35804334996951 162.500 2 Dy 0.95705143806193 0.75000000000000 0.65015898947314 162.500 3 Dy 0.43741756714468 0.75000000000000 0.36724491702330 162.500 4 Dy 0.29590263770943 0.75000000000000 0.14195665003049 162.500 5 Dy 0.45705143806193 0.75000000000000 0.84984101052686 162.500 6 Dy 0.06258243285532 0.25000000000000 0.86724491702330 162.500 7 Dy 0.56258243285532 0.25000000000000 0.63275508297670 162.500 8 Dy 0.20409736229056 0.25000000000000 0.64195665003049 162.500 9 Dy 0.70409736229056 0.25000000000000 0.85804334996951 162.500 10 Dy 0.04294856193807 0.25000000000000 0.34984101052686 162.500 11 Dy 0.54294856193807 0.25000000000000 0.15015898947314 162.500 12 Dy 0.93741756714468 0.75000000000000 0.13275508297670 162.500 13 Se 0.40151895044849 0.75000000000000 0.60349353286170 78.960 14 Se 0.36977085363978 0.25000000000000 0.00470496580179 78.960 15 Se 0.13022914636023 0.75000000000000 0.50470496580179 78.960 16 Se 0.86977085363978 0.25000000000000 0.49529503419821 78.960 17 Se 0.27615213076357 0.25000000000000 0.31340788256527 78.960 18 Se 0.63022914636022 0.75000000000000 0.99529503419821 78.960 19 Se 0.90151895044849 0.75000000000000 0.89650646713830 78.960 20 Se 0.09848104955151 0.25000000000000 0.10349353286170 78.960 21 Se 0.72384786923643 0.75000000000000 0.68659211743473 78.960 22 Se 0.22384786923643 0.75000000000000 0.81340788256527 78.960 23 Se 0.59848104955151 0.25000000000000 0.39650646713830 78.960 24 Se 0.77615213076357 0.25000000000000 0.18659211743473 78.960 25 N 0.46390680235650 0.75000000000000 0.20276828181659 14.007 26 N 0.96390680235650 0.75000000000000 0.29723171818341 14.007 27 N 0.03609319764350 0.25000000000000 0.70276828181659 14.007 28 N 0.53609319764350 0.25000000000000 0.79723171818341 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.370927090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.601492880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946290850000000 Atomic positions (fractional): 1 Dy 0.79590263770944 0.18750000000000 0.35804334996951 162.500 > 1 2 Dy 0.79590263770944 0.43750000000000 0.35804334996951 162.500 > 1 3 Dy 0.79590263770944 0.68750000000000 0.35804334996951 162.500 > 1 4 Dy 0.79590263770944 0.93750000000000 0.35804334996951 162.500 > 1 5 Dy 0.95705143806193 0.18750000000000 0.65015898947314 162.500 > 5 6 Dy 0.95705143806193 0.43750000000000 0.65015898947314 162.500 > 5 7 Dy 0.95705143806193 0.68750000000000 0.65015898947314 162.500 > 5 8 Dy 0.95705143806193 0.93750000000000 0.65015898947314 162.500 > 5 9 Dy 0.43741756714468 0.18750000000000 0.36724491702330 162.500 > 9 10 Dy 0.43741756714468 0.43750000000000 0.36724491702330 162.500 > 9 11 Dy 0.43741756714468 0.68750000000000 0.36724491702330 162.500 > 9 12 Dy 0.43741756714468 0.93750000000000 0.36724491702330 162.500 > 9 13 Dy 0.29590263770943 0.18750000000000 0.14195665003049 162.500 > 13 14 Dy 0.29590263770943 0.43750000000000 0.14195665003049 162.500 > 13 15 Dy 0.29590263770943 0.68750000000000 0.14195665003049 162.500 > 13 16 Dy 0.29590263770943 0.93750000000000 0.14195665003049 162.500 > 13 17 Dy 0.45705143806193 0.18750000000000 0.84984101052686 162.500 > 17 18 Dy 0.45705143806193 0.43750000000000 0.84984101052686 162.500 > 17 19 Dy 0.45705143806193 0.68750000000000 0.84984101052686 162.500 > 17 20 Dy 0.45705143806193 0.93750000000000 0.84984101052686 162.500 > 17 21 Dy 0.06258243285532 0.06250000000000 0.86724491702330 162.500 > 21 22 Dy 0.06258243285532 0.31250000000000 0.86724491702330 162.500 > 21 23 Dy 0.06258243285532 0.56250000000000 0.86724491702330 162.500 > 21 24 Dy 0.06258243285532 0.81250000000000 0.86724491702330 162.500 > 21 25 Dy 0.56258243285532 0.06250000000000 0.63275508297670 162.500 > 25 26 Dy 0.56258243285532 0.31250000000000 0.63275508297670 162.500 > 25 27 Dy 0.56258243285532 0.56250000000000 0.63275508297670 162.500 > 25 28 Dy 0.56258243285532 0.81250000000000 0.63275508297670 162.500 > 25 29 Dy 0.20409736229056 0.06250000000000 0.64195665003049 162.500 > 29 30 Dy 0.20409736229056 0.31250000000000 0.64195665003049 162.500 > 29 31 Dy 0.20409736229056 0.56250000000000 0.64195665003049 162.500 > 29 32 Dy 0.20409736229056 0.81250000000000 0.64195665003049 162.500 > 29 33 Dy 0.70409736229056 0.06250000000000 0.85804334996951 162.500 > 33 34 Dy 0.70409736229056 0.31250000000000 0.85804334996951 162.500 > 33 35 Dy 0.70409736229056 0.56250000000000 0.85804334996951 162.500 > 33 36 Dy 0.70409736229056 0.81250000000000 0.85804334996951 162.500 > 33 37 Dy 0.04294856193807 0.06250000000000 0.34984101052686 162.500 > 37 38 Dy 0.04294856193807 0.31250000000000 0.34984101052686 162.500 > 37 39 Dy 0.04294856193807 0.56250000000000 0.34984101052686 162.500 > 37 40 Dy 0.04294856193807 0.81250000000000 0.34984101052686 162.500 > 37 41 Dy 0.54294856193807 0.06250000000000 0.15015898947314 162.500 > 41 42 Dy 0.54294856193807 0.31250000000000 0.15015898947314 162.500 > 41 43 Dy 0.54294856193807 0.56250000000000 0.15015898947314 162.500 > 41 44 Dy 0.54294856193807 0.81250000000000 0.15015898947314 162.500 > 41 45 Dy 0.93741756714468 0.18750000000000 0.13275508297670 162.500 > 45 46 Dy 0.93741756714468 0.43750000000000 0.13275508297670 162.500 > 45 47 Dy 0.93741756714468 0.68750000000000 0.13275508297670 162.500 > 45 48 Dy 0.93741756714468 0.93750000000000 0.13275508297670 162.500 > 45 49 Se 0.40151895044849 0.18750000000000 0.60349353286170 78.960 > 49 50 Se 0.40151895044849 0.43750000000000 0.60349353286170 78.960 > 49 51 Se 0.40151895044849 0.68750000000000 0.60349353286170 78.960 > 49 52 Se 0.40151895044849 0.93750000000000 0.60349353286170 78.960 > 49 53 Se 0.36977085363978 0.06250000000000 0.00470496580179 78.960 > 53 54 Se 0.36977085363978 0.31250000000000 0.00470496580179 78.960 > 53 55 Se 0.36977085363978 0.56250000000000 0.00470496580179 78.960 > 53 56 Se 0.36977085363978 0.81250000000000 0.00470496580179 78.960 > 53 57 Se 0.13022914636023 0.18750000000000 0.50470496580179 78.960 > 57 58 Se 0.13022914636023 0.43750000000000 0.50470496580179 78.960 > 57 59 Se 0.13022914636023 0.68750000000000 0.50470496580179 78.960 > 57 60 Se 0.13022914636023 0.93750000000000 0.50470496580179 78.960 > 57 61 Se 0.86977085363978 0.06250000000000 0.49529503419821 78.960 > 61 62 Se 0.86977085363978 0.31250000000000 0.49529503419821 78.960 > 61 63 Se 0.86977085363978 0.56250000000000 0.49529503419821 78.960 > 61 64 Se 0.86977085363978 0.81250000000000 0.49529503419821 78.960 > 61 65 Se 0.27615213076357 0.06250000000000 0.31340788256527 78.960 > 65 66 Se 0.27615213076357 0.31250000000000 0.31340788256527 78.960 > 65 67 Se 0.27615213076357 0.56250000000000 0.31340788256527 78.960 > 65 68 Se 0.27615213076357 0.81250000000000 0.31340788256527 78.960 > 65 69 Se 0.63022914636022 0.18750000000000 0.99529503419821 78.960 > 69 70 Se 0.63022914636022 0.43750000000000 0.99529503419821 78.960 > 69 71 Se 0.63022914636022 0.68750000000000 0.99529503419821 78.960 > 69 72 Se 0.63022914636022 0.93750000000000 0.99529503419821 78.960 > 69 73 Se 0.90151895044849 0.18750000000000 0.89650646713830 78.960 > 73 74 Se 0.90151895044849 0.43750000000000 0.89650646713830 78.960 > 73 75 Se 0.90151895044849 0.68750000000000 0.89650646713830 78.960 > 73 76 Se 0.90151895044849 0.93750000000000 0.89650646713830 78.960 > 73 77 Se 0.09848104955151 0.06250000000000 0.10349353286170 78.960 > 77 78 Se 0.09848104955151 0.31250000000000 0.10349353286170 78.960 > 77 79 Se 0.09848104955151 0.56250000000000 0.10349353286170 78.960 > 77 80 Se 0.09848104955151 0.81250000000000 0.10349353286170 78.960 > 77 81 Se 0.72384786923643 0.18750000000000 0.68659211743473 78.960 > 81 82 Se 0.72384786923643 0.43750000000000 0.68659211743473 78.960 > 81 83 Se 0.72384786923643 0.68750000000000 0.68659211743473 78.960 > 81 84 Se 0.72384786923643 0.93750000000000 0.68659211743473 78.960 > 81 85 Se 0.22384786923643 0.18750000000000 0.81340788256527 78.960 > 85 86 Se 0.22384786923643 0.43750000000000 0.81340788256527 78.960 > 85 87 Se 0.22384786923643 0.68750000000000 0.81340788256527 78.960 > 85 88 Se 0.22384786923643 0.93750000000000 0.81340788256527 78.960 > 85 89 Se 0.59848104955151 0.06250000000000 0.39650646713830 78.960 > 89 90 Se 0.59848104955151 0.31250000000000 0.39650646713830 78.960 > 89 91 Se 0.59848104955151 0.56250000000000 0.39650646713830 78.960 > 89 92 Se 0.59848104955151 0.81250000000000 0.39650646713830 78.960 > 89 93 Se 0.77615213076357 0.06250000000000 0.18659211743473 78.960 > 93 94 Se 0.77615213076357 0.31250000000000 0.18659211743473 78.960 > 93 95 Se 0.77615213076357 0.56250000000000 0.18659211743473 78.960 > 93 96 Se 0.77615213076357 0.81250000000000 0.18659211743473 78.960 > 93 97 N 0.46390680235650 0.18750000000000 0.20276828181659 14.007 > 97 98 N 0.46390680235650 0.43750000000000 0.20276828181659 14.007 > 97 99 N 0.46390680235650 0.68750000000000 0.20276828181659 14.007 > 97 100 N 0.46390680235650 0.93750000000000 0.20276828181659 14.007 > 97 101 N 0.96390680235650 0.18750000000000 0.29723171818341 14.007 > 101 102 N 0.96390680235650 0.43750000000000 0.29723171818341 14.007 > 101 103 N 0.96390680235650 0.68750000000000 0.29723171818341 14.007 > 101 104 N 0.96390680235650 0.93750000000000 0.29723171818341 14.007 > 101 105 N 0.03609319764350 0.06250000000000 0.70276828181659 14.007 > 105 106 N 0.03609319764350 0.31250000000000 0.70276828181659 14.007 > 105 107 N 0.03609319764350 0.56250000000000 0.70276828181659 14.007 > 105 108 N 0.03609319764350 0.81250000000000 0.70276828181659 14.007 > 105 109 N 0.53609319764350 0.06250000000000 0.79723171818341 14.007 > 109 110 N 0.53609319764350 0.31250000000000 0.79723171818341 14.007 > 109 111 N 0.53609319764350 0.56250000000000 0.79723171818341 14.007 > 109 112 N 0.53609319764350 0.81250000000000 0.79723171818341 14.007 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.6833046 0.0000000 0.0000000 0.0000000 9.7941908 0.0000000 0.0000000 0.0000000 8.3711070 -------------------------- Born effective charges -------------------------- 1 Dy 4.1365623 0.0000000 -0.2757788 0.0000000 4.5250303 0.0000000 -0.1828823 0.0000000 3.3711262 2 Dy 3.7561406 0.0000000 -0.1867815 0.0000000 4.2915095 0.0000000 0.1468243 0.0000000 3.6425340 3 Dy 3.5416796 0.0000000 0.6596513 0.0000000 4.4668114 0.0000000 0.4456972 0.0000000 4.1612277 4 Dy 4.1365623 0.0000000 0.2757788 0.0000000 4.5250303 0.0000000 0.1828823 0.0000000 3.3711262 5 Dy 3.7561406 0.0000000 0.1867815 0.0000000 4.2915095 0.0000000 -0.1468243 0.0000000 3.6425340 6 Dy 3.5416796 0.0000000 -0.6596513 0.0000000 4.4668114 0.0000000 -0.4456972 0.0000000 4.1612277 7 Dy 3.5416796 0.0000000 0.6596513 0.0000000 4.4668114 0.0000000 0.4456972 0.0000000 4.1612277 8 Dy 4.1365623 0.0000000 -0.2757788 0.0000000 4.5250303 0.0000000 -0.1828823 0.0000000 3.3711262 9 Dy 4.1365623 0.0000000 0.2757788 0.0000000 4.5250303 0.0000000 0.1828823 0.0000000 3.3711262 10 Dy 3.7561406 0.0000000 -0.1867815 0.0000000 4.2915095 0.0000000 0.1468243 0.0000000 3.6425340 11 Dy 3.7561406 0.0000000 0.1867815 0.0000000 4.2915095 0.0000000 -0.1468243 0.0000000 3.6425340 12 Dy 3.5416796 0.0000000 -0.6596513 0.0000000 4.4668114 0.0000000 -0.4456972 0.0000000 4.1612277 13 Se -3.0691047 0.0000000 -0.0110767 0.0000000 -2.8559225 0.0000000 -0.1096352 0.0000000 -2.3226471 14 Se -2.0308564 0.0000000 0.1876166 0.0000000 -2.9023976 0.0000000 0.4939234 0.0000000 -2.6841923 15 Se -2.0308564 0.0000000 -0.1876166 0.0000000 -2.9023976 0.0000000 -0.4939234 0.0000000 -2.6841923 16 Se -2.0308564 0.0000000 -0.1876166 0.0000000 -2.9023976 0.0000000 -0.4939234 0.0000000 -2.6841923 17 Se -2.7995070 0.0000000 -0.1939935 0.0000000 -3.6787547 0.0000000 -0.0575835 0.0000000 -2.0730874 18 Se -2.0308564 0.0000000 0.1876166 0.0000000 -2.9023976 0.0000000 0.4939234 0.0000000 -2.6841923 19 Se -3.0691047 0.0000000 0.0110767 0.0000000 -2.8559225 0.0000000 0.1096352 0.0000000 -2.3226471 20 Se -3.0691047 0.0000000 0.0110767 0.0000000 -2.8559225 0.0000000 0.1096352 0.0000000 -2.3226471 21 Se -2.7995070 0.0000000 -0.1939935 0.0000000 -3.6787547 0.0000000 -0.0575835 0.0000000 -2.0730874 22 Se -2.7995070 0.0000000 0.1939935 0.0000000 -3.6787547 0.0000000 0.0575835 0.0000000 -2.0730874 23 Se -3.0691047 0.0000000 -0.0110767 0.0000000 -2.8559225 0.0000000 -0.1096352 0.0000000 -2.3226471 24 Se -2.7995070 0.0000000 0.1939935 0.0000000 -3.6787547 0.0000000 0.0575835 0.0000000 -2.0730874 25 N -3.5349144 0.0000000 -0.2292036 0.0000000 -3.8462765 0.0000000 0.0812093 0.0000000 -4.0949611 26 N -3.5349144 0.0000000 0.2292036 0.0000000 -3.8462765 0.0000000 -0.0812093 0.0000000 -4.0949611 27 N -3.5349144 0.0000000 0.2292036 0.0000000 -3.8462765 0.0000000 -0.0812093 0.0000000 -4.0949611 28 N -3.5349144 0.0000000 -0.2292036 0.0000000 -3.8462765 0.0000000 0.0812093 0.0000000 -4.0949611 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 13 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 295, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.544 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.610 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.678 ( 0.000 0.000 0.000) 0.000 5.993 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 0.000 0.000) 0.000 6.241 ( 0.000 0.000 0.000) 0.000 12.206 ( 0.000 0.000 0.000) 0.000 12.249 ( 0.000 0.000 0.000) 0.000 12.340 ( 0.000 0.000 0.000) 0.000 12.434 ( 0.000 0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 14.185 ( 0.000 0.000 0.000) 0.000 14.693 ( 0.000 0.000 0.000) 0.000 14.989 ( 0.000 0.000 0.000) 0.000 16.535 ( 0.000 0.000 0.000) 0.000 16.734 ( 0.000 0.000 0.000) 0.000 17.000 ( 0.000 0.000 0.000) 0.000 17.598 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 16.440 0.000 0.000) 16.440 0.391 ( 19.353 0.000 0.000) 19.353 0.704 ( 33.234 0.000 0.000) 33.234 0.887 ( -8.708 0.000 0.000) 8.708 1.108 ( -7.140 0.000 0.000) 7.140 1.223 ( 2.999 0.000 0.000) 2.999 1.334 ( 1.663 0.000 0.000) 1.663 1.337 ( -3.201 0.000 0.000) 3.201 1.425 ( -1.855 0.000 0.000) 1.855 1.635 ( 3.859 0.000 0.000) 3.859 1.735 ( 2.059 0.000 0.000) 2.059 1.865 ( 2.792 0.000 0.000) 2.792 1.917 ( -16.344 0.000 0.000) 16.344 2.008 ( 3.814 0.000 0.000) 3.814 2.111 ( -4.203 0.000 0.000) 4.203 2.208 ( -4.156 0.000 0.000) 4.156 2.245 ( 3.596 0.000 0.000) 3.596 2.263 ( 6.572 0.000 0.000) 6.572 2.401 ( -2.511 0.000 0.000) 2.511 2.468 ( -4.101 0.000 0.000) 4.101 2.680 ( 2.015 0.000 0.000) 2.015 2.739 ( 0.002 0.000 0.000) 0.002 2.837 ( 0.176 0.000 0.000) 0.176 2.839 ( 0.091 0.000 0.000) 0.091 2.976 ( 0.356 0.000 0.000) 0.356 2.979 ( 0.198 0.000 0.000) 0.198 3.062 ( 4.110 0.000 0.000) 4.110 3.082 ( 0.698 0.000 0.000) 0.698 3.221 ( 0.294 0.000 0.000) 0.294 3.264 ( 3.088 0.000 0.000) 3.088 3.283 ( -2.035 0.000 0.000) 2.035 3.350 ( -9.671 0.000 0.000) 9.671 3.367 ( -12.836 0.000 0.000) 12.836 3.667 ( -9.854 0.000 0.000) 9.854 3.727 ( 0.437 0.000 0.000) 0.437 3.730 ( 2.401 0.000 0.000) 2.401 3.743 ( -0.448 0.000 0.000) 0.448 3.745 ( 0.054 0.000 0.000) 0.054 3.749 ( -0.187 0.000 0.000) 0.187 3.759 ( -0.265 0.000 0.000) 0.265 3.925 ( 3.899 0.000 0.000) 3.899 4.051 ( -0.489 0.000 0.000) 0.489 4.069 ( 6.718 0.000 0.000) 6.718 4.102 ( 3.378 0.000 0.000) 3.378 4.103 ( 0.415 0.000 0.000) 0.415 4.116 ( -0.098 0.000 0.000) 0.098 4.190 ( 3.773 0.000 0.000) 3.773 4.259 ( 0.123 0.000 0.000) 0.123 4.277 ( -0.583 0.000 0.000) 0.583 4.289 ( 2.443 0.000 0.000) 2.443 4.462 ( 4.873 0.000 0.000) 4.873 4.518 ( -2.062 0.000 0.000) 2.062 4.556 ( -2.622 0.000 0.000) 2.622 4.586 ( 0.269 0.000 0.000) 0.269 4.605 ( -0.465 0.000 0.000) 0.465 4.610 ( -1.622 0.000 0.000) 1.622 4.756 ( 0.410 0.000 0.000) 0.410 4.771 ( -0.198 0.000 0.000) 0.198 4.869 ( 2.765 0.000 0.000) 2.765 4.970 ( -0.158 0.000 0.000) 0.158 5.192 ( -2.331 0.000 0.000) 2.331 5.247 ( -4.838 0.000 0.000) 4.838 5.300 ( 1.048 0.000 0.000) 1.048 5.355 ( -0.870 0.000 0.000) 0.870 5.457 ( 5.728 0.000 0.000) 5.728 5.635 ( -0.429 0.000 0.000) 0.429 5.636 ( 1.307 0.000 0.000) 1.307 5.710 ( 2.010 0.000 0.000) 2.010 5.843 ( -0.069 0.000 0.000) 0.069 5.918 ( -5.325 0.000 0.000) 5.325 6.155 ( 4.462 0.000 0.000) 4.462 6.333 ( -3.152 0.000 0.000) 3.152 12.211 ( 0.556 0.000 0.000) 0.556 12.242 ( -0.639 0.000 0.000) 0.639 12.354 ( 1.347 0.000 0.000) 1.347 12.421 ( -1.254 0.000 0.000) 1.254 14.183 ( 9.414 0.000 0.000) 9.414 14.611 ( -7.628 0.000 0.000) 7.628 15.013 ( 1.989 0.000 0.000) 1.989 15.096 ( -1.436 0.000 0.000) 1.436 16.722 ( 0.169 0.000 0.000) 0.169 16.732 ( -0.222 0.000 0.000) 0.222 17.076 ( 7.304 0.000 0.000) 7.304 17.496 ( -9.235 0.000 0.000) 9.235 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -13.942 0.000 0.000) 13.942 0.653 ( 13.942 0.000 0.000) 13.942 0.775 ( -18.062 0.000 0.000) 18.062 0.775 ( 18.062 0.000 0.000) 18.062 1.257 ( -8.154 0.000 0.000) 8.154 1.257 ( 8.154 0.000 0.000) 8.154 1.378 ( -2.481 0.000 0.000) 2.481 1.378 ( 2.481 0.000 0.000) 2.481 1.438 ( -24.389 0.000 0.000) 24.389 1.438 ( 24.389 0.000 0.000) 24.389 1.752 ( -3.505 0.000 0.000) 3.505 1.752 ( 3.505 0.000 0.000) 3.505 1.965 ( -8.339 0.000 0.000) 8.339 1.965 ( 8.339 0.000 0.000) 8.339 2.106 ( -5.437 0.000 0.000) 5.437 2.106 ( 5.437 0.000 0.000) 5.437 2.330 ( -4.246 0.000 0.000) 4.246 2.330 ( 4.246 0.000 0.000) 4.246 2.373 ( -4.454 0.000 0.000) 4.454 2.373 ( 4.454 0.000 0.000) 4.454 2.743 ( -1.374 0.000 0.000) 1.374 2.743 ( 1.374 0.000 0.000) 1.374 2.840 ( -0.048 0.000 0.000) 0.048 2.840 ( 0.048 0.000 0.000) 0.048 2.981 ( -0.061 0.000 0.000) 0.061 2.981 ( 0.061 0.000 0.000) 0.061 3.145 ( -3.279 0.000 0.000) 3.279 3.145 ( 3.279 0.000 0.000) 3.279 3.157 ( -1.629 0.000 0.000) 1.629 3.157 ( 1.629 0.000 0.000) 1.629 3.256 ( -0.424 0.000 0.000) 0.424 3.256 ( 0.424 0.000 0.000) 0.424 3.416 ( -11.186 0.000 0.000) 11.186 3.416 ( 11.186 0.000 0.000) 11.186 3.738 ( -0.555 0.000 0.000) 0.555 3.738 ( 0.555 0.000 0.000) 0.555 3.753 ( -0.342 0.000 0.000) 0.342 3.753 ( 0.342 0.000 0.000) 0.342 3.756 ( -0.222 0.000 0.000) 0.222 3.756 ( 0.222 0.000 0.000) 0.222 4.006 ( -3.504 0.000 0.000) 3.504 4.006 ( 3.504 0.000 0.000) 3.504 4.112 ( -0.367 0.000 0.000) 0.367 4.112 ( 0.367 0.000 0.000) 0.367 4.135 ( -0.328 0.000 0.000) 0.328 4.135 ( 0.328 0.000 0.000) 0.328 4.265 ( -0.495 0.000 0.000) 0.495 4.265 ( 0.495 0.000 0.000) 0.495 4.287 ( -3.767 0.000 0.000) 3.767 4.287 ( 3.767 0.000 0.000) 3.767 4.505 ( -1.424 0.000 0.000) 1.424 4.505 ( 1.424 0.000 0.000) 1.424 4.563 ( -3.639 0.000 0.000) 3.639 4.563 ( 3.639 0.000 0.000) 3.639 4.594 ( -0.493 0.000 0.000) 0.493 4.594 ( 0.493 0.000 0.000) 0.493 4.765 ( -0.408 0.000 0.000) 0.408 4.765 ( 0.408 0.000 0.000) 0.408 4.934 ( -3.163 0.000 0.000) 3.163 4.934 ( 3.163 0.000 0.000) 3.163 5.177 ( -1.372 0.000 0.000) 1.372 5.177 ( 1.372 0.000 0.000) 1.372 5.324 ( -1.542 0.000 0.000) 1.542 5.324 ( 1.542 0.000 0.000) 1.542 5.574 ( -4.686 0.000 0.000) 4.686 5.574 ( 4.686 0.000 0.000) 4.686 5.707 ( -3.221 0.000 0.000) 3.221 5.707 ( 3.221 0.000 0.000) 3.221 5.842 ( -0.909 0.000 0.000) 0.909 5.842 ( 0.909 0.000 0.000) 0.909 6.250 ( -4.687 0.000 0.000) 4.687 6.250 ( 4.687 0.000 0.000) 4.687 12.226 ( -0.855 0.000 0.000) 0.855 12.226 ( 0.855 0.000 0.000) 0.855 12.388 ( -1.828 0.000 0.000) 1.828 12.388 ( 1.828 0.000 0.000) 1.828 14.409 ( -11.651 0.000 0.000) 11.651 14.409 ( 11.651 0.000 0.000) 11.651 15.057 ( -2.220 0.000 0.000) 2.220 15.057 ( 2.220 0.000 0.000) 2.220 16.727 ( -0.290 0.000 0.000) 0.290 16.727 ( 0.290 0.000 0.000) 0.290 17.274 ( -11.459 0.000 0.000) 11.459 17.274 ( 11.459 0.000 0.000) 11.459 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 18.491 0.000) 18.491 0.471 ( 0.000 24.029 0.000) 24.029 0.842 ( 0.000 40.486 0.000) 40.486 1.096 ( 0.000 4.078 0.000) 4.078 1.201 ( 0.000 17.904 0.000) 17.904 1.214 ( 0.000 0.799 0.000) 0.799 1.398 ( 0.000 3.250 0.000) 3.250 1.563 ( 0.000 9.591 0.000) 9.591 1.565 ( 0.000 14.703 0.000) 14.703 1.659 ( 0.000 4.843 0.000) 4.843 1.721 ( 0.000 2.531 0.000) 2.531 1.842 ( 0.000 2.285 0.000) 2.285 1.869 ( 0.000 -5.031 0.000) 5.031 2.018 ( 0.000 -3.224 0.000) 3.224 2.084 ( 0.000 -3.846 0.000) 3.846 2.258 ( 0.000 6.915 0.000) 6.915 2.329 ( 0.000 8.646 0.000) 8.646 2.421 ( 0.000 11.134 0.000) 11.134 2.483 ( 0.000 5.288 0.000) 5.288 2.489 ( 0.000 1.616 0.000) 1.616 2.657 ( 0.000 -1.489 0.000) 1.489 2.720 ( 0.000 -0.968 0.000) 0.968 2.954 ( 0.000 11.271 0.000) 11.271 2.973 ( 0.000 -1.252 0.000) 1.252 3.004 ( 0.000 12.639 0.000) 12.639 3.015 ( 0.000 2.383 0.000) 2.383 3.069 ( 0.000 5.694 0.000) 5.694 3.178 ( 0.000 7.689 0.000) 7.689 3.197 ( 0.000 2.939 0.000) 2.939 3.244 ( 0.000 0.069 0.000) 0.069 3.286 ( 0.000 -0.257 0.000) 0.257 3.305 ( 0.000 0.121 0.000) 0.121 3.481 ( 0.000 -2.987 0.000) 2.987 3.586 ( 0.000 -3.982 0.000) 3.982 3.587 ( 0.000 -0.696 0.000) 0.696 3.802 ( 0.000 -2.525 0.000) 2.525 3.859 ( 0.000 7.106 0.000) 7.106 3.863 ( 0.000 5.472 0.000) 5.472 3.868 ( 0.000 -1.035 0.000) 1.035 3.932 ( 0.000 12.624 0.000) 12.624 3.941 ( 0.000 -1.025 0.000) 1.025 3.953 ( 0.000 -3.444 0.000) 3.444 3.965 ( 0.000 5.057 0.000) 5.057 3.980 ( 0.000 4.842 0.000) 4.842 4.118 ( 0.000 -2.798 0.000) 2.798 4.141 ( 0.000 2.242 0.000) 2.242 4.171 ( 0.000 4.978 0.000) 4.978 4.333 ( 0.000 4.213 0.000) 4.213 4.352 ( 0.000 8.209 0.000) 8.209 4.399 ( 0.000 -0.488 0.000) 0.488 4.438 ( 0.000 3.389 0.000) 3.389 4.538 ( 0.000 -0.191 0.000) 0.191 4.604 ( 0.000 1.963 0.000) 1.963 4.634 ( 0.000 0.387 0.000) 0.387 4.648 ( 0.000 5.284 0.000) 5.284 4.810 ( 0.000 3.384 0.000) 3.384 4.821 ( 0.000 6.455 0.000) 6.455 4.831 ( 0.000 -0.139 0.000) 0.139 4.950 ( 0.000 -0.722 0.000) 0.722 5.101 ( 0.000 -4.269 0.000) 4.269 5.222 ( 0.000 -0.888 0.000) 0.888 5.268 ( 0.000 -5.000 0.000) 5.000 5.282 ( 0.000 0.281 0.000) 0.281 5.335 ( 0.000 -2.592 0.000) 2.592 5.352 ( 0.000 -2.673 0.000) 2.673 5.590 ( 0.000 -2.123 0.000) 2.123 5.615 ( 0.000 -3.987 0.000) 3.987 5.639 ( 0.000 -3.558 0.000) 3.558 5.791 ( 0.000 2.774 0.000) 2.774 5.918 ( 0.000 -7.041 0.000) 7.041 6.010 ( 0.000 -7.893 0.000) 7.893 6.137 ( 0.000 -9.460 0.000) 9.460 12.361 ( 0.000 14.353 0.000) 14.353 12.447 ( 0.000 10.149 0.000) 10.149 12.564 ( 0.000 11.549 0.000) 11.549 13.653 ( 0.000 -0.563 0.000) 0.563 14.117 ( 0.000 4.963 0.000) 4.963 14.170 ( 0.000 -1.348 0.000) 1.348 14.634 ( 0.000 -5.616 0.000) 5.616 14.881 ( 0.000 -10.511 0.000) 10.511 16.476 ( 0.000 -5.690 0.000) 5.690 16.660 ( 0.000 -7.133 0.000) 7.133 16.928 ( 0.000 -7.008 0.000) 7.008 17.451 ( 0.000 -13.969 0.000) 13.969 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 14.860 13.567 0.000) 20.122 0.593 ( 10.605 17.524 0.000) 20.483 1.028 ( 17.658 28.642 0.000) 33.648 1.094 ( -8.835 16.138 0.000) 18.398 1.097 ( -5.266 2.072 0.000) 5.658 1.234 ( 5.245 3.174 0.000) 6.131 1.374 ( -1.987 4.275 0.000) 4.714 1.531 ( -2.820 14.987 0.000) 15.250 1.553 ( -1.598 10.940 0.000) 11.057 1.654 ( 3.495 3.062 0.000) 4.647 1.751 ( 2.120 1.593 0.000) 2.652 1.853 ( -7.777 -3.569 0.000) 8.557 1.876 ( 1.911 1.565 0.000) 2.470 1.955 ( -2.168 -0.923 0.000) 2.357 2.126 ( 1.873 -2.890 0.000) 3.444 2.218 ( -4.621 4.560 0.000) 6.492 2.337 ( 1.596 8.053 0.000) 8.209 2.422 ( 0.318 9.960 0.000) 9.965 2.462 ( -1.841 6.181 0.000) 6.450 2.470 ( -1.726 2.982 0.000) 3.445 2.673 ( 2.915 0.120 0.000) 2.917 2.721 ( 0.562 -1.005 0.000) 1.152 2.956 ( 0.148 10.879 0.000) 10.880 2.974 ( -1.427 10.484 0.000) 10.580 3.016 ( 3.174 0.406 0.000) 3.200 3.050 ( 2.687 4.906 0.000) 5.594 3.072 ( 1.108 4.392 0.000) 4.529 3.120 ( -2.507 5.448 0.000) 5.997 3.213 ( -2.338 -0.609 0.000) 2.416 3.259 ( -4.807 -2.604 0.000) 5.467 3.277 ( 3.936 2.402 0.000) 4.611 3.294 ( -2.825 -0.963 0.000) 2.984 3.328 ( -8.110 -1.657 0.000) 8.277 3.588 ( 1.270 -2.045 0.000) 2.407 3.650 ( 1.949 -2.863 0.000) 3.463 3.665 ( -10.206 -2.009 0.000) 10.402 3.858 ( 1.011 8.328 0.000) 8.390 3.883 ( 1.926 8.370 0.000) 8.589 3.900 ( 1.463 2.773 0.000) 3.135 3.929 ( 0.558 10.182 0.000) 10.197 3.929 ( -0.295 5.457 0.000) 5.465 3.981 ( 0.829 -0.570 0.000) 1.006 4.033 ( 3.486 -1.885 0.000) 3.963 4.035 ( 3.244 -3.612 0.000) 4.855 4.148 ( 2.199 -1.325 0.000) 2.568 4.172 ( 2.347 1.239 0.000) 2.654 4.216 ( 4.879 6.047 0.000) 7.770 4.334 ( 0.227 4.600 0.000) 4.606 4.340 ( -1.220 7.881 0.000) 7.975 4.434 ( -0.102 5.439 0.000) 5.440 4.446 ( 4.050 -1.042 0.000) 4.182 4.497 ( -3.945 0.048 0.000) 3.945 4.561 ( -3.392 1.903 0.000) 3.889 4.607 ( -2.164 0.544 0.000) 2.232 4.671 ( 2.003 6.587 0.000) 6.885 4.801 ( -3.090 7.208 0.000) 7.843 4.803 ( 0.614 1.844 0.000) 1.943 4.870 ( 2.408 1.330 0.000) 2.751 4.903 ( -8.157 12.065 0.000) 14.564 4.957 ( -0.608 -0.975 0.000) 1.149 5.192 ( -2.249 0.093 0.000) 2.251 5.210 ( -3.850 -3.608 0.000) 5.276 5.288 ( 0.419 -1.144 0.000) 1.218 5.324 ( -0.659 -2.998 0.000) 3.070 5.426 ( 5.487 -3.026 0.000) 6.266 5.598 ( -1.578 -3.615 0.000) 3.944 5.609 ( 2.043 -2.560 0.000) 3.275 5.665 ( 1.629 -4.140 0.000) 4.449 5.783 ( -0.222 -2.746 0.000) 2.755 5.855 ( -4.632 -5.885 0.000) 7.489 6.057 ( 3.389 -9.167 0.000) 9.774 6.165 ( -0.083 -12.435 0.000) 12.435 12.391 ( 2.864 14.932 0.000) 15.204 12.472 ( 2.528 12.329 0.000) 12.585 12.536 ( -2.587 11.019 0.000) 11.319 12.885 ( -27.839 37.385 0.000) 46.611 14.151 ( 8.642 -2.591 0.000) 9.022 14.554 ( -7.357 -5.467 0.000) 9.166 14.775 ( 15.139 -20.705 0.000) 25.649 14.898 ( 1.221 -10.879 0.000) 10.948 16.560 ( 4.675 -10.421 0.000) 11.421 16.651 ( -0.858 -7.613 0.000) 7.661 16.994 ( 6.360 -7.889 0.000) 10.133 17.363 ( -8.045 -12.730 0.000) 15.059 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.835 11.447 0.000) 11.477 0.793 ( 0.835 11.447 0.000) 11.477 0.936 ( -0.601 13.286 0.000) 13.300 0.936 ( 0.601 13.286 0.000) 13.300 1.324 ( -3.405 4.332 0.000) 5.510 1.324 ( 3.405 4.332 0.000) 5.510 1.480 ( -18.492 9.134 0.000) 20.625 1.480 ( 18.492 9.134 0.000) 20.625 1.527 ( -6.066 10.913 0.000) 12.485 1.527 ( 6.066 10.913 0.000) 12.485 1.755 ( -3.065 1.740 0.000) 3.525 1.755 ( 3.065 1.740 0.000) 3.525 1.933 ( -3.596 -0.654 0.000) 3.655 1.933 ( 3.596 -0.654 0.000) 3.655 2.133 ( -0.980 1.030 0.000) 1.422 2.133 ( 0.980 1.030 0.000) 1.422 2.393 ( -3.135 6.034 0.000) 6.800 2.393 ( 3.135 6.034 0.000) 6.800 2.447 ( -0.360 7.364 0.000) 7.373 2.447 ( 0.360 7.364 0.000) 7.373 2.736 ( -0.917 -0.172 0.000) 0.933 2.736 ( 0.917 -0.172 0.000) 0.933 2.958 ( -0.198 9.957 0.000) 9.959 2.958 ( 0.198 9.957 0.000) 9.959 3.063 ( -1.542 7.097 0.000) 7.262 3.063 ( 1.542 7.097 0.000) 7.262 3.126 ( -1.749 -1.550 0.000) 2.337 3.126 ( 1.749 -1.550 0.000) 2.337 3.138 ( -1.780 0.087 0.000) 1.782 3.138 ( 1.780 0.087 0.000) 1.782 3.253 ( -0.684 -0.178 0.000) 0.707 3.253 ( 0.684 -0.178 0.000) 0.707 3.418 ( -9.930 0.706 0.000) 9.955 3.418 ( 9.930 0.706 0.000) 9.955 3.654 ( -1.424 -2.831 0.000) 3.169 3.654 ( 1.424 -2.831 0.000) 3.169 3.878 ( -0.891 10.863 0.000) 10.899 3.878 ( 0.891 10.863 0.000) 10.899 3.924 ( -0.344 7.989 0.000) 7.997 3.924 ( 0.344 7.989 0.000) 7.997 3.970 ( -2.060 -0.856 0.000) 2.231 3.970 ( 2.060 -0.856 0.000) 2.231 4.069 ( -0.105 -3.173 0.000) 3.175 4.069 ( 0.105 -3.173 0.000) 3.175 4.188 ( -1.209 1.368 0.000) 1.825 4.188 ( 1.209 1.368 0.000) 1.825 4.308 ( -2.118 5.880 0.000) 6.250 4.308 ( 2.118 5.880 0.000) 6.250 4.379 ( -5.281 6.111 0.000) 8.077 4.379 ( 5.281 6.111 0.000) 8.077 4.472 ( -2.366 -0.815 0.000) 2.503 4.472 ( 2.366 -0.815 0.000) 2.503 4.551 ( -3.265 0.893 0.000) 3.385 4.551 ( 3.265 0.893 0.000) 3.385 4.723 ( -3.085 9.086 0.000) 9.595 4.723 ( 3.085 9.086 0.000) 9.595 4.836 ( -2.054 5.426 0.000) 5.802 4.836 ( 2.054 5.426 0.000) 5.802 4.918 ( -2.475 -0.702 0.000) 2.572 4.918 ( 2.475 -0.702 0.000) 2.572 5.164 ( -0.199 -1.055 0.000) 1.074 5.164 ( 0.199 -1.055 0.000) 1.074 5.302 ( -1.067 -2.209 0.000) 2.453 5.302 ( 1.067 -2.209 0.000) 2.453 5.539 ( -4.594 -3.351 0.000) 5.686 5.539 ( 4.594 -3.351 0.000) 5.686 5.664 ( -2.434 -4.105 0.000) 4.773 5.664 ( 2.434 -4.105 0.000) 4.773 5.785 ( -1.137 -4.587 0.000) 4.726 5.785 ( 1.137 -4.587 0.000) 4.726 6.126 ( -3.128 -11.032 0.000) 11.467 6.126 ( 3.128 -11.032 0.000) 11.467 12.467 ( -4.085 12.695 0.000) 13.336 12.467 ( 4.085 12.695 0.000) 13.336 12.566 ( -7.905 23.209 0.000) 24.518 12.566 ( 7.905 23.209 0.000) 24.518 14.362 ( -10.926 -4.372 0.000) 11.768 14.362 ( 10.926 -4.372 0.000) 11.768 14.905 ( -1.359 -13.542 0.000) 13.610 14.905 ( 1.359 -13.542 0.000) 13.610 16.624 ( -1.993 -9.067 0.000) 9.284 16.624 ( 1.993 -9.067 0.000) 9.284 17.168 ( -10.126 -10.161 0.000) 14.345 17.168 ( 10.126 -10.161 0.000) 14.345 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 19.562 0.000) 19.562 0.944 ( 0.000 23.742 0.000) 23.742 1.187 ( 0.000 7.364 0.000) 7.364 1.318 ( 0.000 9.171 0.000) 9.171 1.414 ( 0.000 6.208 0.000) 6.208 1.589 ( 0.000 30.425 0.000) 30.425 1.657 ( 0.000 16.904 0.000) 16.904 1.717 ( 0.000 5.454 0.000) 5.454 1.721 ( 0.000 6.125 0.000) 6.125 1.764 ( 0.000 1.214 0.000) 1.214 1.817 ( 0.000 1.044 0.000) 1.044 1.926 ( 0.000 6.803 0.000) 6.803 1.929 ( 0.000 15.926 0.000) 15.926 2.063 ( 0.000 3.187 0.000) 3.187 2.085 ( 0.000 9.390 0.000) 9.390 2.287 ( 0.000 -1.235 0.000) 1.235 2.495 ( 0.000 6.465 0.000) 6.465 2.605 ( 0.000 5.761 0.000) 5.761 2.626 ( 0.000 8.776 0.000) 8.776 2.639 ( 0.000 10.143 0.000) 10.143 2.663 ( 0.000 3.446 0.000) 3.446 2.715 ( 0.000 1.641 0.000) 1.641 2.941 ( 0.000 -1.730 0.000) 1.730 3.081 ( 0.000 4.711 0.000) 4.711 3.154 ( 0.000 3.406 0.000) 3.406 3.191 ( 0.000 6.805 0.000) 6.805 3.210 ( 0.000 7.372 0.000) 7.372 3.213 ( 0.000 0.054 0.000) 0.054 3.319 ( 0.000 1.907 0.000) 1.907 3.320 ( 0.000 7.818 0.000) 7.818 3.380 ( 0.000 6.746 0.000) 6.746 3.397 ( 0.000 -0.542 0.000) 0.542 3.412 ( 0.000 11.633 0.000) 11.633 3.535 ( 0.000 0.195 0.000) 0.195 3.568 ( 0.000 -1.267 0.000) 1.267 3.714 ( 0.000 -4.254 0.000) 4.254 3.849 ( 0.000 -5.895 0.000) 5.895 3.869 ( 0.000 2.021 0.000) 2.021 3.902 ( 0.000 -0.417 0.000) 0.417 3.915 ( 0.000 -1.486 0.000) 1.486 3.995 ( 0.000 5.509 0.000) 5.509 4.041 ( 0.000 -2.422 0.000) 2.422 4.107 ( 0.000 8.097 0.000) 8.097 4.171 ( 0.000 10.348 0.000) 10.348 4.229 ( 0.000 14.416 0.000) 14.416 4.241 ( 0.000 8.075 0.000) 8.075 4.259 ( 0.000 1.679 0.000) 1.679 4.420 ( 0.000 4.253 0.000) 4.253 4.432 ( 0.000 5.192 0.000) 5.192 4.463 ( 0.000 -1.400 0.000) 1.400 4.524 ( 0.000 7.777 0.000) 7.777 4.577 ( 0.000 3.581 0.000) 3.581 4.662 ( 0.000 3.142 0.000) 3.142 4.686 ( 0.000 6.503 0.000) 6.503 4.721 ( 0.000 1.564 0.000) 1.564 4.879 ( 0.000 5.437 0.000) 5.437 4.882 ( 0.000 3.084 0.000) 3.084 4.893 ( 0.000 -2.064 0.000) 2.064 5.012 ( 0.000 -1.542 0.000) 1.542 5.020 ( 0.000 7.821 0.000) 7.821 5.143 ( 0.000 -7.028 0.000) 7.028 5.203 ( 0.000 -1.032 0.000) 1.032 5.264 ( 0.000 -4.452 0.000) 4.452 5.290 ( 0.000 -3.337 0.000) 3.337 5.301 ( 0.000 1.833 0.000) 1.833 5.514 ( 0.000 -5.724 0.000) 5.724 5.535 ( 0.000 -3.189 0.000) 3.189 5.559 ( 0.000 -4.060 0.000) 4.060 5.748 ( 0.000 -9.098 0.000) 9.098 5.814 ( 0.000 -11.029 0.000) 11.029 5.850 ( 0.000 2.866 0.000) 2.866 5.927 ( 0.000 -10.416 0.000) 10.416 12.689 ( 0.000 16.700 0.000) 16.700 12.693 ( 0.000 13.486 0.000) 13.486 12.808 ( 0.000 11.514 0.000) 11.514 13.575 ( 0.000 -7.192 0.000) 7.192 14.139 ( 0.000 -1.584 0.000) 1.584 14.301 ( 0.000 13.016 0.000) 13.016 14.498 ( 0.000 -7.282 0.000) 7.282 14.611 ( 0.000 -15.660 0.000) 15.660 16.329 ( 0.000 -8.684 0.000) 8.684 16.477 ( 0.000 -10.774 0.000) 10.774 16.738 ( 0.000 -11.825 0.000) 11.825 17.099 ( 0.000 -20.403 0.000) 20.403 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 11.670 15.310 0.000) 19.251 0.991 ( 4.302 21.579 0.000) 22.004 1.209 ( -0.979 8.754 0.000) 8.809 1.341 ( 4.115 8.841 0.000) 9.751 1.366 ( -5.365 11.190 0.000) 12.410 1.490 ( -8.246 5.916 0.000) 10.148 1.539 ( -1.464 15.332 0.000) 15.402 1.742 ( -1.083 2.507 0.000) 2.731 1.803 ( 1.547 8.967 0.000) 9.099 1.810 ( -0.961 3.613 0.000) 3.739 1.843 ( -1.059 18.329 0.000) 18.359 1.844 ( 1.854 8.188 0.000) 8.396 1.953 ( 2.577 8.173 0.000) 8.569 2.029 ( -1.852 5.859 0.000) 6.145 2.137 ( 3.536 5.522 0.000) 6.557 2.280 ( -2.145 5.453 0.000) 5.860 2.511 ( 1.293 7.965 0.000) 8.069 2.582 ( -1.732 6.992 0.000) 7.204 2.586 ( -1.040 6.271 0.000) 6.357 2.638 ( -0.907 8.472 0.000) 8.521 2.720 ( 3.562 5.587 0.000) 6.626 2.724 ( 1.771 2.708 0.000) 3.235 2.983 ( 3.696 -2.201 0.000) 4.302 3.078 ( -0.824 2.999 0.000) 3.110 3.144 ( -4.459 3.132 0.000) 5.449 3.162 ( -0.249 1.911 0.000) 1.927 3.180 ( -2.164 1.074 0.000) 2.416 3.209 ( -0.270 5.769 0.000) 5.776 3.282 ( -5.368 -0.607 0.000) 5.403 3.290 ( -1.718 3.411 0.000) 3.819 3.322 ( -0.800 10.484 0.000) 10.514 3.353 ( -2.105 10.729 0.000) 10.933 3.417 ( 0.698 12.181 0.000) 12.201 3.561 ( -0.148 -1.115 0.000) 1.125 3.610 ( 3.007 -0.946 0.000) 3.152 3.639 ( -5.535 0.314 0.000) 5.544 3.855 ( 1.499 -1.386 0.000) 2.042 3.884 ( 2.389 -5.649 0.000) 6.133 3.930 ( 0.915 -3.001 0.000) 3.137 3.956 ( 1.071 -4.277 0.000) 4.409 4.038 ( 3.425 5.368 0.000) 6.367 4.103 ( 5.532 2.726 0.000) 6.167 4.117 ( 1.014 8.819 0.000) 8.878 4.171 ( -0.267 10.403 0.000) 10.406 4.176 ( -2.504 9.433 0.000) 9.760 4.244 ( 0.177 6.832 0.000) 6.834 4.322 ( 3.856 3.093 0.000) 4.943 4.417 ( -0.196 3.812 0.000) 3.817 4.438 ( -2.360 -1.873 0.000) 3.013 4.475 ( 3.668 4.904 0.000) 6.124 4.496 ( -2.525 5.832 0.000) 6.355 4.580 ( -0.222 5.344 0.000) 5.349 4.645 ( -2.256 6.028 0.000) 6.436 4.649 ( -0.951 4.526 0.000) 4.625 4.765 ( 3.603 2.126 0.000) 4.184 4.863 ( 0.206 6.043 0.000) 6.046 4.878 ( -1.340 -1.261 0.000) 1.840 4.934 ( 2.867 3.511 0.000) 4.533 4.997 ( -3.124 5.643 0.000) 6.450 5.012 ( -0.669 1.289 0.000) 1.453 5.130 ( -0.074 -2.812 0.000) 2.813 5.200 ( -0.575 0.276 0.000) 0.638 5.247 ( -0.614 -4.503 0.000) 4.545 5.267 ( -2.589 -0.144 0.000) 2.593 5.351 ( 4.845 -4.093 0.000) 6.343 5.507 ( -0.970 -5.112 0.000) 5.203 5.545 ( 0.922 -3.611 0.000) 3.727 5.572 ( 0.728 -4.793 0.000) 4.848 5.719 ( -1.933 -6.726 0.000) 6.998 5.786 ( -4.631 2.217 0.000) 5.134 5.837 ( 1.898 -11.976 0.000) 12.125 5.919 ( -1.197 -11.569 0.000) 11.630 12.663 ( 0.719 12.949 0.000) 12.968 12.775 ( -2.963 11.708 0.000) 12.077 12.816 ( 8.734 18.275 0.000) 20.255 13.361 ( -16.546 10.327 0.000) 19.504 14.128 ( 4.108 1.203 0.000) 4.280 14.420 ( -6.456 -7.319 0.000) 9.759 14.496 ( 9.907 -6.540 0.000) 11.871 14.632 ( 0.933 -14.478 0.000) 14.508 16.361 ( 2.727 -9.968 0.000) 10.335 16.462 ( -1.502 -10.918 0.000) 11.021 16.784 ( 4.422 -12.854 0.000) 13.594 17.039 ( -5.473 -18.915 0.000) 19.691 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.548 16.271 0.000) 16.281 1.075 ( 0.548 16.271 0.000) 16.281 1.181 ( -7.222 11.479 0.000) 13.562 1.181 ( 7.222 11.479 0.000) 13.562 1.410 ( -1.414 6.561 0.000) 6.711 1.410 ( 1.414 6.561 0.000) 6.711 1.632 ( -9.732 3.345 0.000) 10.291 1.632 ( 9.732 3.345 0.000) 10.291 1.766 ( -0.691 9.778 0.000) 9.803 1.766 ( 0.691 9.778 0.000) 9.803 1.862 ( -0.296 5.961 0.000) 5.969 1.862 ( 0.296 5.961 0.000) 5.969 2.033 ( -1.695 11.650 0.000) 11.773 2.033 ( 1.695 11.650 0.000) 11.773 2.195 ( -4.192 8.884 0.000) 9.823 2.195 ( 4.192 8.884 0.000) 9.823 2.544 ( -1.889 8.397 0.000) 8.607 2.544 ( 1.889 8.397 0.000) 8.607 2.602 ( -1.988 6.529 0.000) 6.825 2.602 ( 1.988 6.529 0.000) 6.825 2.768 ( -0.393 4.329 0.000) 4.347 2.768 ( 0.393 4.329 0.000) 4.347 3.056 ( -0.277 -0.248 0.000) 0.372 3.056 ( 0.277 -0.248 0.000) 0.372 3.078 ( -3.350 -1.399 0.000) 3.630 3.078 ( 3.350 -1.399 0.000) 3.630 3.195 ( -1.131 4.401 0.000) 4.544 3.195 ( 1.131 4.401 0.000) 4.544 3.258 ( -1.193 1.113 0.000) 1.631 3.258 ( 1.193 1.113 0.000) 1.631 3.320 ( -0.866 15.489 0.000) 15.513 3.320 ( 0.866 15.489 0.000) 15.513 3.472 ( -5.301 5.340 0.000) 7.524 3.472 ( 5.301 5.340 0.000) 7.524 3.625 ( -1.080 0.339 0.000) 1.132 3.625 ( 1.080 0.339 0.000) 1.132 3.895 ( -1.369 -3.086 0.000) 3.376 3.895 ( 1.369 -3.086 0.000) 3.376 3.952 ( -0.992 -6.556 0.000) 6.631 3.952 ( 0.992 -6.556 0.000) 6.631 4.107 ( -3.076 7.784 0.000) 8.370 4.107 ( 3.076 7.784 0.000) 8.370 4.143 ( -1.306 10.138 0.000) 10.222 4.143 ( 1.306 10.138 0.000) 10.222 4.229 ( -2.769 4.738 0.000) 5.488 4.229 ( 2.769 4.738 0.000) 5.488 4.384 ( -2.362 -1.648 0.000) 2.880 4.384 ( 2.362 -1.648 0.000) 2.880 4.436 ( -2.716 4.574 0.000) 5.319 4.436 ( 2.716 4.574 0.000) 5.319 4.549 ( -2.937 5.007 0.000) 5.805 4.549 ( 2.937 5.007 0.000) 5.805 4.630 ( -0.643 7.196 0.000) 7.224 4.630 ( 0.643 7.196 0.000) 7.224 4.844 ( -2.638 -1.131 0.000) 2.870 4.844 ( 2.638 -1.131 0.000) 2.870 4.899 ( -4.466 7.071 0.000) 8.363 4.899 ( 4.466 7.071 0.000) 8.363 4.985 ( -1.982 3.593 0.000) 4.103 4.985 ( 1.982 3.593 0.000) 4.103 5.161 ( -2.664 1.978 0.000) 3.318 5.161 ( 2.664 1.978 0.000) 3.318 5.240 ( -0.040 -4.011 0.000) 4.011 5.240 ( 0.040 -4.011 0.000) 4.011 5.455 ( -4.433 -4.689 0.000) 6.453 5.455 ( 4.433 -4.689 0.000) 6.453 5.567 ( -1.053 -5.143 0.000) 5.250 5.567 ( 1.053 -5.143 0.000) 5.250 5.713 ( -1.907 -1.733 0.000) 2.577 5.713 ( 1.907 -1.733 0.000) 2.577 5.881 ( -2.276 -12.456 0.000) 12.662 5.881 ( 2.276 -12.456 0.000) 12.662 12.707 ( -3.217 12.051 0.000) 12.473 12.707 ( 3.217 12.051 0.000) 12.473 13.044 ( -13.749 19.602 0.000) 23.943 13.044 ( 13.749 19.602 0.000) 23.943 14.267 ( -8.167 -4.283 0.000) 9.222 14.267 ( 8.167 -4.283 0.000) 9.222 14.620 ( -2.758 -13.169 0.000) 13.455 14.620 ( 2.758 -13.169 0.000) 13.455 16.419 ( -2.660 -10.987 0.000) 11.305 16.419 ( 2.660 -10.987 0.000) 11.305 16.905 ( -7.029 -15.677 0.000) 17.180 16.905 ( 7.029 -15.677 0.000) 17.180 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 18.454 0.000) 18.454 1.366 ( 0.000 10.548 0.000) 10.548 1.398 ( 0.000 22.052 0.000) 22.052 1.547 ( 0.000 13.310 0.000) 13.310 1.561 ( 0.000 8.484 0.000) 8.484 1.763 ( 0.000 1.681 0.000) 1.681 1.771 ( 0.000 1.157 0.000) 1.157 1.856 ( 0.000 6.752 0.000) 6.752 1.866 ( 0.000 8.319 0.000) 8.319 1.905 ( 0.000 5.421 0.000) 5.421 2.011 ( 0.000 10.659 0.000) 10.659 2.055 ( 0.000 5.661 0.000) 5.661 2.176 ( 0.000 8.707 0.000) 8.707 2.252 ( 0.000 5.170 0.000) 5.170 2.286 ( 0.000 1.933 0.000) 1.933 2.380 ( 0.000 24.242 0.000) 24.242 2.552 ( 0.000 1.037 0.000) 1.037 2.653 ( 0.000 0.179 0.000) 0.179 2.753 ( 0.000 3.721 0.000) 3.721 2.784 ( 0.000 3.433 0.000) 3.433 2.806 ( 0.000 8.606 0.000) 8.606 2.843 ( 0.000 9.957 0.000) 9.957 2.923 ( 0.000 0.705 0.000) 0.705 3.167 ( 0.000 2.765 0.000) 2.765 3.199 ( 0.000 -2.248 0.000) 2.248 3.235 ( 0.000 4.059 0.000) 4.059 3.260 ( 0.000 4.732 0.000) 4.732 3.285 ( 0.000 -4.777 0.000) 4.777 3.298 ( 0.000 1.984 0.000) 1.984 3.389 ( 0.000 -2.305 0.000) 2.305 3.411 ( 0.000 5.936 0.000) 5.936 3.481 ( 0.000 0.641 0.000) 0.641 3.531 ( 0.000 -2.161 0.000) 2.161 3.632 ( 0.000 6.795 0.000) 6.795 3.668 ( 0.000 7.119 0.000) 7.119 3.737 ( 0.000 9.351 0.000) 9.351 3.754 ( 0.000 -3.161 0.000) 3.161 3.881 ( 0.000 -1.723 0.000) 1.723 3.917 ( 0.000 3.051 0.000) 3.051 3.941 ( 0.000 3.822 0.000) 3.822 4.015 ( 0.000 1.006 0.000) 1.006 4.086 ( 0.000 4.234 0.000) 4.234 4.243 ( 0.000 -1.984 0.000) 1.984 4.259 ( 0.000 6.663 0.000) 6.663 4.350 ( 0.000 8.701 0.000) 8.701 4.420 ( 0.000 -2.298 0.000) 2.298 4.426 ( 0.000 9.586 0.000) 9.586 4.487 ( 0.000 10.024 0.000) 10.024 4.522 ( 0.000 7.765 0.000) 7.765 4.538 ( 0.000 3.919 0.000) 3.919 4.619 ( 0.000 1.827 0.000) 1.827 4.633 ( 0.000 2.500 0.000) 2.500 4.759 ( 0.000 5.693 0.000) 5.693 4.770 ( 0.000 4.160 0.000) 4.160 4.827 ( 0.000 -3.108 0.000) 3.108 4.835 ( 0.000 7.508 0.000) 7.508 4.908 ( 0.000 -0.630 0.000) 0.630 4.992 ( 0.000 5.062 0.000) 5.062 5.014 ( 0.000 2.403 0.000) 2.403 5.016 ( 0.000 -5.216 0.000) 5.216 5.175 ( 0.000 -2.097 0.000) 2.097 5.179 ( 0.000 -2.381 0.000) 2.381 5.207 ( 0.000 7.702 0.000) 7.702 5.235 ( 0.000 -1.848 0.000) 1.848 5.351 ( 0.000 2.136 0.000) 2.136 5.418 ( 0.000 -2.982 0.000) 2.982 5.473 ( 0.000 -2.946 0.000) 2.946 5.482 ( 0.000 -4.208 0.000) 4.208 5.610 ( 0.000 -8.764 0.000) 8.764 5.616 ( 0.000 -2.838 0.000) 2.838 5.759 ( 0.000 -6.435 0.000) 6.435 5.893 ( 0.000 1.338 0.000) 1.338 12.936 ( 0.000 10.333 0.000) 10.333 12.956 ( 0.000 9.427 0.000) 9.427 12.988 ( 0.000 6.778 0.000) 6.778 13.397 ( 0.000 -10.122 0.000) 10.122 14.116 ( 0.000 -0.484 0.000) 0.484 14.312 ( 0.000 -13.470 0.000) 13.470 14.380 ( 0.000 -4.002 0.000) 4.002 14.580 ( 0.000 14.057 0.000) 14.057 16.151 ( 0.000 -9.062 0.000) 9.062 16.253 ( 0.000 -11.642 0.000) 11.642 16.479 ( 0.000 -14.110 0.000) 14.110 16.686 ( 0.000 -20.759 0.000) 20.759 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 6.460 15.804 0.000) 17.074 1.406 ( 3.192 10.663 0.000) 11.131 1.415 ( 1.355 20.854 0.000) 20.898 1.561 ( -0.608 7.439 0.000) 7.464 1.562 ( 1.659 13.084 0.000) 13.189 1.617 ( -10.593 9.209 0.000) 14.036 1.755 ( -6.246 9.859 0.000) 11.671 1.777 ( -0.659 2.368 0.000) 2.458 1.828 ( 0.294 1.131 0.000) 1.169 1.911 ( -1.463 3.202 0.000) 3.521 2.007 ( -4.102 4.345 0.000) 5.975 2.035 ( -9.152 4.060 0.000) 10.013 2.134 ( 6.164 7.655 0.000) 9.828 2.225 ( 3.004 9.298 0.000) 9.771 2.433 ( 4.078 21.551 0.000) 21.933 2.451 ( 6.128 8.745 0.000) 10.678 2.592 ( 3.129 1.635 0.000) 3.530 2.662 ( 0.731 1.621 0.000) 1.778 2.734 ( -0.561 7.268 0.000) 7.289 2.769 ( -1.644 5.476 0.000) 5.717 2.843 ( 2.398 5.296 0.000) 5.814 2.846 ( 1.009 6.855 0.000) 6.929 2.954 ( 2.807 0.457 0.000) 2.844 3.138 ( -2.775 3.312 0.000) 4.321 3.145 ( -4.369 -1.034 0.000) 4.490 3.150 ( -6.636 -2.563 0.000) 7.114 3.232 ( -0.538 3.145 0.000) 3.190 3.277 ( -1.981 1.915 0.000) 2.755 3.302 ( 0.286 4.305 0.000) 4.314 3.348 ( -2.689 2.768 0.000) 3.859 3.435 ( 3.250 -1.373 0.000) 3.528 3.526 ( -0.610 0.152 0.000) 0.629 3.576 ( 5.561 5.824 0.000) 8.052 3.650 ( 1.742 4.544 0.000) 4.866 3.686 ( 0.810 9.319 0.000) 9.354 3.723 ( -1.196 5.774 0.000) 5.896 3.767 ( 1.255 -0.988 0.000) 1.597 3.866 ( -2.810 3.932 0.000) 4.833 3.875 ( -0.621 -2.232 0.000) 2.317 3.891 ( -2.978 -0.496 0.000) 3.019 4.115 ( 2.561 2.555 0.000) 3.617 4.122 ( 6.410 -0.164 0.000) 6.413 4.231 ( -0.760 -2.554 0.000) 2.665 4.279 ( 1.842 6.854 0.000) 7.097 4.358 ( 0.186 9.549 0.000) 9.550 4.377 ( -3.152 0.485 0.000) 3.189 4.432 ( 0.022 6.843 0.000) 6.843 4.474 ( -1.246 9.215 0.000) 9.299 4.512 ( -0.558 6.892 0.000) 6.914 4.552 ( 1.475 2.447 0.000) 2.857 4.574 ( -2.835 3.210 0.000) 4.282 4.641 ( -0.783 0.740 0.000) 1.077 4.767 ( 0.898 6.046 0.000) 6.112 4.767 ( 0.329 6.162 0.000) 6.171 4.848 ( 0.997 5.862 0.000) 5.946 4.854 ( 1.691 -0.172 0.000) 1.700 4.943 ( 2.731 -0.051 0.000) 2.732 4.994 ( 0.096 3.657 0.000) 3.658 4.995 ( -1.002 -1.924 0.000) 2.169 5.023 ( -0.226 -0.075 0.000) 0.238 5.158 ( -1.039 -2.860 0.000) 3.043 5.170 ( -0.509 -2.790 0.000) 2.836 5.222 ( 1.321 7.227 0.000) 7.347 5.282 ( 3.904 -2.370 0.000) 4.567 5.318 ( -2.861 4.415 0.000) 5.261 5.417 ( -0.331 -3.560 0.000) 3.576 5.476 ( -0.698 -4.979 0.000) 5.027 5.476 ( 0.195 -3.171 0.000) 3.177 5.622 ( 1.421 -8.658 0.000) 8.774 5.642 ( 2.659 -0.957 0.000) 2.826 5.732 ( -2.518 -7.128 0.000) 7.560 5.835 ( -5.107 2.056 0.000) 5.505 12.894 ( -0.317 9.924 0.000) 9.929 12.967 ( -2.013 7.591 0.000) 7.853 13.084 ( 8.242 7.778 0.000) 11.333 13.364 ( -3.476 -6.560 0.000) 7.424 14.139 ( 2.177 -1.129 0.000) 2.452 14.268 ( -3.309 -8.850 0.000) 9.449 14.414 ( 2.482 -5.189 0.000) 5.752 14.543 ( -3.242 9.449 0.000) 9.990 16.167 ( 1.483 -9.623 0.000) 9.737 16.239 ( -1.340 -11.399 0.000) 11.477 16.506 ( 2.580 -14.963 0.000) 15.184 16.653 ( -3.105 -19.665 0.000) 19.908 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -10.962 10.982 0.000) 15.517 1.357 ( 10.962 10.982 0.000) 15.517 1.442 ( -0.071 15.599 0.000) 15.599 1.442 ( 0.071 15.599 0.000) 15.599 1.599 ( -0.639 11.781 0.000) 11.799 1.599 ( 0.639 11.781 0.000) 11.799 1.704 ( -3.679 5.185 0.000) 6.357 1.704 ( 3.679 5.185 0.000) 6.357 1.863 ( -2.684 2.069 0.000) 3.389 1.863 ( 2.684 2.069 0.000) 3.389 1.948 ( -0.578 3.425 0.000) 3.473 1.948 ( 0.578 3.425 0.000) 3.473 2.229 ( -2.626 8.151 0.000) 8.564 2.229 ( 2.626 8.151 0.000) 8.564 2.500 ( -1.286 16.086 0.000) 16.137 2.500 ( 1.286 16.086 0.000) 16.137 2.651 ( -2.272 2.207 0.000) 3.168 2.651 ( 2.272 2.207 0.000) 3.168 2.739 ( -0.880 7.854 0.000) 7.903 2.739 ( 0.880 7.854 0.000) 7.903 2.872 ( -0.345 4.237 0.000) 4.251 2.872 ( 0.345 4.237 0.000) 4.251 3.029 ( -4.529 -1.243 0.000) 4.696 3.029 ( 4.529 -1.243 0.000) 4.696 3.090 ( -0.544 2.456 0.000) 2.516 3.090 ( 0.544 2.456 0.000) 2.516 3.238 ( -1.334 1.001 0.000) 1.667 3.238 ( 1.334 1.001 0.000) 1.667 3.313 ( -1.009 4.378 0.000) 4.493 3.313 ( 1.009 4.378 0.000) 4.493 3.495 ( -2.387 1.173 0.000) 2.660 3.495 ( 2.387 1.173 0.000) 2.660 3.664 ( -2.456 10.838 0.000) 11.113 3.664 ( 2.456 10.838 0.000) 11.113 3.694 ( -1.579 3.971 0.000) 4.273 3.694 ( 1.579 3.971 0.000) 4.273 3.814 ( -3.548 -1.416 0.000) 3.820 3.814 ( 3.548 -1.416 0.000) 3.820 3.856 ( -0.887 -1.640 0.000) 1.864 3.856 ( 0.887 -1.640 0.000) 1.864 4.168 ( -1.912 -0.423 0.000) 1.958 4.168 ( 1.912 -0.423 0.000) 1.958 4.277 ( -4.353 -1.869 0.000) 4.738 4.277 ( 4.353 -1.869 0.000) 4.738 4.340 ( -1.432 9.159 0.000) 9.270 4.340 ( 1.432 9.159 0.000) 9.270 4.442 ( -1.274 7.709 0.000) 7.814 4.442 ( 1.274 7.709 0.000) 7.814 4.523 ( -1.774 5.570 0.000) 5.846 4.523 ( 1.774 5.570 0.000) 5.846 4.600 ( -2.815 0.474 0.000) 2.855 4.600 ( 2.815 0.474 0.000) 2.855 4.777 ( -0.180 6.786 0.000) 6.788 4.777 ( 0.180 6.786 0.000) 6.788 4.866 ( -0.514 3.381 0.000) 3.420 4.866 ( 0.514 3.381 0.000) 3.420 4.988 ( -0.088 2.088 0.000) 2.089 4.988 ( 0.088 2.088 0.000) 2.089 4.998 ( -1.757 -0.991 0.000) 2.018 4.998 ( 1.757 -0.991 0.000) 2.018 5.155 ( -0.677 -3.963 0.000) 4.021 5.155 ( 0.677 -3.963 0.000) 4.021 5.260 ( -2.494 6.722 0.000) 7.169 5.260 ( 2.494 6.722 0.000) 7.169 5.371 ( -4.129 -3.518 0.000) 5.424 5.371 ( 4.129 -3.518 0.000) 5.424 5.474 ( -0.379 -4.001 0.000) 4.019 5.474 ( 0.379 -4.001 0.000) 4.019 5.670 ( -3.160 -8.401 0.000) 8.975 5.670 ( 3.160 -8.401 0.000) 8.975 5.723 ( -5.203 1.855 0.000) 5.524 5.723 ( 5.203 1.855 0.000) 5.524 12.919 ( -2.299 9.017 0.000) 9.305 12.919 ( 2.299 9.017 0.000) 9.305 13.251 ( -7.480 1.638 0.000) 7.658 13.251 ( 7.480 1.638 0.000) 7.658 14.198 ( -3.408 -4.020 0.000) 5.270 14.198 ( 3.408 -4.020 0.000) 5.270 14.472 ( -3.324 0.112 0.000) 3.326 14.472 ( 3.324 0.112 0.000) 3.326 16.204 ( -1.977 -10.664 0.000) 10.845 16.204 ( 1.977 -10.664 0.000) 10.845 16.576 ( -4.058 -17.196 0.000) 17.669 16.576 ( 4.058 -17.196 0.000) 17.669 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 0.000 15.415 0.000) 15.415 1.587 ( 0.000 11.274 0.000) 11.274 1.715 ( 0.000 5.747 0.000) 5.747 1.775 ( 0.000 10.831 0.000) 10.831 1.814 ( 0.000 12.978 0.000) 12.978 1.817 ( 0.000 4.473 0.000) 4.473 1.848 ( 0.000 11.800 0.000) 11.800 1.963 ( 0.000 1.708 0.000) 1.708 1.994 ( 0.000 6.810 0.000) 6.810 2.028 ( 0.000 7.261 0.000) 7.261 2.138 ( 0.000 3.655 0.000) 3.655 2.173 ( 0.000 5.740 0.000) 5.740 2.277 ( 0.000 -1.513 0.000) 1.513 2.304 ( 0.000 5.822 0.000) 5.822 2.356 ( 0.000 4.014 0.000) 4.014 2.564 ( 0.000 -0.009 0.000) 0.009 2.643 ( 0.000 -0.961 0.000) 0.961 2.773 ( 0.000 12.866 0.000) 12.866 2.777 ( 0.000 -0.851 0.000) 0.851 2.788 ( 0.000 -0.818 0.000) 0.818 2.917 ( 0.000 0.710 0.000) 0.710 2.952 ( 0.000 1.004 0.000) 1.004 3.040 ( 0.000 7.834 0.000) 7.834 3.141 ( 0.000 -2.262 0.000) 2.262 3.148 ( 0.000 -5.238 0.000) 5.238 3.170 ( 0.000 -1.717 0.000) 1.717 3.293 ( 0.000 -2.683 0.000) 2.683 3.363 ( 0.000 4.794 0.000) 4.794 3.384 ( 0.000 6.919 0.000) 6.919 3.397 ( 0.000 4.121 0.000) 4.121 3.424 ( 0.000 -3.872 0.000) 3.872 3.504 ( 0.000 3.705 0.000) 3.705 3.551 ( 0.000 5.240 0.000) 5.240 3.714 ( 0.000 -1.352 0.000) 1.352 3.728 ( 0.000 1.883 0.000) 1.883 3.752 ( 0.000 4.756 0.000) 4.756 3.807 ( 0.000 -2.720 0.000) 2.720 3.932 ( 0.000 -1.065 0.000) 1.065 3.968 ( 0.000 -0.967 0.000) 0.967 3.987 ( 0.000 10.087 0.000) 10.087 4.131 ( 0.000 7.828 0.000) 7.828 4.163 ( 0.000 3.170 0.000) 3.170 4.209 ( 0.000 -0.939 0.000) 0.939 4.336 ( 0.000 0.431 0.000) 0.431 4.407 ( 0.000 2.079 0.000) 2.079 4.532 ( 0.000 9.099 0.000) 9.099 4.577 ( 0.000 3.797 0.000) 3.797 4.601 ( 0.000 3.285 0.000) 3.285 4.635 ( 0.000 6.720 0.000) 6.720 4.648 ( 0.000 3.658 0.000) 3.658 4.688 ( 0.000 3.167 0.000) 3.167 4.709 ( 0.000 8.512 0.000) 8.512 4.793 ( 0.000 -0.350 0.000) 0.350 4.855 ( 0.000 2.706 0.000) 2.706 4.863 ( 0.000 -2.866 0.000) 2.866 4.864 ( 0.000 4.780 0.000) 4.780 4.958 ( 0.000 0.303 0.000) 0.303 4.965 ( 0.000 5.326 0.000) 5.326 5.052 ( 0.000 0.066 0.000) 0.066 5.057 ( 0.000 1.882 0.000) 1.882 5.138 ( 0.000 0.003 0.000) 0.003 5.197 ( 0.000 4.783 0.000) 4.783 5.226 ( 0.000 0.984 0.000) 0.984 5.322 ( 0.000 3.512 0.000) 3.512 5.347 ( 0.000 -0.630 0.000) 0.630 5.379 ( 0.000 -3.872 0.000) 3.872 5.408 ( 0.000 -2.580 0.000) 2.580 5.425 ( 0.000 -1.831 0.000) 1.831 5.524 ( 0.000 0.642 0.000) 0.642 5.618 ( 0.000 1.447 0.000) 1.447 5.660 ( 0.000 -4.195 0.000) 4.195 5.897 ( 0.000 -1.121 0.000) 1.121 13.055 ( 0.000 1.282 0.000) 1.282 13.078 ( 0.000 3.674 0.000) 3.674 13.082 ( 0.000 2.812 0.000) 2.812 13.204 ( 0.000 -8.864 0.000) 8.864 14.120 ( 0.000 -5.165 0.000) 5.165 14.139 ( 0.000 3.542 0.000) 3.542 14.347 ( 0.000 0.269 0.000) 0.269 14.819 ( 0.000 9.430 0.000) 9.430 15.980 ( 0.000 -8.041 0.000) 8.041 16.029 ( 0.000 -10.856 0.000) 10.856 16.193 ( 0.000 -14.624 0.000) 14.624 16.296 ( 0.000 -18.549 0.000) 18.549 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 2.645 13.835 0.000) 14.086 1.616 ( 2.806 10.318 0.000) 10.693 1.686 ( -4.180 6.156 0.000) 7.441 1.751 ( -2.313 7.769 0.000) 8.106 1.821 ( 0.587 11.469 0.000) 11.484 1.839 ( -0.365 14.300 0.000) 14.304 1.848 ( 2.412 4.798 0.000) 5.370 1.887 ( -4.107 7.317 0.000) 8.391 1.919 ( -3.619 5.435 0.000) 6.529 1.990 ( -3.177 6.452 0.000) 7.192 2.065 ( -7.442 0.553 0.000) 7.463 2.095 ( -5.169 4.836 0.000) 7.079 2.281 ( 6.160 6.360 0.000) 8.854 2.361 ( 2.670 5.832 0.000) 6.414 2.561 ( 9.801 2.631 0.000) 10.148 2.608 ( 3.737 -0.084 0.000) 3.738 2.648 ( 0.839 0.300 0.000) 0.891 2.788 ( 0.001 5.596 0.000) 5.596 2.795 ( 1.378 -0.833 0.000) 1.611 2.797 ( 0.299 2.457 0.000) 2.475 2.934 ( -0.227 1.412 0.000) 1.430 2.936 ( 1.978 2.657 0.000) 3.312 3.049 ( -0.051 6.897 0.000) 6.898 3.066 ( -4.867 -4.806 0.000) 6.840 3.125 ( -0.619 0.106 0.000) 0.628 3.186 ( -0.771 0.224 0.000) 0.803 3.296 ( -3.645 3.129 0.000) 4.804 3.297 ( -1.120 -0.365 0.000) 1.178 3.372 ( -0.887 -0.896 0.000) 1.261 3.390 ( 0.890 3.546 0.000) 3.656 3.456 ( 2.794 5.193 0.000) 5.897 3.554 ( -0.223 3.163 0.000) 3.171 3.573 ( 3.090 -1.407 0.000) 3.395 3.695 ( -2.516 0.788 0.000) 2.637 3.724 ( 2.265 1.287 0.000) 2.605 3.779 ( 1.756 3.576 0.000) 3.984 3.820 ( 0.991 -2.137 0.000) 2.356 3.897 ( -2.286 0.813 0.000) 2.426 3.984 ( -0.249 10.474 0.000) 10.477 4.013 ( 1.145 3.342 0.000) 3.533 4.116 ( 0.346 2.681 0.000) 2.703 4.141 ( -1.385 0.123 0.000) 1.391 4.175 ( -2.197 -2.231 0.000) 3.131 4.302 ( -3.643 -2.622 0.000) 4.488 4.437 ( 2.932 5.472 0.000) 6.208 4.538 ( -0.292 7.607 0.000) 7.612 4.583 ( 0.479 5.662 0.000) 5.682 4.595 ( -0.159 4.410 0.000) 4.413 4.626 ( -0.577 6.370 0.000) 6.396 4.630 ( -0.865 3.331 0.000) 3.441 4.678 ( -1.065 3.954 0.000) 4.095 4.689 ( -1.773 8.280 0.000) 8.467 4.823 ( 2.302 0.001 0.000) 2.302 4.870 ( 0.331 2.880 0.000) 2.898 4.904 ( 3.935 3.766 0.000) 5.446 4.906 ( 3.669 -1.079 0.000) 3.824 4.959 ( -0.481 5.036 0.000) 5.059 4.960 ( 0.367 -0.055 0.000) 0.371 5.042 ( -1.580 1.271 0.000) 2.027 5.050 ( -0.387 1.817 0.000) 1.858 5.123 ( -1.335 -1.337 0.000) 1.889 5.157 ( -2.553 3.271 0.000) 4.149 5.264 ( 2.567 0.975 0.000) 2.746 5.339 ( 1.558 3.741 0.000) 4.052 5.364 ( -1.490 -2.908 0.000) 3.268 5.371 ( 1.994 -0.016 0.000) 1.994 5.410 ( -0.135 -0.821 0.000) 0.832 5.426 ( 0.008 -1.785 0.000) 1.785 5.513 ( -0.149 -1.333 0.000) 1.342 5.626 ( -3.209 -4.208 0.000) 5.292 5.660 ( 3.705 1.245 0.000) 3.908 5.853 ( -4.001 -0.462 0.000) 4.028 13.038 ( -0.031 4.295 0.000) 4.295 13.075 ( -0.747 3.340 0.000) 3.422 13.132 ( 3.288 -1.506 0.000) 3.616 13.203 ( -0.244 -8.306 0.000) 8.309 14.121 ( 0.094 -4.273 0.000) 4.274 14.134 ( -0.438 1.968 0.000) 2.016 14.408 ( 5.846 2.508 0.000) 6.361 14.743 ( -7.032 8.852 0.000) 11.305 15.987 ( 0.632 -8.464 0.000) 8.488 16.021 ( -0.693 -10.459 0.000) 10.482 16.206 ( 1.275 -15.130 0.000) 15.184 16.279 ( -1.542 -17.911 0.000) 17.977 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -6.215 9.751 0.000) 11.563 1.558 ( 6.215 9.751 0.000) 11.563 1.690 ( -3.962 8.444 0.000) 9.327 1.690 ( 3.962 8.444 0.000) 9.327 1.834 ( -0.708 5.693 0.000) 5.737 1.834 ( 0.708 5.693 0.000) 5.737 1.858 ( -1.684 13.447 0.000) 13.552 1.858 ( 1.684 13.447 0.000) 13.552 1.917 ( -3.674 5.979 0.000) 7.018 1.917 ( 3.674 5.979 0.000) 7.018 2.014 ( -1.918 3.611 0.000) 4.089 2.014 ( 1.918 3.611 0.000) 4.089 2.368 ( -2.079 6.240 0.000) 6.578 2.368 ( 2.079 6.240 0.000) 6.578 2.657 ( -0.925 -0.204 0.000) 0.947 2.657 ( 0.925 -0.204 0.000) 0.947 2.724 ( -5.952 5.334 0.000) 7.993 2.724 ( 5.952 5.334 0.000) 7.993 2.806 ( -0.524 -1.119 0.000) 1.235 2.806 ( 0.524 -1.119 0.000) 1.235 2.956 ( -1.405 2.060 0.000) 2.494 2.956 ( 1.405 2.060 0.000) 2.494 3.026 ( -1.740 2.188 0.000) 2.796 3.026 ( 1.740 2.188 0.000) 2.796 3.144 ( -2.474 1.740 0.000) 3.025 3.144 ( 2.474 1.740 0.000) 3.025 3.263 ( -0.630 1.725 0.000) 1.836 3.263 ( 0.630 1.725 0.000) 1.836 3.390 ( -1.071 1.486 0.000) 1.832 3.390 ( 1.071 1.486 0.000) 1.832 3.514 ( -3.007 2.017 0.000) 3.621 3.514 ( 3.007 2.017 0.000) 3.621 3.634 ( -3.262 -1.606 0.000) 3.636 3.634 ( 3.262 -1.606 0.000) 3.636 3.792 ( -1.957 3.392 0.000) 3.916 3.792 ( 1.957 3.392 0.000) 3.916 3.844 ( -2.037 0.376 0.000) 2.072 3.844 ( 2.037 0.376 0.000) 2.072 3.989 ( -1.248 9.279 0.000) 9.362 3.989 ( 1.248 9.279 0.000) 9.362 4.129 ( -0.329 -1.907 0.000) 1.935 4.129 ( 0.329 -1.907 0.000) 1.935 4.207 ( -5.117 -4.366 0.000) 6.727 4.207 ( 5.117 -4.366 0.000) 6.727 4.501 ( -2.936 6.407 0.000) 7.048 4.501 ( 2.936 6.407 0.000) 7.048 4.592 ( -0.396 7.263 0.000) 7.274 4.592 ( 0.396 7.263 0.000) 7.274 4.627 ( -0.094 3.508 0.000) 3.509 4.627 ( 0.094 3.508 0.000) 3.509 4.659 ( -0.149 6.695 0.000) 6.697 4.659 ( 0.149 6.695 0.000) 6.697 4.862 ( -1.275 1.040 0.000) 1.646 4.862 ( 1.275 1.040 0.000) 1.646 4.949 ( -0.467 5.009 0.000) 5.031 4.949 ( 0.467 5.009 0.000) 5.031 4.982 ( -2.477 0.383 0.000) 2.506 4.982 ( 2.477 0.383 0.000) 2.506 5.015 ( -2.532 0.744 0.000) 2.639 5.015 ( 2.532 0.744 0.000) 2.639 5.115 ( -1.139 0.582 0.000) 1.279 5.115 ( 1.139 0.582 0.000) 1.279 5.320 ( -2.738 -1.035 0.000) 2.928 5.320 ( 2.738 -1.035 0.000) 2.928 5.378 ( -1.867 3.916 0.000) 4.338 5.378 ( 1.867 3.916 0.000) 4.338 5.417 ( -1.065 -1.771 0.000) 2.067 5.417 ( 1.065 -1.771 0.000) 2.067 5.550 ( -3.569 -4.029 0.000) 5.382 5.550 ( 3.569 -4.029 0.000) 5.382 5.754 ( -5.274 0.641 0.000) 5.313 5.754 ( 5.274 0.641 0.000) 5.313 13.054 ( -1.213 4.366 0.000) 4.531 13.054 ( 1.213 4.366 0.000) 4.531 13.185 ( -1.709 -6.002 0.000) 6.241 13.185 ( 1.709 -6.002 0.000) 6.241 14.125 ( -0.343 -1.480 0.000) 1.519 14.125 ( 0.343 -1.480 0.000) 1.519 14.568 ( -9.271 6.506 0.000) 11.326 14.568 ( 9.271 6.506 0.000) 11.326 16.004 ( -0.939 -9.476 0.000) 9.522 16.004 ( 0.939 -9.476 0.000) 9.522 16.241 ( -2.027 -16.455 0.000) 16.579 16.241 ( 2.027 -16.455 0.000) 16.579 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 0.000 11.322 0.000) 11.322 1.782 ( 0.000 2.330 0.000) 2.330 1.787 ( 0.000 8.455 0.000) 8.455 1.872 ( 0.000 2.966 0.000) 2.966 1.936 ( 0.000 6.038 0.000) 6.038 1.991 ( 0.000 1.280 0.000) 1.280 2.019 ( 0.000 6.307 0.000) 6.307 2.078 ( 0.000 1.542 0.000) 1.542 2.132 ( 0.000 4.160 0.000) 4.160 2.151 ( 0.000 11.497 0.000) 11.497 2.200 ( 0.000 2.965 0.000) 2.965 2.259 ( 0.000 2.561 0.000) 2.561 2.265 ( 0.000 3.305 0.000) 3.305 2.415 ( 0.000 1.927 0.000) 1.927 2.450 ( 0.000 8.991 0.000) 8.991 2.555 ( 0.000 -0.480 0.000) 0.480 2.633 ( 0.000 0.741 0.000) 0.741 2.739 ( 0.000 -2.517 0.000) 2.517 2.762 ( 0.000 -0.764 0.000) 0.764 2.847 ( 0.000 -5.232 0.000) 5.232 2.889 ( 0.000 -0.109 0.000) 0.109 2.940 ( 0.000 -3.118 0.000) 3.118 3.002 ( 0.000 -8.722 0.000) 8.722 3.017 ( 0.000 -5.043 0.000) 5.043 3.214 ( 0.000 4.320 0.000) 4.320 3.232 ( 0.000 6.309 0.000) 6.309 3.253 ( 0.000 -0.230 0.000) 0.230 3.363 ( 0.000 -1.732 0.000) 1.732 3.409 ( 0.000 0.609 0.000) 0.609 3.489 ( 0.000 3.682 0.000) 3.682 3.514 ( 0.000 4.883 0.000) 4.883 3.561 ( 0.000 1.609 0.000) 1.609 3.607 ( 0.000 -1.894 0.000) 1.894 3.747 ( 0.000 -3.144 0.000) 3.144 3.770 ( 0.000 1.598 0.000) 1.598 3.779 ( 0.000 9.155 0.000) 9.155 3.800 ( 0.000 0.400 0.000) 0.400 3.924 ( 0.000 0.860 0.000) 0.860 3.945 ( 0.000 -0.467 0.000) 0.467 4.116 ( 0.000 1.865 0.000) 1.865 4.217 ( 0.000 3.205 0.000) 3.205 4.220 ( 0.000 2.099 0.000) 2.099 4.259 ( 0.000 4.901 0.000) 4.901 4.323 ( 0.000 -0.852 0.000) 0.852 4.478 ( 0.000 4.705 0.000) 4.705 4.595 ( 0.000 0.134 0.000) 0.134 4.638 ( 0.000 3.008 0.000) 3.008 4.712 ( 0.000 5.973 0.000) 5.973 4.740 ( 0.000 3.233 0.000) 3.233 4.750 ( 0.000 2.722 0.000) 2.722 4.751 ( 0.000 4.792 0.000) 4.792 4.801 ( 0.000 0.628 0.000) 0.628 4.811 ( 0.000 0.141 0.000) 0.141 4.830 ( 0.000 1.704 0.000) 1.704 4.847 ( 0.000 -1.714 0.000) 1.714 4.941 ( 0.000 1.974 0.000) 1.974 5.027 ( 0.000 4.505 0.000) 4.505 5.033 ( 0.000 0.367 0.000) 0.367 5.055 ( 0.000 3.556 0.000) 3.556 5.106 ( 0.000 2.567 0.000) 2.567 5.168 ( 0.000 1.750 0.000) 1.750 5.267 ( 0.000 2.883 0.000) 2.883 5.296 ( 0.000 -3.335 0.000) 3.335 5.333 ( 0.000 8.043 0.000) 8.043 5.358 ( 0.000 0.690 0.000) 0.690 5.358 ( 0.000 1.253 0.000) 1.253 5.382 ( 0.000 -0.325 0.000) 0.325 5.401 ( 0.000 -0.631 0.000) 0.631 5.556 ( 0.000 1.611 0.000) 1.611 5.577 ( 0.000 -4.172 0.000) 4.172 5.636 ( 0.000 0.145 0.000) 0.145 5.845 ( 0.000 -4.210 0.000) 4.210 13.043 ( 0.000 -1.609 0.000) 1.609 13.066 ( 0.000 -4.812 0.000) 4.812 13.088 ( 0.000 -1.864 0.000) 1.864 13.097 ( 0.000 -1.269 0.000) 1.269 14.114 ( 0.000 3.838 0.000) 3.838 14.281 ( 0.000 11.086 0.000) 11.086 14.362 ( 0.000 0.405 0.000) 0.405 14.927 ( 0.000 0.900 0.000) 0.900 15.837 ( 0.000 -8.134 0.000) 8.134 15.840 ( 0.000 -6.078 0.000) 6.078 15.921 ( 0.000 -12.080 0.000) 12.080 15.969 ( 0.000 -14.081 0.000) 14.081 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.281 10.555 0.000) 10.559 1.792 ( 0.255 3.712 0.000) 3.720 1.797 ( 0.923 7.547 0.000) 7.603 1.821 ( -3.798 2.938 0.000) 4.802 1.924 ( -1.730 3.571 0.000) 3.968 1.928 ( -3.232 2.182 0.000) 3.899 2.016 ( -2.816 2.346 0.000) 3.665 2.032 ( -1.358 1.663 0.000) 2.147 2.101 ( -2.637 5.848 0.000) 6.415 2.121 ( -0.400 8.301 0.000) 8.311 2.153 ( -0.105 13.212 0.000) 13.212 2.210 ( -3.369 5.563 0.000) 6.503 2.391 ( 7.403 5.008 0.000) 8.937 2.488 ( 2.047 7.469 0.000) 7.744 2.574 ( 4.119 -0.752 0.000) 4.187 2.594 ( 9.246 -0.853 0.000) 9.285 2.641 ( 0.374 -0.108 0.000) 0.389 2.753 ( 1.140 -2.550 0.000) 2.793 2.765 ( 0.257 -0.809 0.000) 0.849 2.856 ( -3.414 -1.719 0.000) 3.822 2.882 ( 3.985 -5.579 0.000) 6.857 2.925 ( 0.246 -2.268 0.000) 2.282 2.970 ( -2.531 -6.412 0.000) 6.894 3.058 ( 1.053 -3.407 0.000) 3.566 3.213 ( -0.559 3.362 0.000) 3.408 3.215 ( -1.612 4.058 0.000) 4.366 3.274 ( 1.580 -0.720 0.000) 1.736 3.348 ( -0.391 0.197 0.000) 0.438 3.350 ( -3.835 2.029 0.000) 4.339 3.460 ( -2.897 2.113 0.000) 3.585 3.530 ( 0.812 2.126 0.000) 2.275 3.546 ( -1.126 0.577 0.000) 1.265 3.630 ( 1.998 -0.194 0.000) 2.007 3.742 ( -2.098 3.148 0.000) 3.783 3.750 ( 2.040 -1.345 0.000) 2.443 3.826 ( 1.032 1.094 0.000) 1.504 3.827 ( 3.395 6.722 0.000) 7.531 3.912 ( -0.349 1.340 0.000) 1.385 3.997 ( 4.415 -1.683 0.000) 4.725 4.127 ( 0.453 0.401 0.000) 0.605 4.133 ( -5.359 2.756 0.000) 6.026 4.143 ( -6.215 0.777 0.000) 6.263 4.227 ( -2.701 3.922 0.000) 4.762 4.253 ( -5.707 -2.098 0.000) 6.081 4.542 ( 3.994 5.437 0.000) 6.746 4.631 ( -0.789 3.699 0.000) 3.782 4.641 ( 3.657 2.305 0.000) 4.323 4.716 ( 0.413 5.869 0.000) 5.883 4.730 ( -0.664 4.665 0.000) 4.712 4.732 ( -0.740 3.807 0.000) 3.878 4.760 ( -0.100 3.604 0.000) 3.605 4.789 ( -1.727 1.444 0.000) 2.251 4.824 ( 1.841 0.299 0.000) 1.865 4.866 ( 1.933 0.723 0.000) 2.064 4.892 ( 4.063 -2.412 0.000) 4.725 4.953 ( 1.699 2.255 0.000) 2.824 5.034 ( -0.900 1.964 0.000) 2.160 5.037 ( 0.952 4.599 0.000) 4.697 5.084 ( -2.067 2.668 0.000) 3.375 5.085 ( 3.355 1.584 0.000) 3.710 5.129 ( -2.903 2.616 0.000) 3.908 5.247 ( -2.363 4.705 0.000) 5.266 5.311 ( 0.751 -1.906 0.000) 2.048 5.318 ( -0.625 4.229 0.000) 4.275 5.374 ( 1.347 0.104 0.000) 1.351 5.377 ( 1.743 0.347 0.000) 1.777 5.393 ( 1.119 -0.352 0.000) 1.173 5.408 ( 0.221 0.120 0.000) 0.252 5.532 ( -1.863 1.875 0.000) 2.643 5.550 ( -2.305 -3.154 0.000) 3.907 5.666 ( 2.692 -0.783 0.000) 2.803 5.813 ( -3.017 -3.726 0.000) 4.794 13.050 ( 0.608 -2.219 0.000) 2.301 13.066 ( -0.054 -4.588 0.000) 4.588 13.092 ( 0.315 -1.957 0.000) 1.982 13.098 ( 0.089 -1.430 0.000) 1.433 14.127 ( 1.631 4.705 0.000) 4.979 14.250 ( -2.861 10.015 0.000) 10.416 14.452 ( 8.193 0.920 0.000) 8.245 14.848 ( -7.435 1.061 0.000) 7.510 15.837 ( -0.023 -7.857 0.000) 7.857 15.839 ( -0.084 -6.422 0.000) 6.422 15.928 ( 0.642 -12.265 0.000) 12.282 15.962 ( -0.673 -13.715 0.000) 13.731 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -2.450 7.650 0.000) 8.032 1.734 ( 2.450 7.650 0.000) 8.032 1.813 ( -0.148 4.545 0.000) 4.548 1.813 ( 0.148 4.545 0.000) 4.548 1.894 ( -0.228 2.922 0.000) 2.931 1.894 ( 0.228 2.922 0.000) 2.931 1.994 ( -0.968 0.249 0.000) 0.999 1.994 ( 0.968 0.249 0.000) 0.999 2.106 ( -1.460 10.008 0.000) 10.114 2.106 ( 1.460 10.008 0.000) 10.114 2.161 ( -1.074 10.148 0.000) 10.205 2.161 ( 1.074 10.148 0.000) 10.205 2.491 ( -2.185 6.522 0.000) 6.878 2.491 ( 2.185 6.522 0.000) 6.878 2.628 ( -1.924 -1.840 0.000) 2.662 2.628 ( 1.924 -1.840 0.000) 2.662 2.758 ( -3.650 -1.775 0.000) 4.059 2.758 ( 3.650 -1.775 0.000) 4.059 2.778 ( -2.558 -0.540 0.000) 2.614 2.778 ( 2.558 -0.540 0.000) 2.614 2.926 ( -0.490 -3.113 0.000) 3.152 2.926 ( 0.490 -3.113 0.000) 3.152 3.010 ( -6.106 -5.474 0.000) 8.201 3.010 ( 6.106 -5.474 0.000) 8.201 3.188 ( -0.769 3.146 0.000) 3.238 3.188 ( 0.769 3.146 0.000) 3.238 3.301 ( -1.035 1.536 0.000) 1.852 3.301 ( 1.035 1.536 0.000) 1.852 3.387 ( -3.780 -0.519 0.000) 3.815 3.387 ( 3.780 -0.519 0.000) 3.815 3.536 ( -0.029 1.321 0.000) 1.322 3.536 ( 0.029 1.321 0.000) 1.322 3.683 ( -3.247 2.385 0.000) 4.028 3.683 ( 3.247 2.385 0.000) 4.028 3.811 ( -2.571 -0.409 0.000) 2.603 3.811 ( 2.571 -0.409 0.000) 2.603 3.903 ( -2.789 5.695 0.000) 6.342 3.903 ( 2.789 5.695 0.000) 6.342 4.041 ( -1.056 -0.646 0.000) 1.238 4.041 ( 1.056 -0.646 0.000) 1.238 4.120 ( -5.133 -3.504 0.000) 6.215 4.120 ( 5.133 -3.504 0.000) 6.215 4.174 ( -1.737 2.597 0.000) 3.125 4.174 ( 1.737 2.597 0.000) 3.125 4.602 ( -2.081 4.815 0.000) 5.246 4.602 ( 2.081 4.815 0.000) 5.246 4.706 ( -2.187 4.051 0.000) 4.603 4.706 ( 2.187 4.051 0.000) 4.603 4.723 ( -0.193 5.344 0.000) 5.347 4.723 ( 0.193 5.344 0.000) 5.347 4.761 ( -0.648 3.222 0.000) 3.287 4.761 ( 0.648 3.222 0.000) 3.287 4.863 ( -1.672 0.033 0.000) 1.672 4.863 ( 1.672 0.033 0.000) 1.672 4.980 ( -3.558 -1.665 0.000) 3.929 4.980 ( 3.558 -1.665 0.000) 3.929 5.021 ( -3.152 2.910 0.000) 4.290 5.021 ( 3.152 2.910 0.000) 4.290 5.071 ( -1.954 4.014 0.000) 4.465 5.071 ( 1.954 4.014 0.000) 4.465 5.174 ( -4.372 4.865 0.000) 6.541 5.174 ( 4.372 4.865 0.000) 6.541 5.316 ( -0.106 0.440 0.000) 0.453 5.316 ( 0.106 0.440 0.000) 0.453 5.400 ( -0.900 -0.343 0.000) 0.963 5.400 ( 0.900 -0.343 0.000) 0.963 5.410 ( -0.419 -0.724 0.000) 0.837 5.410 ( 0.419 -0.724 0.000) 0.837 5.510 ( -0.650 0.413 0.000) 0.770 5.510 ( 0.650 0.413 0.000) 0.770 5.737 ( -4.041 -2.436 0.000) 4.718 5.737 ( 4.041 -2.436 0.000) 4.718 13.061 ( -0.405 -3.654 0.000) 3.676 13.061 ( 0.405 -3.654 0.000) 3.676 13.098 ( -0.183 -1.763 0.000) 1.773 13.098 ( 0.183 -1.763 0.000) 1.773 14.181 ( -3.467 7.322 0.000) 8.102 14.181 ( 3.467 7.322 0.000) 8.102 14.655 ( -10.813 1.266 0.000) 10.887 14.655 ( 10.813 1.266 0.000) 10.887 15.837 ( -0.039 -7.169 0.000) 7.169 15.837 ( 0.039 -7.169 0.000) 7.169 15.945 ( -0.937 -12.906 0.000) 12.940 15.945 ( 0.937 -12.906 0.000) 12.940 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 0.000 2.905 0.000) 2.905 1.878 ( 0.000 5.316 0.000) 5.316 1.886 ( 0.000 -1.747 0.000) 1.747 1.902 ( 0.000 2.810 0.000) 2.810 2.018 ( 0.000 1.528 0.000) 1.528 2.027 ( 0.000 2.990 0.000) 2.990 2.051 ( 0.000 -1.311 0.000) 1.311 2.062 ( 0.000 -1.230 0.000) 1.230 2.216 ( 0.000 3.626 0.000) 3.626 2.252 ( 0.000 1.902 0.000) 1.902 2.257 ( 0.000 1.700 0.000) 1.700 2.268 ( 0.000 -1.455 0.000) 1.455 2.402 ( 0.000 4.904 0.000) 4.904 2.435 ( 0.000 0.102 0.000) 0.102 2.587 ( 0.000 4.998 0.000) 4.998 2.633 ( 0.000 8.724 0.000) 8.724 2.687 ( 0.000 -3.192 0.000) 3.192 2.691 ( 0.000 5.086 0.000) 5.086 2.746 ( 0.000 -2.262 0.000) 2.262 2.772 ( 0.000 -1.447 0.000) 1.447 2.826 ( 0.000 -7.408 0.000) 7.408 2.831 ( 0.000 -7.496 0.000) 7.496 2.868 ( 0.000 -0.050 0.000) 0.050 2.920 ( 0.000 -4.408 0.000) 4.408 3.268 ( 0.000 1.071 0.000) 1.071 3.286 ( 0.000 -0.438 0.000) 0.438 3.305 ( 0.000 4.606 0.000) 4.606 3.385 ( 0.000 -3.037 0.000) 3.037 3.398 ( 0.000 4.859 0.000) 4.859 3.501 ( 0.000 -5.212 0.000) 5.212 3.541 ( 0.000 1.788 0.000) 1.788 3.558 ( 0.000 0.212 0.000) 0.212 3.630 ( 0.000 2.732 0.000) 2.732 3.686 ( 0.000 -2.976 0.000) 2.976 3.784 ( 0.000 0.346 0.000) 0.346 3.795 ( 0.000 -0.631 0.000) 0.631 3.951 ( 0.000 1.061 0.000) 1.061 3.952 ( 0.000 0.732 0.000) 0.732 3.958 ( 0.000 7.872 0.000) 7.872 4.080 ( 0.000 -4.439 0.000) 4.439 4.277 ( 0.000 2.246 0.000) 2.246 4.278 ( 0.000 3.172 0.000) 3.172 4.306 ( 0.000 -0.979 0.000) 0.979 4.313 ( 0.000 0.321 0.000) 0.321 4.574 ( 0.000 3.915 0.000) 3.915 4.604 ( 0.000 0.368 0.000) 0.368 4.700 ( 0.000 3.400 0.000) 3.400 4.758 ( 0.000 -1.267 0.000) 1.267 4.782 ( 0.000 0.674 0.000) 0.674 4.785 ( 0.000 1.515 0.000) 1.515 4.794 ( 0.000 -0.798 0.000) 0.798 4.799 ( 0.000 -0.734 0.000) 0.734 4.816 ( 0.000 1.561 0.000) 1.561 4.827 ( 0.000 -0.140 0.000) 0.140 4.876 ( 0.000 2.586 0.000) 2.586 4.925 ( 0.000 -2.284 0.000) 2.284 5.079 ( 0.000 2.372 0.000) 2.372 5.095 ( 0.000 0.620 0.000) 0.620 5.098 ( 0.000 2.620 0.000) 2.620 5.130 ( 0.000 -0.398 0.000) 0.398 5.199 ( 0.000 1.792 0.000) 1.792 5.243 ( 0.000 -2.403 0.000) 2.403 5.328 ( 0.000 2.801 0.000) 2.801 5.357 ( 0.000 -0.394 0.000) 0.394 5.382 ( 0.000 0.739 0.000) 0.739 5.385 ( 0.000 0.281 0.000) 0.281 5.399 ( 0.000 0.649 0.000) 0.649 5.433 ( 0.000 -1.248 0.000) 1.248 5.574 ( 0.000 6.787 0.000) 6.787 5.589 ( 0.000 1.895 0.000) 1.895 5.624 ( 0.000 -1.356 0.000) 1.356 5.730 ( 0.000 -7.350 0.000) 7.350 13.019 ( 0.000 -0.045 0.000) 0.045 13.020 ( 0.000 -0.220 0.000) 0.220 13.041 ( 0.000 -2.167 0.000) 2.167 13.051 ( 0.000 -2.691 0.000) 2.691 14.229 ( 0.000 6.660 0.000) 6.660 14.336 ( 0.000 -3.483 0.000) 3.483 14.556 ( 0.000 15.535 0.000) 15.535 14.831 ( 0.000 -10.597 0.000) 10.597 15.728 ( 0.000 -2.395 0.000) 2.395 15.750 ( 0.000 -2.687 0.000) 2.687 15.756 ( 0.000 -4.071 0.000) 4.071 15.763 ( 0.000 -6.279 0.000) 6.279 ======================= Grid point 31 (20/63) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 0.820 1.930 0.000) 2.097 1.862 ( -1.654 0.264 0.000) 1.675 1.873 ( -0.821 5.332 0.000) 5.395 1.899 ( -0.474 2.520 0.000) 2.564 1.968 ( -2.798 1.899 0.000) 3.382 1.985 ( -2.584 2.386 0.000) 3.517 2.011 ( -3.107 -2.412 0.000) 3.933 2.014 ( -2.966 -0.818 0.000) 3.077 2.233 ( 0.476 5.865 0.000) 5.884 2.247 ( 1.898 3.568 0.000) 4.042 2.272 ( 0.275 0.787 0.000) 0.834 2.301 ( 0.615 0.528 0.000) 0.811 2.488 ( 7.573 4.861 0.000) 8.999 2.562 ( 9.400 -2.505 0.000) 9.728 2.603 ( 1.572 4.838 0.000) 5.087 2.646 ( 0.590 7.691 0.000) 7.714 2.674 ( -1.522 3.747 0.000) 4.044 2.704 ( 1.785 -3.129 0.000) 3.602 2.752 ( -0.169 -2.004 0.000) 2.012 2.780 ( -2.675 -5.203 0.000) 5.850 2.794 ( 2.530 -2.281 0.000) 3.406 2.832 ( 0.265 -6.061 0.000) 6.067 2.882 ( 0.727 0.102 0.000) 0.734 2.956 ( 0.959 -5.897 0.000) 5.975 3.247 ( -1.463 0.729 0.000) 1.635 3.262 ( -1.529 -0.807 0.000) 1.729 3.288 ( -1.829 3.816 0.000) 4.232 3.352 ( -2.992 -2.124 0.000) 3.669 3.412 ( 0.967 5.020 0.000) 5.112 3.494 ( -3.691 2.146 0.000) 4.270 3.512 ( 0.557 -4.444 0.000) 4.479 3.536 ( -1.362 -1.504 0.000) 2.029 3.645 ( 2.297 2.674 0.000) 3.525 3.703 ( 2.485 -2.842 0.000) 3.775 3.794 ( -0.234 2.240 0.000) 2.252 3.827 ( 1.020 -0.941 0.000) 1.388 3.947 ( 0.537 1.567 0.000) 1.656 3.970 ( 2.417 -1.011 0.000) 2.620 3.982 ( 2.253 7.095 0.000) 7.444 4.087 ( 0.011 -3.496 0.000) 3.496 4.180 ( -6.223 1.607 0.000) 6.427 4.194 ( -6.830 3.634 0.000) 7.736 4.215 ( -6.753 -1.942 0.000) 7.027 4.251 ( -4.871 -1.377 0.000) 5.062 4.650 ( 4.325 4.771 0.000) 6.440 4.686 ( 5.715 1.401 0.000) 5.884 4.709 ( 0.374 4.064 0.000) 4.081 4.769 ( 0.324 -0.767 0.000) 0.833 4.786 ( 0.155 1.101 0.000) 1.112 4.790 ( 0.344 1.387 0.000) 1.429 4.793 ( 0.074 0.312 0.000) 0.320 4.802 ( 0.115 0.378 0.000) 0.395 4.833 ( 1.258 0.478 0.000) 1.346 4.845 ( 2.922 -1.671 0.000) 3.366 4.901 ( 1.073 2.529 0.000) 2.747 4.951 ( 1.659 -2.053 0.000) 2.639 5.064 ( -1.108 1.305 0.000) 1.712 5.087 ( 0.087 -0.855 0.000) 0.859 5.102 ( 0.060 2.059 0.000) 2.060 5.121 ( -0.910 0.421 0.000) 1.002 5.212 ( 1.865 4.346 0.000) 4.729 5.277 ( 2.426 -2.200 0.000) 3.275 5.322 ( -0.707 3.002 0.000) 3.084 5.363 ( 0.057 -1.276 0.000) 1.277 5.377 ( -0.158 0.651 0.000) 0.670 5.378 ( -1.684 1.487 0.000) 2.246 5.392 ( 0.286 -0.421 0.000) 0.509 5.410 ( -1.707 -1.479 0.000) 2.259 5.568 ( -0.431 6.043 0.000) 6.058 5.578 ( -0.903 2.756 0.000) 2.900 5.632 ( 0.899 -2.459 0.000) 2.618 5.708 ( -1.992 -6.719 0.000) 7.008 13.019 ( -0.008 -0.077 0.000) 0.077 13.019 ( -0.062 -0.204 0.000) 0.213 13.044 ( 0.277 -2.399 0.000) 2.415 13.051 ( -0.009 -2.746 0.000) 2.746 14.271 ( 4.182 8.584 0.000) 9.548 14.415 ( 7.202 -4.974 0.000) 8.753 14.505 ( -4.710 14.591 0.000) 15.332 14.762 ( -6.484 -9.755 0.000) 11.713 15.730 ( 0.221 -2.411 0.000) 2.421 15.745 ( -0.389 -2.625 0.000) 2.654 15.758 ( 0.136 -4.444 0.000) 4.446 15.763 ( -0.072 -6.003 0.000) 6.004 ======================= Grid point 32 (21/63) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -0.869 3.688 0.000) 3.789 1.847 ( 0.869 3.688 0.000) 3.789 1.874 ( -1.904 1.234 0.000) 2.269 1.874 ( 1.904 1.234 0.000) 2.269 1.950 ( -0.758 2.095 0.000) 2.228 1.950 ( 0.758 2.095 0.000) 2.228 1.977 ( -0.340 -1.216 0.000) 1.263 1.977 ( 0.340 -1.216 0.000) 1.263 2.251 ( -0.900 4.954 0.000) 5.035 2.251 ( 0.900 4.954 0.000) 5.035 2.293 ( -1.147 1.738 0.000) 2.082 2.293 ( 1.147 1.738 0.000) 2.082 2.621 ( -4.233 5.027 0.000) 6.571 2.621 ( 4.233 5.027 0.000) 6.571 2.637 ( -1.670 5.067 0.000) 5.335 2.637 ( 1.670 5.067 0.000) 5.335 2.703 ( -3.752 -3.730 0.000) 5.291 2.703 ( 3.752 -3.730 0.000) 5.291 2.753 ( -1.897 -3.271 0.000) 3.781 2.753 ( 1.897 -3.271 0.000) 3.781 2.858 ( -2.714 -2.126 0.000) 3.447 2.858 ( 2.714 -2.126 0.000) 3.447 2.895 ( -6.231 -4.617 0.000) 7.755 2.895 ( 6.231 -4.617 0.000) 7.755 3.240 ( -1.786 2.187 0.000) 2.823 3.240 ( 1.786 2.187 0.000) 2.823 3.284 ( -3.161 -2.314 0.000) 3.917 3.284 ( 3.161 -2.314 0.000) 3.917 3.434 ( -1.720 4.402 0.000) 4.726 3.434 ( 1.720 4.402 0.000) 4.726 3.519 ( -0.395 -3.431 0.000) 3.454 3.519 ( 0.395 -3.431 0.000) 3.454 3.730 ( -5.151 3.159 0.000) 6.043 3.730 ( 5.151 3.159 0.000) 6.043 3.787 ( -4.513 -2.165 0.000) 5.006 3.787 ( 4.513 -2.165 0.000) 5.006 4.008 ( -4.383 2.869 0.000) 5.239 4.008 ( 4.383 2.869 0.000) 5.239 4.046 ( -0.851 -0.898 0.000) 1.237 4.046 ( 0.851 -0.898 0.000) 1.237 4.084 ( -1.030 2.958 0.000) 3.133 4.084 ( 1.030 2.958 0.000) 3.133 4.167 ( -2.689 -3.103 0.000) 4.106 4.167 ( 2.689 -3.103 0.000) 4.106 4.702 ( -1.204 4.822 0.000) 4.970 4.702 ( 1.204 4.822 0.000) 4.970 4.761 ( -1.369 0.089 0.000) 1.372 4.761 ( 1.369 0.089 0.000) 1.372 4.790 ( -0.180 1.524 0.000) 1.534 4.790 ( 0.180 1.524 0.000) 1.534 4.801 ( -0.281 1.319 0.000) 1.348 4.801 ( 0.281 1.319 0.000) 1.348 4.876 ( -2.814 1.677 0.000) 3.276 4.876 ( 2.815 1.677 0.000) 3.276 4.929 ( -4.015 -3.132 0.000) 5.092 4.929 ( 4.015 -3.132 0.000) 5.092 5.075 ( -2.223 2.336 0.000) 3.225 5.075 ( 2.223 2.336 0.000) 3.225 5.107 ( -0.834 -0.443 0.000) 0.945 5.107 ( 0.834 -0.443 0.000) 0.945 5.275 ( -3.898 4.405 0.000) 5.882 5.275 ( 3.898 4.405 0.000) 5.882 5.323 ( -2.016 -0.316 0.000) 2.041 5.323 ( 2.016 -0.316 0.000) 2.041 5.380 ( -0.345 -0.862 0.000) 0.928 5.380 ( 0.345 -0.862 0.000) 0.928 5.390 ( -0.326 -1.083 0.000) 1.131 5.390 ( 0.326 -1.083 0.000) 1.131 5.564 ( -0.210 4.561 0.000) 4.566 5.564 ( 0.210 4.561 0.000) 4.566 5.663 ( -2.109 -4.811 0.000) 5.253 5.663 ( 2.109 -4.811 0.000) 5.253 13.019 ( -0.005 -0.148 0.000) 0.148 13.019 ( 0.005 -0.148 0.000) 0.148 13.049 ( -0.165 -2.713 0.000) 2.718 13.049 ( 0.165 -2.713 0.000) 2.718 14.385 ( -6.496 11.987 0.000) 13.634 14.385 ( 6.496 11.987 0.000) 13.634 14.593 ( -9.483 -7.603 0.000) 12.154 14.593 ( 9.483 -7.603 0.000) 12.154 15.736 ( -0.388 -2.481 0.000) 2.511 15.736 ( 0.388 -2.481 0.000) 2.511 15.761 ( -0.113 -5.285 0.000) 5.286 15.761 ( 0.113 -5.285 0.000) 5.286 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.000 0.000 19.807) 19.807 0.437 ( 0.000 0.000 21.813) 21.813 0.704 ( 0.000 0.000 35.084) 35.084 0.982 ( 0.000 0.000 -8.141) 8.141 1.010 ( 0.000 0.000 0.517) 0.517 1.218 ( 0.000 0.000 -6.906) 6.906 1.347 ( 0.000 0.000 6.211) 6.211 1.382 ( 0.000 0.000 -6.034) 6.034 1.460 ( 0.000 0.000 6.607) 6.607 1.646 ( 0.000 0.000 1.857) 1.857 1.700 ( 0.000 0.000 -1.645) 1.645 1.792 ( 0.000 0.000 -3.517) 3.517 1.857 ( 0.000 0.000 -15.042) 15.042 1.929 ( 0.000 0.000 -18.292) 18.292 2.023 ( 0.000 0.000 4.756) 4.756 2.178 ( 0.000 0.000 -2.388) 2.388 2.293 ( 0.000 0.000 3.201) 3.201 2.377 ( 0.000 0.000 8.083) 8.083 2.408 ( 0.000 0.000 -1.854) 1.854 2.442 ( 0.000 0.000 -1.306) 1.306 2.829 ( 0.000 0.000 2.990) 2.990 2.835 ( 0.000 0.000 -0.018) 0.018 2.836 ( 0.000 0.000 -0.108) 0.108 2.862 ( 0.000 0.000 7.194) 7.194 2.972 ( 0.000 0.000 0.068) 0.068 2.976 ( 0.000 0.000 -0.075) 0.075 3.023 ( 0.000 0.000 0.449) 0.449 3.123 ( 0.000 0.000 2.486) 2.486 3.149 ( 0.000 0.000 -7.232) 7.232 3.241 ( 0.000 0.000 -5.225) 5.225 3.322 ( 0.000 0.000 1.612) 1.612 3.441 ( 0.000 0.000 -1.746) 1.746 3.540 ( 0.000 0.000 -3.214) 3.214 3.605 ( 0.000 0.000 -6.068) 6.068 3.728 ( 0.000 0.000 0.523) 0.523 3.730 ( 0.000 0.000 8.083) 8.083 3.745 ( 0.000 0.000 0.111) 0.111 3.751 ( 0.000 0.000 -0.135) 0.135 3.756 ( 0.000 0.000 -0.621) 0.621 3.810 ( 0.000 0.000 0.969) 0.969 3.968 ( 0.000 0.000 0.029) 0.029 3.971 ( 0.000 0.000 -2.110) 2.110 3.979 ( 0.000 0.000 1.496) 1.496 4.040 ( 0.000 0.000 7.825) 7.825 4.069 ( 0.000 0.000 -5.082) 5.082 4.101 ( 0.000 0.000 0.267) 0.267 4.114 ( 0.000 0.000 -0.273) 0.273 4.262 ( 0.000 0.000 0.404) 0.404 4.275 ( 0.000 0.000 -4.113) 4.113 4.280 ( 0.000 0.000 -0.335) 0.335 4.416 ( 0.000 0.000 1.323) 1.323 4.537 ( 0.000 0.000 -3.147) 3.147 4.588 ( 0.000 0.000 0.381) 0.381 4.606 ( 0.000 0.000 -0.374) 0.374 4.653 ( 0.000 0.000 6.635) 6.635 4.728 ( 0.000 0.000 5.037) 5.037 4.755 ( 0.000 0.000 0.314) 0.314 4.770 ( 0.000 0.000 -0.312) 0.312 4.833 ( 0.000 0.000 -0.739) 0.739 4.927 ( 0.000 0.000 -3.828) 3.828 5.131 ( 0.000 0.000 0.290) 0.290 5.265 ( 0.000 0.000 -4.734) 4.734 5.288 ( 0.000 0.000 4.174) 4.174 5.361 ( 0.000 0.000 0.058) 0.058 5.377 ( 0.000 0.000 -0.438) 0.438 5.472 ( 0.000 0.000 -5.088) 5.088 5.683 ( 0.000 0.000 4.159) 4.159 5.702 ( 0.000 0.000 2.010) 2.010 5.797 ( 0.000 0.000 2.952) 2.952 5.955 ( 0.000 0.000 -3.585) 3.585 6.242 ( 0.000 0.000 0.178) 0.178 6.276 ( 0.000 0.000 -1.296) 1.296 12.208 ( 0.000 0.000 0.301) 0.301 12.236 ( 0.000 0.000 -1.031) 1.031 12.360 ( 0.000 0.000 1.759) 1.759 12.424 ( 0.000 0.000 -1.034) 1.034 14.091 ( 0.000 0.000 1.141) 1.141 14.160 ( 0.000 0.000 -2.064) 2.064 14.779 ( 0.000 0.000 8.037) 8.037 15.140 ( 0.000 0.000 -7.193) 7.193 16.610 ( 0.000 0.000 7.289) 7.289 16.939 ( 0.000 0.000 -6.080) 6.080 17.630 ( 0.000 0.000 3.238) 3.238 17.794 ( 0.000 0.000 -3.408) 3.408 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 9.395 0.000 16.461) 18.953 0.611 ( 14.033 0.000 15.258) 20.729 0.935 ( 20.045 0.000 21.019) 29.045 0.942 ( -6.679 0.000 4.073) 7.823 1.108 ( 10.421 0.000 -6.247) 12.150 1.214 ( -11.387 0.000 6.469) 13.096 1.234 ( 1.804 0.000 -8.372) 8.564 1.353 ( -2.598 0.000 -6.778) 7.258 1.396 ( -4.758 0.000 3.974) 6.200 1.636 ( 2.684 0.000 -0.171) 2.690 1.727 ( 1.882 0.000 -1.371) 2.328 1.802 ( 1.952 0.000 -5.333) 5.679 1.866 ( -4.765 0.000 -4.732) 6.716 2.010 ( 4.165 0.000 -11.034) 11.794 2.060 ( 3.382 0.000 4.430) 5.573 2.200 ( 0.674 0.000 -1.595) 1.731 2.265 ( -7.404 0.000 0.752) 7.442 2.268 ( -0.908 0.000 2.710) 2.858 2.382 ( -2.495 0.000 -1.889) 3.129 2.398 ( -4.997 0.000 -4.099) 6.463 2.769 ( -0.470 0.000 8.120) 8.133 2.837 ( 0.193 0.000 0.001) 0.193 2.838 ( 0.140 0.000 -0.055) 0.151 2.850 ( -1.547 0.000 7.533) 7.690 2.976 ( 0.298 0.000 0.003) 0.298 2.978 ( 0.194 0.000 -0.075) 0.208 3.043 ( 2.052 0.000 -1.569) 2.583 3.084 ( 0.508 0.000 -5.163) 5.188 3.163 ( 1.931 0.000 -0.650) 2.038 3.253 ( -2.331 0.000 0.087) 2.333 3.278 ( -7.010 0.000 -3.716) 7.934 3.352 ( -8.995 0.000 -1.313) 9.090 3.407 ( -1.720 0.000 5.873) 6.120 3.532 ( -6.188 0.000 -6.520) 8.989 3.730 ( 0.241 0.000 0.301) 0.386 3.745 ( -0.304 0.000 -0.183) 0.355 3.748 ( 0.157 0.000 0.036) 0.161 3.757 ( -0.034 0.000 -0.253) 0.256 3.766 ( 2.652 0.000 2.160) 3.420 3.834 ( -1.057 0.000 3.972) 4.110 3.919 ( 1.002 0.000 1.412) 1.732 4.001 ( 0.920 0.000 -3.658) 3.771 4.052 ( 2.418 0.000 -2.411) 3.415 4.073 ( 1.319 0.000 -3.562) 3.798 4.105 ( 0.343 0.000 0.193) 0.394 4.114 ( -0.017 0.000 -0.189) 0.190 4.171 ( 7.786 0.000 2.045) 8.050 4.262 ( 0.003 0.000 0.279) 0.279 4.275 ( -0.494 0.000 -0.241) 0.549 4.301 ( 1.744 0.000 -1.785) 2.496 4.468 ( 4.618 0.000 0.881) 4.702 4.531 ( 0.315 0.000 -0.069) 0.322 4.589 ( 0.177 0.000 0.283) 0.334 4.602 ( -0.340 0.000 -0.240) 0.416 4.628 ( -1.961 0.000 4.745) 5.134 4.650 ( -4.409 0.000 6.397) 7.769 4.758 ( 0.304 0.000 0.200) 0.364 4.769 ( -0.124 0.000 -0.233) 0.264 4.847 ( 0.761 0.000 -2.478) 2.593 4.929 ( -0.996 0.000 -4.319) 4.432 5.159 ( 0.696 0.000 -1.246) 1.428 5.219 ( -2.735 0.000 -2.698) 3.842 5.338 ( 2.561 0.000 3.604) 4.422 5.370 ( 0.273 0.000 1.660) 1.682 5.448 ( 5.165 0.000 -1.136) 5.288 5.547 ( 4.106 0.000 -6.292) 7.513 5.664 ( -1.057 0.000 2.012) 2.273 5.720 ( -0.044 0.000 0.368) 0.371 5.822 ( 2.161 0.000 1.870) 2.858 5.931 ( -2.269 0.000 -1.324) 2.627 6.189 ( -0.653 0.000 2.084) 2.184 6.282 ( -1.806 0.000 -3.536) 3.971 12.214 ( 0.501 0.000 0.254) 0.562 12.235 ( -0.226 0.000 -0.674) 0.711 12.367 ( 0.728 0.000 1.185) 1.391 12.413 ( -0.993 0.000 -0.769) 1.256 14.207 ( 10.342 0.000 2.539) 10.649 14.489 ( 13.620 0.000 -15.340) 20.514 14.750 ( 0.508 0.000 2.891) 2.935 15.072 ( -6.101 0.000 -7.481) 9.653 16.695 ( 7.656 0.000 7.725) 10.876 17.022 ( 7.874 0.000 -5.366) 9.529 17.302 ( -27.082 0.000 20.774) 34.131 17.506 ( -11.225 0.000 0.674) 11.246 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -10.665 0.000 9.554) 14.319 0.759 ( 10.665 0.000 9.554) 14.319 0.905 ( -14.920 0.000 10.960) 18.512 0.905 ( 14.920 0.000 10.960) 18.512 1.243 ( -6.074 0.000 -1.194) 6.190 1.243 ( 6.074 0.000 -1.194) 6.190 1.289 ( -3.355 0.000 -8.212) 8.871 1.289 ( 3.355 0.000 -8.212) 8.871 1.516 ( -21.689 0.000 5.471) 22.368 1.516 ( 21.689 0.000 5.471) 22.368 1.743 ( -1.624 0.000 1.044) 1.930 1.743 ( 1.624 0.000 1.044) 1.930 1.927 ( -9.713 0.000 -3.220) 10.232 1.927 ( 9.713 0.000 -3.220) 10.232 2.144 ( -4.512 0.000 3.233) 5.551 2.144 ( 4.512 0.000 3.233) 5.551 2.273 ( -5.865 0.000 -9.518) 11.180 2.273 ( 5.865 0.000 -9.518) 11.180 2.315 ( -3.800 0.000 -1.431) 4.061 2.315 ( 3.800 0.000 -1.431) 4.061 2.815 ( -2.535 0.000 6.923) 7.372 2.815 ( 2.535 0.000 6.923) 7.372 2.840 ( -0.034 0.000 0.006) 0.035 2.840 ( 0.034 0.000 0.006) 0.035 2.980 ( -0.049 0.000 -0.067) 0.083 2.980 ( 0.049 0.000 -0.067) 0.083 3.109 ( -5.172 0.000 -3.147) 6.054 3.109 ( 5.172 0.000 -3.147) 6.054 3.170 ( -5.098 0.000 -5.116) 7.222 3.170 ( 5.098 0.000 -5.116) 7.222 3.220 ( -1.576 0.000 1.807) 2.397 3.220 ( 1.576 0.000 1.807) 2.397 3.419 ( -3.193 0.000 1.906) 3.719 3.419 ( 3.193 0.000 1.906) 3.719 3.737 ( -0.394 0.000 -0.084) 0.403 3.737 ( 0.394 0.000 -0.084) 0.403 3.753 ( -0.255 0.000 0.046) 0.259 3.753 ( 0.255 0.000 0.046) 0.259 3.809 ( -1.517 0.000 2.829) 3.210 3.809 ( 1.517 0.000 2.829) 3.210 3.969 ( -2.760 0.000 -1.854) 3.324 3.969 ( 2.760 0.000 -1.854) 3.324 4.085 ( -0.514 0.000 -4.101) 4.134 4.085 ( 0.514 0.000 -4.101) 4.134 4.112 ( -0.260 0.000 0.007) 0.260 4.112 ( 0.260 0.000 0.007) 0.260 4.265 ( -0.350 0.000 0.003) 0.350 4.265 ( 0.350 0.000 0.003) 0.350 4.293 ( -3.423 0.000 0.200) 3.428 4.293 ( 3.423 0.000 0.200) 3.428 4.548 ( -0.822 0.000 0.023) 0.823 4.548 ( 0.822 0.000 0.023) 0.823 4.588 ( -0.783 0.000 6.221) 6.270 4.588 ( 0.783 0.000 6.221) 6.270 4.595 ( -0.350 0.000 0.038) 0.352 4.595 ( 0.350 0.000 0.038) 0.352 4.765 ( -0.290 0.000 -0.033) 0.292 4.765 ( 0.290 0.000 -0.033) 0.292 4.882 ( -2.799 0.000 -4.953) 5.689 4.882 ( 2.799 0.000 -4.953) 5.689 5.177 ( -1.407 0.000 -0.042) 1.408 5.177 ( 1.407 0.000 -0.042) 1.408 5.365 ( -0.567 0.000 3.708) 3.752 5.365 ( 0.567 0.000 3.708) 3.752 5.558 ( -3.924 0.000 -1.803) 4.319 5.558 ( 3.924 0.000 -1.803) 4.319 5.675 ( -3.059 0.000 -1.975) 3.641 5.675 ( 3.059 0.000 -1.975) 3.641 5.876 ( -2.955 0.000 2.285) 3.736 5.876 ( 2.955 0.000 2.285) 3.736 6.224 ( -3.165 0.000 -2.018) 3.754 6.224 ( 3.165 0.000 -2.018) 3.754 12.226 ( -0.600 0.000 -0.043) 0.602 12.226 ( 0.600 0.000 -0.043) 0.602 12.389 ( -1.287 0.000 0.041) 1.288 12.389 ( 1.287 0.000 0.041) 1.288 14.440 ( -10.824 0.000 2.901) 11.206 14.440 ( 10.824 0.000 2.901) 11.206 14.911 ( -9.723 0.000 -10.836) 14.559 14.911 ( 9.723 0.000 -10.836) 14.559 16.905 ( -13.535 0.000 13.752) 19.296 16.905 ( 13.535 0.000 13.752) 19.296 17.245 ( -12.952 0.000 -3.149) 13.329 17.245 ( 12.952 0.000 -3.149) 13.329 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 11.025 13.748) 17.623 0.638 ( 0.000 16.342 14.671) 21.961 0.993 ( 0.000 7.246 -3.638) 8.108 1.095 ( 0.000 26.801 15.738) 31.080 1.173 ( 0.000 6.533 -6.312) 9.084 1.245 ( 0.000 12.134 4.227) 12.849 1.451 ( 0.000 3.861 4.564) 5.978 1.508 ( 0.000 9.994 -5.162) 11.248 1.556 ( 0.000 11.953 2.466) 12.204 1.673 ( 0.000 2.921 1.861) 3.464 1.699 ( 0.000 0.198 -2.602) 2.609 1.809 ( 0.000 2.417 -3.691) 4.412 1.850 ( 0.000 2.746 -10.033) 10.402 1.852 ( 0.000 -0.228 -6.026) 6.030 2.197 ( 0.000 -4.263 5.226) 6.744 2.227 ( 0.000 12.492 -2.355) 12.712 2.297 ( 0.000 8.616 -1.944) 8.832 2.369 ( 0.000 -2.030 -5.273) 5.650 2.482 ( 0.000 7.773 3.271) 8.433 2.493 ( 0.000 4.885 0.329) 4.896 2.748 ( 0.000 -3.314 7.129) 7.861 2.841 ( 0.000 -1.290 6.902) 7.022 2.941 ( 0.000 2.958 -1.707) 3.416 2.954 ( 0.000 10.529 0.175) 10.530 3.004 ( 0.000 1.425 -0.858) 1.664 3.049 ( 0.000 5.666 -1.174) 5.786 3.072 ( 0.000 9.999 3.763) 10.684 3.129 ( 0.000 -0.844 -6.653) 6.706 3.139 ( 0.000 -3.210 -2.927) 4.344 3.211 ( 0.000 8.375 0.878) 8.420 3.316 ( 0.000 -0.167 1.538) 1.547 3.417 ( 0.000 -0.790 5.024) 5.086 3.449 ( 0.000 -2.559 -1.196) 2.824 3.551 ( 0.000 -3.018 -3.715) 4.786 3.605 ( 0.000 -1.179 1.968) 2.294 3.728 ( 0.000 -2.274 -2.785) 3.595 3.855 ( 0.000 6.473 -0.295) 6.480 3.855 ( 0.000 7.266 -0.010) 7.266 3.924 ( 0.000 7.198 0.037) 7.198 3.930 ( 0.000 0.552 -0.740) 0.923 3.946 ( 0.000 3.668 -0.863) 3.768 3.976 ( 0.000 -0.657 4.624) 4.671 3.993 ( 0.000 0.250 3.973) 3.981 4.005 ( 0.000 5.718 1.107) 5.824 4.065 ( 0.000 1.560 -4.786) 5.033 4.121 ( 0.000 -3.338 -0.201) 3.344 4.213 ( 0.000 7.292 2.295) 7.644 4.314 ( 0.000 4.465 -1.930) 4.865 4.350 ( 0.000 7.731 0.055) 7.731 4.401 ( 0.000 -0.818 0.619) 1.026 4.419 ( 0.000 7.575 -2.961) 8.133 4.485 ( 0.000 -1.506 -2.568) 2.977 4.633 ( 0.000 -0.014 2.683) 2.683 4.657 ( 0.000 5.262 0.901) 5.339 4.712 ( 0.000 0.493 5.373) 5.396 4.802 ( 0.000 1.872 -1.377) 2.324 4.805 ( 0.000 3.846 -0.438) 3.871 4.844 ( 0.000 3.918 0.707) 3.982 4.923 ( 0.000 0.086 -2.965) 2.967 5.024 ( 0.000 15.779 -15.121) 21.855 5.096 ( 0.000 -3.283 0.746) 3.367 5.222 ( 0.000 -4.046 -4.099) 5.759 5.274 ( 0.000 -1.250 4.212) 4.394 5.338 ( 0.000 -2.256 0.372) 2.286 5.362 ( 0.000 -1.977 -0.377) 2.012 5.481 ( 0.000 0.736 -6.819) 6.859 5.650 ( 0.000 -3.017 3.373) 4.526 5.662 ( 0.000 -3.631 1.932) 4.113 5.765 ( 0.000 -2.040 1.382) 2.464 5.887 ( 0.000 -6.449 -3.001) 7.113 6.108 ( 0.000 -11.981 2.925) 12.332 6.134 ( 0.000 -9.739 -0.245) 9.742 12.373 ( 0.000 14.413 1.165) 14.460 12.436 ( 0.000 10.800 -1.195) 10.866 12.582 ( 0.000 14.475 2.079) 14.624 12.997 ( 0.000 38.659 -30.774) 49.412 14.077 ( 0.000 -0.025 0.459) 0.460 14.145 ( 0.000 -1.270 -2.137) 2.486 14.706 ( 0.000 -6.941 6.728) 9.667 14.970 ( 0.000 -14.650 -1.980) 14.783 16.546 ( 0.000 -6.245 6.758) 9.202 16.849 ( 0.000 -9.408 -4.948) 10.630 17.197 ( 0.000 -31.965 23.617) 39.743 17.457 ( 0.000 -16.089 0.305) 16.092 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 13.066 9.583 11.672) 19.970 0.738 ( 9.967 13.257 12.036) 20.493 1.084 ( 3.748 3.168 -2.644) 5.574 1.127 ( -1.333 17.517 5.052) 18.280 1.167 ( 1.209 6.844 2.688) 7.452 1.234 ( 5.077 16.734 6.908) 18.803 1.411 ( -3.942 5.722 -0.106) 6.949 1.447 ( -4.847 9.507 -3.276) 11.163 1.513 ( -3.043 12.430 -2.315) 13.004 1.647 ( 1.443 1.743 -1.687) 2.823 1.732 ( 2.046 1.496 -0.948) 2.706 1.810 ( -0.445 1.081 -3.121) 3.333 1.850 ( 0.387 0.065 -3.460) 3.482 1.955 ( 4.382 2.488 -2.518) 5.633 2.162 ( -4.152 -3.020 3.340) 6.125 2.222 ( -2.762 6.339 0.685) 6.949 2.312 ( 2.465 8.693 -2.194) 9.298 2.350 ( -0.206 4.447 -6.783) 8.113 2.443 ( -2.892 8.354 -0.037) 8.840 2.458 ( -3.169 5.334 -0.574) 6.231 2.747 ( 1.476 -1.117 7.565) 7.788 2.827 ( -0.944 -1.054 6.790) 6.936 2.954 ( 0.528 8.602 -0.660) 8.644 2.957 ( 0.297 8.754 -0.644) 8.783 3.008 ( 0.645 1.211 -0.297) 1.403 3.050 ( 0.359 4.108 -2.134) 4.643 3.065 ( 1.349 5.799 -0.377) 5.965 3.090 ( -1.408 2.473 -5.514) 6.205 3.179 ( -0.721 -2.395 -0.821) 2.632 3.203 ( -0.950 3.300 -0.734) 3.512 3.270 ( -4.272 0.167 0.690) 4.331 3.324 ( -7.451 -1.138 -0.138) 7.539 3.402 ( -0.586 0.019 4.801) 4.837 3.516 ( -5.261 -0.770 -6.109) 8.099 3.633 ( 2.829 -2.885 2.793) 4.912 3.728 ( -1.322 -2.747 0.990) 3.205 3.859 ( 0.618 6.547 0.961) 6.646 3.879 ( 2.326 6.709 -0.451) 7.115 3.902 ( 0.040 5.898 0.044) 5.898 3.925 ( 0.231 7.805 -0.204) 7.811 3.950 ( 0.049 5.210 1.399) 5.395 3.988 ( -0.764 1.131 -0.415) 1.427 4.018 ( 2.244 0.838 -0.197) 2.404 4.041 ( 1.078 -1.122 -1.044) 1.874 4.131 ( 5.027 -1.032 -1.206) 5.272 4.147 ( 1.949 -1.099 -0.243) 2.251 4.245 ( 3.243 7.279 1.643) 8.137 4.320 ( 0.637 5.014 -1.347) 5.230 4.340 ( -1.052 7.535 0.163) 7.610 4.408 ( -0.753 7.936 -2.977) 8.509 4.446 ( 3.507 -1.189 0.054) 3.704 4.480 ( -0.520 -2.311 -0.522) 2.426 4.617 ( -2.634 1.307 1.749) 3.422 4.624 ( -1.977 0.593 4.130) 4.617 4.702 ( 0.155 5.395 2.877) 6.117 4.783 ( -3.037 6.653 -1.242) 7.418 4.795 ( 0.165 1.801 -1.166) 2.152 4.855 ( 0.164 5.620 -1.066) 5.722 4.881 ( -3.831 9.291 -1.805) 10.210 4.917 ( -1.370 -0.658 -3.858) 4.147 5.148 ( 0.806 -1.008 -1.902) 2.298 5.193 ( -1.884 -2.380 -2.281) 3.797 5.319 ( 2.342 -1.874 3.194) 4.382 5.342 ( 0.229 -2.708 1.969) 3.356 5.419 ( 4.776 -2.817 -0.928) 5.622 5.526 ( 2.632 -2.012 -5.689) 6.583 5.626 ( -1.028 -3.440 1.685) 3.967 5.680 ( -0.237 -3.675 0.477) 3.713 5.773 ( 1.022 -3.817 1.396) 4.191 5.862 ( -2.257 -6.146 -1.018) 6.626 6.085 ( -0.063 -9.570 1.789) 9.736 6.145 ( -0.667 -11.340 -1.694) 11.486 12.400 ( 2.681 15.335 0.992) 15.600 12.459 ( 2.274 13.053 -1.283) 13.311 12.550 ( -2.823 13.147 1.526) 13.533 12.746 ( -14.384 33.301 -9.945) 37.613 14.175 ( 9.388 -2.683 2.465) 10.070 14.421 ( 12.255 -5.763 -12.360) 18.334 14.675 ( -0.465 -7.104 3.711) 8.028 14.927 ( -4.222 -13.002 -4.079) 14.266 16.613 ( 6.116 -7.748 7.413) 12.345 16.906 ( 3.321 -13.275 -0.310) 13.688 17.043 ( -8.899 -16.197 15.925) 24.395 17.354 ( -9.329 -14.193 -1.304) 17.035 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -5.026 10.555 10.726) 15.865 0.911 ( 5.026 10.555 10.726) 15.865 1.019 ( -5.575 10.888 7.514) 14.356 1.019 ( 5.575 10.888 7.514) 14.356 1.300 ( -6.832 5.473 -2.759) 9.178 1.300 ( 6.832 5.473 -2.759) 9.178 1.388 ( -1.387 8.907 -9.039) 12.766 1.388 ( 1.387 8.907 -9.039) 12.766 1.571 ( -11.810 5.402 3.750) 13.517 1.571 ( 11.810 5.402 3.750) 13.517 1.761 ( -1.363 2.780 1.241) 3.336 1.761 ( 1.363 2.780 1.241) 3.336 1.932 ( -7.000 2.724 0.047) 7.511 1.932 ( 7.000 2.724 0.047) 7.511 2.132 ( -3.449 0.000 -0.765) 3.533 2.132 ( 3.449 0.000 -0.765) 3.533 2.381 ( -3.458 6.955 -1.793) 7.972 2.381 ( 3.458 6.955 -1.793) 7.972 2.389 ( -2.521 9.016 -4.095) 10.218 2.389 ( 2.521 9.016 -4.095) 10.218 2.803 ( -2.348 -0.600 6.267) 6.719 2.803 ( 2.348 -0.600 6.267) 6.719 2.957 ( -0.113 9.976 -0.017) 9.977 2.957 ( 0.113 9.976 -0.017) 9.977 3.040 ( -1.920 3.272 -1.690) 4.153 3.040 ( 1.920 3.272 -1.690) 4.153 3.078 ( -3.090 -0.488 -3.788) 4.913 3.078 ( 3.090 -0.488 -3.788) 4.913 3.184 ( -5.182 1.761 -0.381) 5.486 3.184 ( 5.182 1.761 -0.381) 5.486 3.217 ( -2.478 0.953 -0.614) 2.725 3.217 ( 2.478 0.953 -0.614) 2.725 3.415 ( -2.888 -0.043 1.335) 3.182 3.415 ( 2.888 -0.043 1.335) 3.182 3.690 ( -2.401 -2.931 1.763) 4.179 3.690 ( 2.401 -2.931 1.763) 4.179 3.881 ( -1.177 9.373 0.722) 9.474 3.881 ( 1.177 9.373 0.722) 9.474 3.929 ( -0.856 6.371 -1.185) 6.537 3.929 ( 0.856 6.371 -1.185) 6.537 3.959 ( -1.620 2.411 0.501) 2.948 3.959 ( 1.620 2.411 0.501) 2.948 4.048 ( -0.555 -1.113 -1.885) 2.259 4.048 ( 0.555 -1.113 -1.885) 2.259 4.177 ( -0.391 1.162 -0.673) 1.399 4.177 ( 0.391 1.162 -0.673) 1.399 4.312 ( -1.794 5.890 0.466) 6.174 4.312 ( 1.794 5.890 0.466) 6.174 4.363 ( -3.768 6.811 -1.467) 7.921 4.363 ( 3.768 6.811 -1.467) 7.921 4.484 ( -1.032 -3.053 0.215) 3.230 4.484 ( 1.032 -3.053 0.215) 3.230 4.588 ( -1.618 1.002 3.978) 4.410 4.588 ( 1.618 1.002 3.978) 4.410 4.725 ( -1.905 8.296 0.440) 8.523 4.725 ( 1.905 8.296 0.440) 8.523 4.825 ( -2.316 3.456 -1.424) 4.397 4.825 ( 2.316 3.456 -1.424) 4.397 4.878 ( -1.286 1.894 -3.151) 3.895 4.878 ( 1.286 1.894 -3.151) 3.895 5.163 ( -1.082 -1.231 -0.157) 1.646 5.163 ( 1.082 -1.231 -0.157) 1.646 5.340 ( -0.302 -2.457 3.478) 4.269 5.340 ( 0.302 -2.457 3.478) 4.269 5.523 ( -3.767 -3.395 -1.752) 5.365 5.523 ( 3.767 -3.395 -1.752) 5.365 5.638 ( -2.634 -3.451 -1.664) 4.649 5.638 ( 2.634 -3.451 -1.664) 4.649 5.812 ( -2.467 -5.495 1.741) 6.270 5.812 ( 2.467 -5.495 1.741) 6.270 6.111 ( -2.123 -10.236 -1.179) 10.520 6.111 ( 2.123 -10.236 -1.179) 10.520 12.471 ( -3.702 15.923 0.437) 16.353 12.471 ( 3.702 15.923 0.437) 16.353 12.546 ( -5.826 19.267 -1.700) 20.200 12.546 ( 5.826 19.267 -1.700) 20.200 14.387 ( -9.761 -4.886 2.315) 11.158 14.387 ( 9.761 -4.886 2.315) 11.158 14.801 ( -8.187 -10.207 -7.969) 15.321 14.801 ( 8.187 -10.207 -7.969) 15.321 16.773 ( -9.444 -11.811 12.065) 19.346 16.773 ( 9.444 -11.811 12.065) 19.346 17.135 ( -10.861 -10.423 -3.484) 15.452 17.135 ( 10.861 -10.423 -3.484) 15.452 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.000 16.630 6.705) 17.931 1.009 ( 0.000 20.230 6.574) 21.271 1.119 ( 0.000 8.277 -6.584) 10.576 1.307 ( 0.000 9.295 -2.343) 9.586 1.441 ( 0.000 6.283 1.659) 6.498 1.630 ( 0.000 6.219 -3.945) 7.365 1.649 ( 0.000 10.168 0.454) 10.178 1.686 ( 0.000 19.614 2.983) 19.840 1.731 ( 0.000 5.416 -1.758) 5.694 1.743 ( 0.000 5.599 -0.095) 5.600 1.783 ( 0.000 12.222 4.856) 13.151 1.924 ( 0.000 11.223 -0.604) 11.240 2.014 ( 0.000 13.429 2.698) 13.698 2.015 ( 0.000 11.599 -4.365) 12.393 2.141 ( 0.000 0.672 4.627) 4.676 2.279 ( 0.000 -1.473 -0.761) 1.658 2.488 ( 0.000 8.394 -0.845) 8.437 2.520 ( 0.000 10.417 -5.806) 11.926 2.615 ( 0.000 7.658 0.686) 7.689 2.644 ( 0.000 7.984 0.093) 7.985 2.736 ( 0.000 2.951 6.776) 7.391 2.823 ( 0.000 -0.100 6.568) 6.569 2.942 ( 0.000 -1.070 -0.130) 1.078 3.049 ( 0.000 4.264 -3.761) 5.686 3.103 ( 0.000 0.085 -3.184) 3.185 3.104 ( 0.000 0.285 -7.077) 7.083 3.169 ( 0.000 5.244 -1.897) 5.577 3.172 ( 0.000 5.328 -3.222) 6.227 3.329 ( 0.000 6.397 1.357) 6.540 3.356 ( 0.000 6.994 1.523) 7.158 3.391 ( 0.000 5.545 1.392) 5.717 3.430 ( 0.000 2.429 2.408) 3.421 3.453 ( 0.000 7.936 2.189) 8.232 3.537 ( 0.000 3.570 -0.843) 3.669 3.581 ( 0.000 -1.109 1.863) 2.168 3.684 ( 0.000 -1.266 -1.885) 2.270 3.859 ( 0.000 -4.114 0.810) 4.193 3.897 ( 0.000 -0.415 0.099) 0.426 3.909 ( 0.000 -3.292 2.402) 4.076 3.919 ( 0.000 -1.366 -0.343) 1.408 3.972 ( 0.000 3.230 -1.558) 3.586 4.032 ( 0.000 -3.596 -1.155) 3.777 4.113 ( 0.000 8.449 0.607) 8.471 4.164 ( 0.000 7.927 -2.324) 8.260 4.195 ( 0.000 10.764 1.070) 10.817 4.234 ( 0.000 14.186 0.340) 14.190 4.337 ( 0.000 2.181 4.056) 4.605 4.399 ( 0.000 2.330 -1.724) 2.899 4.414 ( 0.000 6.255 -1.444) 6.420 4.457 ( 0.000 0.764 -0.926) 1.201 4.534 ( 0.000 8.116 0.924) 8.168 4.570 ( 0.000 5.747 -0.552) 5.773 4.657 ( 0.000 3.540 1.458) 3.829 4.727 ( 0.000 1.656 0.355) 1.694 4.745 ( 0.000 3.356 3.225) 4.654 4.822 ( 0.000 1.670 -3.559) 3.932 4.878 ( 0.000 2.721 -0.162) 2.726 4.907 ( 0.000 0.539 -0.274) 0.604 5.013 ( 0.000 3.815 0.389) 3.835 5.042 ( 0.000 3.696 2.307) 4.357 5.105 ( 0.000 -5.209 -3.511) 6.282 5.212 ( 0.000 4.189 -5.786) 7.143 5.242 ( 0.000 -2.196 2.960) 3.686 5.279 ( 0.000 -3.138 2.189) 3.826 5.305 ( 0.000 -2.893 -0.644) 2.964 5.464 ( 0.000 -2.893 -4.581) 5.418 5.569 ( 0.000 -4.794 2.463) 5.390 5.580 ( 0.000 -4.242 1.819) 4.615 5.733 ( 0.000 -8.142 -1.407) 8.263 5.742 ( 0.000 -2.331 -3.279) 4.023 5.894 ( 0.000 -7.534 1.505) 7.683 5.922 ( 0.000 -10.286 -0.498) 10.299 12.677 ( 0.000 14.649 -0.461) 14.657 12.689 ( 0.000 13.530 -0.460) 13.538 12.896 ( 0.000 14.687 8.272) 16.856 13.413 ( 0.000 5.131 -14.897) 15.756 14.128 ( 0.000 0.169 -0.835) 0.852 14.179 ( 0.000 11.542 -6.162) 13.084 14.534 ( 0.000 -9.602 3.351) 10.170 14.647 ( 0.000 -16.832 0.256) 16.834 16.384 ( 0.000 -9.589 5.303) 10.958 16.581 ( 0.000 -15.594 2.192) 15.748 16.774 ( 0.000 -15.291 7.711) 17.125 17.072 ( 0.000 -21.356 -3.040) 21.572 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 11.141 12.752 6.023) 17.973 1.060 ( 4.779 18.155 6.600) 19.900 1.174 ( 3.410 7.133 -3.705) 8.731 1.323 ( 1.809 10.508 -1.219) 10.732 1.419 ( -1.986 10.443 2.835) 11.001 1.512 ( -8.881 5.018 -0.187) 10.203 1.611 ( -5.192 11.633 4.847) 13.630 1.634 ( -0.621 7.307 -2.781) 7.843 1.695 ( -1.404 4.611 -3.802) 6.139 1.772 ( -3.038 11.437 -4.727) 12.743 1.832 ( 2.719 6.218 -1.376) 6.925 1.877 ( -3.074 9.188 -2.461) 9.996 1.994 ( 4.635 15.856 3.698) 16.928 2.100 ( 2.425 8.529 4.470) 9.930 2.160 ( 1.522 4.781 2.606) 5.654 2.278 ( -1.461 4.841 -0.450) 5.077 2.503 ( 1.432 9.012 -0.830) 9.163 2.537 ( 1.703 9.270 -4.022) 10.247 2.590 ( -2.129 8.190 0.487) 8.476 2.623 ( -1.711 8.753 -0.725) 8.948 2.755 ( 2.149 2.808 5.880) 6.861 2.824 ( 0.226 1.341 5.635) 5.796 2.965 ( 2.057 -1.246 -1.870) 3.047 3.065 ( 0.616 2.737 -2.033) 3.465 3.084 ( -0.679 0.779 -7.693) 7.762 3.110 ( -0.923 -0.982 -2.601) 2.929 3.134 ( -2.714 3.316 -1.039) 4.409 3.162 ( -1.463 2.840 -3.139) 4.479 3.304 ( -1.617 5.309 2.036) 5.911 3.335 ( -2.882 7.081 2.747) 8.124 3.350 ( -2.009 8.698 1.565) 9.063 3.360 ( -2.547 10.244 1.001) 10.603 3.439 ( -0.699 5.993 1.465) 6.209 3.530 ( -3.538 2.383 -3.662) 5.622 3.603 ( 1.634 0.755 1.026) 2.072 3.665 ( -0.672 -2.439 0.891) 2.682 3.857 ( 0.493 -1.548 1.546) 2.242 3.893 ( 0.307 -3.664 -0.494) 3.710 3.929 ( 2.021 -3.227 -0.191) 3.813 3.962 ( 0.900 -3.137 -0.720) 3.342 4.030 ( 4.946 2.677 0.454) 5.643 4.097 ( 4.927 0.444 -0.741) 5.003 4.126 ( 1.434 7.974 0.842) 8.146 4.165 ( -0.313 8.017 -1.019) 8.087 4.184 ( -0.842 10.416 1.204) 10.519 4.219 ( -0.583 11.469 -0.811) 11.512 4.362 ( 2.100 1.759 2.488) 3.700 4.407 ( 0.345 0.940 -0.419) 1.085 4.446 ( -0.139 2.715 -0.400) 2.748 4.451 ( 2.108 4.544 -1.266) 5.166 4.512 ( -1.819 6.401 1.171) 6.757 4.569 ( -0.682 6.444 -1.155) 6.582 4.658 ( -0.060 4.513 1.415) 4.730 4.671 ( -2.594 4.102 2.159) 5.312 4.771 ( 1.139 1.545 0.081) 1.921 4.823 ( 0.039 1.664 -3.291) 3.688 4.875 ( -0.241 3.260 -0.084) 3.270 4.921 ( 0.655 2.465 -1.521) 2.969 5.004 ( -1.641 7.119 0.708) 7.340 5.014 ( -1.512 1.494 0.356) 2.156 5.117 ( 1.334 -1.168 -0.875) 1.977 5.184 ( -1.566 2.894 -2.700) 4.256 5.259 ( 0.566 -4.209 1.445) 4.486 5.282 ( -0.041 -2.775 2.459) 3.708 5.349 ( 4.157 -3.730 -0.247) 5.591 5.470 ( 0.124 -3.721 -3.683) 5.237 5.551 ( -0.689 -3.664 1.102) 3.888 5.589 ( -0.355 -5.229 0.788) 5.300 5.706 ( -1.082 -4.366 -0.716) 4.555 5.746 ( -0.792 -3.442 -2.103) 4.111 5.872 ( -0.931 -9.901 1.686) 10.087 5.911 ( -1.237 -11.188 -0.759) 11.282 12.678 ( 1.720 13.094 1.520) 13.293 12.761 ( 3.757 13.829 -1.684) 14.429 12.873 ( -0.265 17.261 6.081) 18.303 13.251 ( -12.676 14.540 -10.038) 21.745 14.146 ( 5.089 0.976 1.950) 5.536 14.327 ( 5.957 -1.949 -7.539) 9.804 14.503 ( -1.127 -9.286 2.461) 9.672 14.633 ( -1.752 -15.313 -1.726) 15.509 16.422 ( 3.501 -10.863 5.858) 12.829 16.577 ( -1.434 -16.444 6.296) 17.667 16.778 ( 1.759 -13.326 1.637) 13.541 17.008 ( -5.778 -19.447 -3.378) 20.567 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -5.207 12.081 5.813) 14.382 1.137 ( 5.207 12.081 5.813) 14.382 1.229 ( -11.045 10.060 4.247) 15.532 1.229 ( 11.045 10.060 4.247) 15.532 1.418 ( -4.112 7.943 -0.893) 8.989 1.418 ( 4.112 7.943 -0.893) 8.989 1.597 ( -4.816 7.963 -5.030) 10.579 1.597 ( 4.816 7.963 -5.030) 10.579 1.673 ( -1.280 5.062 -2.240) 5.682 1.673 ( 1.280 5.062 -2.240) 5.682 1.863 ( -0.486 6.570 -2.558) 7.067 1.863 ( 0.486 6.570 -2.558) 7.067 2.098 ( -3.809 12.172 5.287) 13.806 2.098 ( 3.809 12.172 5.287) 13.806 2.206 ( -4.127 9.637 0.873) 10.519 2.206 ( 4.127 9.637 0.873) 10.519 2.541 ( -2.265 8.582 -0.298) 8.881 2.541 ( 2.265 8.582 -0.298) 8.881 2.584 ( -2.222 9.280 -1.839) 9.718 2.584 ( 2.222 9.280 -1.839) 9.718 2.812 ( -2.286 2.176 4.336) 5.363 2.812 ( 2.286 2.176 4.336) 5.363 3.018 ( -3.636 -1.224 -3.185) 4.986 3.018 ( 3.636 -1.224 -3.185) 4.986 3.081 ( -1.817 1.527 -1.437) 2.775 3.081 ( 1.817 1.527 -1.437) 2.775 3.128 ( -1.441 0.398 -3.086) 3.429 3.128 ( 1.441 0.398 -3.086) 3.429 3.302 ( -0.964 5.855 2.436) 6.414 3.302 ( 0.964 5.855 2.436) 6.414 3.328 ( -0.354 13.081 0.722) 13.106 3.328 ( 0.354 13.081 0.722) 13.106 3.450 ( -2.611 5.049 -1.080) 5.786 3.450 ( 2.611 5.049 -1.080) 5.786 3.642 ( -1.987 -1.176 0.225) 2.320 3.642 ( 1.987 -1.176 0.225) 2.320 3.881 ( -1.175 -3.130 0.111) 3.345 3.881 ( 1.175 -3.130 0.111) 3.345 3.962 ( -0.813 -3.562 -0.356) 3.671 3.962 ( 0.813 -3.562 -0.356) 3.671 4.114 ( -2.871 5.232 0.768) 6.017 4.114 ( 2.871 5.232 0.768) 6.017 4.154 ( -1.461 9.504 1.023) 9.670 4.154 ( 1.461 9.504 1.023) 9.670 4.208 ( -1.710 5.864 -1.460) 6.280 4.208 ( 1.710 5.864 -1.460) 6.280 4.400 ( -1.223 -1.678 1.022) 2.314 4.400 ( 1.223 -1.678 1.022) 2.314 4.446 ( -2.064 4.963 1.107) 5.488 4.446 ( 2.064 4.963 1.107) 5.488 4.532 ( -2.847 6.026 -1.663) 6.869 4.532 ( 2.847 6.026 -1.663) 6.869 4.651 ( -0.517 5.928 2.035) 6.289 4.651 ( 0.517 5.928 2.035) 6.289 4.805 ( -1.870 0.041 -3.375) 3.859 4.805 ( 1.870 0.041 -3.375) 3.859 4.894 ( -2.148 5.577 -0.446) 5.993 4.894 ( 2.148 5.577 -0.446) 5.993 4.993 ( -0.904 5.205 0.653) 5.323 4.993 ( 0.904 5.205 0.653) 5.323 5.151 ( -1.774 1.384 -0.797) 2.386 5.151 ( 1.774 1.384 -0.797) 2.386 5.272 ( -0.753 -4.332 2.729) 5.176 5.272 ( 0.753 -4.332 2.729) 5.176 5.439 ( -3.584 -4.580 -1.551) 6.019 5.439 ( 3.584 -4.580 -1.551) 6.019 5.560 ( -1.608 -4.107 -0.598) 4.451 5.560 ( 1.608 -4.107 -0.598) 4.451 5.714 ( -1.636 -3.146 0.098) 3.547 5.714 ( 1.636 -3.146 0.098) 3.547 5.880 ( -1.435 -11.888 -0.137) 11.975 5.880 ( 1.435 -11.888 -0.137) 11.975 12.738 ( -3.660 12.541 2.873) 13.376 12.738 ( 3.660 12.541 2.873) 13.376 13.001 ( -10.901 20.041 -3.827) 23.133 13.001 ( 10.901 20.041 -3.827) 23.133 14.284 ( -6.966 -4.236 1.621) 8.312 14.284 ( 6.966 -4.236 1.621) 8.312 14.567 ( -4.685 -11.869 -4.272) 13.457 14.567 ( 4.685 -11.869 -4.272) 13.457 16.509 ( -4.560 -13.829 7.651) 16.449 16.509 ( 4.560 -13.829 7.651) 16.449 16.872 ( -6.743 -15.442 -3.270) 17.164 16.872 ( 6.743 -15.442 -3.270) 17.164 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 0.000 17.220 3.114) 17.499 1.318 ( 0.000 11.771 -4.414) 12.571 1.413 ( 0.000 20.093 1.706) 20.165 1.519 ( 0.000 11.174 -1.256) 11.245 1.592 ( 0.000 9.378 -0.147) 9.379 1.692 ( 0.000 3.528 -5.141) 6.236 1.758 ( 0.000 4.317 1.496) 4.569 1.856 ( 0.000 6.760 -0.310) 6.767 1.872 ( 0.000 8.384 0.760) 8.419 1.928 ( 0.000 6.147 0.225) 6.151 2.046 ( 0.000 10.119 3.834) 10.821 2.065 ( 0.000 2.662 1.414) 3.014 2.182 ( 0.000 2.800 -2.010) 3.447 2.226 ( 0.000 6.602 -2.871) 7.199 2.342 ( 0.000 7.732 6.309) 9.979 2.416 ( 0.000 22.422 3.071) 22.631 2.567 ( 0.000 0.879 1.061) 1.378 2.625 ( 0.000 1.893 -2.445) 3.092 2.775 ( 0.000 4.636 1.995) 5.048 2.799 ( 0.000 4.185 1.396) 4.412 2.850 ( 0.000 8.584 4.450) 9.669 2.871 ( 0.000 6.773 2.430) 7.196 2.934 ( 0.000 1.131 0.622) 1.291 3.117 ( 0.000 1.077 -5.614) 5.717 3.132 ( 0.000 2.632 -6.114) 6.657 3.165 ( 0.000 2.336 -2.117) 3.152 3.191 ( 0.000 3.628 -5.889) 6.917 3.197 ( 0.000 -2.384 -4.616) 5.195 3.366 ( 0.000 2.148 2.595) 3.369 3.402 ( 0.000 -0.638 0.628) 0.895 3.479 ( 0.000 -0.388 0.470) 0.609 3.507 ( 0.000 3.410 7.005) 7.791 3.524 ( 0.000 -1.561 -0.801) 1.754 3.672 ( 0.000 7.649 2.263) 7.976 3.683 ( 0.000 5.996 2.440) 6.474 3.753 ( 0.000 8.651 1.250) 8.741 3.796 ( 0.000 -1.638 2.616) 3.087 3.835 ( 0.000 -3.758 -3.394) 5.064 3.895 ( 0.000 1.592 -2.179) 2.699 3.911 ( 0.000 0.557 -3.474) 3.519 4.012 ( 0.000 2.826 0.029) 2.826 4.051 ( 0.000 5.153 -1.918) 5.499 4.272 ( 0.000 7.025 1.229) 7.132 4.279 ( 0.000 0.556 2.326) 2.391 4.342 ( 0.000 8.073 -0.533) 8.090 4.394 ( 0.000 -0.953 -2.206) 2.403 4.438 ( 0.000 8.548 1.084) 8.616 4.478 ( 0.000 9.417 -0.877) 9.458 4.532 ( 0.000 6.477 0.733) 6.519 4.537 ( 0.000 4.332 0.012) 4.332 4.630 ( 0.000 1.948 0.916) 2.153 4.638 ( 0.000 2.460 0.398) 2.492 4.771 ( 0.000 5.987 1.102) 6.088 4.772 ( 0.000 2.482 0.314) 2.502 4.830 ( 0.000 -0.002 0.246) 0.246 4.843 ( 0.000 5.441 0.329) 5.451 4.888 ( 0.000 -0.623 -1.389) 1.522 4.944 ( 0.000 3.902 -3.045) 4.950 5.016 ( 0.000 -3.544 0.162) 3.547 5.034 ( 0.000 1.797 0.293) 1.820 5.171 ( 0.000 -0.987 0.823) 1.285 5.217 ( 0.000 3.406 2.033) 3.967 5.225 ( 0.000 -1.541 -1.040) 1.859 5.238 ( 0.000 0.875 3.677) 3.780 5.326 ( 0.000 3.799 -2.397) 4.492 5.389 ( 0.000 -3.582 -2.666) 4.465 5.489 ( 0.000 -3.050 1.160) 3.263 5.492 ( 0.000 -4.682 0.847) 4.758 5.606 ( 0.000 -8.278 -0.354) 8.285 5.609 ( 0.000 -3.914 -0.557) 3.953 5.771 ( 0.000 -4.526 1.230) 4.690 5.862 ( 0.000 1.023 -2.809) 2.990 12.914 ( 0.000 9.184 -1.202) 9.262 12.928 ( 0.000 10.061 -0.782) 10.092 13.095 ( 0.000 5.063 7.465) 9.020 13.356 ( 0.000 -7.456 -4.158) 8.537 14.159 ( 0.000 2.051 4.516) 4.960 14.326 ( 0.000 -11.937 1.257) 12.003 14.373 ( 0.000 -5.063 -0.740) 5.117 14.479 ( 0.000 13.537 -9.122) 16.323 16.187 ( 0.000 -9.966 3.508) 10.565 16.291 ( 0.000 -13.553 1.842) 13.677 16.484 ( 0.000 -14.775 1.695) 14.872 16.654 ( 0.000 -20.500 -3.295) 20.764 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 5.969 14.625 2.592) 16.007 1.354 ( 3.084 10.903 -4.243) 12.100 1.426 ( 0.908 18.054 1.508) 18.140 1.544 ( 2.312 11.104 -0.967) 11.383 1.586 ( -3.957 5.909 -0.333) 7.119 1.643 ( -2.938 9.768 0.221) 10.202 1.733 ( -1.983 4.740 -1.176) 5.271 1.788 ( -2.945 6.717 1.548) 7.496 1.800 ( -4.192 7.981 2.002) 9.235 1.882 ( -5.671 3.539 -2.697) 7.208 2.000 ( -2.233 7.113 -2.642) 7.909 2.013 ( -5.411 4.043 -2.229) 7.112 2.203 ( 6.402 5.864 6.282) 10.716 2.294 ( 1.684 8.263 5.219) 9.917 2.443 ( 5.819 10.621 -0.751) 12.134 2.453 ( 2.839 18.660 1.654) 18.947 2.598 ( 2.643 1.427 0.400) 3.030 2.641 ( 1.324 2.533 -1.813) 3.385 2.760 ( -0.769 6.995 2.257) 7.390 2.785 ( -1.271 6.134 1.427) 6.425 2.853 ( 0.613 5.819 2.181) 6.245 2.888 ( 1.000 4.488 2.916) 5.444 2.957 ( 2.193 1.433 -0.127) 2.622 3.092 ( -2.137 0.956 -4.243) 4.846 3.112 ( -3.399 0.287 -3.697) 5.031 3.137 ( -2.607 1.841 -2.067) 3.802 3.143 ( -1.068 0.265 -3.824) 3.979 3.191 ( -1.550 3.459 -5.255) 6.480 3.357 ( -0.434 2.634 2.562) 3.700 3.396 ( -1.573 1.577 1.875) 2.912 3.444 ( 0.694 -2.147 0.920) 2.437 3.517 ( -0.891 -0.679 -1.200) 1.642 3.558 ( 2.445 7.202 1.069) 7.681 3.659 ( -1.719 7.906 -0.875) 8.138 3.712 ( 1.375 6.192 1.702) 6.567 3.737 ( -0.384 9.158 0.923) 9.213 3.822 ( 1.649 -1.567 3.228) 3.949 3.827 ( 0.031 -3.722 -0.885) 3.826 3.866 ( -1.713 3.452 0.237) 3.861 3.909 ( -0.330 -1.749 -0.480) 1.844 4.081 ( 3.908 1.774 -1.963) 4.719 4.100 ( 5.544 1.479 -2.149) 6.127 4.252 ( -1.776 -0.433 1.680) 2.483 4.293 ( 0.978 5.738 0.746) 5.868 4.349 ( -1.028 5.814 -0.793) 5.957 4.357 ( -1.322 3.845 -1.490) 4.330 4.443 ( 0.104 6.912 1.003) 6.985 4.473 ( -0.693 8.562 -0.189) 8.592 4.524 ( -0.431 5.734 0.977) 5.833 4.548 ( 1.145 3.301 -0.371) 3.513 4.589 ( -2.686 3.039 1.370) 4.281 4.636 ( -1.229 0.779 -0.565) 1.561 4.769 ( 0.824 5.448 0.975) 5.596 4.791 ( 0.682 6.987 1.369) 7.152 4.840 ( 0.576 3.154 -0.717) 3.285 4.846 ( 0.613 3.186 -0.591) 3.298 4.915 ( 1.963 -0.591 -1.706) 2.667 4.955 ( 0.687 2.272 -2.603) 3.523 5.012 ( 0.118 -1.274 1.112) 1.695 5.039 ( -0.058 0.367 0.262) 0.455 5.169 ( -0.047 -2.152 1.265) 2.496 5.194 ( -0.942 -2.568 1.557) 3.147 5.228 ( 0.539 5.619 0.603) 5.677 5.274 ( 0.655 -0.152 -0.162) 0.692 5.312 ( 0.267 2.987 -0.551) 3.049 5.393 ( 0.007 -3.452 -2.308) 4.152 5.485 ( -0.432 -3.794 0.887) 3.921 5.489 ( -0.284 -3.770 0.840) 3.873 5.620 ( 1.635 -7.825 -0.098) 7.994 5.635 ( 2.522 -2.413 -0.689) 3.558 5.741 ( -2.773 -5.202 0.946) 5.970 5.811 ( -4.481 1.258 -2.149) 5.126 12.905 ( 1.055 9.524 1.390) 9.683 12.976 ( 1.056 8.087 -0.317) 8.162 13.116 ( 3.323 6.102 3.946) 7.990 13.325 ( -3.199 -4.223 -3.902) 6.580 14.179 ( 1.863 0.494 4.094) 4.525 14.290 ( -2.766 -8.336 2.109) 9.033 14.392 ( 1.284 -5.252 -2.118) 5.807 14.458 ( -1.802 9.089 -7.727) 12.065 16.206 ( 1.744 -10.694 3.700) 11.449 16.284 ( -0.985 -13.483 2.995) 13.847 16.497 ( 1.522 -14.949 -0.087) 15.026 16.622 ( -2.994 -19.300 -3.157) 19.784 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -7.649 10.481 0.220) 12.977 1.360 ( 7.649 10.481 0.220) 12.977 1.439 ( -1.944 11.334 0.475) 11.509 1.439 ( 1.944 11.334 0.475) 11.509 1.617 ( -4.001 10.439 -0.323) 11.184 1.617 ( 4.001 10.439 -0.323) 11.184 1.733 ( -3.864 8.505 1.775) 9.509 1.733 ( 3.864 8.505 1.775) 9.509 1.766 ( -0.623 4.616 -3.098) 5.594 1.766 ( 0.623 4.616 -3.098) 5.594 1.974 ( -0.741 4.677 -1.282) 4.906 1.974 ( 0.741 4.677 -1.282) 4.906 2.291 ( -2.229 7.404 5.848) 9.695 2.291 ( 2.229 7.404 5.848) 9.695 2.497 ( -0.686 15.173 -0.629) 15.201 2.497 ( 0.686 15.173 -0.629) 15.201 2.646 ( -1.424 2.149 -0.416) 2.612 2.646 ( 1.424 2.149 -0.416) 2.612 2.761 ( -0.889 7.946 1.513) 8.137 2.761 ( 0.889 7.946 1.513) 8.137 2.880 ( -1.675 3.366 1.242) 3.960 2.880 ( 1.675 3.366 1.242) 3.960 3.022 ( -4.202 0.909 -1.223) 4.470 3.022 ( 4.202 0.909 -1.223) 4.470 3.083 ( -1.778 0.850 -0.690) 2.088 3.083 ( 1.778 0.850 -0.690) 2.088 3.155 ( -1.574 2.607 -5.022) 5.873 3.155 ( 1.574 2.607 -5.022) 5.873 3.363 ( -1.111 2.237 2.851) 3.790 3.363 ( 1.111 2.237 2.851) 3.790 3.484 ( -2.231 -0.262 -1.406) 2.650 3.484 ( 2.231 -0.262 -1.406) 2.650 3.610 ( -2.699 8.079 -1.737) 8.693 3.610 ( 2.699 8.079 -1.737) 8.693 3.727 ( -0.953 8.938 -0.929) 9.036 3.727 ( 0.953 8.938 -0.929) 9.036 3.832 ( -0.891 0.106 3.218) 3.341 3.832 ( 0.891 0.106 3.218) 3.341 3.883 ( -2.242 -2.939 1.546) 4.006 3.883 ( 2.242 -2.939 1.546) 4.006 4.157 ( -2.562 0.870 -0.947) 2.867 4.157 ( 2.562 0.870 -0.947) 2.867 4.256 ( -3.757 -2.595 -1.460) 4.794 4.256 ( 3.757 -2.595 -1.460) 4.794 4.345 ( -1.284 8.828 0.215) 8.923 4.345 ( 1.284 8.828 0.215) 8.923 4.450 ( -1.014 6.779 0.635) 6.884 4.450 ( 1.014 6.779 0.635) 6.884 4.537 ( -1.862 5.199 1.239) 5.660 4.537 ( 1.862 5.199 1.239) 5.660 4.592 ( -2.671 0.940 -0.843) 2.954 4.592 ( 2.671 0.940 -0.843) 2.954 4.790 ( -0.766 6.926 1.169) 7.065 4.790 ( 0.766 6.926 1.169) 7.065 4.851 ( -0.405 4.145 -1.332) 4.373 4.851 ( 0.405 4.145 -1.332) 4.373 4.952 ( -1.237 0.549 -1.743) 2.207 4.952 ( 1.237 0.549 -1.743) 2.207 5.026 ( -0.971 -0.137 0.972) 1.381 5.026 ( 0.971 -0.137 0.972) 1.381 5.178 ( -0.832 -3.965 1.923) 4.485 5.178 ( 0.832 -3.965 1.923) 4.485 5.246 ( -1.447 5.267 -1.043) 5.561 5.246 ( 1.447 5.267 -1.043) 5.561 5.364 ( -2.890 -2.344 -0.696) 3.786 5.364 ( 2.890 -2.344 -0.696) 3.786 5.483 ( -0.309 -3.423 0.702) 3.508 5.483 ( 0.309 -3.423 0.702) 3.508 5.673 ( -3.428 -6.955 0.395) 7.764 5.673 ( 3.428 -6.955 0.395) 7.764 5.710 ( -4.795 0.513 -1.147) 4.957 5.710 ( 4.795 0.513 -1.147) 4.957 12.949 ( -2.648 8.513 2.648) 9.301 12.949 ( 2.648 8.513 2.648) 9.301 13.227 ( -6.138 2.642 -2.207) 7.038 13.227 ( 6.138 2.642 -2.207) 7.038 14.229 ( -2.985 -3.606 3.197) 5.668 14.229 ( 2.985 -3.606 3.197) 5.668 14.421 ( -1.646 0.217 -4.780) 5.061 14.421 ( 1.646 0.217 -4.780) 5.061 16.249 ( -2.222 -12.315 3.938) 13.119 16.249 ( 2.222 -12.315 3.938) 13.119 16.550 ( -3.541 -16.720 -2.364) 17.253 16.550 ( 3.541 -16.720 -2.364) 17.253 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 14.810 1.494) 14.885 1.559 ( 0.000 12.032 -2.619) 12.313 1.712 ( 0.000 7.884 0.128) 7.885 1.769 ( 0.000 8.303 -0.719) 8.334 1.791 ( 0.000 9.064 -1.505) 9.188 1.800 ( 0.000 14.442 -3.420) 14.841 1.861 ( 0.000 7.060 3.635) 7.941 1.970 ( 0.000 2.363 -0.461) 2.408 2.013 ( 0.000 5.477 1.919) 5.803 2.037 ( 0.000 7.528 0.788) 7.569 2.153 ( 0.000 2.825 0.462) 2.863 2.154 ( 0.000 5.517 -1.726) 5.780 2.251 ( 0.000 4.373 -2.067) 4.837 2.279 ( 0.000 -0.168 -0.085) 0.188 2.454 ( 0.000 2.998 6.901) 7.524 2.563 ( 0.000 -0.713 -0.074) 0.717 2.650 ( 0.000 1.117 0.605) 1.270 2.756 ( 0.000 9.377 -2.012) 9.590 2.795 ( 0.000 -0.823 1.811) 1.989 2.805 ( 0.000 -0.673 1.434) 1.584 2.961 ( 0.000 0.631 1.921) 2.022 2.976 ( 0.000 0.002 4.082) 4.082 3.026 ( 0.000 5.567 -1.109) 5.677 3.074 ( 0.000 -5.129 -3.997) 6.503 3.164 ( 0.000 2.850 -1.404) 3.177 3.167 ( 0.000 0.759 -0.629) 0.986 3.194 ( 0.000 2.212 -4.846) 5.327 3.322 ( 0.000 5.319 -4.169) 6.758 3.396 ( 0.000 -1.061 0.070) 1.064 3.409 ( 0.000 0.650 0.460) 0.796 3.452 ( 0.000 1.905 2.693) 3.299 3.527 ( 0.000 3.688 0.860) 3.787 3.555 ( 0.000 2.633 1.956) 3.280 3.738 ( 0.000 -3.294 -3.320) 4.677 3.746 ( 0.000 2.680 2.491) 3.659 3.781 ( 0.000 -0.305 4.295) 4.305 3.794 ( 0.000 3.966 0.581) 4.009 3.908 ( 0.000 -0.357 -4.766) 4.779 3.919 ( 0.000 0.672 -0.911) 1.132 3.966 ( 0.000 8.835 -2.068) 9.074 4.136 ( 0.000 7.130 0.482) 7.146 4.151 ( 0.000 4.139 -0.240) 4.146 4.270 ( 0.000 -0.489 3.977) 4.007 4.338 ( 0.000 -0.152 -0.013) 0.152 4.424 ( 0.000 3.827 1.804) 4.231 4.516 ( 0.000 8.487 -1.642) 8.644 4.587 ( 0.000 2.209 0.856) 2.369 4.603 ( 0.000 6.168 0.079) 6.168 4.624 ( 0.000 6.665 -0.955) 6.733 4.656 ( 0.000 3.735 -2.138) 4.303 4.660 ( 0.000 2.488 1.473) 2.891 4.717 ( 0.000 6.124 -0.261) 6.130 4.778 ( 0.000 0.310 -0.653) 0.723 4.826 ( 0.000 0.427 -2.199) 2.240 4.895 ( 0.000 4.362 2.231) 4.899 4.899 ( 0.000 1.386 2.835) 3.156 4.959 ( 0.000 0.515 -0.055) 0.517 4.962 ( 0.000 3.940 0.124) 3.942 5.013 ( 0.000 2.590 -2.308) 3.469 5.051 ( 0.000 -0.349 -2.077) 2.106 5.162 ( 0.000 0.933 1.971) 2.181 5.219 ( 0.000 1.187 -0.728) 1.392 5.220 ( 0.000 2.502 2.449) 3.501 5.336 ( 0.000 3.473 1.286) 3.704 5.337 ( 0.000 -1.117 -2.020) 2.308 5.367 ( 0.000 -1.809 0.041) 1.810 5.419 ( 0.000 -2.349 1.043) 2.571 5.443 ( 0.000 -1.647 1.074) 1.966 5.508 ( 0.000 -0.422 -1.328) 1.394 5.557 ( 0.000 -1.943 -3.534) 4.033 5.725 ( 0.000 -1.176 4.064) 4.231 5.868 ( 0.000 -0.830 -2.767) 2.889 13.042 ( 0.000 3.621 -0.326) 3.635 13.068 ( 0.000 3.843 -0.921) 3.952 13.119 ( 0.000 -1.282 2.549) 2.853 13.194 ( 0.000 -7.961 -1.031) 8.027 14.138 ( 0.000 -5.388 1.551) 5.607 14.162 ( 0.000 -0.369 1.432) 1.479 14.388 ( 0.000 4.979 4.812) 6.924 14.731 ( 0.000 10.328 -8.332) 13.270 16.000 ( 0.000 -8.817 1.895) 9.019 16.045 ( 0.000 -11.398 1.045) 11.446 16.190 ( 0.000 -14.820 0.182) 14.821 16.272 ( 0.000 -18.052 -2.299) 18.198 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 2.353 13.459 1.194) 13.715 1.578 ( 1.986 11.210 -3.255) 11.840 1.701 ( -5.372 6.287 0.818) 8.309 1.717 ( -1.828 8.518 -1.870) 8.911 1.777 ( -1.209 13.477 -1.868) 13.660 1.813 ( 0.321 6.726 -2.674) 7.245 1.838 ( -0.491 6.663 -0.513) 6.701 1.906 ( -4.155 2.936 -1.525) 5.311 1.959 ( -1.322 10.453 4.926) 11.631 2.009 ( -2.597 8.782 2.014) 9.377 2.075 ( -3.470 2.460 0.500) 4.283 2.113 ( -3.962 4.861 0.218) 6.275 2.314 ( 6.694 5.105 3.544) 9.134 2.397 ( 3.422 3.686 2.885) 5.799 2.552 ( 7.122 1.037 -1.055) 7.274 2.598 ( 2.854 -1.103 -0.700) 3.139 2.662 ( 1.622 3.157 1.612) 3.898 2.766 ( 0.366 6.493 -1.911) 6.778 2.807 ( 0.599 -1.569 0.991) 1.950 2.823 ( 1.360 1.137 1.489) 2.315 2.942 ( -0.972 1.265 1.280) 2.045 2.957 ( -0.536 0.335 1.421) 1.555 3.024 ( -1.392 1.812 -1.313) 2.635 3.049 ( -1.915 -1.782 -1.241) 2.895 3.132 ( -1.353 1.596 -0.226) 2.104 3.171 ( -0.269 2.951 -3.247) 4.396 3.196 ( 0.119 3.035 -3.501) 4.635 3.277 ( -3.571 3.351 -3.461) 5.996 3.389 ( -0.565 -0.336 0.905) 1.119 3.403 ( -0.998 -0.259 0.301) 1.074 3.454 ( 1.433 4.427 1.045) 4.769 3.537 ( -0.577 4.343 -1.667) 4.688 3.603 ( 3.740 -1.117 2.773) 4.788 3.711 ( -1.511 1.352 0.996) 2.259 3.757 ( 0.917 -1.123 -0.774) 1.643 3.796 ( 2.152 2.752 3.672) 5.068 3.816 ( 0.738 1.109 0.381) 1.386 3.901 ( -0.299 1.196 0.651) 1.394 3.969 ( 0.421 8.620 -1.341) 8.734 3.971 ( 3.058 2.523 -3.386) 5.214 4.121 ( -0.677 4.147 0.599) 4.244 4.146 ( 0.008 1.924 -0.199) 1.934 4.212 ( -4.395 -2.304 3.150) 5.878 4.294 ( -4.275 -2.166 -0.912) 4.878 4.448 ( 2.396 5.890 1.249) 6.480 4.521 ( 0.197 7.454 -1.669) 7.641 4.589 ( -0.097 5.719 0.668) 5.759 4.600 ( -1.132 5.000 0.380) 5.140 4.611 ( 0.081 5.134 -0.624) 5.172 4.647 ( -0.916 3.158 0.953) 3.424 4.657 ( -0.035 4.789 -1.654) 5.067 4.687 ( -2.023 6.012 -0.452) 6.359 4.822 ( 3.210 0.550 0.250) 3.266 4.876 ( 3.992 0.289 -1.966) 4.459 4.895 ( -0.114 2.968 1.972) 3.565 4.926 ( 1.652 4.776 1.175) 5.189 4.952 ( -0.675 4.452 -0.345) 4.516 4.969 ( 1.538 -1.244 0.989) 2.212 5.003 ( -0.939 2.063 -2.064) 3.065 5.060 ( 0.435 1.195 -0.990) 1.611 5.141 ( -1.778 -0.859 1.636) 2.564 5.168 ( -2.550 2.015 0.853) 3.360 5.258 ( 1.504 0.745 -0.139) 1.685 5.315 ( -1.275 0.067 -1.633) 2.072 5.358 ( 1.402 0.580 -0.432) 1.578 5.385 ( 0.711 2.403 -0.152) 2.510 5.418 ( 0.197 -1.897 1.542) 2.452 5.442 ( -0.175 -1.724 0.917) 1.960 5.509 ( 1.247 -2.626 0.181) 2.913 5.591 ( 1.927 -2.249 -2.580) 3.928 5.703 ( -1.374 -0.206 3.174) 3.465 5.827 ( -3.748 -0.286 -2.511) 4.520 13.044 ( 0.767 4.269 0.768) 4.405 13.085 ( 0.209 2.928 0.086) 2.937 13.135 ( 1.856 -2.567 0.773) 3.261 13.192 ( -0.264 -7.462 -1.048) 7.540 14.142 ( 0.415 -4.375 1.885) 4.782 14.162 ( -0.121 -0.047 2.106) 2.109 14.421 ( 3.560 5.269 2.100) 6.696 14.670 ( -5.689 9.626 -6.947) 13.163 16.008 ( 0.693 -9.280 1.933) 9.504 16.040 ( -0.504 -11.178 1.425) 11.280 16.198 ( 0.829 -15.055 -0.445) 15.084 16.257 ( -1.381 -17.420 -2.119) 17.603 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -5.692 9.892 0.162) 11.414 1.561 ( 5.692 9.892 0.162) 11.414 1.648 ( -4.275 9.185 -3.143) 10.607 1.648 ( 4.275 9.185 -3.143) 10.607 1.786 ( -1.786 6.833 -1.457) 7.211 1.786 ( 1.786 6.833 -1.457) 7.211 1.863 ( -1.305 6.537 -2.303) 7.052 1.863 ( 1.305 6.537 -2.303) 7.052 1.961 ( -1.418 12.157 4.635) 13.088 1.961 ( 1.418 12.157 4.635) 13.088 2.054 ( -1.249 3.328 1.934) 4.047 2.054 ( 1.249 3.328 1.934) 4.047 2.408 ( -2.164 5.066 4.134) 6.887 2.408 ( 2.164 5.066 4.134) 6.887 2.633 ( -0.596 -0.740 -2.690) 2.853 2.633 ( 0.596 -0.740 -2.690) 2.853 2.729 ( -4.075 5.439 0.745) 6.837 2.729 ( 4.075 5.439 0.745) 6.837 2.825 ( -0.961 -0.603 1.154) 1.618 2.825 ( 0.961 -0.603 1.154) 1.618 2.958 ( -0.855 2.930 0.129) 3.055 2.958 ( 0.855 2.930 0.129) 3.055 3.001 ( -1.660 -1.546 -1.332) 2.631 3.001 ( 1.660 -1.546 -1.332) 2.631 3.142 ( -1.999 2.629 -0.607) 3.359 3.142 ( 1.999 2.629 -0.607) 3.359 3.217 ( -2.064 3.158 -4.370) 5.774 3.217 ( 2.064 3.158 -4.370) 5.774 3.383 ( -0.446 -0.492 0.748) 1.000 3.383 ( 0.446 -0.492 0.748) 1.000 3.501 ( -2.599 3.856 -1.210) 4.806 3.501 ( 2.599 3.856 -1.210) 4.806 3.670 ( -2.732 0.626 2.697) 3.890 3.670 ( 2.732 0.626 2.697) 3.890 3.793 ( -1.874 0.041 -1.534) 2.422 3.793 ( 1.874 0.041 -1.534) 2.422 3.869 ( -3.136 2.769 3.700) 5.585 3.869 ( 3.136 2.769 3.700) 5.585 3.987 ( -1.102 8.313 -0.593) 8.406 3.987 ( 1.102 8.313 -0.593) 8.406 4.139 ( -2.391 -2.546 0.865) 3.598 4.139 ( 2.391 -2.546 0.865) 3.598 4.193 ( -4.763 -2.585 -1.232) 5.558 4.193 ( 4.763 -2.585 -1.232) 5.558 4.502 ( -2.290 6.555 0.030) 6.944 4.502 ( 2.290 6.555 0.030) 6.944 4.583 ( -0.352 6.637 -0.658) 6.679 4.583 ( 0.352 6.637 -0.658) 6.679 4.629 ( -0.947 3.571 0.205) 3.700 4.629 ( 0.947 3.571 0.205) 3.700 4.657 ( -0.573 6.027 -0.319) 6.063 4.657 ( 0.573 6.027 -0.319) 6.063 4.877 ( -1.864 1.242 1.342) 2.611 4.877 ( 1.864 1.242 1.342) 2.611 4.939 ( -0.679 3.697 -1.012) 3.893 4.939 ( 0.679 3.697 -1.012) 3.893 4.959 ( -2.678 2.400 -1.257) 3.810 4.959 ( 2.678 2.400 -1.257) 3.810 5.035 ( -3.150 0.904 1.211) 3.493 5.035 ( 3.150 0.904 1.211) 3.493 5.128 ( -1.089 -0.269 0.879) 1.425 5.128 ( 1.089 -0.269 0.879) 1.425 5.287 ( -1.469 -0.208 -2.277) 2.717 5.287 ( 1.469 -0.208 -2.277) 2.717 5.380 ( -0.753 2.464 -0.096) 2.579 5.380 ( 0.753 2.464 -0.096) 2.579 5.433 ( -0.793 -1.649 1.198) 2.187 5.433 ( 0.793 -1.649 1.198) 2.187 5.567 ( -3.630 -3.424 1.483) 5.206 5.567 ( 3.630 -3.424 1.483) 5.206 5.737 ( -4.375 0.733 -1.478) 4.676 5.737 ( 4.375 0.733 -1.478) 4.676 13.069 ( -1.375 3.552 1.361) 4.045 13.069 ( 1.375 3.552 1.361) 4.045 13.175 ( -1.564 -5.508 -0.905) 5.797 13.175 ( 1.564 -5.508 -0.905) 5.797 14.153 ( -0.642 -1.718 2.480) 3.085 14.153 ( 0.642 -1.718 2.480) 3.085 14.532 ( -6.963 7.432 -3.079) 10.639 14.532 ( 6.963 7.432 -3.079) 10.639 16.025 ( -0.922 -10.334 1.879) 10.544 16.025 ( 0.922 -10.334 1.879) 10.544 16.224 ( -1.662 -16.057 -1.498) 16.212 16.224 ( 1.662 -16.057 -1.498) 16.212 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.000 10.506 0.554) 10.520 1.769 ( 0.000 8.784 -1.601) 8.928 1.814 ( 0.000 3.010 2.623) 3.993 1.868 ( 0.000 3.658 -0.330) 3.673 1.940 ( 0.000 6.801 0.417) 6.813 1.986 ( 0.000 0.702 -0.660) 0.963 2.019 ( 0.000 6.813 0.185) 6.815 2.092 ( 0.000 9.104 -1.043) 9.164 2.121 ( 0.000 6.133 -0.368) 6.144 2.138 ( 0.000 2.738 1.088) 2.946 2.217 ( 0.000 3.615 0.307) 3.628 2.234 ( 0.000 2.263 -1.607) 2.775 2.281 ( 0.000 1.988 0.867) 2.168 2.338 ( 0.000 4.109 -3.559) 5.436 2.496 ( 0.000 2.557 1.532) 2.981 2.545 ( 0.000 -0.702 -0.993) 1.216 2.668 ( 0.000 0.784 3.164) 3.260 2.770 ( 0.000 -1.361 2.737) 3.057 2.776 ( 0.000 -0.755 0.942) 1.207 2.827 ( 0.000 -1.622 -1.771) 2.401 2.900 ( 0.000 -5.196 -0.494) 5.219 2.938 ( 0.000 -2.744 1.391) 3.077 2.950 ( 0.000 -6.970 -3.241) 7.686 3.020 ( 0.000 -4.368 -1.259) 4.546 3.223 ( 0.000 1.304 -0.805) 1.532 3.228 ( 0.000 4.239 -0.323) 4.251 3.262 ( 0.000 4.440 2.338) 5.018 3.317 ( 0.000 -2.242 -2.385) 3.273 3.418 ( 0.000 1.214 -3.030) 3.265 3.452 ( 0.000 4.092 0.086) 4.093 3.520 ( 0.000 2.736 2.641) 3.803 3.573 ( 0.000 2.541 0.536) 2.597 3.652 ( 0.000 1.339 0.566) 1.454 3.686 ( 0.000 -1.510 -4.057) 4.329 3.791 ( 0.000 0.888 3.153) 3.276 3.808 ( 0.000 5.562 2.025) 5.919 3.833 ( 0.000 -0.528 1.394) 1.490 3.912 ( 0.000 1.463 -2.752) 3.117 3.944 ( 0.000 1.944 2.374) 3.068 4.088 ( 0.000 2.599 -2.918) 3.908 4.213 ( 0.000 2.828 0.984) 2.994 4.250 ( 0.000 4.372 -0.776) 4.440 4.276 ( 0.000 1.225 3.334) 3.552 4.331 ( 0.000 -0.263 0.449) 0.520 4.498 ( 0.000 4.063 2.021) 4.538 4.587 ( 0.000 0.383 -1.047) 1.115 4.643 ( 0.000 3.482 0.352) 3.500 4.707 ( 0.000 2.150 -2.687) 3.441 4.719 ( 0.000 5.090 1.057) 5.199 4.740 ( 0.000 4.273 -0.227) 4.279 4.744 ( 0.000 4.556 -0.309) 4.567 4.796 ( 0.000 1.273 -1.521) 1.983 4.797 ( 0.000 0.942 -0.226) 0.969 4.833 ( 0.000 -0.996 -1.403) 1.721 4.887 ( 0.000 0.995 4.444) 4.554 4.968 ( 0.000 2.133 2.252) 3.102 5.023 ( 0.000 0.621 -1.272) 1.415 5.030 ( 0.000 4.473 0.418) 4.492 5.043 ( 0.000 3.722 -1.153) 3.897 5.082 ( 0.000 2.719 -1.819) 3.271 5.190 ( 0.000 1.335 1.562) 2.055 5.261 ( 0.000 1.615 -1.298) 2.072 5.280 ( 0.000 -2.658 -0.453) 2.696 5.309 ( 0.000 4.074 -1.663) 4.401 5.364 ( 0.000 0.438 0.660) 0.792 5.364 ( 0.000 1.514 0.551) 1.611 5.410 ( 0.000 1.807 2.113) 2.780 5.419 ( 0.000 -0.846 1.394) 1.631 5.522 ( 0.000 -1.451 -3.249) 3.559 5.533 ( 0.000 1.826 -2.129) 2.805 5.695 ( 0.000 -2.091 3.862) 4.391 5.822 ( 0.000 -3.877 -2.239) 4.477 13.046 ( 0.000 -1.979 0.304) 2.002 13.062 ( 0.000 -4.205 -0.358) 4.221 13.089 ( 0.000 -1.881 0.114) 1.885 13.095 ( 0.000 -1.429 -0.133) 1.435 14.126 ( 0.000 3.684 1.207) 3.877 14.213 ( 0.000 5.612 -3.630) 6.684 14.492 ( 0.000 4.972 9.598) 10.810 14.860 ( 0.000 2.158 -6.667) 7.007 15.846 ( 0.000 -6.687 0.575) 6.712 15.847 ( 0.000 -8.382 0.837) 8.423 15.918 ( 0.000 -12.033 -0.192) 12.035 15.955 ( 0.000 -13.646 -1.372) 13.715 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 0.559 10.234 0.683) 10.272 1.770 ( 0.265 7.488 -1.483) 7.638 1.817 ( -1.567 5.161 0.949) 5.476 1.825 ( -2.739 3.486 0.547) 4.467 1.918 ( -3.458 3.243 -0.469) 4.764 1.928 ( -3.150 4.927 0.380) 5.860 1.968 ( -0.042 5.594 -2.067) 5.963 2.062 ( -3.308 7.348 -3.170) 8.659 2.113 ( -0.967 2.906 2.103) 3.715 2.120 ( -1.015 4.369 2.268) 5.027 2.159 ( 0.386 7.505 1.298) 7.626 2.215 ( -2.497 5.195 -0.429) 5.780 2.406 ( 7.896 4.285 1.547) 9.116 2.482 ( 6.051 5.168 -0.815) 7.999 2.541 ( 4.566 -0.719 -2.409) 5.212 2.565 ( 1.978 -1.539 -1.402) 2.872 2.700 ( 3.187 0.748 3.788) 5.006 2.770 ( 0.191 -1.920 1.402) 2.385 2.778 ( -0.114 -1.073 0.666) 1.267 2.838 ( -0.061 -1.723 -1.357) 2.194 2.878 ( 0.819 -5.138 0.359) 5.215 2.933 ( -0.802 -3.162 -0.669) 3.330 2.955 ( -0.210 -4.962 -0.243) 4.972 3.033 ( 0.088 -2.904 -2.605) 3.902 3.189 ( -2.028 2.954 -1.267) 3.801 3.224 ( -2.389 1.743 0.960) 3.109 3.237 ( -0.502 0.971 -2.994) 3.188 3.303 ( -1.946 0.375 -2.346) 3.071 3.407 ( -0.604 1.940 -0.695) 2.147 3.433 ( -1.251 3.547 2.639) 4.595 3.529 ( 0.898 2.570 1.205) 2.977 3.590 ( 0.436 1.406 1.155) 1.871 3.633 ( 0.461 1.118 0.045) 1.210 3.716 ( 2.889 -1.047 -2.632) 4.046 3.780 ( -2.281 2.443 2.724) 4.312 3.838 ( 0.609 1.514 0.233) 1.648 3.853 ( 2.983 3.674 2.709) 5.453 3.915 ( 1.726 0.829 0.324) 1.942 3.988 ( 3.737 0.887 0.142) 3.844 4.095 ( 0.075 3.328 -2.655) 4.258 4.154 ( -3.827 -0.020 1.609) 4.151 4.180 ( -6.834 -0.130 2.230) 7.190 4.212 ( -3.898 2.614 -0.639) 4.736 4.259 ( -5.539 -1.169 -0.037) 5.661 4.556 ( 3.496 5.308 1.298) 6.487 4.618 ( 1.250 3.641 -1.177) 4.026 4.655 ( 1.875 2.808 1.218) 3.590 4.708 ( -0.347 5.059 -0.068) 5.072 4.724 ( -0.609 3.924 -1.390) 4.207 4.729 ( -0.301 4.062 -0.264) 4.082 4.742 ( 0.492 4.421 -0.593) 4.488 4.778 ( -1.185 2.553 -1.278) 3.091 4.828 ( 2.500 -0.148 0.546) 2.563 4.874 ( 3.641 -1.104 -1.313) 4.025 4.908 ( 0.699 0.570 3.141) 3.268 4.979 ( 1.698 1.761 2.353) 3.394 5.014 ( -1.209 2.241 -1.738) 3.083 5.040 ( 0.788 4.556 0.270) 4.632 5.073 ( -0.331 4.500 -1.066) 4.636 5.083 ( 3.435 1.464 -0.793) 3.817 5.141 ( -3.892 0.699 1.396) 4.193 5.240 ( -2.403 3.665 -1.479) 4.626 5.288 ( 0.173 -1.050 -1.158) 1.572 5.299 ( -0.615 2.403 -1.358) 2.828 5.376 ( 1.487 0.787 0.480) 1.750 5.394 ( 1.960 -0.583 0.428) 2.089 5.412 ( 0.208 0.109 2.015) 2.029 5.422 ( 0.033 0.359 1.031) 1.092 5.501 ( -0.538 0.989 -1.307) 1.725 5.553 ( 0.303 -1.251 -1.283) 1.818 5.688 ( -0.029 -1.618 2.250) 2.771 5.791 ( -2.861 -3.430 -2.087) 4.930 13.053 ( 0.561 -2.596 0.252) 2.668 13.064 ( 0.098 -4.324 -0.189) 4.329 13.092 ( 0.250 -1.850 0.044) 1.868 13.097 ( 0.094 -1.519 -0.132) 1.527 14.146 ( 2.125 4.605 1.821) 5.388 14.233 ( 0.600 7.201 -1.718) 7.427 14.513 ( 3.087 3.141 5.895) 7.358 14.792 ( -6.321 2.114 -5.531) 8.661 15.845 ( -0.005 -7.115 0.672) 7.146 15.847 ( -0.038 -8.059 0.842) 8.103 15.922 ( 0.448 -12.140 -0.433) 12.156 15.949 ( -0.563 -13.316 -1.252) 13.387 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -2.286 7.940 0.726) 8.294 1.741 ( 2.286 7.940 0.726) 8.294 1.795 ( -1.773 5.884 -1.670) 6.368 1.795 ( 1.773 5.884 -1.670) 6.368 1.891 ( -0.801 4.403 0.091) 4.476 1.891 ( 0.801 4.403 0.091) 4.476 1.998 ( -2.636 4.355 -0.867) 5.164 1.998 ( 2.636 4.356 -0.867) 5.164 2.106 ( -0.535 4.267 1.753) 4.644 2.106 ( 0.535 4.267 1.753) 4.644 2.177 ( -1.275 8.102 0.409) 8.212 2.177 ( 1.275 8.102 0.409) 8.212 2.509 ( -1.874 5.173 1.693) 5.756 2.509 ( 1.874 5.173 1.693) 5.756 2.603 ( -0.480 -1.217 -2.284) 2.632 2.603 ( 0.480 -1.217 -2.284) 2.632 2.758 ( -1.445 -1.411 1.120) 2.310 2.758 ( 1.445 -1.411 1.120) 2.310 2.808 ( -3.026 -0.918 1.381) 3.451 2.808 ( 3.026 -0.918 1.381) 3.451 2.923 ( -0.480 -3.829 -0.323) 3.873 2.923 ( 0.480 -3.829 -0.323) 3.873 2.976 ( -4.938 -3.411 -2.715) 6.587 2.976 ( 4.938 -3.411 -2.715) 6.587 3.174 ( -1.343 1.697 -0.648) 2.259 3.174 ( 1.343 1.697 -0.648) 2.259 3.255 ( -2.064 0.368 -4.361) 4.839 3.255 ( 2.064 0.368 -4.361) 4.839 3.410 ( -0.927 3.174 2.792) 4.328 3.410 ( 0.927 3.174 2.792) 4.328 3.560 ( -2.063 1.541 1.110) 2.804 3.560 ( 2.063 1.541 1.110) 2.804 3.705 ( -4.715 1.788 1.886) 5.384 3.705 ( 4.715 1.788 1.886) 5.384 3.792 ( -3.773 0.089 -1.828) 4.193 3.792 ( 3.773 0.089 -1.828) 4.193 3.937 ( -2.873 4.304 3.292) 6.133 3.937 ( 2.873 4.304 3.292) 6.133 4.055 ( -3.630 -0.298 0.819) 3.733 4.055 ( 3.630 -0.298 0.819) 3.733 4.108 ( -4.386 -1.399 -0.947) 4.700 4.108 ( 4.386 -1.399 -0.947) 4.700 4.167 ( -2.788 0.212 -0.649) 2.871 4.167 ( 2.788 0.212 -0.649) 2.871 4.608 ( -1.724 4.945 0.492) 5.260 4.608 ( 1.724 4.945 0.492) 5.260 4.700 ( -1.565 4.578 -1.052) 4.951 4.700 ( 1.565 4.578 -1.052) 4.951 4.715 ( -0.961 4.511 0.194) 4.617 4.715 ( 0.961 4.511 0.194) 4.617 4.757 ( -0.815 3.835 -0.732) 3.988 4.757 ( 0.815 3.835 -0.732) 3.988 4.883 ( -2.458 0.100 1.802) 3.049 4.883 ( 2.458 0.100 1.802) 3.049 4.958 ( -3.753 -0.270 -1.713) 4.134 4.958 ( 3.753 -0.270 -1.713) 4.134 5.048 ( -3.328 2.267 2.246) 4.610 5.048 ( 3.328 2.267 2.246) 4.610 5.064 ( -1.915 3.857 -0.425) 4.327 5.064 ( 1.915 3.857 -0.425) 4.327 5.169 ( -4.273 3.691 -1.156) 5.764 5.169 ( 4.273 3.691 -1.156) 5.764 5.290 ( -0.251 0.560 -1.736) 1.841 5.290 ( 0.251 0.560 -1.736) 1.841 5.406 ( -0.995 -0.514 0.717) 1.330 5.406 ( 0.995 -0.514 0.717) 1.330 5.418 ( -0.278 0.605 0.394) 0.774 5.418 ( 0.278 0.605 0.394) 0.774 5.525 ( -2.433 -0.807 1.174) 2.820 5.525 ( 2.433 -0.807 1.174) 2.820 5.723 ( -3.251 -2.227 -1.179) 4.114 5.723 ( 3.251 -2.227 -1.179) 4.114 13.062 ( -0.294 -3.845 0.083) 3.857 13.062 ( 0.294 -3.845 0.083) 3.857 13.097 ( -0.138 -1.697 -0.074) 1.704 13.097 ( 0.138 -1.697 -0.074) 1.704 14.204 ( -2.970 6.862 1.881) 7.710 14.204 ( 2.970 6.862 1.881) 7.710 14.635 ( -8.133 1.986 -1.666) 8.537 14.635 ( 8.133 1.986 -1.666) 8.537 15.846 ( -0.060 -7.636 0.806) 7.678 15.846 ( 0.060 -7.636 0.806) 7.678 15.935 ( -0.735 -12.621 -0.902) 12.675 15.935 ( 0.735 -12.621 -0.902) 12.675 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 0.000 2.914 1.135) 3.127 1.880 ( 0.000 3.799 0.123) 3.801 1.881 ( 0.000 0.469 -0.406) 0.621 1.897 ( 0.000 1.221 -0.614) 1.367 2.021 ( 0.000 2.473 0.673) 2.563 2.040 ( 0.000 2.341 0.923) 2.516 2.083 ( 0.000 0.580 3.167) 3.219 2.107 ( 0.000 -1.355 3.868) 4.099 2.198 ( 0.000 3.808 -0.831) 3.898 2.252 ( 0.000 1.844 -1.724) 2.524 2.257 ( 0.000 -0.058 -0.583) 0.586 2.268 ( 0.000 1.156 0.374) 1.215 2.357 ( 0.000 4.203 -3.145) 5.249 2.389 ( 0.000 0.721 -3.481) 3.554 2.561 ( 0.000 2.478 -2.142) 3.275 2.567 ( 0.000 3.220 -4.054) 5.177 2.696 ( 0.000 2.613 1.513) 3.019 2.749 ( 0.000 -1.641 0.400) 1.689 2.754 ( 0.000 -0.580 2.578) 2.643 2.785 ( 0.000 -5.767 -1.205) 5.892 2.802 ( 0.000 -0.452 -0.017) 0.452 2.820 ( 0.000 -4.662 -0.426) 4.681 2.891 ( 0.000 -0.884 1.888) 2.085 2.929 ( 0.000 -4.021 0.311) 4.033 3.246 ( 0.000 1.085 -0.899) 1.409 3.266 ( 0.000 -0.735 -1.579) 1.742 3.307 ( 0.000 1.170 -2.761) 2.999 3.311 ( 0.000 0.874 -1.066) 1.379 3.468 ( 0.000 3.219 0.803) 3.318 3.506 ( 0.000 0.453 5.660) 5.678 3.548 ( 0.000 1.674 -1.106) 2.007 3.608 ( 0.000 -3.251 2.463) 4.079 3.627 ( 0.000 1.939 -0.373) 1.974 3.662 ( 0.000 -1.424 -1.846) 2.331 3.794 ( 0.000 0.117 1.066) 1.073 3.810 ( 0.000 -1.328 0.872) 1.589 3.944 ( 0.000 5.375 -0.180) 5.378 3.949 ( 0.000 1.867 -0.269) 1.886 3.979 ( 0.000 1.936 1.703) 2.579 4.066 ( 0.000 -3.945 -1.574) 4.247 4.273 ( 0.000 2.740 0.658) 2.818 4.300 ( 0.000 0.392 -0.316) 0.503 4.308 ( 0.000 1.529 1.626) 2.232 4.326 ( 0.000 -0.312 0.712) 0.778 4.580 ( 0.000 3.300 0.614) 3.357 4.602 ( 0.000 0.699 -0.199) 0.727 4.704 ( 0.000 3.022 0.339) 3.041 4.738 ( 0.000 0.722 -1.529) 1.691 4.780 ( 0.000 -0.515 0.181) 0.546 4.781 ( 0.000 0.802 -0.181) 0.822 4.798 ( 0.000 -0.186 -0.098) 0.210 4.800 ( 0.000 -0.377 0.085) 0.386 4.807 ( 0.000 1.696 -0.638) 1.812 4.817 ( 0.000 0.211 -0.687) 0.719 4.919 ( 0.000 1.829 3.433) 3.890 4.956 ( 0.000 -1.802 2.341) 2.954 5.076 ( 0.000 2.350 -0.218) 2.361 5.083 ( 0.000 1.234 -0.425) 1.306 5.115 ( 0.000 2.567 0.848) 2.704 5.123 ( 0.000 1.397 -0.580) 1.512 5.202 ( 0.000 0.061 0.067) 0.090 5.219 ( 0.000 -1.906 -2.198) 2.909 5.301 ( 0.000 0.818 -1.835) 2.009 5.318 ( 0.000 -1.094 -3.466) 3.634 5.379 ( 0.000 0.540 0.741) 0.917 5.386 ( 0.000 0.043 0.738) 0.739 5.421 ( 0.000 1.289 1.085) 1.685 5.447 ( 0.000 -0.676 0.179) 0.699 5.568 ( 0.000 7.151 -0.335) 7.159 5.580 ( 0.000 3.030 -0.758) 3.124 5.644 ( 0.000 -3.081 1.766) 3.551 5.716 ( 0.000 -6.794 -1.390) 6.935 13.018 ( 0.000 -0.080 -0.027) 0.084 13.020 ( 0.000 -0.184 -0.060) 0.194 13.043 ( 0.000 -2.222 0.198) 2.231 13.050 ( 0.000 -2.613 -0.094) 2.615 14.239 ( 0.000 6.308 1.009) 6.388 14.308 ( 0.000 1.047 -2.235) 2.467 14.613 ( 0.000 8.759 5.049) 10.110 14.801 ( 0.000 -7.828 -3.030) 8.394 15.731 ( 0.000 -2.808 0.371) 2.832 15.747 ( 0.000 -2.944 -0.243) 2.954 15.753 ( 0.000 -4.131 -0.282) 4.140 15.758 ( 0.000 -5.781 -0.494) 5.802 ======================= Grid point 96 (41/63) ======================= q-point: ( 0.25 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 0.891 2.433 1.033) 2.789 1.865 ( -1.123 1.009 0.475) 1.583 1.876 ( -0.455 4.247 0.004) 4.271 1.898 ( -0.168 2.040 -0.234) 2.060 1.979 ( -2.665 3.112 1.480) 4.356 2.011 ( -3.391 3.113 2.713) 5.344 2.022 ( -2.133 -0.212 1.096) 2.408 2.061 ( -3.700 -2.366 3.526) 5.632 2.194 ( 0.347 4.627 -2.077) 5.083 2.238 ( -1.300 3.319 -3.080) 4.711 2.254 ( 0.363 1.667 -2.043) 2.662 2.263 ( 0.202 -0.462 -2.764) 2.809 2.483 ( 8.808 3.317 0.064) 9.412 2.521 ( 8.260 -0.517 -2.249) 8.576 2.578 ( 1.569 3.127 -1.951) 4.005 2.597 ( 2.574 3.567 -3.271) 5.482 2.712 ( 1.191 1.235 2.261) 2.839 2.737 ( -0.919 -1.103 1.730) 2.248 2.750 ( -0.536 -2.199 -0.159) 2.269 2.779 ( -0.243 -3.855 -0.294) 3.874 2.808 ( 1.274 -1.431 0.986) 2.154 2.828 ( 0.752 -4.037 -0.149) 4.109 2.904 ( 0.475 -0.472 1.730) 1.855 2.951 ( 0.635 -4.341 -0.596) 4.428 3.221 ( -1.917 0.774 -1.393) 2.493 3.233 ( -2.253 -0.560 -1.960) 3.038 3.270 ( -2.708 2.193 -1.828) 3.935 3.300 ( -2.288 -0.816 -3.186) 4.006 3.471 ( 0.390 3.629 1.994) 4.159 3.500 ( -0.408 2.416 5.295) 5.834 3.544 ( -0.177 -0.203 0.430) 0.507 3.588 ( -1.878 -2.828 2.720) 4.350 3.643 ( 2.789 1.929 -0.134) 3.394 3.685 ( 2.924 -2.042 -1.438) 3.845 3.807 ( -0.367 1.120 1.166) 1.658 3.832 ( 0.422 -1.144 0.228) 1.241 3.950 ( 1.115 2.230 0.323) 2.514 3.960 ( 2.220 3.148 -0.375) 3.871 4.003 ( 2.381 1.958 1.502) 3.429 4.079 ( 1.156 -3.580 -1.201) 3.949 4.183 ( -7.003 2.220 0.862) 7.397 4.204 ( -7.455 1.734 0.687) 7.685 4.217 ( -6.718 -0.896 0.117) 6.778 4.245 ( -5.650 -1.172 -0.663) 5.808 4.659 ( 4.205 4.489 0.835) 6.207 4.687 ( 5.142 2.239 -0.101) 5.609 4.714 ( 0.841 3.104 0.553) 3.263 4.755 ( 0.834 0.303 -1.161) 1.462 4.780 ( 0.231 1.220 -0.173) 1.253 4.788 ( -0.136 0.923 -0.415) 1.021 4.798 ( 0.269 1.032 0.235) 1.092 4.802 ( 0.335 0.325 0.091) 0.476 4.824 ( 2.090 0.289 -0.502) 2.169 4.838 ( 2.746 -1.691 -0.573) 3.276 4.936 ( 0.244 1.844 2.820) 3.378 4.973 ( 0.683 -1.644 1.708) 2.467 5.060 ( -0.755 1.779 -0.166) 1.939 5.081 ( 0.481 -0.389 -0.489) 0.789 5.115 ( 0.347 2.175 0.980) 2.411 5.132 ( -1.199 0.365 1.428) 1.900 5.192 ( 1.549 4.171 -2.105) 4.922 5.252 ( 1.828 -1.591 -2.662) 3.600 5.302 ( -0.270 0.981 -1.387) 1.720 5.314 ( -0.568 -0.671 -2.753) 2.890 5.381 ( 0.485 0.166 0.826) 0.972 5.387 ( 0.158 -0.249 0.871) 0.920 5.412 ( -0.846 0.833 1.127) 1.637 5.436 ( -1.045 -0.978 0.803) 1.641 5.563 ( -0.399 6.007 -0.344) 6.030 5.573 ( -0.609 3.124 -0.563) 3.232 5.639 ( -0.096 -3.183 0.863) 3.299 5.694 ( -1.899 -6.203 -1.297) 6.616 13.018 ( 0.032 -0.129 0.020) 0.134 13.020 ( 0.008 -0.182 0.017) 0.183 13.045 ( 0.176 -2.392 0.084) 2.400 13.050 ( -0.011 -2.655 -0.095) 2.657 14.285 ( 4.432 7.956 1.376) 9.210 14.373 ( 5.436 2.346 -2.892) 6.590 14.569 ( -3.666 5.722 4.886) 8.370 14.736 ( -6.063 -7.506 -2.630) 10.001 15.733 ( 0.163 -2.802 0.314) 2.825 15.744 ( -0.270 -2.905 -0.080) 2.918 15.754 ( 0.102 -4.386 -0.360) 4.402 15.757 ( -0.056 -5.563 -0.476) 5.583 ======================= Grid point 97 (42/63) ======================= q-point: (-0.50 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -0.749 3.788 0.892) 3.963 1.859 ( 0.749 3.788 0.892) 3.963 1.879 ( -1.480 2.084 0.450) 2.595 1.879 ( 1.480 2.084 0.450) 2.595 1.963 ( -1.064 2.841 1.477) 3.374 1.963 ( 1.064 2.841 1.477) 3.374 2.007 ( -1.006 -1.644 2.619) 3.252 2.007 ( 1.006 -1.644 2.619) 3.252 2.212 ( -1.238 4.760 -3.112) 5.821 2.212 ( 1.238 4.760 -3.112) 5.821 2.262 ( -0.321 0.264 -3.217) 3.243 2.262 ( 0.321 0.264 -3.217) 3.243 2.594 ( -0.871 3.602 -2.302) 4.363 2.594 ( 0.871 3.602 -2.302) 4.363 2.622 ( -2.851 1.991 -0.002) 3.477 2.622 ( 2.851 1.991 -0.002) 3.477 2.727 ( -0.552 -0.858 1.193) 1.570 2.727 ( 0.552 -0.858 1.193) 1.570 2.766 ( -1.767 -3.533 0.667) 4.007 2.766 ( 1.767 -3.533 0.667) 4.007 2.859 ( -2.148 -0.908 0.359) 2.359 2.859 ( 2.148 -0.908 0.359) 2.359 2.897 ( -4.139 -3.714 -0.001) 5.561 2.897 ( 4.139 -3.714 -0.001) 5.561 3.211 ( -1.739 1.762 -1.821) 3.073 3.211 ( 1.739 1.762 -1.821) 3.073 3.241 ( -2.467 -1.335 -2.979) 4.091 3.241 ( 2.467 -1.335 -2.979) 4.091 3.485 ( -0.968 4.043 3.699) 5.565 3.485 ( 0.968 4.043 3.699) 5.565 3.553 ( -1.265 -2.336 2.342) 3.541 3.553 ( 1.265 -2.336 2.342) 3.541 3.737 ( -5.423 2.065 0.632) 5.837 3.737 ( 5.423 2.065 0.632) 5.837 3.777 ( -4.947 -1.620 -0.784) 5.265 3.777 ( 4.947 -1.620 -0.784) 5.265 4.020 ( -3.122 2.740 1.041) 4.282 4.020 ( 3.122 2.740 1.041) 4.282 4.057 ( -1.697 -0.992 0.911) 2.167 4.057 ( 1.697 -0.992 0.911) 2.167 4.085 ( -2.731 2.019 0.304) 3.410 4.085 ( 2.731 2.019 0.304) 3.410 4.149 ( -2.971 -2.558 -1.729) 4.285 4.149 ( 2.971 -2.558 -1.729) 4.285 4.705 ( -0.918 4.498 0.275) 4.598 4.705 ( 0.918 4.498 0.275) 4.598 4.755 ( -0.906 0.309 -0.414) 1.043 4.755 ( 0.906 0.309 -0.414) 1.043 4.785 ( -0.233 2.416 -0.387) 2.458 4.785 ( 0.233 2.416 -0.387) 2.458 4.803 ( -0.209 0.824 0.085) 0.854 4.803 ( 0.209 0.824 0.085) 0.854 4.892 ( -3.798 1.098 1.409) 4.197 4.892 ( 3.798 1.098 1.409) 4.197 4.929 ( -4.638 -2.268 -0.067) 5.163 4.929 ( 4.638 -2.268 -0.067) 5.163 5.084 ( -2.643 1.798 0.909) 3.324 5.084 ( 2.643 1.798 0.909) 3.324 5.109 ( -1.244 -0.086 0.039) 1.248 5.109 ( 1.244 -0.086 0.039) 1.248 5.251 ( -3.024 4.070 -2.269) 5.555 5.251 ( 3.024 4.070 -2.269) 5.555 5.298 ( -1.024 -0.389 -1.295) 1.697 5.298 ( 1.024 -0.389 -1.295) 1.697 5.393 ( -0.459 -0.271 0.914) 1.058 5.393 ( 0.459 -0.271 0.914) 1.058 5.407 ( -1.496 -1.540 1.049) 2.389 5.407 ( 1.496 -1.540 1.049) 2.389 5.561 ( -0.382 4.227 -0.245) 4.251 5.561 ( 0.382 4.227 -0.245) 4.251 5.654 ( -1.640 -4.514 -0.715) 4.855 5.654 ( 1.640 -4.514 -0.715) 4.855 13.020 ( -0.054 -0.179 0.073) 0.201 13.020 ( 0.054 -0.179 0.073) 0.201 13.048 ( -0.126 -2.627 -0.056) 2.631 13.048 ( 0.126 -2.627 -0.056) 2.631 14.395 ( -5.055 11.236 0.806) 12.347 14.395 ( 5.055 11.236 0.806) 12.347 14.587 ( -7.170 -6.863 -0.464) 9.936 14.587 ( 7.170 -6.863 -0.464) 9.936 15.738 ( -0.280 -2.821 0.150) 2.839 15.738 ( 0.280 -2.821 0.150) 2.839 15.756 ( -0.089 -5.003 -0.429) 5.022 15.756 ( 0.089 -5.003 -0.429) 5.022 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.000 0.000 -15.372) 15.372 0.746 ( 0.000 0.000 15.372) 15.372 0.823 ( 0.000 0.000 -17.379) 17.379 0.823 ( 0.000 0.000 17.379) 17.379 1.244 ( 0.000 0.000 -7.024) 7.024 1.244 ( 0.000 0.000 7.024) 7.024 1.317 ( 0.000 0.000 -23.966) 23.966 1.317 ( 0.000 0.000 23.966) 23.966 1.573 ( 0.000 0.000 -10.540) 10.540 1.573 ( 0.000 0.000 10.540) 10.540 1.683 ( 0.000 0.000 -1.944) 1.944 1.683 ( 0.000 0.000 1.944) 1.944 1.700 ( 0.000 0.000 -3.611) 3.611 1.700 ( 0.000 0.000 3.611) 3.611 2.115 ( 0.000 0.000 -4.209) 4.209 2.115 ( 0.000 0.000 4.209) 4.209 2.358 ( 0.000 0.000 -3.220) 3.220 2.358 ( 0.000 0.000 3.220) 3.220 2.446 ( 0.000 0.000 -0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 -0.048) 0.048 2.835 ( 0.000 0.000 0.048) 0.048 2.922 ( 0.000 0.000 -3.353) 3.353 2.922 ( 0.000 0.000 3.353) 3.353 2.974 ( 0.000 0.000 -0.096) 0.096 2.974 ( 0.000 0.000 0.096) 0.096 3.015 ( 0.000 0.000 -1.532) 1.532 3.015 ( 0.000 0.000 1.532) 1.532 3.181 ( 0.000 0.000 -1.462) 1.462 3.181 ( 0.000 0.000 1.462) 1.462 3.385 ( 0.000 0.000 -4.929) 4.929 3.385 ( 0.000 0.000 4.929) 4.929 3.510 ( 0.000 0.000 -2.346) 2.346 3.510 ( 0.000 0.000 2.346) 2.346 3.741 ( 0.000 0.000 -0.796) 0.796 3.741 ( 0.000 0.000 0.796) 0.796 3.748 ( 0.000 0.000 -0.165) 0.165 3.748 ( 0.000 0.000 0.165) 0.165 3.850 ( 0.000 0.000 -0.390) 0.390 3.850 ( 0.000 0.000 0.390) 0.390 3.936 ( 0.000 0.000 -3.238) 3.238 3.936 ( 0.000 0.000 3.238) 3.238 3.999 ( 0.000 0.000 -1.726) 1.726 3.999 ( 0.000 0.000 1.726) 1.726 4.108 ( 0.000 0.000 -0.379) 0.379 4.108 ( 0.000 0.000 0.379) 0.379 4.176 ( 0.000 0.000 -6.087) 6.087 4.176 ( 0.000 0.000 6.087) 6.087 4.272 ( 0.000 0.000 -0.517) 0.517 4.272 ( 0.000 0.000 0.517) 0.517 4.467 ( 0.000 0.000 -3.602) 3.602 4.467 ( 0.000 0.000 3.602) 3.602 4.597 ( 0.000 0.000 -0.534) 0.534 4.597 ( 0.000 0.000 0.534) 0.534 4.762 ( 0.000 0.000 -0.442) 0.442 4.762 ( 0.000 0.000 0.442) 0.442 4.787 ( 0.000 0.000 -5.051) 5.051 4.787 ( 0.000 0.000 5.051) 5.051 4.824 ( 0.000 0.000 -5.507) 5.507 4.824 ( 0.000 0.000 5.507) 5.507 5.175 ( 0.000 0.000 -3.937) 3.937 5.175 ( 0.000 0.000 3.937) 3.937 5.365 ( 0.000 0.000 -1.183) 1.183 5.365 ( 0.000 0.000 1.183) 1.183 5.376 ( 0.000 0.000 -4.171) 4.171 5.376 ( 0.000 0.000 4.171) 4.171 5.727 ( 0.000 0.000 -0.111) 0.111 5.727 ( 0.000 0.000 0.111) 0.111 5.871 ( 0.000 0.000 -4.576) 4.576 5.871 ( 0.000 0.000 4.576) 4.576 6.252 ( 0.000 0.000 -0.943) 0.943 6.252 ( 0.000 0.000 0.943) 0.943 12.218 ( 0.000 0.000 -0.743) 0.743 12.218 ( 0.000 0.000 0.743) 0.743 12.396 ( 0.000 0.000 -1.775) 1.775 12.396 ( 0.000 0.000 1.775) 1.775 14.120 ( 0.000 0.000 -1.880) 1.880 14.120 ( 0.000 0.000 1.880) 1.880 14.964 ( 0.000 0.000 -10.219) 10.219 14.964 ( 0.000 0.000 10.219) 10.219 16.782 ( 0.000 0.000 -9.459) 9.459 16.782 ( 0.000 0.000 9.459) 9.459 17.711 ( 0.000 0.000 -4.687) 4.687 17.711 ( 0.000 0.000 4.687) 4.687 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 3.232 0.000 -13.934) 14.304 0.861 ( 3.232 0.000 13.934) 14.304 0.889 ( 11.118 0.000 -13.191) 17.251 0.889 ( 11.118 0.000 13.191) 17.251 1.205 ( -3.334 0.000 -6.771) 7.547 1.205 ( -3.334 0.000 6.771) 7.547 1.329 ( -2.566 0.000 -9.506) 9.846 1.329 ( -2.566 0.000 9.506) 9.846 1.468 ( -0.653 0.000 -16.456) 16.469 1.468 ( -0.653 0.000 16.456) 16.469 1.746 ( 4.990 0.000 -4.508) 6.725 1.746 ( 4.990 0.000 4.508) 6.725 1.813 ( 5.842 0.000 -3.503) 6.812 1.813 ( 5.842 0.000 3.503) 6.812 2.145 ( 2.685 0.000 -3.932) 4.761 2.145 ( 2.685 0.000 3.932) 4.761 2.320 ( -11.786 0.000 -4.268) 12.535 2.320 ( -11.786 0.000 4.268) 12.535 2.331 ( -2.375 0.000 -3.264) 4.037 2.331 ( -2.375 0.000 3.264) 4.037 2.837 ( 0.199 0.000 -0.035) 0.203 2.837 ( 0.199 0.000 0.035) 0.203 2.931 ( 0.688 0.000 -8.434) 8.462 2.931 ( 0.688 0.000 8.434) 8.462 2.977 ( 0.216 0.000 -0.062) 0.224 2.977 ( 0.216 0.000 0.062) 0.224 2.983 ( 0.185 0.000 -5.257) 5.261 2.983 ( 0.185 0.000 5.257) 5.261 3.182 ( -3.503 0.000 -2.284) 4.181 3.182 ( -3.503 0.000 2.284) 4.181 3.312 ( -4.165 0.000 -2.296) 4.756 3.312 ( -4.165 0.000 2.296) 4.756 3.469 ( -2.540 0.000 -1.441) 2.921 3.469 ( -2.540 0.000 1.441) 2.921 3.738 ( -0.183 0.000 -0.443) 0.480 3.738 ( -0.183 0.000 0.443) 0.480 3.751 ( 0.224 0.000 -0.244) 0.332 3.751 ( 0.224 0.000 0.244) 0.332 3.827 ( -0.494 0.000 -3.768) 3.800 3.827 ( -0.494 0.000 3.768) 3.800 3.983 ( 0.121 0.000 -2.894) 2.897 3.983 ( 0.121 0.000 2.894) 2.897 3.996 ( 1.821 0.000 -2.192) 2.850 3.996 ( 1.821 0.000 2.192) 2.850 4.110 ( 0.167 0.000 -0.271) 0.318 4.110 ( 0.167 0.000 0.271) 0.318 4.238 ( 4.539 0.000 -3.895) 5.981 4.238 ( 4.539 0.000 3.895) 5.981 4.269 ( -0.261 0.000 -0.366) 0.449 4.269 ( -0.261 0.000 0.366) 0.449 4.500 ( 2.995 0.000 -2.201) 3.717 4.500 ( 2.995 0.000 2.201) 3.717 4.596 ( -0.065 0.000 -0.373) 0.378 4.596 ( -0.065 0.000 0.373) 0.378 4.732 ( -3.125 0.000 -3.230) 4.494 4.732 ( -3.125 0.000 3.230) 4.494 4.763 ( 0.074 0.000 -0.309) 0.317 4.763 ( 0.074 0.000 0.309) 0.317 4.824 ( -1.625 0.000 -4.671) 4.946 4.824 ( -1.625 0.000 4.671) 4.946 5.169 ( 0.223 0.000 -1.959) 1.971 5.169 ( 0.223 0.000 1.959) 1.971 5.403 ( 1.942 0.000 -1.515) 2.463 5.403 ( 1.942 0.000 1.515) 2.463 5.440 ( 5.390 0.000 -3.912) 6.661 5.440 ( 5.390 0.000 3.912) 6.661 5.706 ( -2.413 0.000 -1.825) 3.026 5.706 ( -2.413 0.000 1.825) 3.026 5.881 ( 1.164 0.000 -3.349) 3.546 5.881 ( 1.164 0.000 3.349) 3.546 6.226 ( -1.981 0.000 -2.166) 2.935 6.226 ( -1.981 0.000 2.166) 2.935 12.222 ( 0.275 0.000 -0.572) 0.634 12.222 ( 0.275 0.000 0.572) 0.634 12.393 ( -0.269 0.000 -1.296) 1.324 12.393 ( -0.269 0.000 1.296) 1.324 14.288 ( 13.364 0.000 -6.297) 14.773 14.288 ( 13.364 0.000 6.297) 14.773 14.895 ( -6.357 0.000 -9.557) 11.478 14.895 ( -6.357 0.000 9.557) 11.478 16.875 ( 8.955 0.000 -9.372) 12.963 16.875 ( 8.955 0.000 9.372) 12.963 17.495 ( -17.692 0.000 -2.996) 17.944 17.495 ( -17.692 0.000 2.996) 17.944 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.000 0.000 0.000) 0.000 0.909 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 -0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 -0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.569 ( -0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.777 ( -0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.188 ( -0.000 0.000 -0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 -0.000) 0.000 2.292 ( -0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 -0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.964 ( -0.000 0.000 -0.000) 0.000 2.964 ( -0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 -0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 -0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 -0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 -0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.543 ( -0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.595 ( 0.000 0.000 0.000) 0.000 4.595 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 -0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.788 ( 0.000 0.000 -0.000) 0.000 4.788 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 12.225 ( 0.000 0.000 0.000) 0.000 12.225 ( 0.000 0.000 0.000) 0.000 12.389 ( 0.000 0.000 0.000) 0.000 12.389 ( 0.000 0.000 0.000) 0.000 14.484 ( -0.000 0.000 0.000) 0.000 14.484 ( 0.000 0.000 0.000) 0.000 14.782 ( 0.000 0.000 -0.000) 0.000 14.782 ( 0.000 0.000 0.000) 0.000 17.109 ( -0.000 0.000 -0.000) 0.000 17.109 ( -0.000 0.000 0.000) 0.000 17.157 ( 0.000 0.000 -0.000) 0.000 17.157 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 5.301 -13.355) 14.368 0.790 ( 0.000 5.301 13.355) 14.368 0.947 ( 0.000 9.701 -15.335) 18.146 0.947 ( 0.000 9.701 15.335) 18.146 1.349 ( 0.000 12.380 -4.394) 13.136 1.349 ( 0.000 12.380 4.394) 13.136 1.518 ( 0.000 8.537 -10.674) 13.668 1.518 ( 0.000 8.537 10.674) 13.668 1.606 ( 0.000 11.054 -2.470) 11.326 1.606 ( 0.000 11.054 2.470) 11.326 1.698 ( 0.000 1.412 -4.782) 4.986 1.698 ( 0.000 1.412 4.782) 4.986 1.725 ( 0.000 4.015 -3.693) 5.455 1.725 ( 0.000 4.015 3.693) 5.455 2.231 ( 0.000 9.751 -1.649) 9.890 2.231 ( 0.000 9.751 1.649) 9.890 2.302 ( 0.000 -3.454 -2.756) 4.419 2.302 ( 0.000 -3.454 2.756) 4.419 2.504 ( 0.000 5.184 -0.470) 5.205 2.504 ( 0.000 5.184 0.470) 5.205 2.893 ( 0.000 -1.880 -5.120) 5.454 2.893 ( 0.000 -1.880 5.120) 5.454 2.920 ( 0.000 4.449 -0.988) 4.557 2.920 ( 0.000 4.449 0.988) 4.557 3.013 ( 0.000 3.751 -2.246) 4.372 3.013 ( 0.000 3.751 2.246) 4.372 3.058 ( 0.000 3.296 -1.052) 3.460 3.058 ( 0.000 3.296 1.052) 3.460 3.189 ( 0.000 4.563 -3.912) 6.011 3.189 ( 0.000 4.563 3.912) 6.011 3.377 ( 0.000 0.045 -4.492) 4.492 3.377 ( 0.000 0.045 4.492) 4.492 3.481 ( 0.000 -1.842 -2.437) 3.055 3.481 ( 0.000 -1.842 2.437) 3.055 3.681 ( 0.000 -2.734 -3.708) 4.607 3.681 ( 0.000 -2.734 3.708) 4.607 3.854 ( 0.000 6.264 -0.165) 6.267 3.854 ( 0.000 6.264 0.165) 6.267 3.928 ( 0.000 2.230 -0.070) 2.231 3.928 ( 0.000 2.230 0.070) 2.231 3.958 ( 0.000 4.692 -2.810) 5.469 3.958 ( 0.000 4.692 2.810) 5.469 4.018 ( 0.000 4.936 -0.017) 4.936 4.018 ( 0.000 4.936 0.017) 4.936 4.091 ( 0.000 -4.076 -3.201) 5.183 4.091 ( 0.000 -4.076 3.201) 5.183 4.262 ( 0.000 7.743 -2.954) 8.287 4.262 ( 0.000 7.743 2.954) 8.287 4.366 ( 0.000 8.731 -1.752) 8.905 4.366 ( 0.000 8.731 1.752) 8.905 4.434 ( 0.000 -2.091 -2.684) 3.403 4.434 ( 0.000 -2.091 2.684) 3.403 4.673 ( 0.000 3.195 -0.114) 3.197 4.673 ( 0.000 3.195 0.114) 3.197 4.771 ( 0.000 0.048 -1.354) 1.355 4.771 ( 0.000 0.048 1.354) 1.355 4.838 ( 0.000 2.089 -3.639) 4.196 4.838 ( 0.000 2.089 3.639) 4.196 4.874 ( 0.000 9.541 -1.727) 9.696 4.874 ( 0.000 9.541 1.727) 9.696 5.141 ( 0.000 -3.151 -3.657) 4.827 5.141 ( 0.000 -3.151 3.657) 4.827 5.347 ( 0.000 -2.360 -1.209) 2.652 5.347 ( 0.000 -2.360 1.209) 2.652 5.369 ( 0.000 -0.134 -4.879) 4.881 5.369 ( 0.000 -0.134 4.879) 4.881 5.688 ( 0.000 -3.577 -0.020) 3.577 5.688 ( 0.000 -3.577 0.020) 3.577 5.817 ( 0.000 -4.924 -3.660) 6.135 5.817 ( 0.000 -4.924 3.660) 6.135 6.129 ( 0.000 -10.629 -0.282) 10.633 6.129 ( 0.000 -10.629 0.282) 10.633 12.404 ( 0.000 13.231 -1.912) 13.368 12.404 ( 0.000 13.231 1.912) 13.368 12.667 ( 0.000 24.940 -7.983) 26.186 12.667 ( 0.000 24.940 7.983) 26.186 14.104 ( 0.000 -1.138 -1.940) 2.249 14.104 ( 0.000 -1.138 1.940) 2.249 14.857 ( 0.000 -10.136 -7.966) 12.891 14.857 ( 0.000 -10.136 7.966) 12.891 16.705 ( 0.000 -7.498 -8.802) 11.562 16.705 ( 0.000 -7.498 8.802) 11.562 17.433 ( 0.000 -23.227 -4.216) 23.606 17.433 ( 0.000 -23.227 4.216) 23.606 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 12.175 4.640 -10.603) 16.798 0.935 ( 12.175 4.640 10.603) 16.798 1.002 ( 5.250 10.094 -13.220) 17.442 1.002 ( 5.250 10.094 13.220) 17.442 1.285 ( -5.696 10.016 -7.022) 13.494 1.285 ( -5.696 10.016 7.022) 13.494 1.445 ( -9.790 7.907 -4.757) 13.453 1.445 ( -9.790 7.907 4.757) 13.453 1.560 ( 2.640 9.368 -9.558) 13.641 1.560 ( 2.640 9.368 9.558) 13.641 1.742 ( 3.237 -0.338 -5.186) 6.123 1.742 ( 3.237 -0.338 5.186) 6.123 1.841 ( 7.150 6.008 -5.733) 10.959 1.841 ( 7.150 6.008 5.733) 10.959 2.236 ( -6.707 -1.108 -2.561) 7.264 2.236 ( -6.707 -1.108 2.561) 7.264 2.270 ( 3.078 8.565 -0.595) 9.121 2.270 ( 3.078 8.565 0.595) 9.121 2.445 ( -4.744 7.116 -0.648) 8.577 2.445 ( -4.744 7.116 0.648) 8.577 2.905 ( 1.071 -0.226 -7.349) 7.430 2.905 ( 1.071 -0.226 7.349) 7.430 2.925 ( 1.075 1.755 -3.221) 3.823 2.925 ( 1.075 1.755 3.221) 3.823 2.995 ( -1.032 5.532 -2.254) 6.062 2.995 ( -1.032 5.532 2.254) 6.062 3.040 ( -1.072 3.822 -1.609) 4.283 3.040 ( -1.072 3.822 1.609) 4.283 3.193 ( -1.620 3.419 -1.474) 4.060 3.193 ( -1.620 3.419 1.474) 4.060 3.299 ( -4.987 -0.061 -1.817) 5.308 3.299 ( -4.987 -0.061 1.817) 5.308 3.452 ( -1.610 -0.993 -1.163) 2.220 3.452 ( -1.610 -0.993 1.163) 2.220 3.699 ( 0.547 -2.901 -3.343) 4.460 3.699 ( 0.547 -2.901 3.343) 4.460 3.877 ( 1.580 7.990 -0.304) 8.150 3.877 ( 1.580 7.990 0.304) 8.150 3.908 ( -0.489 4.232 -1.026) 4.382 3.908 ( -0.489 4.232 1.026) 4.382 3.980 ( 0.662 1.798 -1.503) 2.435 3.980 ( 0.662 1.798 1.503) 2.435 4.009 ( -0.188 4.249 -0.560) 4.290 4.009 ( -0.188 4.249 0.560) 4.290 4.139 ( 3.068 -1.567 -0.725) 3.521 4.139 ( 3.068 -1.567 0.725) 3.521 4.283 ( 2.144 6.597 -2.261) 7.296 4.283 ( 2.144 6.597 2.261) 7.296 4.356 ( -0.835 8.268 -1.785) 8.499 4.356 ( -0.835 8.268 1.785) 8.499 4.460 ( 2.014 -2.620 -1.299) 3.551 4.460 ( 2.014 -2.620 1.299) 3.551 4.657 ( -1.297 2.335 -1.279) 2.961 4.657 ( -1.297 2.335 1.279) 2.961 4.754 ( -0.831 2.050 -2.512) 3.347 4.754 ( -0.831 2.050 2.512) 3.347 4.815 ( -2.210 2.640 -4.266) 5.482 4.815 ( -2.210 2.640 4.266) 5.482 4.859 ( -1.109 6.954 -0.676) 7.074 4.859 ( -1.109 6.954 0.676) 7.074 5.149 ( 0.801 -1.862 -1.675) 2.629 5.149 ( 0.801 -1.862 1.675) 2.629 5.374 ( 1.799 -2.902 -1.620) 3.779 5.374 ( 1.799 -2.902 1.620) 3.779 5.423 ( 4.338 -1.511 -4.138) 6.183 5.423 ( 4.338 -1.511 4.138) 6.183 5.665 ( -2.338 -3.717 -1.842) 4.762 5.665 ( -2.338 -3.717 1.842) 4.762 5.821 ( 0.501 -5.349 -2.786) 6.052 5.821 ( 0.501 -5.349 2.786) 6.052 6.113 ( -1.241 -10.080 -1.436) 10.257 6.113 ( -1.241 -10.080 1.436) 10.257 12.428 ( 2.304 15.006 -1.744) 15.281 12.428 ( 2.304 15.006 1.744) 15.281 12.604 ( -4.934 21.152 -4.553) 22.192 12.604 ( -4.934 21.152 4.553) 22.192 14.251 ( 11.725 -3.151 -5.743) 13.431 14.251 ( 11.725 -3.151 5.743) 13.431 14.799 ( -5.371 -9.169 -7.649) 13.093 14.799 ( -5.371 -9.169 7.649) 13.093 16.783 ( 7.362 -8.976 -8.824) 14.582 16.783 ( 7.362 -8.976 8.824) 14.582 17.285 ( -12.535 -18.136 -6.953) 23.117 17.285 ( -12.535 -18.136 6.953) 23.117 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -0.000 15.864 -0.000) 15.864 1.123 ( -0.000 15.864 0.000) 15.864 1.136 ( 0.000 7.564 -0.000) 7.564 1.136 ( 0.000 7.564 0.000) 7.564 1.185 ( 0.000 2.463 0.000) 2.463 1.185 ( 0.000 2.463 0.000) 2.463 1.250 ( -0.000 5.916 0.000) 5.916 1.250 ( 0.000 5.916 0.000) 5.916 1.627 ( 0.000 4.628 0.000) 4.628 1.627 ( 0.000 4.628 0.000) 4.628 1.759 ( 0.000 -0.703 0.000) 0.703 1.759 ( 0.000 -0.703 0.000) 0.703 1.982 ( 0.000 7.369 0.000) 7.369 1.982 ( -0.000 7.369 0.000) 7.369 2.078 ( -0.000 0.554 -0.000) 0.554 2.078 ( 0.000 0.554 0.000) 0.554 2.337 ( -0.000 10.552 -0.000) 10.552 2.337 ( 0.000 10.552 0.000) 10.552 2.365 ( -0.000 6.984 0.000) 6.984 2.365 ( 0.000 6.984 0.000) 6.984 2.927 ( 0.000 3.489 -0.000) 3.489 2.927 ( -0.000 3.489 0.000) 3.489 2.949 ( -0.000 -2.429 -0.000) 2.429 2.949 ( 0.000 -2.429 0.000) 2.429 2.987 ( 0.000 6.416 -0.000) 6.416 2.987 ( 0.000 6.416 0.000) 6.416 3.021 ( 0.000 1.028 0.000) 1.028 3.021 ( 0.000 1.028 0.000) 1.028 3.148 ( 0.000 6.501 0.000) 6.501 3.148 ( 0.000 6.501 0.000) 6.501 3.245 ( 0.000 -0.661 0.000) 0.661 3.245 ( 0.000 -0.661 0.000) 0.661 3.440 ( 0.000 -0.590 -0.000) 0.590 3.440 ( 0.000 -0.590 0.000) 0.590 3.700 ( 0.000 -3.317 0.000) 3.317 3.700 ( 0.000 -3.317 0.000) 3.317 3.895 ( -0.000 9.122 0.000) 9.122 3.895 ( 0.000 9.122 0.000) 9.122 3.906 ( 0.000 5.918 0.000) 5.918 3.906 ( 0.000 5.918 0.000) 5.918 3.983 ( 0.000 1.889 -0.000) 1.889 3.983 ( 0.000 1.889 0.000) 1.889 4.011 ( 0.000 1.965 0.000) 1.965 4.011 ( 0.000 1.965 0.000) 1.965 4.171 ( 0.000 1.800 0.000) 1.800 4.171 ( 0.000 1.800 0.000) 1.800 4.327 ( 0.000 5.829 -0.000) 5.829 4.327 ( 0.000 5.829 0.000) 5.829 4.335 ( -0.000 6.543 0.000) 6.543 4.335 ( 0.000 6.543 0.000) 6.543 4.482 ( 0.000 -3.517 0.000) 3.517 4.482 ( 0.000 -3.517 0.000) 3.517 4.647 ( 0.000 1.551 0.000) 1.551 4.647 ( 0.000 1.551 0.000) 1.551 4.760 ( -0.000 6.412 -0.000) 6.412 4.760 ( -0.000 6.412 0.000) 6.412 4.763 ( 0.000 -1.193 -0.000) 1.193 4.763 ( 0.000 -1.193 0.000) 1.193 4.849 ( 0.000 6.800 0.000) 6.800 4.849 ( 0.000 6.800 0.000) 6.800 5.160 ( 0.000 -1.406 0.000) 1.406 5.160 ( 0.000 -1.406 0.000) 1.406 5.394 ( 0.000 -2.930 0.000) 2.930 5.394 ( 0.000 -2.930 0.000) 2.930 5.490 ( 0.000 -3.095 0.000) 3.095 5.490 ( 0.000 -3.095 0.000) 3.095 5.621 ( -0.000 -3.202 0.000) 3.202 5.621 ( 0.000 -3.202 0.000) 3.202 5.830 ( 0.000 -6.089 0.000) 6.089 5.830 ( 0.000 -6.089 0.000) 6.089 6.097 ( 0.000 -9.508 0.000) 9.508 6.097 ( 0.000 -9.508 0.000) 9.508 12.479 ( -0.000 22.483 -0.000) 22.483 12.479 ( -0.000 22.483 0.000) 22.483 12.523 ( 0.000 12.001 0.000) 12.001 12.523 ( 0.000 12.001 0.000) 12.001 14.421 ( 0.000 -5.712 0.000) 5.712 14.421 ( 0.000 -5.712 0.000) 5.712 14.705 ( 0.000 -7.495 -0.000) 7.495 14.705 ( 0.000 -7.495 0.000) 7.495 16.946 ( -0.000 -14.708 -0.000) 14.708 16.946 ( -0.000 -14.708 0.000) 14.708 17.058 ( 0.000 -9.457 -0.000) 9.457 17.058 ( 0.000 -9.457 0.000) 9.457 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.000 11.482 -9.114) 14.659 0.959 ( 0.000 11.482 9.114) 14.659 1.177 ( 0.000 13.618 -9.623) 16.674 1.177 ( 0.000 13.618 9.623) 16.674 1.507 ( 0.000 4.149 -5.744) 7.086 1.507 ( 0.000 4.149 5.744) 7.086 1.694 ( 0.000 8.306 -2.419) 8.651 1.694 ( 0.000 8.306 2.419) 8.651 1.751 ( 0.000 6.194 -1.987) 6.505 1.751 ( 0.000 6.194 1.987) 6.505 1.895 ( 0.000 13.809 -5.816) 14.983 1.895 ( 0.000 13.809 5.816) 14.983 1.979 ( 0.000 18.132 -4.566) 18.698 1.979 ( 0.000 18.132 4.566) 18.698 2.234 ( 0.000 -0.076 -4.276) 4.277 2.234 ( 0.000 -0.076 4.276) 4.277 2.468 ( 0.000 10.696 -0.447) 10.706 2.468 ( 0.000 10.696 0.447) 10.706 2.633 ( 0.000 7.942 -1.024) 8.008 2.633 ( 0.000 7.942 1.024) 8.008 2.887 ( 0.000 1.895 -6.197) 6.480 2.887 ( 0.000 1.895 6.197) 6.480 2.930 ( 0.000 -1.443 -0.334) 1.481 2.930 ( 0.000 -1.443 0.334) 1.481 3.060 ( 0.000 0.643 -1.110) 1.283 3.060 ( 0.000 0.643 1.110) 1.283 3.139 ( 0.000 3.457 -0.502) 3.493 3.139 ( 0.000 3.457 0.502) 3.493 3.360 ( 0.000 5.966 -1.081) 6.063 3.360 ( 0.000 5.966 1.081) 6.063 3.435 ( 0.000 6.140 -2.606) 6.670 3.435 ( 0.000 6.140 2.606) 6.670 3.488 ( 0.000 6.000 -3.283) 6.839 3.488 ( 0.000 6.000 3.283) 6.839 3.646 ( 0.000 -0.284 -3.158) 3.171 3.646 ( 0.000 -0.284 3.158) 3.171 3.871 ( 0.000 -2.037 -1.606) 2.594 3.871 ( 0.000 -2.037 1.606) 2.594 3.926 ( 0.000 -1.934 -1.878) 2.696 3.926 ( 0.000 -1.934 1.878) 2.696 3.991 ( 0.000 -2.944 -2.875) 4.115 3.991 ( 0.000 -2.944 2.875) 4.115 4.129 ( 0.000 8.988 -1.182) 9.066 4.129 ( 0.000 8.988 1.182) 9.066 4.228 ( 0.000 12.463 -1.273) 12.528 4.228 ( 0.000 12.463 1.273) 12.528 4.377 ( 0.000 0.002 -0.231) 0.231 4.377 ( 0.000 0.002 0.231) 0.231 4.422 ( 0.000 5.757 -2.499) 6.276 4.422 ( 0.000 5.757 2.499) 6.276 4.555 ( 0.000 7.927 -1.076) 8.000 4.555 ( 0.000 7.927 1.076) 8.000 4.707 ( 0.000 2.058 -2.803) 3.478 4.707 ( 0.000 2.058 2.803) 3.478 4.778 ( 0.000 1.480 -0.743) 1.657 4.778 ( 0.000 1.480 0.743) 1.657 4.888 ( 0.000 1.521 -1.208) 1.943 4.888 ( 0.000 1.521 1.208) 1.943 5.039 ( 0.000 1.086 -2.539) 2.761 5.039 ( 0.000 1.086 2.539) 2.761 5.107 ( 0.000 5.047 -4.542) 6.790 5.107 ( 0.000 5.047 4.542) 6.790 5.282 ( 0.000 -3.759 -1.557) 4.068 5.282 ( 0.000 -3.759 1.557) 4.068 5.361 ( 0.000 -1.056 -5.426) 5.528 5.361 ( 0.000 -1.056 5.426) 5.528 5.602 ( 0.000 -5.059 -0.306) 5.069 5.602 ( 0.000 -5.059 0.306) 5.069 5.712 ( 0.000 -5.015 -0.095) 5.016 5.712 ( 0.000 -5.015 0.095) 5.016 5.911 ( 0.000 -9.739 -0.603) 9.757 5.911 ( 0.000 -9.739 0.603) 9.757 12.679 ( 0.000 13.695 -0.455) 13.702 12.679 ( 0.000 13.695 0.455) 13.702 13.114 ( 0.000 15.732 -14.121) 21.140 13.114 ( 0.000 15.732 14.121) 21.140 14.122 ( 0.000 4.535 -0.604) 4.575 14.122 ( 0.000 4.535 0.604) 4.575 14.607 ( 0.000 -14.034 -3.630) 14.496 14.607 ( 0.000 -14.034 3.630) 14.496 16.507 ( 0.000 -11.854 -6.593) 13.564 16.507 ( 0.000 -11.854 6.593) 13.564 16.966 ( 0.000 -22.278 -8.350) 23.792 16.966 ( 0.000 -22.278 8.350) 23.792 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 9.237 8.498 -7.136) 14.438 1.061 ( 9.237 8.498 7.136) 14.438 1.226 ( 4.456 12.642 -9.021) 16.157 1.226 ( 4.456 12.642 9.021) 16.157 1.453 ( -4.916 6.981 -3.319) 9.160 1.453 ( -4.916 6.981 3.319) 9.160 1.666 ( -6.365 8.972 -5.009) 12.087 1.666 ( -6.365 8.972 5.009) 12.087 1.723 ( -3.972 6.741 -2.935) 8.357 1.723 ( -3.972 6.741 2.935) 8.357 1.788 ( 0.017 7.832 -3.754) 8.685 1.788 ( 0.017 7.832 3.754) 8.685 2.089 ( 5.697 16.527 -4.569) 18.068 2.089 ( 5.697 16.527 4.569) 18.068 2.240 ( -0.413 3.864 -3.861) 5.477 2.240 ( -0.413 3.864 3.861) 5.477 2.490 ( 2.143 10.547 -0.240) 10.765 2.490 ( 2.143 10.547 0.240) 10.765 2.605 ( -2.476 9.119 -1.062) 9.509 2.605 ( -2.476 9.119 1.062) 9.509 2.894 ( 0.764 0.521 -5.584) 5.660 2.894 ( 0.764 0.521 5.584) 5.660 2.926 ( 0.200 -0.143 -4.138) 4.145 2.926 ( 0.200 -0.143 4.138) 4.145 3.064 ( -0.334 0.835 -1.832) 2.041 3.064 ( -0.334 0.835 1.832) 2.041 3.127 ( -1.055 2.121 -0.591) 2.442 3.127 ( -1.055 2.121 0.591) 2.442 3.341 ( -1.349 6.517 -1.352) 6.791 3.341 ( -1.349 6.517 1.352) 6.791 3.383 ( -3.453 9.898 -0.739) 10.509 3.383 ( -3.453 9.898 0.739) 10.509 3.461 ( -1.767 4.193 -2.306) 5.101 3.461 ( -1.767 4.193 2.306) 5.101 3.645 ( -0.718 -1.732 -2.711) 3.296 3.645 ( -0.718 -1.732 2.711) 3.296 3.895 ( 0.885 -2.428 -0.602) 2.654 3.895 ( 0.885 -2.428 0.602) 2.654 3.919 ( 1.188 -1.124 -1.945) 2.541 3.919 ( 1.188 -1.124 1.945) 2.541 4.068 ( 4.994 -1.339 -2.267) 5.646 4.068 ( 4.994 -1.339 2.267) 5.646 4.145 ( 1.546 7.961 -1.054) 8.178 4.145 ( 1.546 7.961 1.054) 8.178 4.208 ( -1.573 11.566 -0.962) 11.712 4.208 ( -1.573 11.566 0.962) 11.712 4.396 ( 1.592 -0.082 -1.392) 2.116 4.396 ( 1.592 -0.082 1.392) 2.116 4.437 ( 1.123 5.228 -1.052) 5.450 4.437 ( 1.123 5.228 1.052) 5.450 4.539 ( -1.576 7.577 -1.677) 7.919 4.539 ( -1.576 7.577 1.677) 7.919 4.694 ( -0.906 2.991 -1.113) 3.317 4.694 ( -0.906 2.991 1.113) 3.317 4.769 ( -0.824 1.221 -1.134) 1.859 4.769 ( -0.824 1.221 1.134) 1.859 4.888 ( -0.042 3.157 -1.414) 3.460 4.888 ( -0.042 3.157 1.414) 3.460 5.016 ( -1.409 4.872 -0.363) 5.085 5.016 ( -1.409 4.872 0.363) 5.085 5.126 ( 1.264 2.085 -2.211) 3.291 5.126 ( 1.264 2.085 2.211) 3.291 5.295 ( 1.045 -4.603 -1.684) 5.012 5.295 ( 1.045 -4.603 1.684) 5.012 5.386 ( 2.017 -2.287 -4.276) 5.252 5.386 ( 2.017 -2.287 4.276) 5.252 5.581 ( -1.871 -4.460 -1.475) 5.057 5.581 ( -1.871 -4.460 1.475) 5.057 5.713 ( 0.152 -4.665 -1.299) 4.844 5.713 ( 0.152 -4.665 1.299) 4.844 5.895 ( -1.258 -10.510 -0.899) 10.623 5.895 ( -1.258 -10.510 0.899) 10.623 12.718 ( 3.658 13.765 -2.452) 14.452 12.718 ( 3.658 13.765 2.452) 14.452 13.039 ( -6.147 17.939 -10.616) 21.732 13.039 ( -6.147 17.939 10.616) 21.732 14.207 ( 6.911 0.313 -4.536) 8.272 14.207 ( 6.911 0.313 4.536) 8.272 14.570 ( -3.364 -12.893 -3.986) 13.908 14.570 ( -3.364 -12.893 3.986) 13.908 16.551 ( 3.892 -13.570 -6.229) 15.430 16.551 ( 3.892 -13.570 6.229) 15.430 16.901 ( -5.497 -19.182 -7.639) 21.366 16.901 ( -5.497 -19.182 7.639) 21.366 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.000 4.410 0.000) 4.410 1.233 ( 0.000 4.410 0.000) 4.410 1.300 ( -0.000 6.795 -0.000) 6.795 1.300 ( -0.000 6.795 0.000) 6.795 1.361 ( 0.000 12.842 -0.000) 12.842 1.361 ( 0.000 12.842 0.000) 12.842 1.509 ( -0.000 12.505 0.000) 12.505 1.509 ( 0.000 12.505 0.000) 12.505 1.713 ( 0.000 4.449 -0.000) 4.449 1.713 ( 0.000 4.449 0.000) 4.449 1.795 ( 0.000 4.937 0.000) 4.937 1.795 ( 0.000 4.937 0.000) 4.937 2.190 ( 0.000 11.490 -0.000) 11.490 2.190 ( 0.000 11.490 0.000) 11.490 2.192 ( -0.000 11.683 -0.000) 11.683 2.192 ( -0.000 11.683 0.000) 11.683 2.538 ( -0.000 8.640 0.000) 8.640 2.538 ( 0.000 8.640 0.000) 8.640 2.554 ( -0.000 11.777 -0.000) 11.777 2.554 ( 0.000 11.777 0.000) 11.777 2.909 ( 0.000 -0.960 -0.000) 0.960 2.909 ( 0.000 -0.960 0.000) 0.960 2.936 ( 0.000 0.039 -0.000) 0.039 2.936 ( -0.000 0.039 0.000) 0.039 3.048 ( 0.000 2.116 0.000) 2.116 3.048 ( 0.000 2.116 0.000) 2.116 3.113 ( 0.000 0.429 0.000) 0.429 3.113 ( 0.000 0.429 0.000) 0.429 3.326 ( 0.000 8.793 0.000) 8.793 3.326 ( -0.000 8.793 0.000) 8.793 3.339 ( 0.000 11.691 -0.000) 11.691 3.339 ( 0.000 11.691 0.000) 11.691 3.445 ( 0.000 2.745 -0.000) 2.745 3.445 ( 0.000 2.745 0.000) 2.745 3.631 ( 0.000 -2.661 -0.000) 2.661 3.631 ( 0.000 -2.661 0.000) 2.661 3.906 ( 0.000 -2.175 0.000) 2.175 3.906 ( 0.000 -2.175 0.000) 2.175 3.936 ( 0.000 -1.436 0.000) 1.436 3.936 ( 0.000 -1.436 0.000) 1.436 4.125 ( -0.000 3.618 0.000) 3.618 4.125 ( 0.000 3.618 0.000) 3.618 4.178 ( -0.000 10.288 -0.000) 10.288 4.178 ( -0.000 10.288 0.000) 10.288 4.183 ( 0.000 4.644 -0.000) 4.644 4.183 ( 0.000 4.644 0.000) 4.644 4.412 ( 0.000 -2.058 0.000) 2.058 4.412 ( 0.000 -2.058 0.000) 2.058 4.464 ( 0.000 5.825 -0.000) 5.825 4.464 ( -0.000 5.825 0.000) 5.825 4.505 ( 0.000 7.147 0.000) 7.147 4.505 ( 0.000 7.147 0.000) 7.147 4.688 ( 0.000 3.947 0.000) 3.947 4.688 ( 0.000 3.947 0.000) 3.947 4.753 ( 0.000 1.380 0.000) 1.380 4.753 ( 0.000 1.380 0.000) 1.380 4.888 ( 0.000 5.009 0.000) 5.009 4.888 ( 0.000 5.009 0.000) 5.009 5.001 ( 0.000 6.285 0.000) 6.285 5.001 ( 0.000 6.285 0.000) 6.285 5.141 ( 0.000 1.025 0.000) 1.025 5.141 ( 0.000 1.025 0.000) 1.025 5.309 ( 0.000 -5.304 0.000) 5.304 5.309 ( 0.000 -5.304 0.000) 5.304 5.415 ( 0.000 -4.033 0.000) 4.033 5.415 ( 0.000 -4.033 0.000) 4.033 5.552 ( 0.000 -3.302 0.000) 3.302 5.552 ( 0.000 -3.302 0.000) 3.302 5.716 ( 0.000 -4.258 0.000) 4.258 5.716 ( 0.000 -4.258 0.000) 4.258 5.878 ( 0.000 -11.407 0.000) 11.407 5.878 ( 0.000 -11.407 0.000) 11.407 12.782 ( -0.000 12.592 -0.000) 12.592 12.782 ( -0.000 12.592 0.000) 12.592 12.945 ( 0.000 20.859 0.000) 20.859 12.945 ( 0.000 20.859 0.000) 20.859 14.308 ( 0.000 -4.039 0.000) 4.039 14.308 ( 0.000 -4.039 0.000) 4.039 14.513 ( 0.000 -11.032 0.000) 11.032 14.513 ( 0.000 -11.032 0.000) 11.032 16.615 ( 0.000 -17.165 0.000) 17.165 16.615 ( -0.000 -17.165 0.000) 17.165 16.816 ( 0.000 -14.313 -0.000) 14.313 16.816 ( 0.000 -14.313 0.000) 14.313 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 14.379 -5.099) 15.256 1.221 ( 0.000 14.379 5.099) 15.256 1.467 ( 0.000 15.246 -3.648) 15.677 1.467 ( 0.000 15.246 3.648) 15.677 1.608 ( 0.000 6.280 -2.999) 6.959 1.608 ( 0.000 6.280 2.999) 6.959 1.824 ( 0.000 6.447 -3.317) 7.251 1.824 ( 0.000 6.447 3.317) 7.251 1.901 ( 0.000 7.953 -2.085) 8.222 1.901 ( 0.000 7.953 2.085) 8.222 2.110 ( 0.000 0.321 -2.074) 2.099 2.110 ( 0.000 0.321 2.074) 2.099 2.148 ( 0.000 8.860 -3.778) 9.632 2.148 ( 0.000 8.860 3.778) 9.632 2.444 ( 0.000 15.584 -2.046) 15.718 2.444 ( 0.000 15.584 2.046) 15.718 2.582 ( 0.000 1.578 -1.268) 2.024 2.582 ( 0.000 1.578 1.268) 2.024 2.810 ( 0.000 5.753 -0.929) 5.828 2.810 ( 0.000 5.753 0.929) 5.828 2.919 ( 0.000 3.140 -1.978) 3.711 2.919 ( 0.000 3.140 1.978) 3.711 2.977 ( 0.000 6.711 -7.845) 10.323 2.977 ( 0.000 6.711 7.845) 10.323 3.088 ( 0.000 1.411 -2.331) 2.725 3.088 ( 0.000 1.411 2.331) 2.725 3.147 ( 0.000 -0.512 -0.197) 0.548 3.147 ( 0.000 -0.512 0.197) 0.548 3.400 ( 0.000 1.174 -0.959) 1.516 3.400 ( 0.000 1.174 0.959) 1.516 3.500 ( 0.000 -1.169 -1.455) 1.867 3.500 ( 0.000 -1.169 1.455) 1.867 3.637 ( 0.000 5.655 -5.739) 8.057 3.637 ( 0.000 5.655 5.739) 8.057 3.747 ( 0.000 6.678 -2.606) 7.169 3.747 ( 0.000 6.678 2.606) 7.169 3.822 ( 0.000 -1.291 -0.187) 1.305 3.822 ( 0.000 -1.291 0.187) 1.305 3.851 ( 0.000 -2.131 -0.351) 2.160 3.851 ( 0.000 -2.131 0.351) 2.160 4.025 ( 0.000 5.158 -1.134) 5.282 4.025 ( 0.000 5.158 1.134) 5.282 4.296 ( 0.000 6.449 -0.774) 6.495 4.296 ( 0.000 6.449 0.774) 6.495 4.352 ( 0.000 1.993 -1.813) 2.695 4.352 ( 0.000 1.993 1.813) 2.695 4.459 ( 0.000 8.438 -1.020) 8.500 4.459 ( 0.000 8.438 1.020) 8.500 4.539 ( 0.000 5.024 -0.029) 5.024 4.539 ( 0.000 5.024 0.029) 5.024 4.642 ( 0.000 2.133 -0.135) 2.137 4.642 ( 0.000 2.133 0.135) 2.137 4.783 ( 0.000 3.054 -0.425) 3.084 4.783 ( 0.000 3.054 0.425) 3.084 4.833 ( 0.000 3.235 -0.354) 3.254 4.833 ( 0.000 3.235 0.354) 3.254 4.894 ( 0.000 2.144 -1.813) 2.808 4.894 ( 0.000 2.144 1.813) 2.808 5.026 ( 0.000 -0.881 -0.763) 1.166 5.026 ( 0.000 -0.881 0.763) 1.166 5.198 ( 0.000 -0.703 -1.609) 1.756 5.198 ( 0.000 -0.703 1.609) 1.756 5.268 ( 0.000 5.277 -3.195) 6.169 5.268 ( 0.000 5.277 3.195) 6.169 5.321 ( 0.000 -2.641 -4.248) 5.002 5.321 ( 0.000 -2.641 4.248) 5.002 5.503 ( 0.000 -4.285 -0.048) 4.285 5.503 ( 0.000 -4.285 0.048) 4.285 5.601 ( 0.000 -6.337 -0.074) 6.338 5.601 ( 0.000 -6.337 0.074) 6.338 5.807 ( 0.000 -1.071 -2.488) 2.709 5.807 ( 0.000 -1.071 2.488) 2.709 12.912 ( 0.000 9.556 -0.668) 9.579 12.912 ( 0.000 9.556 0.668) 9.579 13.243 ( 0.000 -0.906 -7.231) 7.288 13.243 ( 0.000 -0.906 7.231) 7.288 14.291 ( 0.000 7.836 -8.970) 11.911 14.291 ( 0.000 7.836 8.971) 11.911 14.352 ( 0.000 -7.475 -1.321) 7.591 14.352 ( 0.000 -7.475 1.321) 7.591 16.265 ( 0.000 -12.161 -3.790) 12.738 16.265 ( 0.000 -12.161 3.790) 12.738 16.565 ( 0.000 -18.666 -5.472) 19.452 16.565 ( 0.000 -18.666 5.472) 19.452 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 4.631 12.107 -4.305) 13.659 1.268 ( 4.631 12.107 4.305) 13.659 1.482 ( 0.592 12.715 -4.149) 13.388 1.482 ( 0.592 12.715 4.149) 13.388 1.602 ( -0.503 8.138 -2.541) 8.540 1.602 ( -0.503 8.138 2.541) 8.540 1.777 ( -5.801 4.184 -4.072) 8.230 1.777 ( -5.801 4.184 4.072) 8.230 1.858 ( -2.602 8.304 -2.690) 9.108 1.858 ( -2.602 8.304 2.690) 9.108 1.961 ( -4.313 7.165 -1.228) 8.453 1.961 ( -4.313 7.165 1.228) 8.453 2.314 ( 6.517 5.934 -3.902) 9.640 2.314 ( 6.517 5.934 3.902) 9.640 2.459 ( 1.203 14.820 -1.802) 14.978 2.459 ( 1.203 14.820 1.802) 14.978 2.608 ( 2.253 2.049 -1.160) 3.259 2.608 ( 2.253 2.049 1.160) 3.259 2.795 ( -1.382 6.832 -0.981) 7.039 2.795 ( -1.382 6.832 0.981) 7.039 2.919 ( 0.235 2.602 -3.202) 4.132 2.919 ( 0.235 2.602 3.202) 4.132 2.976 ( -0.172 5.767 -6.483) 8.679 2.976 ( -0.172 5.767 6.483) 8.679 3.082 ( -0.555 -0.297 -1.360) 1.499 3.082 ( -0.555 -0.297 1.360) 1.499 3.129 ( -1.494 0.986 -0.679) 1.914 3.129 ( -1.494 0.986 0.679) 1.914 3.395 ( 0.037 1.539 -1.407) 2.086 3.395 ( 0.037 1.539 1.407) 2.086 3.479 ( -1.685 -1.177 -2.389) 3.151 3.479 ( -1.685 -1.177 2.389) 3.151 3.617 ( -1.408 6.993 -3.758) 8.062 3.617 ( -1.408 6.993 3.758) 8.062 3.725 ( -1.558 8.053 -1.513) 8.340 3.725 ( -1.558 8.053 1.513) 8.340 3.860 ( 1.900 -0.849 -1.948) 2.850 3.860 ( 1.900 -0.849 1.948) 2.850 3.875 ( 1.862 -1.163 -2.247) 3.142 3.875 ( 1.862 -1.163 2.247) 3.142 4.067 ( 4.228 2.215 -0.685) 4.822 4.067 ( 4.228 2.215 0.685) 4.822 4.285 ( -1.836 1.786 -1.501) 2.969 4.285 ( -1.836 1.786 1.501) 2.969 4.340 ( -0.086 5.798 -0.277) 5.806 4.340 ( -0.086 5.798 0.277) 5.806 4.463 ( -0.003 7.434 -0.873) 7.485 4.463 ( -0.003 7.434 0.873) 7.485 4.540 ( 0.261 4.427 -0.547) 4.468 4.540 ( 0.261 4.427 0.547) 4.468 4.617 ( -2.171 1.783 -1.350) 3.117 4.617 ( -2.171 1.783 1.350) 3.117 4.795 ( 0.924 5.661 -1.197) 5.859 4.795 ( 0.924 5.661 1.197) 5.859 4.834 ( -0.038 4.179 -0.389) 4.198 4.834 ( -0.038 4.179 0.389) 4.198 4.912 ( 1.575 0.689 -1.464) 2.258 4.912 ( 1.575 0.689 1.464) 2.258 5.031 ( 0.308 -0.668 -0.796) 1.084 5.031 ( 0.308 -0.668 0.796) 1.084 5.196 ( 0.126 -1.909 -1.191) 2.254 5.196 ( 0.126 -1.909 1.191) 2.254 5.255 ( -1.259 4.193 -2.043) 4.832 5.255 ( -1.259 4.193 2.043) 4.832 5.337 ( 1.267 -1.824 -3.018) 3.746 5.337 ( 1.267 -1.824 3.018) 3.746 5.497 ( -0.445 -3.643 -0.124) 3.672 5.497 ( -0.445 -3.643 0.124) 3.672 5.622 ( 2.143 -5.405 -0.431) 5.830 5.622 ( 2.143 -5.405 0.431) 5.830 5.769 ( -3.449 -1.495 -1.947) 4.233 5.769 ( -3.449 -1.495 1.947) 4.233 12.945 ( 2.790 8.905 -2.358) 9.625 12.945 ( 2.790 8.905 2.358) 9.625 13.223 ( -1.783 1.236 -6.156) 6.528 13.223 ( -1.783 1.236 6.156) 6.528 14.296 ( 0.469 3.097 -7.683) 8.297 14.296 ( 0.469 3.097 7.683) 8.297 14.342 ( -0.971 -4.372 -2.713) 5.236 14.342 ( -0.971 -4.372 2.713) 5.236 16.282 ( 1.436 -13.069 -3.167) 13.524 16.282 ( 1.436 -13.069 3.167) 13.524 16.542 ( -1.918 -17.412 -4.380) 18.056 16.542 ( -1.918 -17.412 4.380) 18.056 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 8.716 0.000) 8.716 1.363 ( 0.000 8.716 0.000) 8.716 1.451 ( -0.000 8.311 -0.000) 8.311 1.451 ( -0.000 8.311 0.000) 8.311 1.605 ( 0.000 10.720 0.000) 10.720 1.605 ( 0.000 10.720 0.000) 10.720 1.685 ( -0.000 7.393 0.000) 7.393 1.685 ( 0.000 7.393 0.000) 7.393 1.833 ( 0.000 8.268 -0.000) 8.268 1.833 ( 0.000 8.268 0.000) 8.268 1.925 ( 0.000 7.232 -0.000) 7.232 1.925 ( 0.000 7.232 0.000) 7.232 2.379 ( 0.000 7.000 0.000) 7.000 2.379 ( 0.000 7.000 0.000) 7.000 2.475 ( 0.000 14.060 -0.000) 14.060 2.475 ( 0.000 14.060 0.000) 14.060 2.642 ( 0.000 2.233 0.000) 2.233 2.642 ( 0.000 2.233 0.000) 2.233 2.772 ( 0.000 7.673 0.000) 7.673 2.772 ( 0.000 7.673 0.000) 7.673 2.927 ( 0.000 2.502 -0.000) 2.502 2.927 ( 0.000 2.502 0.000) 2.502 2.969 ( -0.000 4.389 -0.000) 4.389 2.969 ( -0.000 4.389 0.000) 4.389 3.078 ( 0.000 -2.282 0.000) 2.282 3.078 ( -0.000 -2.282 0.000) 2.282 3.105 ( 0.000 3.455 0.000) 3.455 3.105 ( 0.000 3.455 0.000) 3.455 3.403 ( 0.000 2.228 -0.000) 2.228 3.403 ( 0.000 2.228 0.000) 2.228 3.454 ( 0.000 -2.181 -0.000) 2.181 3.454 ( 0.000 -2.181 0.000) 2.181 3.600 ( 0.000 8.739 0.000) 8.739 3.600 ( 0.000 8.739 0.000) 8.739 3.706 ( 0.000 9.159 0.000) 9.159 3.706 ( 0.000 9.159 0.000) 9.159 3.883 ( 0.000 0.667 -0.000) 0.667 3.883 ( 0.000 0.667 0.000) 0.667 3.892 ( 0.000 -1.723 -0.000) 1.723 3.892 ( -0.000 -1.723 0.000) 1.723 4.144 ( -0.000 1.420 0.000) 1.420 4.144 ( 0.000 1.420 0.000) 1.420 4.239 ( 0.000 -3.425 -0.000) 3.425 4.239 ( 0.000 -3.425 0.000) 3.425 4.346 ( 0.000 8.688 0.000) 8.688 4.346 ( 0.000 8.688 0.000) 8.688 4.458 ( 0.000 6.283 0.000) 6.283 4.458 ( 0.000 6.283 0.000) 6.283 4.559 ( -0.000 4.374 -0.000) 4.374 4.559 ( -0.000 4.374 0.000) 4.374 4.574 ( -0.000 1.619 0.000) 1.619 4.574 ( 0.000 1.619 0.000) 1.619 4.809 ( -0.000 7.178 -0.000) 7.178 4.809 ( 0.000 7.178 0.000) 7.178 4.831 ( 0.000 4.957 0.000) 4.957 4.831 ( 0.000 4.957 0.000) 4.957 4.934 ( 0.000 0.091 0.000) 0.091 4.934 ( 0.000 0.091 0.000) 0.091 5.034 ( 0.000 -0.439 0.000) 0.439 5.034 ( 0.000 -0.439 0.000) 0.439 5.205 ( -0.000 -4.735 -0.000) 4.735 5.205 ( 0.000 -4.735 0.000) 4.735 5.232 ( 0.000 4.699 0.000) 4.699 5.232 ( 0.000 4.699 0.000) 4.699 5.353 ( 0.000 -1.294 0.000) 1.294 5.353 ( 0.000 -1.294 0.000) 1.294 5.491 ( 0.000 -2.843 0.000) 2.843 5.491 ( 0.000 -2.843 0.000) 2.843 5.686 ( -0.000 -7.473 -0.000) 7.473 5.686 ( 0.000 -7.473 0.000) 7.473 5.688 ( -0.000 1.085 -0.000) 1.085 5.688 ( 0.000 1.085 0.000) 1.085 12.985 ( 0.000 7.751 -0.000) 7.751 12.985 ( 0.000 7.751 0.000) 7.751 13.195 ( 0.000 3.918 0.000) 3.918 13.195 ( 0.000 3.918 0.000) 3.918 14.306 ( 0.000 -9.032 0.000) 9.032 14.306 ( 0.000 -9.032 0.000) 9.032 14.324 ( 0.000 6.089 -0.000) 6.089 14.324 ( 0.000 6.089 0.000) 6.089 16.303 ( 0.000 -14.303 0.000) 14.303 16.303 ( -0.000 -14.303 0.000) 14.303 16.515 ( 0.000 -15.840 0.000) 15.840 16.515 ( 0.000 -15.840 0.000) 15.840 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 0.000 13.524 -2.900) 13.831 1.502 ( 0.000 13.524 2.900) 13.831 1.733 ( 0.000 8.486 -2.095) 8.740 1.733 ( 0.000 8.486 2.095) 8.740 1.772 ( 0.000 12.627 -0.215) 12.629 1.772 ( 0.000 12.627 0.215) 12.629 1.933 ( 0.000 3.809 -3.204) 4.978 1.933 ( 0.000 3.809 3.204) 4.978 2.046 ( 0.000 6.633 -0.585) 6.659 2.046 ( 0.000 6.633 0.585) 6.659 2.133 ( 0.000 3.036 -0.610) 3.097 2.133 ( 0.000 3.036 0.610) 3.097 2.262 ( 0.000 3.080 -1.696) 3.516 2.262 ( 0.000 3.080 1.696) 3.516 2.552 ( 0.000 -1.742 -2.023) 2.670 2.552 ( 0.000 -1.742 2.023) 2.670 2.689 ( 0.000 6.441 -4.017) 7.591 2.689 ( 0.000 6.441 4.017) 7.591 2.823 ( 0.000 -0.744 -0.237) 0.781 2.823 ( 0.000 -0.744 0.237) 0.781 2.996 ( 0.000 0.819 -2.129) 2.281 2.996 ( 0.000 0.819 2.129) 2.281 3.030 ( 0.000 -4.594 -0.267) 4.602 3.030 ( 0.000 -4.594 0.267) 4.602 3.130 ( 0.000 6.011 -2.006) 6.337 3.130 ( 0.000 6.011 2.006) 6.337 3.225 ( 0.000 6.594 -4.752) 8.128 3.225 ( 0.000 6.594 4.752) 8.128 3.403 ( 0.000 -2.466 -0.546) 2.526 3.403 ( 0.000 -2.466 0.546) 2.526 3.505 ( 0.000 4.940 -2.285) 5.443 3.505 ( 0.000 4.940 2.285) 5.443 3.643 ( 0.000 -2.865 -5.522) 6.221 3.643 ( 0.000 -2.865 5.522) 6.221 3.802 ( 0.000 2.373 -2.307) 3.309 3.802 ( 0.000 2.373 2.307) 3.309 3.832 ( 0.000 0.778 -1.395) 1.597 3.832 ( 0.000 0.778 1.395) 1.597 3.924 ( 0.000 5.729 -1.821) 6.012 3.924 ( 0.000 5.729 1.821) 6.012 4.146 ( 0.000 5.647 -0.435) 5.664 4.146 ( 0.000 5.647 0.435) 5.664 4.325 ( 0.000 -0.207 -1.550) 1.563 4.325 ( 0.000 -0.207 1.550) 1.563 4.471 ( 0.000 6.367 -2.750) 6.936 4.471 ( 0.000 6.367 2.750) 6.936 4.604 ( 0.000 4.088 -0.976) 4.203 4.604 ( 0.000 4.088 0.976) 4.203 4.618 ( 0.000 5.321 -1.608) 5.559 4.618 ( 0.000 5.321 1.608) 5.559 4.696 ( 0.000 3.680 -1.785) 4.090 4.696 ( 0.000 3.680 1.785) 4.090 4.785 ( 0.000 0.318 -1.498) 1.532 4.785 ( 0.000 0.318 1.498) 1.532 4.929 ( 0.000 4.818 -0.990) 4.919 4.929 ( 0.000 4.818 0.990) 4.919 4.971 ( 0.000 4.109 -2.156) 4.640 4.971 ( 0.000 4.109 2.156) 4.640 4.992 ( 0.000 -1.992 -3.048) 3.642 4.992 ( 0.000 -1.992 3.048) 3.642 5.198 ( 0.000 1.342 -1.501) 2.013 5.198 ( 0.000 1.342 1.501) 2.013 5.281 ( 0.000 -0.596 -3.383) 3.435 5.281 ( 0.000 -0.596 3.383) 3.435 5.362 ( 0.000 2.209 -1.001) 2.425 5.362 ( 0.000 2.209 1.001) 2.425 5.443 ( 0.000 -1.444 -1.161) 1.853 5.443 ( 0.000 -1.444 1.161) 1.853 5.504 ( 0.000 -2.833 -1.555) 3.232 5.504 ( 0.000 -2.833 1.555) 3.232 5.802 ( 0.000 -0.576 -3.812) 3.855 5.802 ( 0.000 -0.576 3.812) 3.855 13.048 ( 0.000 4.113 -0.879) 4.206 13.048 ( 0.000 4.113 0.879) 4.206 13.164 ( 0.000 -5.337 -1.981) 5.693 13.164 ( 0.000 -5.337 1.981) 5.693 14.166 ( 0.000 -4.940 -0.966) 5.033 14.166 ( 0.000 -4.940 0.966) 5.033 14.540 ( 0.000 10.420 -10.160) 14.554 14.540 ( 0.000 10.420 10.160) 14.554 16.040 ( 0.000 -10.544 -1.664) 10.675 16.040 ( 0.000 -10.544 1.664) 10.675 16.219 ( 0.000 -16.481 -2.697) 16.700 16.219 ( 0.000 -16.481 2.697) 16.700 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 1.686 12.529 -2.649) 12.917 1.517 ( 1.686 12.529 2.649) 12.917 1.701 ( -4.028 8.786 -0.420) 9.675 1.701 ( -4.028 8.786 0.420) 9.675 1.774 ( -0.020 9.269 -1.309) 9.361 1.774 ( -0.020 9.269 1.309) 9.361 1.858 ( -3.423 4.432 -2.350) 6.073 1.858 ( -3.423 4.432 2.350) 6.073 2.031 ( -0.929 8.288 -1.103) 8.413 2.031 ( -0.929 8.288 1.103) 8.413 2.088 ( -2.229 6.060 -1.823) 6.709 2.088 ( -2.229 6.060 1.823) 6.709 2.396 ( 7.746 2.823 -3.588) 8.991 2.396 ( 7.746 2.823 3.588) 8.991 2.566 ( 1.064 -1.723 -2.512) 3.226 2.566 ( 1.064 -1.723 2.512) 3.226 2.713 ( 2.015 6.323 -3.260) 7.394 2.713 ( 2.015 6.323 3.260) 7.394 2.828 ( 0.318 -0.694 -1.018) 1.272 2.828 ( 0.318 -0.694 1.018) 1.272 2.968 ( -1.467 -0.112 -0.906) 1.728 2.968 ( -1.467 -0.112 0.906) 1.728 3.025 ( -1.171 -3.092 -1.265) 3.540 3.025 ( -1.171 -3.092 1.265) 3.540 3.117 ( -0.573 5.578 -1.106) 5.715 3.117 ( -0.573 5.578 1.106) 5.715 3.205 ( -2.079 4.846 -2.862) 6.000 3.205 ( -2.079 4.846 2.862) 6.000 3.401 ( -0.080 -1.362 -0.376) 1.415 3.401 ( -0.080 -1.362 0.376) 1.415 3.495 ( -0.863 4.953 -2.515) 5.622 3.495 ( -0.863 4.953 2.515) 5.622 3.668 ( 2.362 -1.063 -3.653) 4.478 3.668 ( 2.362 -1.063 3.653) 4.478 3.786 ( -1.293 1.277 -2.468) 3.064 3.786 ( -1.293 1.277 2.468) 3.064 3.884 ( 3.971 1.608 -3.980) 5.848 3.884 ( 3.971 1.608 3.980) 5.848 3.941 ( 1.387 5.583 -1.447) 5.932 3.941 ( 1.387 5.583 1.447) 5.932 4.135 ( -0.526 3.540 -0.780) 3.663 4.135 ( -0.526 3.540 0.780) 3.663 4.266 ( -5.056 -1.614 -2.092) 5.705 4.266 ( -5.056 -1.614 2.092) 5.705 4.482 ( 1.163 6.608 -2.075) 7.023 4.482 ( 1.163 6.608 2.075) 7.023 4.600 ( -1.331 6.255 -0.310) 6.403 4.600 ( -1.331 6.255 0.310) 6.403 4.621 ( 0.709 3.993 -1.607) 4.362 4.621 ( 0.709 3.993 1.607) 4.362 4.671 ( -1.514 3.839 -1.150) 4.284 4.671 ( -1.514 3.839 1.150) 4.284 4.839 ( 3.980 0.580 -1.498) 4.292 4.839 ( 3.980 0.580 1.498) 4.292 4.929 ( -0.056 4.153 -1.177) 4.317 4.929 ( -0.056 4.153 1.177) 4.317 4.961 ( -0.901 3.556 -1.501) 3.963 4.961 ( -0.901 3.556 1.501) 3.963 5.017 ( 2.081 -0.198 -2.856) 3.539 5.017 ( 2.081 -0.198 2.856) 3.539 5.170 ( -2.208 0.338 -0.916) 2.414 5.170 ( -2.208 0.338 0.916) 2.414 5.277 ( -0.886 -0.557 -1.978) 2.238 5.277 ( -0.886 -0.557 1.978) 2.238 5.367 ( 0.709 2.346 -1.108) 2.689 5.367 ( 0.709 2.346 1.108) 2.689 5.445 ( 0.114 -1.560 -0.717) 1.721 5.445 ( 0.114 -1.560 0.717) 1.721 5.538 ( 2.957 -2.624 -2.608) 4.736 5.538 ( 2.957 -2.624 2.608) 4.736 5.768 ( -3.061 -0.135 -3.401) 4.578 5.768 ( -3.061 -0.135 3.401) 4.578 13.067 ( 1.523 3.438 -1.432) 4.024 13.067 ( 1.523 3.438 1.432) 4.024 13.164 ( -0.084 -5.180 -1.770) 5.475 13.164 ( -0.084 -5.180 1.770) 5.475 14.176 ( 0.824 -3.749 -0.998) 3.966 14.176 ( 0.824 -3.749 0.998) 3.966 14.516 ( -1.903 9.675 -7.561) 12.425 14.516 ( -1.903 9.675 7.561) 12.425 16.045 ( 0.423 -10.907 -1.293) 10.992 16.045 ( 0.423 -10.907 1.293) 10.992 16.211 ( -0.617 -16.023 -2.032) 16.163 16.211 ( -0.617 -16.023 2.032) 16.163 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.000 10.812 -0.000) 10.812 1.561 ( 0.000 10.812 0.000) 10.812 1.614 ( -0.000 7.955 -0.000) 7.955 1.614 ( 0.000 7.955 0.000) 7.955 1.773 ( 0.000 6.954 0.000) 6.954 1.773 ( 0.000 6.954 0.000) 6.954 1.837 ( -0.000 7.944 0.000) 7.944 1.837 ( 0.000 7.944 0.000) 7.944 2.019 ( 0.000 9.198 0.000) 9.198 2.019 ( 0.000 9.198 0.000) 9.198 2.063 ( 0.000 6.429 -0.000) 6.429 2.063 ( 0.000 6.429 0.000) 6.429 2.483 ( 0.000 4.127 -0.000) 4.127 2.483 ( -0.000 4.127 0.000) 4.127 2.578 ( 0.000 -1.823 0.000) 1.823 2.578 ( 0.000 -1.823 0.000) 1.823 2.744 ( 0.000 6.600 0.000) 6.600 2.744 ( 0.000 6.600 0.000) 6.600 2.828 ( -0.000 -0.383 0.000) 0.383 2.828 ( 0.000 -0.383 0.000) 0.383 2.965 ( 0.000 0.528 0.000) 0.528 2.965 ( 0.000 0.528 0.000) 0.528 2.992 ( -0.000 -3.136 0.000) 3.136 2.992 ( -0.000 -3.136 0.000) 3.136 3.123 ( 0.000 4.924 -0.000) 4.924 3.123 ( 0.000 4.924 0.000) 4.924 3.165 ( 0.000 2.390 0.000) 2.390 3.165 ( -0.000 2.390 0.000) 2.390 3.402 ( 0.000 -0.811 0.000) 0.811 3.402 ( 0.000 -0.811 0.000) 0.811 3.482 ( 0.000 5.486 0.000) 5.486 3.482 ( 0.000 5.486 0.000) 5.486 3.708 ( -0.000 2.980 -0.000) 2.980 3.708 ( 0.000 2.980 0.000) 2.980 3.762 ( -0.000 -1.682 0.000) 1.682 3.762 ( 0.000 -1.682 0.000) 1.682 3.938 ( 0.000 3.673 -0.000) 3.673 3.938 ( -0.000 3.673 0.000) 3.673 3.958 ( -0.000 6.088 -0.000) 6.088 3.958 ( 0.000 6.088 0.000) 6.088 4.154 ( -0.000 -3.931 0.000) 3.931 4.154 ( 0.000 -3.931 0.000) 3.931 4.173 ( -0.000 0.567 -0.000) 0.567 4.173 ( 0.000 0.567 -0.000) 0.567 4.502 ( -0.000 6.782 0.000) 6.782 4.502 ( 0.000 6.782 0.000) 6.782 4.576 ( 0.000 5.754 0.000) 5.754 4.576 ( 0.000 5.754 0.000) 5.754 4.632 ( 0.000 4.807 0.000) 4.807 4.632 ( 0.000 4.807 0.000) 4.807 4.652 ( 0.000 4.422 0.000) 4.422 4.652 ( 0.000 4.422 0.000) 4.422 4.900 ( 0.000 1.920 -0.000) 1.920 4.900 ( -0.000 1.920 0.000) 1.920 4.918 ( -0.000 1.064 -0.000) 1.064 4.918 ( 0.000 1.064 0.000) 1.064 4.949 ( 0.000 4.794 0.000) 4.794 4.949 ( 0.000 4.794 0.000) 4.794 5.048 ( 0.000 2.125 0.000) 2.125 5.048 ( 0.000 2.125 0.000) 2.125 5.137 ( 0.000 -1.924 -0.000) 1.924 5.137 ( 0.000 -1.924 0.000) 1.924 5.261 ( 0.000 0.006 0.000) 0.006 5.261 ( 0.000 0.006 0.000) 0.006 5.378 ( 0.000 2.213 0.000) 2.213 5.378 ( 0.000 2.213 0.000) 2.213 5.446 ( 0.000 -1.728 0.000) 1.728 5.446 ( 0.000 -1.728 0.000) 1.728 5.587 ( 0.000 -3.103 0.000) 3.103 5.587 ( -0.000 -3.103 0.000) 3.103 5.717 ( 0.000 0.917 0.000) 0.917 5.717 ( 0.000 0.917 0.000) 0.917 13.088 ( 0.000 2.710 -0.000) 2.710 13.088 ( 0.000 2.710 0.000) 2.710 13.162 ( 0.000 -4.992 0.000) 4.992 13.162 ( 0.000 -4.992 0.000) 4.992 14.188 ( 0.000 -2.358 0.000) 2.358 14.188 ( 0.000 -2.358 0.000) 2.358 14.491 ( 0.000 8.750 0.000) 8.750 14.491 ( 0.000 8.750 0.000) 8.750 16.051 ( 0.000 -11.320 0.000) 11.320 16.051 ( 0.000 -11.320 0.000) 11.320 16.203 ( 0.000 -15.516 0.000) 15.516 16.203 ( 0.000 -15.516 0.000) 15.516 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 0.000 9.700 -1.748) 9.857 1.735 ( 0.000 9.700 1.748) 9.857 1.856 ( 0.000 3.754 -1.258) 3.959 1.856 ( 0.000 3.754 1.258) 3.959 1.959 ( 0.000 4.250 -1.741) 4.593 1.959 ( 0.000 4.250 1.741) 4.593 2.039 ( 0.000 9.251 -2.079) 9.482 2.039 ( 0.000 9.251 2.079) 9.482 2.155 ( 0.000 3.335 -1.019) 3.487 2.155 ( 0.000 3.335 1.019) 3.487 2.203 ( 0.000 3.626 -0.496) 3.660 2.203 ( 0.000 3.626 0.496) 3.660 2.301 ( 0.000 1.586 -1.157) 1.963 2.301 ( 0.000 1.586 1.157) 1.963 2.520 ( 0.000 -0.772 -1.330) 1.537 2.520 ( 0.000 -0.772 1.330) 1.537 2.743 ( 0.000 0.392 -4.326) 4.344 2.743 ( 0.000 0.392 4.326) 4.344 2.805 ( 0.000 -1.555 -0.249) 1.574 2.805 ( 0.000 -1.555 0.249) 1.574 2.905 ( 0.000 -6.064 -1.117) 6.166 2.905 ( 0.000 -6.064 1.117) 6.166 2.979 ( 0.000 -2.891 -2.463) 3.797 2.979 ( 0.000 -2.891 2.463) 3.797 3.215 ( 0.000 2.766 -0.549) 2.820 3.215 ( 0.000 2.766 0.549) 2.820 3.295 ( 0.000 -0.424 -0.459) 0.625 3.295 ( 0.000 -0.424 0.459) 0.625 3.413 ( 0.000 4.724 -2.293) 5.252 3.413 ( 0.000 4.724 2.293) 5.252 3.585 ( 0.000 0.768 -1.251) 1.469 3.585 ( 0.000 0.768 1.251) 1.469 3.630 ( 0.000 2.048 -0.106) 2.050 3.630 ( 0.000 2.048 0.106) 2.050 3.834 ( 0.000 -0.294 -1.232) 1.266 3.834 ( 0.000 -0.294 1.232) 1.266 3.859 ( 0.000 3.389 -2.608) 4.276 3.859 ( 0.000 3.389 2.608) 4.276 4.015 ( 0.000 2.855 -4.314) 5.173 4.015 ( 0.000 2.855 4.314) 5.173 4.233 ( 0.000 3.604 -0.937) 3.723 4.233 ( 0.000 3.604 0.937) 3.723 4.325 ( 0.000 0.235 -1.420) 1.439 4.325 ( 0.000 0.235 1.420) 1.439 4.548 ( 0.000 2.347 -2.726) 3.597 4.548 ( 0.000 2.347 2.726) 3.597 4.662 ( 0.000 3.037 -1.773) 3.516 4.662 ( 0.000 3.037 1.773) 3.516 4.736 ( 0.000 4.794 -0.264) 4.801 4.736 ( 0.000 4.794 0.264) 4.801 4.761 ( 0.000 2.490 -1.950) 3.163 4.761 ( 0.000 2.490 1.950) 3.163 4.803 ( 0.000 0.541 -1.128) 1.251 4.803 ( 0.000 0.541 1.128) 1.251 4.972 ( 0.000 0.077 -3.712) 3.713 4.972 ( 0.000 0.077 3.712) 3.713 5.012 ( 0.000 4.034 -1.775) 4.408 5.012 ( 0.000 4.034 1.775) 4.408 5.049 ( 0.000 3.554 -1.383) 3.814 5.049 ( 0.000 3.554 1.383) 3.814 5.223 ( 0.000 0.046 -2.024) 2.024 5.223 ( 0.000 0.046 2.024) 2.024 5.286 ( 0.000 0.356 -0.713) 0.797 5.286 ( 0.000 0.356 0.713) 0.797 5.372 ( 0.000 1.049 -0.030) 1.049 5.372 ( 0.000 1.049 0.030) 1.049 5.441 ( 0.000 -0.210 -0.159) 0.263 5.441 ( 0.000 -0.210 0.159) 0.263 5.491 ( 0.000 1.584 -1.123) 1.941 5.491 ( 0.000 1.584 1.123) 1.941 5.766 ( 0.000 -3.118 -3.379) 4.598 5.766 ( 0.000 -3.118 3.379) 4.598 13.054 ( 0.000 -2.989 -0.467) 3.025 13.054 ( 0.000 -2.989 0.467) 3.025 13.092 ( 0.000 -1.728 -0.178) 1.737 13.092 ( 0.000 -1.728 0.178) 1.737 14.158 ( 0.000 3.862 -2.164) 4.427 14.158 ( 0.000 3.862 2.164) 4.427 14.690 ( 0.000 4.442 -10.249) 11.170 14.690 ( 0.000 4.442 10.249) 11.170 15.856 ( 0.000 -7.905 -0.208) 7.908 15.856 ( 0.000 -7.905 0.208) 7.908 15.926 ( 0.000 -12.649 -1.226) 12.709 15.926 ( 0.000 -12.649 1.226) 12.709 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 0.480 9.387 -1.505) 9.519 1.739 ( 0.480 9.387 1.505) 9.519 1.829 ( -3.192 4.483 -0.389) 5.517 1.829 ( -3.192 4.483 0.389) 5.517 1.922 ( -3.334 5.568 -0.865) 6.547 1.922 ( -3.334 5.568 0.865) 6.547 1.981 ( -0.592 7.390 -3.439) 8.173 1.981 ( -0.592 7.390 3.439) 8.173 2.152 ( -0.188 3.777 -1.191) 3.965 2.152 ( -0.188 3.777 1.191) 3.965 2.187 ( -1.736 3.196 -2.228) 4.266 2.187 ( -1.736 3.196 2.228) 4.266 2.447 ( 9.432 2.741 -2.433) 10.119 2.447 ( 9.432 2.741 2.433) 10.119 2.533 ( 1.103 -0.542 -1.334) 1.814 2.533 ( 1.103 -0.542 1.334) 1.814 2.761 ( 1.427 -0.283 -2.202) 2.639 2.761 ( 1.427 -0.283 2.202) 2.639 2.807 ( 0.194 -1.713 -2.212) 2.805 2.807 ( 0.194 -1.713 2.212) 2.805 2.900 ( -0.012 -4.963 -1.573) 5.207 2.900 ( -0.012 -4.963 1.573) 5.207 2.980 ( -0.598 -2.248 -2.266) 3.248 2.980 ( -0.598 -2.248 2.266) 3.248 3.190 ( -1.878 2.063 -1.404) 3.123 3.190 ( -1.878 2.063 1.404) 3.123 3.251 ( -3.533 0.269 -2.081) 4.109 3.251 ( -3.533 0.269 2.081) 4.109 3.433 ( 1.226 4.365 -1.872) 4.906 3.433 ( 1.226 4.365 1.872) 4.906 3.575 ( -0.585 1.789 -2.445) 3.085 3.575 ( -0.585 1.789 2.445) 3.085 3.658 ( 3.023 0.554 -2.752) 4.125 3.658 ( 3.023 0.554 2.752) 4.125 3.824 ( -2.200 1.693 -1.568) 3.188 3.824 ( -2.200 1.693 1.568) 3.188 3.902 ( 4.632 1.228 -1.900) 5.155 3.902 ( 4.632 1.228 1.900) 5.155 4.031 ( 1.545 2.933 -3.603) 4.896 4.031 ( 1.545 2.933 3.603) 4.896 4.179 ( -4.704 1.210 -1.066) 4.973 4.179 ( -4.704 1.210 1.066) 4.973 4.240 ( -6.152 -0.866 -1.894) 6.495 4.240 ( -6.152 -0.866 1.894) 6.495 4.587 ( 2.369 4.716 -1.832) 5.586 4.587 ( 2.369 4.716 1.832) 5.586 4.686 ( 1.300 3.030 -1.881) 3.796 4.686 ( 1.300 3.030 1.881) 3.796 4.720 ( -0.869 4.716 -0.649) 4.839 4.720 ( -0.869 4.716 0.649) 4.839 4.749 ( -0.535 3.764 -1.284) 4.013 4.749 ( -0.535 3.764 1.284) 4.013 4.846 ( 3.486 -0.334 -1.320) 3.742 4.846 ( 3.486 -0.334 1.320) 3.742 4.968 ( -1.075 1.166 -2.731) 3.158 4.968 ( -1.075 1.166 2.731) 3.158 5.037 ( 2.128 1.835 -2.564) 3.804 5.037 ( 2.128 1.835 2.564) 3.804 5.054 ( 1.013 5.067 -0.398) 5.183 5.054 ( 1.013 5.067 0.398) 5.183 5.187 ( -2.983 0.391 -3.135) 4.345 5.187 ( -2.983 0.391 3.135) 4.345 5.283 ( -0.550 1.072 -0.305) 1.243 5.283 ( -0.550 1.072 0.305) 1.243 5.390 ( 1.500 0.525 -0.680) 1.729 5.390 ( 1.500 0.525 0.680) 1.729 5.436 ( -0.515 0.212 -0.071) 0.561 5.436 ( -0.515 0.212 0.071) 0.561 5.511 ( 1.793 -0.048 -2.239) 2.869 5.511 ( 1.793 -0.048 2.239) 2.869 5.741 ( -2.199 -2.693 -2.900) 4.528 5.741 ( -2.199 -2.693 2.900) 4.528 13.059 ( 0.383 -3.506 -0.324) 3.541 13.059 ( 0.383 -3.506 0.324) 3.541 13.094 ( 0.140 -1.686 -0.140) 1.698 13.094 ( 0.140 -1.686 0.140) 1.698 14.190 ( 2.670 4.918 -2.485) 6.123 14.190 ( 2.670 4.918 2.485) 6.123 14.655 ( -2.943 3.786 -7.997) 9.324 14.655 ( -2.943 3.786 7.997) 9.324 15.857 ( 0.067 -8.017 -0.181) 8.020 15.857 ( 0.067 -8.017 0.181) 8.020 15.924 ( -0.155 -12.478 -0.896) 12.511 15.924 ( -0.155 -12.478 0.896) 12.511 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -0.000 6.676 0.000) 6.676 1.760 ( 0.000 6.676 0.000) 6.676 1.764 ( -0.000 9.044 -0.000) 9.044 1.764 ( 0.000 9.044 -0.000) 9.044 1.895 ( 0.000 5.497 -0.000) 5.497 1.895 ( 0.000 5.497 0.000) 5.497 1.980 ( -0.000 5.879 0.000) 5.879 1.980 ( 0.000 5.879 0.000) 5.879 2.153 ( 0.000 4.053 -0.000) 4.053 2.153 ( 0.000 4.053 0.000) 4.053 2.161 ( 0.000 3.159 -0.000) 3.159 2.161 ( 0.000 3.159 0.000) 3.159 2.541 ( 0.000 -0.608 -0.000) 0.608 2.541 ( 0.000 -0.608 0.000) 0.608 2.564 ( 0.000 4.258 0.000) 4.258 2.564 ( 0.000 4.258 0.000) 4.258 2.790 ( -0.000 -3.052 0.000) 3.052 2.790 ( 0.000 -3.052 0.000) 3.052 2.806 ( -0.000 -0.122 -0.000) 0.122 2.806 ( -0.000 -0.122 0.000) 0.122 2.917 ( -0.000 -3.956 0.000) 3.956 2.917 ( 0.000 -3.956 0.000) 3.956 2.945 ( -0.000 -2.109 0.000) 2.109 2.945 ( 0.000 -2.109 0.000) 2.109 3.172 ( 0.000 1.077 -0.000) 1.077 3.172 ( 0.000 1.077 0.000) 1.077 3.200 ( -0.000 1.118 -0.000) 1.118 3.200 ( 0.000 1.118 0.000) 1.118 3.446 ( 0.000 4.145 -0.000) 4.145 3.446 ( 0.000 4.145 0.000) 4.145 3.568 ( 0.000 2.372 0.000) 2.372 3.568 ( 0.000 2.372 0.000) 2.372 3.738 ( -0.000 -0.352 -0.000) 0.352 3.738 ( 0.000 -0.352 -0.000) 0.352 3.758 ( -0.000 1.950 0.000) 1.950 3.758 ( 0.000 1.950 0.000) 1.950 3.991 ( 0.000 2.014 0.000) 2.014 3.991 ( -0.000 2.014 0.000) 2.014 4.047 ( -0.000 2.735 -0.000) 2.735 4.047 ( 0.000 2.735 0.000) 2.735 4.105 ( 0.000 -1.154 0.000) 1.154 4.105 ( 0.000 -1.154 0.000) 1.154 4.156 ( -0.000 -1.903 -0.000) 1.903 4.156 ( 0.000 -1.903 -0.000) 1.903 4.615 ( 0.000 5.125 -0.000) 5.125 4.615 ( 0.000 5.125 0.000) 5.125 4.686 ( -0.000 4.970 -0.000) 4.970 4.686 ( -0.000 4.970 0.000) 4.970 4.724 ( 0.000 3.180 -0.000) 3.180 4.724 ( 0.000 3.180 0.000) 3.180 4.741 ( 0.000 5.058 0.000) 5.058 4.741 ( 0.000 5.058 0.000) 5.058 4.921 ( 0.000 0.468 -0.000) 0.468 4.921 ( 0.000 0.468 0.000) 0.468 4.922 ( -0.000 -0.079 -0.000) 0.079 4.922 ( -0.000 -0.079 0.000) 0.079 5.055 ( -0.000 4.669 0.000) 4.669 5.055 ( 0.000 4.669 0.000) 4.669 5.095 ( 0.000 1.862 0.000) 1.862 5.095 ( 0.000 1.862 0.000) 1.862 5.133 ( -0.000 1.805 -0.000) 1.805 5.133 ( 0.000 1.805 0.000) 1.805 5.274 ( 0.000 1.250 0.000) 1.250 5.274 ( -0.000 1.250 0.000) 1.250 5.418 ( -0.000 1.817 0.000) 1.817 5.418 ( 0.000 1.817 -0.000) 1.817 5.419 ( -0.000 -1.077 -0.000) 1.077 5.419 ( 0.000 -1.077 0.000) 1.077 5.539 ( -0.000 -1.785 0.000) 1.785 5.539 ( 0.000 -1.785 0.000) 1.785 5.708 ( 0.000 -1.940 0.000) 1.940 5.708 ( 0.000 -1.940 0.000) 1.940 13.063 ( 0.000 -4.050 0.000) 4.050 13.063 ( 0.000 -4.050 0.000) 4.050 13.096 ( 0.000 -1.615 0.000) 1.615 13.096 ( 0.000 -1.615 0.000) 1.615 14.228 ( 0.000 6.299 0.000) 6.299 14.228 ( 0.000 6.299 0.000) 6.299 14.613 ( 0.000 2.806 0.000) 2.806 14.613 ( 0.000 2.806 0.000) 2.806 15.858 ( 0.000 -8.138 0.000) 8.138 15.858 ( 0.000 -8.138 0.000) 8.138 15.922 ( 0.000 -12.299 0.000) 12.299 15.922 ( 0.000 -12.299 0.000) 12.299 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.000 3.527 -1.138) 3.706 1.869 ( 0.000 3.527 1.138) 3.706 1.883 ( 0.000 0.209 -0.405) 0.456 1.883 ( 0.000 0.209 0.405) 0.456 2.040 ( 0.000 3.148 -0.927) 3.282 2.040 ( 0.000 3.148 0.927) 3.282 2.153 ( 0.000 0.381 -2.133) 2.167 2.153 ( 0.000 0.381 2.133) 2.167 2.201 ( 0.000 3.853 -1.420) 4.106 2.201 ( 0.000 3.853 1.420) 4.106 2.248 ( 0.000 -0.314 -1.105) 1.148 2.248 ( 0.000 -0.314 1.105) 1.148 2.340 ( 0.000 2.140 -1.205) 2.456 2.340 ( 0.000 2.140 1.205) 2.456 2.529 ( 0.000 1.077 -0.404) 1.150 2.529 ( 0.000 1.077 0.404) 1.150 2.733 ( 0.000 -0.896 -2.483) 2.640 2.733 ( 0.000 -0.896 2.483) 2.640 2.763 ( 0.000 -2.514 -0.775) 2.631 2.763 ( 0.000 -2.514 0.775) 2.631 2.821 ( 0.000 -1.407 -0.382) 1.458 2.821 ( 0.000 -1.407 0.382) 1.458 2.921 ( 0.000 -2.172 -1.047) 2.411 2.921 ( 0.000 -2.172 1.047) 2.411 3.244 ( 0.000 0.451 -0.603) 0.753 3.244 ( 0.000 0.451 0.603) 0.753 3.285 ( 0.000 -0.113 -0.561) 0.572 3.285 ( 0.000 -0.113 0.561) 0.572 3.512 ( 0.000 4.224 -2.573) 4.946 3.512 ( 0.000 4.224 2.573) 4.946 3.595 ( 0.000 0.061 -3.232) 3.232 3.595 ( 0.000 0.061 3.232) 3.232 3.633 ( 0.000 -1.235 -1.019) 1.601 3.633 ( 0.000 -1.235 1.019) 1.601 3.813 ( 0.000 -1.052 -0.541) 1.183 3.813 ( 0.000 -1.052 0.541) 1.183 3.945 ( 0.000 4.326 -0.166) 4.329 3.945 ( 0.000 4.326 0.166) 4.329 4.023 ( 0.000 -1.788 -2.605) 3.159 4.023 ( 0.000 -1.788 2.605) 3.159 4.291 ( 0.000 1.815 -0.763) 1.969 4.291 ( 0.000 1.815 0.763) 1.969 4.330 ( 0.000 0.124 -0.484) 0.500 4.330 ( 0.000 0.124 0.484) 0.500 4.594 ( 0.000 1.834 -0.646) 1.945 4.594 ( 0.000 1.834 0.646) 1.945 4.714 ( 0.000 2.119 -0.813) 2.270 4.714 ( 0.000 2.119 0.813) 2.270 4.783 ( 0.000 -0.532 -0.166) 0.557 4.783 ( 0.000 -0.532 0.166) 0.557 4.796 ( 0.000 1.383 -0.287) 1.412 4.796 ( 0.000 1.383 0.287) 1.412 4.805 ( 0.000 0.248 -0.485) 0.545 4.805 ( 0.000 0.248 0.485) 0.545 4.974 ( 0.000 0.039 -1.318) 1.318 4.974 ( 0.000 0.039 1.318) 1.318 5.077 ( 0.000 1.682 -0.318) 1.712 5.077 ( 0.000 1.682 0.318) 1.712 5.119 ( 0.000 3.666 -0.313) 3.679 5.119 ( 0.000 3.666 0.313) 3.679 5.194 ( 0.000 -2.311 -0.325) 2.334 5.194 ( 0.000 -2.311 0.325) 2.334 5.280 ( 0.000 -0.744 -0.041) 0.745 5.280 ( 0.000 -0.744 0.041) 0.745 5.394 ( 0.000 0.439 -0.327) 0.547 5.394 ( 0.000 0.439 0.327) 0.547 5.437 ( 0.000 0.029 -0.804) 0.805 5.437 ( 0.000 0.029 0.804) 0.805 5.568 ( 0.000 5.685 -0.357) 5.697 5.568 ( 0.000 5.685 0.357) 5.697 5.682 ( 0.000 -5.300 -2.002) 5.666 5.682 ( 0.000 -5.300 2.002) 5.666 13.018 ( 0.000 -0.125 -0.044) 0.132 13.018 ( 0.000 -0.125 0.044) 0.132 13.047 ( 0.000 -2.413 -0.186) 2.421 13.047 ( 0.000 -2.413 0.186) 2.421 14.267 ( 0.000 4.864 -1.828) 5.196 14.267 ( 0.000 4.864 1.828) 5.196 14.719 ( 0.000 -0.631 -5.279) 5.316 14.719 ( 0.000 -0.631 5.279) 5.316 15.741 ( 0.000 -3.393 -0.470) 3.425 15.741 ( 0.000 -3.393 0.470) 3.425 15.750 ( 0.000 -4.558 -0.146) 4.561 15.750 ( 0.000 -4.558 0.146) 4.561 ======================= Grid point 192 (62/63) ======================= q-point: ( 0.25 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -0.089 3.458 -0.622) 3.515 1.868 ( -0.089 3.458 0.622) 3.515 1.885 ( 0.155 1.276 -1.082) 1.680 1.885 ( 0.155 1.276 1.082) 1.680 2.017 ( -2.059 3.483 -1.764) 4.414 2.017 ( -2.059 3.483 1.764) 4.414 2.082 ( -4.011 2.091 -3.234) 5.561 2.082 ( -4.011 2.091 3.234) 5.561 2.192 ( -0.156 0.706 -1.540) 1.702 2.192 ( -0.156 0.706 1.541) 1.702 2.211 ( -1.561 0.173 -1.487) 2.163 2.211 ( -1.561 0.173 1.487) 2.163 2.495 ( 9.242 1.613 -0.884) 9.424 2.495 ( 9.242 1.613 0.884) 9.424 2.556 ( 2.380 1.966 -0.376) 3.110 2.556 ( 2.380 1.966 0.376) 3.110 2.745 ( 0.066 -0.816 -0.773) 1.126 2.745 ( 0.066 -0.816 0.773) 1.126 2.758 ( 0.369 -2.532 -1.280) 2.861 2.758 ( 0.369 -2.532 1.280) 2.861 2.825 ( 0.687 -1.782 -0.575) 1.995 2.825 ( 0.687 -1.782 0.575) 1.995 2.933 ( 0.254 -1.843 -1.224) 2.227 2.933 ( 0.254 -1.843 1.224) 2.227 3.211 ( -2.552 0.336 -0.370) 2.600 3.211 ( -2.552 0.336 0.370) 2.600 3.255 ( -2.602 0.228 -0.839) 2.744 3.255 ( -2.602 0.228 0.839) 2.744 3.523 ( 0.608 3.962 -2.205) 4.575 3.523 ( 0.608 3.962 2.205) 4.575 3.585 ( -0.641 -0.566 -2.597) 2.734 3.585 ( -0.641 -0.566 2.597) 2.734 3.656 ( 3.013 -0.693 -1.442) 3.411 3.656 ( 3.013 -0.693 1.442) 3.411 3.828 ( -0.330 -0.561 -0.702) 0.957 3.828 ( -0.330 -0.561 0.702) 0.957 3.956 ( 2.043 3.250 -0.189) 3.844 3.956 ( 2.043 3.250 0.189) 3.844 4.041 ( 1.885 -1.497 -2.353) 3.367 4.041 ( 1.885 -1.497 2.353) 3.367 4.205 ( -7.309 1.406 -0.853) 7.492 4.205 ( -7.309 1.406 0.853) 7.492 4.226 ( -6.843 -0.748 -1.033) 6.961 4.226 ( -6.843 -0.748 1.033) 6.961 4.677 ( 4.148 3.689 -0.872) 5.620 4.677 ( 4.148 3.689 0.872) 5.620 4.732 ( 1.503 1.377 -1.181) 2.356 4.732 ( 1.503 1.377 1.181) 2.356 4.780 ( -0.070 1.470 -0.294) 1.500 4.780 ( -0.070 1.470 0.294) 1.500 4.801 ( 0.135 1.002 -0.180) 1.027 4.801 ( 0.135 1.002 0.180) 1.027 4.825 ( 2.875 -1.110 -0.588) 3.137 4.825 ( 2.875 -1.110 0.588) 3.137 4.982 ( -0.616 0.219 -1.329) 1.481 4.982 ( -0.616 0.219 1.329) 1.481 5.068 ( 0.332 1.039 -0.846) 1.380 5.068 ( 0.332 1.039 0.846) 1.380 5.141 ( 0.046 2.572 -2.128) 3.339 5.141 ( 0.046 2.572 2.128) 3.339 5.184 ( 0.842 0.276 -3.501) 3.611 5.184 ( 0.842 0.276 3.501) 3.611 5.289 ( 0.396 -0.778 -0.245) 0.907 5.289 ( 0.396 -0.778 0.245) 0.907 5.395 ( 0.228 0.173 -0.328) 0.435 5.395 ( 0.228 0.173 0.328) 0.435 5.432 ( -0.600 -0.506 -0.945) 1.229 5.432 ( -0.600 -0.506 0.945) 1.229 5.562 ( -0.391 4.895 -0.363) 4.924 5.562 ( -0.391 4.895 0.363) 4.924 5.664 ( -1.403 -4.848 -1.605) 5.296 5.664 ( -1.403 -4.848 1.605) 5.296 13.019 ( 0.076 -0.170 -0.063) 0.197 13.019 ( 0.076 -0.170 0.063) 0.197 13.047 ( 0.031 -2.475 -0.137) 2.479 13.047 ( 0.031 -2.475 0.137) 2.479 14.322 ( 4.929 6.079 -2.321) 8.163 14.322 ( 4.929 6.079 2.321) 8.163 14.664 ( -4.885 -1.781 -4.631) 6.963 14.664 ( -4.885 -1.781 4.631) 6.963 15.741 ( 0.010 -3.334 -0.343) 3.351 15.741 ( 0.010 -3.334 0.343) 3.351 15.750 ( -0.019 -4.583 -0.110) 4.585 15.750 ( -0.019 -4.583 0.110) 4.585 ======================= Grid point 194 (63/63) ======================= q-point: (-0.50 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.000 3.825 0.000) 3.825 1.867 ( 0.000 3.825 0.000) 3.825 1.886 ( 0.000 2.589 -0.000) 2.589 1.886 ( 0.000 2.589 0.000) 2.589 1.990 ( 0.000 4.079 -0.000) 4.079 1.990 ( 0.000 4.079 0.000) 4.079 2.040 ( -0.000 -0.196 -0.000) 0.196 2.040 ( 0.000 -0.196 0.000) 0.196 2.193 ( -0.000 0.659 -0.000) 0.659 2.193 ( -0.000 0.659 0.001) 0.659 2.193 ( 0.000 0.701 -0.001) 0.701 2.193 ( -0.000 0.701 0.000) 0.701 2.572 ( 0.000 3.268 0.000) 3.268 2.572 ( 0.000 3.268 0.000) 3.268 2.622 ( 0.000 0.053 0.000) 0.053 2.622 ( 0.000 0.053 0.000) 0.053 2.740 ( 0.000 -0.628 0.000) 0.628 2.740 ( 0.000 -0.628 0.000) 0.628 2.770 ( -0.000 -2.576 -0.000) 2.576 2.770 ( 0.000 -2.576 0.000) 2.576 2.865 ( -0.000 -0.535 0.000) 0.535 2.865 ( 0.000 -0.535 0.000) 0.535 2.895 ( -0.000 -2.715 0.000) 2.715 2.895 ( 0.000 -2.715 0.000) 2.715 3.193 ( 0.000 1.066 -0.000) 1.066 3.193 ( 0.000 1.066 0.000) 1.066 3.208 ( -0.000 -0.294 0.000) 0.294 3.208 ( -0.000 -0.294 0.000) 0.294 3.528 ( -0.000 3.707 -0.000) 3.707 3.528 ( 0.000 3.707 0.000) 3.707 3.578 ( 0.000 -1.136 -0.000) 1.136 3.578 ( 0.000 -1.136 0.000) 1.136 3.746 ( -0.000 0.962 -0.000) 0.962 3.746 ( 0.000 0.962 0.000) 0.962 3.767 ( 0.000 -0.810 0.000) 0.810 3.767 ( 0.000 -0.810 0.000) 0.810 4.034 ( -0.000 2.272 0.000) 2.272 4.034 ( 0.000 2.272 0.000) 2.272 4.067 ( -0.000 -0.617 0.000) 0.617 4.067 ( 0.000 -0.617 0.000) 0.617 4.099 ( 0.000 0.348 -0.000) 0.348 4.099 ( 0.000 0.348 0.000) 0.348 4.117 ( 0.000 -1.599 -0.000) 1.599 4.117 ( -0.000 -1.599 0.000) 1.599 4.709 ( 0.000 4.104 -0.000) 4.104 4.709 ( 0.000 4.104 0.000) 4.104 4.750 ( 0.000 0.662 0.000) 0.662 4.750 ( 0.000 0.662 0.000) 0.662 4.781 ( 0.000 2.547 0.000) 2.547 4.781 ( 0.000 2.547 0.000) 2.547 4.802 ( 0.000 0.911 0.000) 0.911 4.802 ( 0.000 0.911 0.000) 0.911 4.918 ( -0.000 -0.189 -0.000) 0.189 4.918 ( 0.000 -0.189 -0.000) 0.189 4.921 ( -0.000 -0.350 0.000) 0.350 4.921 ( 0.000 -0.350 0.000) 0.350 5.098 ( 0.000 0.692 -0.000) 0.692 5.098 ( 0.000 0.692 0.000) 0.692 5.109 ( -0.000 -0.264 -0.000) 0.264 5.109 ( 0.000 -0.264 0.000) 0.264 5.219 ( 0.000 5.314 -0.000) 5.314 5.219 ( 0.000 5.314 0.000) 5.314 5.287 ( 0.000 -0.889 0.000) 0.889 5.287 ( -0.000 -0.889 0.000) 0.889 5.404 ( -0.000 -0.355 -0.000) 0.355 5.404 ( 0.000 -0.355 0.000) 0.355 5.417 ( 0.000 -1.640 0.000) 1.640 5.417 ( -0.000 -1.640 0.000) 1.640 5.558 ( 0.000 3.887 0.000) 3.887 5.558 ( 0.000 3.887 0.000) 3.887 5.645 ( 0.000 -4.175 0.000) 4.175 5.645 ( 0.000 -4.175 0.000) 4.175 13.020 ( 0.000 -0.212 0.000) 0.212 13.020 ( 0.000 -0.212 0.000) 0.212 13.048 ( 0.000 -2.539 0.000) 2.539 13.048 ( 0.000 -2.539 0.000) 2.539 14.405 ( -0.000 10.418 0.000) 10.418 14.405 ( 0.000 10.418 0.000) 10.418 14.581 ( 0.000 -6.055 0.000) 6.055 14.581 ( 0.000 -6.055 0.000) 6.055 15.741 ( 0.000 -3.272 0.000) 3.272 15.741 ( 0.000 -3.272 0.000) 3.272 15.749 ( 0.000 -4.612 -0.000) 4.612 15.749 ( 0.000 -4.612 0.000) 4.612 =================== 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 3/17472 10.0 246.456 358.485 367.743 0.000 0.000 -0.000 3/17472 20.0 46.338 106.254 57.585 0.000 0.000 -0.000 3/17472 30.0 18.705 48.156 21.383 0.000 0.000 -0.000 3/17472 40.0 10.642 28.652 11.655 0.000 0.000 -0.000 3/17472 50.0 7.224 19.963 7.705 0.000 0.000 -0.000 3/17472 60.0 5.438 15.307 5.698 0.000 0.000 -0.000 3/17472 70.0 4.368 12.469 4.521 0.000 0.000 -0.000 3/17472 80.0 3.662 10.573 3.756 0.000 0.000 -0.000 3/17472 90.0 3.164 9.217 3.222 0.000 0.000 -0.000 3/17472 100.0 2.794 8.197 2.828 0.000 0.000 -0.000 3/17472 110.0 2.507 7.401 2.526 0.000 0.000 -0.000 3/17472 120.0 2.278 6.760 2.286 0.000 0.000 -0.000 3/17472 130.0 2.091 6.232 2.091 0.000 0.000 -0.000 3/17472 140.0 1.935 5.788 1.929 0.000 0.000 -0.000 3/17472 150.0 1.802 5.408 1.792 0.000 0.000 0.000 3/17472 160.0 1.688 5.080 1.674 0.000 0.000 0.000 3/17472 170.0 1.588 4.792 1.572 0.000 0.000 0.000 3/17472 180.0 1.500 4.537 1.482 0.000 0.000 0.000 3/17472 190.0 1.422 4.310 1.402 0.000 0.000 0.000 3/17472 200.0 1.353 4.105 1.332 0.000 0.000 0.000 3/17472 210.0 1.290 3.920 1.268 0.000 0.000 0.000 3/17472 220.0 1.233 3.752 1.210 0.000 0.000 0.000 3/17472 230.0 1.180 3.599 1.157 0.000 0.000 0.000 3/17472 240.0 1.133 3.457 1.109 0.000 0.000 0.000 3/17472 250.0 1.089 3.327 1.065 0.000 0.000 0.000 3/17472 260.0 1.048 3.206 1.025 0.000 0.000 0.000 3/17472 270.0 1.011 3.095 0.987 0.000 0.000 0.000 3/17472 280.0 0.976 2.990 0.952 0.000 0.000 0.000 3/17472 290.0 0.944 2.893 0.920 0.000 0.000 0.000 3/17472 300.0 0.913 2.802 0.890 0.000 0.000 0.000 3/17472 310.0 0.885 2.716 0.862 0.000 0.000 0.000 3/17472 320.0 0.858 2.636 0.835 0.000 0.000 0.000 3/17472 330.0 0.833 2.560 0.810 0.000 0.000 0.000 3/17472 340.0 0.809 2.489 0.787 0.000 0.000 0.000 3/17472 350.0 0.787 2.421 0.765 0.000 0.000 0.000 3/17472 360.0 0.766 2.357 0.744 0.000 0.000 0.000 3/17472 370.0 0.746 2.296 0.724 0.000 0.000 0.000 3/17472 380.0 0.727 2.238 0.705 0.000 0.000 0.000 3/17472 390.0 0.708 2.184 0.687 0.000 0.000 0.000 3/17472 400.0 0.691 2.131 0.670 0.000 0.000 0.000 3/17472 410.0 0.675 2.082 0.654 0.000 0.000 0.000 3/17472 420.0 0.659 2.034 0.639 0.000 0.000 0.000 3/17472 430.0 0.644 1.989 0.624 0.000 0.000 0.000 3/17472 440.0 0.630 1.945 0.610 0.000 0.000 0.000 3/17472 450.0 0.616 1.904 0.597 0.000 0.000 0.000 3/17472 460.0 0.603 1.864 0.584 0.000 0.000 0.000 3/17472 470.0 0.591 1.826 0.572 0.000 0.000 0.000 3/17472 480.0 0.579 1.789 0.560 0.000 0.000 0.000 3/17472 490.0 0.567 1.754 0.549 0.000 0.000 0.000 3/17472 500.0 0.556 1.720 0.538 0.000 0.000 0.000 3/17472 510.0 0.546 1.687 0.528 0.000 0.000 0.000 3/17472 520.0 0.535 1.656 0.518 0.000 0.000 0.000 3/17472 530.0 0.525 1.625 0.508 0.000 0.000 0.000 3/17472 540.0 0.516 1.596 0.499 0.000 0.000 0.000 3/17472 550.0 0.507 1.568 0.490 0.000 0.000 0.000 3/17472 560.0 0.498 1.541 0.481 0.000 0.000 0.000 3/17472 570.0 0.489 1.515 0.473 0.000 0.000 0.000 3/17472 580.0 0.481 1.489 0.465 0.000 0.000 0.000 3/17472 590.0 0.473 1.465 0.457 0.000 0.000 0.000 3/17472 600.0 0.465 1.441 0.449 0.000 0.000 0.000 3/17472 610.0 0.458 1.418 0.442 0.000 0.000 0.000 3/17472 620.0 0.451 1.396 0.435 0.000 0.000 0.000 3/17472 630.0 0.444 1.374 0.428 0.000 0.000 0.000 3/17472 640.0 0.437 1.353 0.422 0.000 0.000 0.000 3/17472 650.0 0.430 1.333 0.415 0.000 0.000 0.000 3/17472 660.0 0.424 1.313 0.409 0.000 0.000 0.000 3/17472 670.0 0.418 1.294 0.403 0.000 0.000 0.000 3/17472 680.0 0.412 1.275 0.397 0.000 0.000 0.000 3/17472 690.0 0.406 1.257 0.391 0.000 0.000 0.000 3/17472 700.0 0.400 1.240 0.386 0.000 0.000 0.000 3/17472 710.0 0.394 1.222 0.380 0.000 0.000 0.000 3/17472 720.0 0.389 1.206 0.375 0.000 0.000 0.000 3/17472 730.0 0.384 1.190 0.370 0.000 0.000 0.000 3/17472 740.0 0.379 1.174 0.365 0.000 0.000 0.000 3/17472 750.0 0.374 1.159 0.360 0.000 0.000 0.000 3/17472 760.0 0.369 1.144 0.356 0.000 0.000 0.000 3/17472 770.0 0.364 1.129 0.351 0.000 0.000 0.000 3/17472 780.0 0.359 1.115 0.347 0.000 0.000 0.000 3/17472 790.0 0.355 1.101 0.342 0.000 0.000 0.000 3/17472 800.0 0.351 1.087 0.338 0.000 0.000 0.000 3/17472 810.0 0.346 1.074 0.334 0.000 0.000 0.000 3/17472 820.0 0.342 1.061 0.330 0.000 0.000 0.000 3/17472 830.0 0.338 1.049 0.326 0.000 0.000 0.000 3/17472 840.0 0.334 1.037 0.322 0.000 0.000 0.000 3/17472 850.0 0.330 1.025 0.318 0.000 0.000 0.000 3/17472 860.0 0.326 1.013 0.315 0.000 0.000 0.000 3/17472 870.0 0.323 1.001 0.311 0.000 0.000 0.000 3/17472 880.0 0.319 0.990 0.308 0.000 0.000 0.000 3/17472 890.0 0.316 0.979 0.304 0.000 0.000 0.000 3/17472 900.0 0.312 0.969 0.301 0.000 0.000 0.000 3/17472 910.0 0.309 0.958 0.297 0.000 0.000 0.000 3/17472 920.0 0.305 0.948 0.294 0.000 0.000 0.000 3/17472 930.0 0.302 0.938 0.291 0.000 0.000 0.000 3/17472 940.0 0.299 0.928 0.288 0.000 0.000 0.000 3/17472 950.0 0.296 0.918 0.285 0.000 0.000 0.000 3/17472 960.0 0.293 0.909 0.282 0.000 0.000 0.000 3/17472 970.0 0.290 0.900 0.279 0.000 0.000 0.000 3/17472 980.0 0.287 0.891 0.276 0.000 0.000 0.000 3/17472 990.0 0.284 0.882 0.274 0.000 0.000 0.000 3/17472 1000.0 0.281 0.873 0.271 0.000 0.000 0.000 3/17472 Thermal conductivity related properties were written into "kappa-m4134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:46:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|