----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:54:34]------------------------- Compiled with OpenMP support (max 32 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 10.344844889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.439834739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049235159999999 Atomic positions (fractional): *1 O 0.29016688907790 0.75000000000000 0.15973420799745 15.999 2 O 0.70983311092210 0.25000000000000 0.84026579200256 15.999 3 O 0.79016688907790 0.75000000000000 0.34026579200256 15.999 4 O 0.20983311092210 0.25000000000000 0.65973420799744 15.999 *5 O 0.38396838891874 0.75000000000000 0.48229504167256 15.999 6 O 0.61603161108126 0.25000000000000 0.51770495832744 15.999 7 O 0.88396838891874 0.75000000000000 0.01770495832744 15.999 8 O 0.11603161108126 0.25000000000000 0.98229504167256 15.999 *9 O 0.98184107077646 0.75000000000000 0.78279504316074 15.999 10 O 0.01815892922354 0.25000000000000 0.21720495683926 15.999 11 O 0.48184107077646 0.75000000000000 0.71720495683926 15.999 12 O 0.51815892922354 0.25000000000000 0.28279504316074 15.999 *13 O 0.06984240327806 0.75000000000000 0.42547421533487 15.999 14 O 0.93015759672194 0.25000000000000 0.57452578466514 15.999 15 O 0.56984240327806 0.75000000000000 0.07452578466514 15.999 16 O 0.43015759672194 0.25000000000000 0.92547421533486 15.999 *17 Y 0.42560708867979 0.25000000000000 0.11067989605054 88.906 18 Y 0.57439291132021 0.75000000000000 0.88932010394946 88.906 19 Y 0.92560708867979 0.25000000000000 0.38932010394946 88.906 20 Y 0.07439291132021 0.75000000000000 0.61067989605054 88.906 *21 Y 0.07740093082606 0.75000000000000 0.10912227929534 88.906 22 Y 0.92259906917394 0.25000000000000 0.89087772070466 88.906 23 Y 0.57740093082606 0.75000000000000 0.39087772070466 88.906 24 Y 0.42259906917394 0.25000000000000 0.60912227929534 88.906 *25 Ba 0.75287638391322 0.25000000000000 0.14958314847532 137.327 26 Ba 0.24712361608678 0.75000000000000 0.85041685152468 137.327 27 Ba 0.25287638391322 0.25000000000000 0.35041685152468 137.327 28 Ba 0.74712361608678 0.75000000000000 0.64958314847532 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.344844889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.439834739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049235159999999 Atomic positions (fractional): *1 O 0.29016688907790 0.75000000000000 0.15973420799745 15.999 > 1 2 O 0.70983311092210 0.25000000000000 0.84026579200256 15.999 > 2 3 O 0.79016688907790 0.75000000000000 0.34026579200256 15.999 > 3 4 O 0.20983311092210 0.25000000000000 0.65973420799744 15.999 > 4 *5 O 0.38396838891874 0.75000000000000 0.48229504167256 15.999 > 5 6 O 0.61603161108126 0.25000000000000 0.51770495832744 15.999 > 6 7 O 0.88396838891874 0.75000000000000 0.01770495832744 15.999 > 7 8 O 0.11603161108126 0.25000000000000 0.98229504167256 15.999 > 8 *9 O 0.98184107077646 0.75000000000000 0.78279504316074 15.999 > 9 10 O 0.01815892922354 0.25000000000000 0.21720495683926 15.999 > 10 11 O 0.48184107077646 0.75000000000000 0.71720495683926 15.999 > 11 12 O 0.51815892922354 0.25000000000000 0.28279504316074 15.999 > 12 *13 O 0.06984240327806 0.75000000000000 0.42547421533487 15.999 > 13 14 O 0.93015759672194 0.25000000000000 0.57452578466514 15.999 > 14 15 O 0.56984240327806 0.75000000000000 0.07452578466514 15.999 > 15 16 O 0.43015759672194 0.25000000000000 0.92547421533486 15.999 > 16 *17 Y 0.42560708867979 0.25000000000000 0.11067989605054 88.906 > 17 18 Y 0.57439291132021 0.75000000000000 0.88932010394946 88.906 > 18 19 Y 0.92560708867979 0.25000000000000 0.38932010394946 88.906 > 19 20 Y 0.07439291132021 0.75000000000000 0.61067989605054 88.906 > 20 *21 Y 0.07740093082606 0.75000000000000 0.10912227929534 88.906 > 21 22 Y 0.92259906917394 0.25000000000000 0.89087772070466 88.906 > 22 23 Y 0.57740093082606 0.75000000000000 0.39087772070466 88.906 > 23 24 Y 0.42259906917394 0.25000000000000 0.60912227929534 88.906 > 24 *25 Ba 0.75287638391322 0.25000000000000 0.14958314847532 137.327 > 25 26 Ba 0.24712361608678 0.75000000000000 0.85041685152468 137.327 > 26 27 Ba 0.25287638391322 0.25000000000000 0.35041685152468 137.327 > 27 28 Ba 0.74712361608678 0.75000000000000 0.64958314847532 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.344844889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.759338959999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049235159999999 Atomic positions (fractional): *1 O 0.29016688907790 0.18750000000000 0.15973420799745 15.999 > 1 2 O 0.29016688907790 0.43750000000000 0.15973420799745 15.999 > 1 3 O 0.29016688907790 0.68750000000000 0.15973420799745 15.999 > 1 4 O 0.29016688907790 0.93750000000000 0.15973420799745 15.999 > 1 5 O 0.70983311092210 0.06250000000000 0.84026579200256 15.999 > 2 6 O 0.70983311092210 0.31250000000000 0.84026579200256 15.999 > 2 7 O 0.70983311092210 0.56250000000000 0.84026579200256 15.999 > 2 8 O 0.70983311092210 0.81250000000000 0.84026579200256 15.999 > 2 9 O 0.79016688907790 0.18750000000000 0.34026579200256 15.999 > 3 10 O 0.79016688907790 0.43750000000000 0.34026579200256 15.999 > 3 11 O 0.79016688907790 0.68750000000000 0.34026579200256 15.999 > 3 12 O 0.79016688907790 0.93750000000000 0.34026579200256 15.999 > 3 13 O 0.20983311092210 0.06250000000000 0.65973420799744 15.999 > 4 14 O 0.20983311092210 0.31250000000000 0.65973420799744 15.999 > 4 15 O 0.20983311092210 0.56250000000000 0.65973420799744 15.999 > 4 16 O 0.20983311092210 0.81250000000000 0.65973420799744 15.999 > 4 *17 O 0.38396838891874 0.18750000000000 0.48229504167256 15.999 > 5 18 O 0.38396838891874 0.43750000000000 0.48229504167256 15.999 > 5 19 O 0.38396838891874 0.68750000000000 0.48229504167256 15.999 > 5 20 O 0.38396838891874 0.93750000000000 0.48229504167256 15.999 > 5 21 O 0.61603161108126 0.06250000000000 0.51770495832744 15.999 > 6 22 O 0.61603161108126 0.31250000000000 0.51770495832744 15.999 > 6 23 O 0.61603161108126 0.56250000000000 0.51770495832744 15.999 > 6 24 O 0.61603161108126 0.81250000000000 0.51770495832744 15.999 > 6 25 O 0.88396838891874 0.18750000000000 0.01770495832744 15.999 > 7 26 O 0.88396838891874 0.43750000000000 0.01770495832744 15.999 > 7 27 O 0.88396838891874 0.68750000000000 0.01770495832744 15.999 > 7 28 O 0.88396838891874 0.93750000000000 0.01770495832744 15.999 > 7 29 O 0.11603161108126 0.06250000000000 0.98229504167256 15.999 > 8 30 O 0.11603161108126 0.31250000000000 0.98229504167256 15.999 > 8 31 O 0.11603161108126 0.56250000000000 0.98229504167256 15.999 > 8 32 O 0.11603161108126 0.81250000000000 0.98229504167256 15.999 > 8 *33 O 0.98184107077646 0.18750000000000 0.78279504316074 15.999 > 9 34 O 0.98184107077646 0.43750000000000 0.78279504316074 15.999 > 9 35 O 0.98184107077646 0.68750000000000 0.78279504316074 15.999 > 9 36 O 0.98184107077646 0.93750000000000 0.78279504316074 15.999 > 9 37 O 0.01815892922354 0.06250000000000 0.21720495683926 15.999 > 10 38 O 0.01815892922354 0.31250000000000 0.21720495683926 15.999 > 10 39 O 0.01815892922354 0.56250000000000 0.21720495683926 15.999 > 10 40 O 0.01815892922354 0.81250000000000 0.21720495683926 15.999 > 10 41 O 0.48184107077646 0.18750000000000 0.71720495683926 15.999 > 11 42 O 0.48184107077646 0.43750000000000 0.71720495683926 15.999 > 11 43 O 0.48184107077646 0.68750000000000 0.71720495683926 15.999 > 11 44 O 0.48184107077646 0.93750000000000 0.71720495683926 15.999 > 11 45 O 0.51815892922354 0.06250000000000 0.28279504316074 15.999 > 12 46 O 0.51815892922354 0.31250000000000 0.28279504316074 15.999 > 12 47 O 0.51815892922354 0.56250000000000 0.28279504316074 15.999 > 12 48 O 0.51815892922354 0.81250000000000 0.28279504316074 15.999 > 12 *49 O 0.06984240327806 0.18750000000000 0.42547421533487 15.999 > 13 50 O 0.06984240327806 0.43750000000000 0.42547421533487 15.999 > 13 51 O 0.06984240327806 0.68750000000000 0.42547421533487 15.999 > 13 52 O 0.06984240327806 0.93750000000000 0.42547421533487 15.999 > 13 53 O 0.93015759672194 0.06250000000000 0.57452578466514 15.999 > 14 54 O 0.93015759672194 0.31250000000000 0.57452578466514 15.999 > 14 55 O 0.93015759672194 0.56250000000000 0.57452578466514 15.999 > 14 56 O 0.93015759672194 0.81250000000000 0.57452578466514 15.999 > 14 57 O 0.56984240327806 0.18750000000000 0.07452578466514 15.999 > 15 58 O 0.56984240327806 0.43750000000000 0.07452578466514 15.999 > 15 59 O 0.56984240327806 0.68750000000000 0.07452578466514 15.999 > 15 60 O 0.56984240327806 0.93750000000000 0.07452578466514 15.999 > 15 61 O 0.43015759672194 0.06250000000000 0.92547421533486 15.999 > 16 62 O 0.43015759672194 0.31250000000000 0.92547421533486 15.999 > 16 63 O 0.43015759672194 0.56250000000000 0.92547421533486 15.999 > 16 64 O 0.43015759672194 0.81250000000000 0.92547421533486 15.999 > 16 *65 Y 0.42560708867979 0.06250000000000 0.11067989605054 88.906 > 17 66 Y 0.42560708867979 0.31250000000000 0.11067989605054 88.906 > 17 67 Y 0.42560708867979 0.56250000000000 0.11067989605054 88.906 > 17 68 Y 0.42560708867979 0.81250000000000 0.11067989605054 88.906 > 17 69 Y 0.57439291132021 0.18750000000000 0.88932010394946 88.906 > 18 70 Y 0.57439291132021 0.43750000000000 0.88932010394946 88.906 > 18 71 Y 0.57439291132021 0.68750000000000 0.88932010394946 88.906 > 18 72 Y 0.57439291132021 0.93750000000000 0.88932010394946 88.906 > 18 73 Y 0.92560708867979 0.06250000000000 0.38932010394946 88.906 > 19 74 Y 0.92560708867979 0.31250000000000 0.38932010394946 88.906 > 19 75 Y 0.92560708867979 0.56250000000000 0.38932010394946 88.906 > 19 76 Y 0.92560708867979 0.81250000000000 0.38932010394946 88.906 > 19 77 Y 0.07439291132021 0.18750000000000 0.61067989605054 88.906 > 20 78 Y 0.07439291132021 0.43750000000000 0.61067989605054 88.906 > 20 79 Y 0.07439291132021 0.68750000000000 0.61067989605054 88.906 > 20 80 Y 0.07439291132021 0.93750000000000 0.61067989605054 88.906 > 20 *81 Y 0.07740093082606 0.18750000000000 0.10912227929534 88.906 > 21 82 Y 0.07740093082606 0.43750000000000 0.10912227929534 88.906 > 21 83 Y 0.07740093082606 0.68750000000000 0.10912227929534 88.906 > 21 84 Y 0.07740093082606 0.93750000000000 0.10912227929534 88.906 > 21 85 Y 0.92259906917394 0.06250000000000 0.89087772070466 88.906 > 22 86 Y 0.92259906917394 0.31250000000000 0.89087772070466 88.906 > 22 87 Y 0.92259906917394 0.56250000000000 0.89087772070466 88.906 > 22 88 Y 0.92259906917394 0.81250000000000 0.89087772070466 88.906 > 22 89 Y 0.57740093082606 0.18750000000000 0.39087772070466 88.906 > 23 90 Y 0.57740093082606 0.43750000000000 0.39087772070466 88.906 > 23 91 Y 0.57740093082606 0.68750000000000 0.39087772070466 88.906 > 23 92 Y 0.57740093082606 0.93750000000000 0.39087772070466 88.906 > 23 93 Y 0.42259906917394 0.06250000000000 0.60912227929534 88.906 > 24 94 Y 0.42259906917394 0.31250000000000 0.60912227929534 88.906 > 24 95 Y 0.42259906917394 0.56250000000000 0.60912227929534 88.906 > 24 96 Y 0.42259906917394 0.81250000000000 0.60912227929534 88.906 > 24 *97 Ba 0.75287638391322 0.06250000000000 0.14958314847532 137.327 > 25 98 Ba 0.75287638391322 0.31250000000000 0.14958314847532 137.327 > 25 99 Ba 0.75287638391322 0.56250000000000 0.14958314847532 137.327 > 25 100 Ba 0.75287638391322 0.81250000000000 0.14958314847532 137.327 > 25 101 Ba 0.24712361608678 0.18750000000000 0.85041685152468 137.327 > 26 102 Ba 0.24712361608678 0.43750000000000 0.85041685152468 137.327 > 26 103 Ba 0.24712361608678 0.68750000000000 0.85041685152468 137.327 > 26 104 Ba 0.24712361608678 0.93750000000000 0.85041685152468 137.327 > 26 105 Ba 0.25287638391322 0.06250000000000 0.35041685152468 137.327 > 27 106 Ba 0.25287638391322 0.31250000000000 0.35041685152468 137.327 > 27 107 Ba 0.25287638391322 0.56250000000000 0.35041685152468 137.327 > 27 108 Ba 0.25287638391322 0.81250000000000 0.35041685152468 137.327 > 27 109 Ba 0.74712361608678 0.18750000000000 0.64958314847532 137.327 > 28 110 Ba 0.74712361608678 0.43750000000000 0.64958314847532 137.327 > 28 111 Ba 0.74712361608678 0.68750000000000 0.64958314847532 137.327 > 28 112 Ba 0.74712361608678 0.93750000000000 0.64958314847532 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3491177 0.0000000 0.0000000 0.0000000 4.4802055 0.0000000 0.0000000 0.0000000 4.3737622 -------------------------- Born effective charges -------------------------- 1 O -2.9182981 0.0000000 0.0836770 0.0000000 -2.6995201 0.0000000 0.0845829 0.0000000 -2.1058385 2 O -2.9182981 0.0000000 0.0836770 0.0000000 -2.6995201 0.0000000 0.0845829 0.0000000 -2.1058385 3 O -2.9182981 0.0000000 -0.0836770 0.0000000 -2.6995201 0.0000000 -0.0845829 0.0000000 -2.1058385 4 O -2.9182981 0.0000000 -0.0836770 0.0000000 -2.6995201 0.0000000 -0.0845829 0.0000000 -2.1058385 5 O -2.3938327 0.0000000 -0.1098225 0.0000000 -2.7200343 0.0000000 -0.1130323 0.0000000 -2.5365869 6 O -2.3938327 0.0000000 -0.1098225 0.0000000 -2.7200343 0.0000000 -0.1130323 0.0000000 -2.5365869 7 O -2.3938327 0.0000000 0.1098225 0.0000000 -2.7200343 0.0000000 0.1130323 0.0000000 -2.5365869 8 O -2.3938327 0.0000000 0.1098225 0.0000000 -2.7200343 0.0000000 0.1130323 0.0000000 -2.5365869 9 O -2.1782518 0.0000000 0.2883076 0.0000000 -2.5085660 0.0000000 0.4047447 0.0000000 -2.9963487 10 O -2.1782518 0.0000000 0.2883076 0.0000000 -2.5085660 0.0000000 0.4047447 0.0000000 -2.9963487 11 O -2.1782518 0.0000000 -0.2883076 0.0000000 -2.5085660 0.0000000 -0.4047447 0.0000000 -2.9963487 12 O -2.1782518 0.0000000 -0.2883076 0.0000000 -2.5085660 0.0000000 -0.4047447 0.0000000 -2.9963487 13 O -2.4886014 0.0000000 0.1389862 0.0000000 -2.7395878 0.0000000 -0.0234396 0.0000000 -2.4942131 14 O -2.4886014 0.0000000 0.1389862 0.0000000 -2.7395878 0.0000000 -0.0234396 0.0000000 -2.4942131 15 O -2.4886014 0.0000000 -0.1389862 0.0000000 -2.7395878 0.0000000 0.0234396 0.0000000 -2.4942131 16 O -2.4886014 0.0000000 -0.1389862 0.0000000 -2.7395878 0.0000000 0.0234396 0.0000000 -2.4942131 17 Y 3.5235874 0.0000000 -0.1400905 0.0000000 3.9928816 0.0000000 -0.1431834 0.0000000 3.9700139 18 Y 3.5235874 0.0000000 -0.1400905 0.0000000 3.9928816 0.0000000 -0.1431834 0.0000000 3.9700139 19 Y 3.5235874 0.0000000 0.1400905 0.0000000 3.9928816 0.0000000 0.1431834 0.0000000 3.9700139 20 Y 3.5235874 0.0000000 0.1400905 0.0000000 3.9928816 0.0000000 0.1431834 0.0000000 3.9700139 21 Y 3.5793715 0.0000000 0.2198776 0.0000000 4.1400497 0.0000000 0.1449652 0.0000000 3.5838563 22 Y 3.5793715 0.0000000 0.2198776 0.0000000 4.1400497 0.0000000 0.1449652 0.0000000 3.5838563 23 Y 3.5793715 0.0000000 -0.2198776 0.0000000 4.1400497 0.0000000 -0.1449652 0.0000000 3.5838563 24 Y 3.5793715 0.0000000 -0.2198776 0.0000000 4.1400497 0.0000000 -0.1449652 0.0000000 3.5838563 25 Ba 2.8760250 0.0000000 -0.0990006 0.0000000 2.5347770 0.0000000 -0.0818584 0.0000000 2.5791171 26 Ba 2.8760250 0.0000000 -0.0990006 0.0000000 2.5347770 0.0000000 -0.0818584 0.0000000 2.5791171 27 Ba 2.8760250 0.0000000 0.0990006 0.0000000 2.5347770 0.0000000 0.0818584 0.0000000 2.5791171 28 Ba 2.8760250 0.0000000 0.0990006 0.0000000 2.5347770 0.0000000 0.0818584 0.0000000 2.5791171 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 480 - Time: 0.444 Solver_block: 200 / 480 - Time: 0.419 Solver_block: 300 / 480 - Time: 0.415 Solver_block: 400 / 480 - Time: 0.415 Solver_block: 480 / 480 - Time: 0.363 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.097 --------------------------------- 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 2026-01-07 19:54:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:54:59]------------------------- Compiled with OpenMP support (max 32 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 10.344844889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.439834739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049235159999999 Atomic positions (fractional): 1 O 0.29016688907790 0.75000000000000 0.15973420799745 15.999 2 O 0.70983311092210 0.25000000000000 0.84026579200256 15.999 3 O 0.79016688907790 0.75000000000000 0.34026579200256 15.999 4 O 0.20983311092210 0.25000000000000 0.65973420799744 15.999 5 O 0.38396838891874 0.75000000000000 0.48229504167256 15.999 6 O 0.61603161108126 0.25000000000000 0.51770495832744 15.999 7 O 0.88396838891874 0.75000000000000 0.01770495832744 15.999 8 O 0.11603161108126 0.25000000000000 0.98229504167256 15.999 9 O 0.98184107077646 0.75000000000000 0.78279504316074 15.999 10 O 0.01815892922354 0.25000000000000 0.21720495683926 15.999 11 O 0.48184107077646 0.75000000000000 0.71720495683926 15.999 12 O 0.51815892922354 0.25000000000000 0.28279504316074 15.999 13 O 0.06984240327806 0.75000000000000 0.42547421533487 15.999 14 O 0.93015759672194 0.25000000000000 0.57452578466514 15.999 15 O 0.56984240327806 0.75000000000000 0.07452578466514 15.999 16 O 0.43015759672194 0.25000000000000 0.92547421533486 15.999 17 Y 0.42560708867979 0.25000000000000 0.11067989605054 88.906 18 Y 0.57439291132021 0.75000000000000 0.88932010394946 88.906 19 Y 0.92560708867979 0.25000000000000 0.38932010394946 88.906 20 Y 0.07439291132021 0.75000000000000 0.61067989605054 88.906 21 Y 0.07740093082606 0.75000000000000 0.10912227929534 88.906 22 Y 0.92259906917394 0.25000000000000 0.89087772070466 88.906 23 Y 0.57740093082606 0.75000000000000 0.39087772070466 88.906 24 Y 0.42259906917394 0.25000000000000 0.60912227929534 88.906 25 Ba 0.75287638391322 0.25000000000000 0.14958314847532 137.327 26 Ba 0.24712361608678 0.75000000000000 0.85041685152468 137.327 27 Ba 0.25287638391322 0.25000000000000 0.35041685152468 137.327 28 Ba 0.74712361608678 0.75000000000000 0.64958314847532 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.344844889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.759338959999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049235159999999 Atomic positions (fractional): 1 O 0.29016688907790 0.18750000000000 0.15973420799745 15.999 > 1 2 O 0.29016688907790 0.43750000000000 0.15973420799745 15.999 > 1 3 O 0.29016688907790 0.68750000000000 0.15973420799745 15.999 > 1 4 O 0.29016688907790 0.93750000000000 0.15973420799745 15.999 > 1 5 O 0.70983311092210 0.06250000000000 0.84026579200256 15.999 > 5 6 O 0.70983311092210 0.31250000000000 0.84026579200256 15.999 > 5 7 O 0.70983311092210 0.56250000000000 0.84026579200256 15.999 > 5 8 O 0.70983311092210 0.81250000000000 0.84026579200256 15.999 > 5 9 O 0.79016688907790 0.18750000000000 0.34026579200256 15.999 > 9 10 O 0.79016688907790 0.43750000000000 0.34026579200256 15.999 > 9 11 O 0.79016688907790 0.68750000000000 0.34026579200256 15.999 > 9 12 O 0.79016688907790 0.93750000000000 0.34026579200256 15.999 > 9 13 O 0.20983311092210 0.06250000000000 0.65973420799744 15.999 > 13 14 O 0.20983311092210 0.31250000000000 0.65973420799744 15.999 > 13 15 O 0.20983311092210 0.56250000000000 0.65973420799744 15.999 > 13 16 O 0.20983311092210 0.81250000000000 0.65973420799744 15.999 > 13 17 O 0.38396838891874 0.18750000000000 0.48229504167256 15.999 > 17 18 O 0.38396838891874 0.43750000000000 0.48229504167256 15.999 > 17 19 O 0.38396838891874 0.68750000000000 0.48229504167256 15.999 > 17 20 O 0.38396838891874 0.93750000000000 0.48229504167256 15.999 > 17 21 O 0.61603161108126 0.06250000000000 0.51770495832744 15.999 > 21 22 O 0.61603161108126 0.31250000000000 0.51770495832744 15.999 > 21 23 O 0.61603161108126 0.56250000000000 0.51770495832744 15.999 > 21 24 O 0.61603161108126 0.81250000000000 0.51770495832744 15.999 > 21 25 O 0.88396838891874 0.18750000000000 0.01770495832744 15.999 > 25 26 O 0.88396838891874 0.43750000000000 0.01770495832744 15.999 > 25 27 O 0.88396838891874 0.68750000000000 0.01770495832744 15.999 > 25 28 O 0.88396838891874 0.93750000000000 0.01770495832744 15.999 > 25 29 O 0.11603161108126 0.06250000000000 0.98229504167256 15.999 > 29 30 O 0.11603161108126 0.31250000000000 0.98229504167256 15.999 > 29 31 O 0.11603161108126 0.56250000000000 0.98229504167256 15.999 > 29 32 O 0.11603161108126 0.81250000000000 0.98229504167256 15.999 > 29 33 O 0.98184107077646 0.18750000000000 0.78279504316074 15.999 > 33 34 O 0.98184107077646 0.43750000000000 0.78279504316074 15.999 > 33 35 O 0.98184107077646 0.68750000000000 0.78279504316074 15.999 > 33 36 O 0.98184107077646 0.93750000000000 0.78279504316074 15.999 > 33 37 O 0.01815892922354 0.06250000000000 0.21720495683926 15.999 > 37 38 O 0.01815892922354 0.31250000000000 0.21720495683926 15.999 > 37 39 O 0.01815892922354 0.56250000000000 0.21720495683926 15.999 > 37 40 O 0.01815892922354 0.81250000000000 0.21720495683926 15.999 > 37 41 O 0.48184107077646 0.18750000000000 0.71720495683926 15.999 > 41 42 O 0.48184107077646 0.43750000000000 0.71720495683926 15.999 > 41 43 O 0.48184107077646 0.68750000000000 0.71720495683926 15.999 > 41 44 O 0.48184107077646 0.93750000000000 0.71720495683926 15.999 > 41 45 O 0.51815892922354 0.06250000000000 0.28279504316074 15.999 > 45 46 O 0.51815892922354 0.31250000000000 0.28279504316074 15.999 > 45 47 O 0.51815892922354 0.56250000000000 0.28279504316074 15.999 > 45 48 O 0.51815892922354 0.81250000000000 0.28279504316074 15.999 > 45 49 O 0.06984240327806 0.18750000000000 0.42547421533487 15.999 > 49 50 O 0.06984240327806 0.43750000000000 0.42547421533487 15.999 > 49 51 O 0.06984240327806 0.68750000000000 0.42547421533487 15.999 > 49 52 O 0.06984240327806 0.93750000000000 0.42547421533487 15.999 > 49 53 O 0.93015759672194 0.06250000000000 0.57452578466514 15.999 > 53 54 O 0.93015759672194 0.31250000000000 0.57452578466514 15.999 > 53 55 O 0.93015759672194 0.56250000000000 0.57452578466514 15.999 > 53 56 O 0.93015759672194 0.81250000000000 0.57452578466514 15.999 > 53 57 O 0.56984240327806 0.18750000000000 0.07452578466514 15.999 > 57 58 O 0.56984240327806 0.43750000000000 0.07452578466514 15.999 > 57 59 O 0.56984240327806 0.68750000000000 0.07452578466514 15.999 > 57 60 O 0.56984240327806 0.93750000000000 0.07452578466514 15.999 > 57 61 O 0.43015759672194 0.06250000000000 0.92547421533486 15.999 > 61 62 O 0.43015759672194 0.31250000000000 0.92547421533486 15.999 > 61 63 O 0.43015759672194 0.56250000000000 0.92547421533486 15.999 > 61 64 O 0.43015759672194 0.81250000000000 0.92547421533486 15.999 > 61 65 Y 0.42560708867979 0.06250000000000 0.11067989605054 88.906 > 65 66 Y 0.42560708867979 0.31250000000000 0.11067989605054 88.906 > 65 67 Y 0.42560708867979 0.56250000000000 0.11067989605054 88.906 > 65 68 Y 0.42560708867979 0.81250000000000 0.11067989605054 88.906 > 65 69 Y 0.57439291132021 0.18750000000000 0.88932010394946 88.906 > 69 70 Y 0.57439291132021 0.43750000000000 0.88932010394946 88.906 > 69 71 Y 0.57439291132021 0.68750000000000 0.88932010394946 88.906 > 69 72 Y 0.57439291132021 0.93750000000000 0.88932010394946 88.906 > 69 73 Y 0.92560708867979 0.06250000000000 0.38932010394946 88.906 > 73 74 Y 0.92560708867979 0.31250000000000 0.38932010394946 88.906 > 73 75 Y 0.92560708867979 0.56250000000000 0.38932010394946 88.906 > 73 76 Y 0.92560708867979 0.81250000000000 0.38932010394946 88.906 > 73 77 Y 0.07439291132021 0.18750000000000 0.61067989605054 88.906 > 77 78 Y 0.07439291132021 0.43750000000000 0.61067989605054 88.906 > 77 79 Y 0.07439291132021 0.68750000000000 0.61067989605054 88.906 > 77 80 Y 0.07439291132021 0.93750000000000 0.61067989605054 88.906 > 77 81 Y 0.07740093082606 0.18750000000000 0.10912227929534 88.906 > 81 82 Y 0.07740093082606 0.43750000000000 0.10912227929534 88.906 > 81 83 Y 0.07740093082606 0.68750000000000 0.10912227929534 88.906 > 81 84 Y 0.07740093082606 0.93750000000000 0.10912227929534 88.906 > 81 85 Y 0.92259906917394 0.06250000000000 0.89087772070466 88.906 > 85 86 Y 0.92259906917394 0.31250000000000 0.89087772070466 88.906 > 85 87 Y 0.92259906917394 0.56250000000000 0.89087772070466 88.906 > 85 88 Y 0.92259906917394 0.81250000000000 0.89087772070466 88.906 > 85 89 Y 0.57740093082606 0.18750000000000 0.39087772070466 88.906 > 89 90 Y 0.57740093082606 0.43750000000000 0.39087772070466 88.906 > 89 91 Y 0.57740093082606 0.68750000000000 0.39087772070466 88.906 > 89 92 Y 0.57740093082606 0.93750000000000 0.39087772070466 88.906 > 89 93 Y 0.42259906917394 0.06250000000000 0.60912227929534 88.906 > 93 94 Y 0.42259906917394 0.31250000000000 0.60912227929534 88.906 > 93 95 Y 0.42259906917394 0.56250000000000 0.60912227929534 88.906 > 93 96 Y 0.42259906917394 0.81250000000000 0.60912227929534 88.906 > 93 97 Ba 0.75287638391322 0.06250000000000 0.14958314847532 137.327 > 97 98 Ba 0.75287638391322 0.31250000000000 0.14958314847532 137.327 > 97 99 Ba 0.75287638391322 0.56250000000000 0.14958314847532 137.327 > 97 100 Ba 0.75287638391322 0.81250000000000 0.14958314847532 137.327 > 97 101 Ba 0.24712361608678 0.18750000000000 0.85041685152468 137.327 > 101 102 Ba 0.24712361608678 0.43750000000000 0.85041685152468 137.327 > 101 103 Ba 0.24712361608678 0.68750000000000 0.85041685152468 137.327 > 101 104 Ba 0.24712361608678 0.93750000000000 0.85041685152468 137.327 > 101 105 Ba 0.25287638391322 0.06250000000000 0.35041685152468 137.327 > 105 106 Ba 0.25287638391322 0.31250000000000 0.35041685152468 137.327 > 105 107 Ba 0.25287638391322 0.56250000000000 0.35041685152468 137.327 > 105 108 Ba 0.25287638391322 0.81250000000000 0.35041685152468 137.327 > 105 109 Ba 0.74712361608678 0.18750000000000 0.64958314847532 137.327 > 109 110 Ba 0.74712361608678 0.43750000000000 0.64958314847532 137.327 > 109 111 Ba 0.74712361608678 0.68750000000000 0.64958314847532 137.327 > 109 112 Ba 0.74712361608678 0.93750000000000 0.64958314847532 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3491177 0.0000000 0.0000000 0.0000000 4.4802055 0.0000000 0.0000000 0.0000000 4.3737622 -------------------------- Born effective charges -------------------------- 1 O -2.9182981 0.0000000 0.0836770 0.0000000 -2.6995201 0.0000000 0.0845829 0.0000000 -2.1058385 2 O -2.9182981 0.0000000 0.0836770 0.0000000 -2.6995201 0.0000000 0.0845829 0.0000000 -2.1058385 3 O -2.9182981 0.0000000 -0.0836770 0.0000000 -2.6995201 0.0000000 -0.0845829 0.0000000 -2.1058385 4 O -2.9182981 0.0000000 -0.0836770 0.0000000 -2.6995201 0.0000000 -0.0845829 0.0000000 -2.1058385 5 O -2.3938327 0.0000000 -0.1098225 0.0000000 -2.7200343 0.0000000 -0.1130323 0.0000000 -2.5365869 6 O -2.3938327 0.0000000 -0.1098225 0.0000000 -2.7200343 0.0000000 -0.1130323 0.0000000 -2.5365869 7 O -2.3938327 0.0000000 0.1098225 0.0000000 -2.7200343 0.0000000 0.1130323 0.0000000 -2.5365869 8 O -2.3938327 0.0000000 0.1098225 0.0000000 -2.7200343 0.0000000 0.1130323 0.0000000 -2.5365869 9 O -2.1782518 0.0000000 0.2883076 0.0000000 -2.5085660 0.0000000 0.4047447 0.0000000 -2.9963487 10 O -2.1782518 0.0000000 0.2883076 0.0000000 -2.5085660 0.0000000 0.4047447 0.0000000 -2.9963487 11 O -2.1782518 0.0000000 -0.2883076 0.0000000 -2.5085660 0.0000000 -0.4047447 0.0000000 -2.9963487 12 O -2.1782518 0.0000000 -0.2883076 0.0000000 -2.5085660 0.0000000 -0.4047447 0.0000000 -2.9963487 13 O -2.4886014 0.0000000 0.1389862 0.0000000 -2.7395878 0.0000000 -0.0234396 0.0000000 -2.4942131 14 O -2.4886014 0.0000000 0.1389862 0.0000000 -2.7395878 0.0000000 -0.0234396 0.0000000 -2.4942131 15 O -2.4886014 0.0000000 -0.1389862 0.0000000 -2.7395878 0.0000000 0.0234396 0.0000000 -2.4942131 16 O -2.4886014 0.0000000 -0.1389862 0.0000000 -2.7395878 0.0000000 0.0234396 0.0000000 -2.4942131 17 Y 3.5235874 0.0000000 -0.1400905 0.0000000 3.9928816 0.0000000 -0.1431834 0.0000000 3.9700139 18 Y 3.5235874 0.0000000 -0.1400905 0.0000000 3.9928816 0.0000000 -0.1431834 0.0000000 3.9700139 19 Y 3.5235874 0.0000000 0.1400905 0.0000000 3.9928816 0.0000000 0.1431834 0.0000000 3.9700139 20 Y 3.5235874 0.0000000 0.1400905 0.0000000 3.9928816 0.0000000 0.1431834 0.0000000 3.9700139 21 Y 3.5793715 0.0000000 0.2198776 0.0000000 4.1400497 0.0000000 0.1449652 0.0000000 3.5838563 22 Y 3.5793715 0.0000000 0.2198776 0.0000000 4.1400497 0.0000000 0.1449652 0.0000000 3.5838563 23 Y 3.5793715 0.0000000 -0.2198776 0.0000000 4.1400497 0.0000000 -0.1449652 0.0000000 3.5838563 24 Y 3.5793715 0.0000000 -0.2198776 0.0000000 4.1400497 0.0000000 -0.1449652 0.0000000 3.5838563 25 Ba 2.8760250 0.0000000 -0.0990006 0.0000000 2.5347770 0.0000000 -0.0818584 0.0000000 2.5791171 26 Ba 2.8760250 0.0000000 -0.0990006 0.0000000 2.5347770 0.0000000 -0.0818584 0.0000000 2.5791171 27 Ba 2.8760250 0.0000000 0.0990006 0.0000000 2.5347770 0.0000000 0.0818584 0.0000000 2.5791171 28 Ba 2.8760250 0.0000000 0.0990006 0.0000000 2.5347770 0.0000000 0.0818584 0.0000000 2.5791171 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) 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 2026-01-07 19:55:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:55:26]------------------------- Compiled with OpenMP support (max 32 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 10.344844889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.439834739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049235159999999 Atomic positions (fractional): 1 O 0.29016688907790 0.75000000000000 0.15973420799745 15.999 2 O 0.70983311092210 0.25000000000000 0.84026579200256 15.999 3 O 0.79016688907790 0.75000000000000 0.34026579200256 15.999 4 O 0.20983311092210 0.25000000000000 0.65973420799744 15.999 5 O 0.38396838891874 0.75000000000000 0.48229504167256 15.999 6 O 0.61603161108126 0.25000000000000 0.51770495832744 15.999 7 O 0.88396838891874 0.75000000000000 0.01770495832744 15.999 8 O 0.11603161108126 0.25000000000000 0.98229504167256 15.999 9 O 0.98184107077646 0.75000000000000 0.78279504316074 15.999 10 O 0.01815892922354 0.25000000000000 0.21720495683926 15.999 11 O 0.48184107077646 0.75000000000000 0.71720495683926 15.999 12 O 0.51815892922354 0.25000000000000 0.28279504316074 15.999 13 O 0.06984240327806 0.75000000000000 0.42547421533487 15.999 14 O 0.93015759672194 0.25000000000000 0.57452578466514 15.999 15 O 0.56984240327806 0.75000000000000 0.07452578466514 15.999 16 O 0.43015759672194 0.25000000000000 0.92547421533486 15.999 17 Y 0.42560708867979 0.25000000000000 0.11067989605054 88.906 18 Y 0.57439291132021 0.75000000000000 0.88932010394946 88.906 19 Y 0.92560708867979 0.25000000000000 0.38932010394946 88.906 20 Y 0.07439291132021 0.75000000000000 0.61067989605054 88.906 21 Y 0.07740093082606 0.75000000000000 0.10912227929534 88.906 22 Y 0.92259906917394 0.25000000000000 0.89087772070466 88.906 23 Y 0.57740093082606 0.75000000000000 0.39087772070466 88.906 24 Y 0.42259906917394 0.25000000000000 0.60912227929534 88.906 25 Ba 0.75287638391322 0.25000000000000 0.14958314847532 137.327 26 Ba 0.24712361608678 0.75000000000000 0.85041685152468 137.327 27 Ba 0.25287638391322 0.25000000000000 0.35041685152468 137.327 28 Ba 0.74712361608678 0.75000000000000 0.64958314847532 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.344844889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.759338959999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.049235159999999 Atomic positions (fractional): 1 O 0.29016688907790 0.18750000000000 0.15973420799745 15.999 > 1 2 O 0.29016688907790 0.43750000000000 0.15973420799745 15.999 > 1 3 O 0.29016688907790 0.68750000000000 0.15973420799745 15.999 > 1 4 O 0.29016688907790 0.93750000000000 0.15973420799745 15.999 > 1 5 O 0.70983311092210 0.06250000000000 0.84026579200256 15.999 > 5 6 O 0.70983311092210 0.31250000000000 0.84026579200256 15.999 > 5 7 O 0.70983311092210 0.56250000000000 0.84026579200256 15.999 > 5 8 O 0.70983311092210 0.81250000000000 0.84026579200256 15.999 > 5 9 O 0.79016688907790 0.18750000000000 0.34026579200256 15.999 > 9 10 O 0.79016688907790 0.43750000000000 0.34026579200256 15.999 > 9 11 O 0.79016688907790 0.68750000000000 0.34026579200256 15.999 > 9 12 O 0.79016688907790 0.93750000000000 0.34026579200256 15.999 > 9 13 O 0.20983311092210 0.06250000000000 0.65973420799744 15.999 > 13 14 O 0.20983311092210 0.31250000000000 0.65973420799744 15.999 > 13 15 O 0.20983311092210 0.56250000000000 0.65973420799744 15.999 > 13 16 O 0.20983311092210 0.81250000000000 0.65973420799744 15.999 > 13 17 O 0.38396838891874 0.18750000000000 0.48229504167256 15.999 > 17 18 O 0.38396838891874 0.43750000000000 0.48229504167256 15.999 > 17 19 O 0.38396838891874 0.68750000000000 0.48229504167256 15.999 > 17 20 O 0.38396838891874 0.93750000000000 0.48229504167256 15.999 > 17 21 O 0.61603161108126 0.06250000000000 0.51770495832744 15.999 > 21 22 O 0.61603161108126 0.31250000000000 0.51770495832744 15.999 > 21 23 O 0.61603161108126 0.56250000000000 0.51770495832744 15.999 > 21 24 O 0.61603161108126 0.81250000000000 0.51770495832744 15.999 > 21 25 O 0.88396838891874 0.18750000000000 0.01770495832744 15.999 > 25 26 O 0.88396838891874 0.43750000000000 0.01770495832744 15.999 > 25 27 O 0.88396838891874 0.68750000000000 0.01770495832744 15.999 > 25 28 O 0.88396838891874 0.93750000000000 0.01770495832744 15.999 > 25 29 O 0.11603161108126 0.06250000000000 0.98229504167256 15.999 > 29 30 O 0.11603161108126 0.31250000000000 0.98229504167256 15.999 > 29 31 O 0.11603161108126 0.56250000000000 0.98229504167256 15.999 > 29 32 O 0.11603161108126 0.81250000000000 0.98229504167256 15.999 > 29 33 O 0.98184107077646 0.18750000000000 0.78279504316074 15.999 > 33 34 O 0.98184107077646 0.43750000000000 0.78279504316074 15.999 > 33 35 O 0.98184107077646 0.68750000000000 0.78279504316074 15.999 > 33 36 O 0.98184107077646 0.93750000000000 0.78279504316074 15.999 > 33 37 O 0.01815892922354 0.06250000000000 0.21720495683926 15.999 > 37 38 O 0.01815892922354 0.31250000000000 0.21720495683926 15.999 > 37 39 O 0.01815892922354 0.56250000000000 0.21720495683926 15.999 > 37 40 O 0.01815892922354 0.81250000000000 0.21720495683926 15.999 > 37 41 O 0.48184107077646 0.18750000000000 0.71720495683926 15.999 > 41 42 O 0.48184107077646 0.43750000000000 0.71720495683926 15.999 > 41 43 O 0.48184107077646 0.68750000000000 0.71720495683926 15.999 > 41 44 O 0.48184107077646 0.93750000000000 0.71720495683926 15.999 > 41 45 O 0.51815892922354 0.06250000000000 0.28279504316074 15.999 > 45 46 O 0.51815892922354 0.31250000000000 0.28279504316074 15.999 > 45 47 O 0.51815892922354 0.56250000000000 0.28279504316074 15.999 > 45 48 O 0.51815892922354 0.81250000000000 0.28279504316074 15.999 > 45 49 O 0.06984240327806 0.18750000000000 0.42547421533487 15.999 > 49 50 O 0.06984240327806 0.43750000000000 0.42547421533487 15.999 > 49 51 O 0.06984240327806 0.68750000000000 0.42547421533487 15.999 > 49 52 O 0.06984240327806 0.93750000000000 0.42547421533487 15.999 > 49 53 O 0.93015759672194 0.06250000000000 0.57452578466514 15.999 > 53 54 O 0.93015759672194 0.31250000000000 0.57452578466514 15.999 > 53 55 O 0.93015759672194 0.56250000000000 0.57452578466514 15.999 > 53 56 O 0.93015759672194 0.81250000000000 0.57452578466514 15.999 > 53 57 O 0.56984240327806 0.18750000000000 0.07452578466514 15.999 > 57 58 O 0.56984240327806 0.43750000000000 0.07452578466514 15.999 > 57 59 O 0.56984240327806 0.68750000000000 0.07452578466514 15.999 > 57 60 O 0.56984240327806 0.93750000000000 0.07452578466514 15.999 > 57 61 O 0.43015759672194 0.06250000000000 0.92547421533486 15.999 > 61 62 O 0.43015759672194 0.31250000000000 0.92547421533486 15.999 > 61 63 O 0.43015759672194 0.56250000000000 0.92547421533486 15.999 > 61 64 O 0.43015759672194 0.81250000000000 0.92547421533486 15.999 > 61 65 Y 0.42560708867979 0.06250000000000 0.11067989605054 88.906 > 65 66 Y 0.42560708867979 0.31250000000000 0.11067989605054 88.906 > 65 67 Y 0.42560708867979 0.56250000000000 0.11067989605054 88.906 > 65 68 Y 0.42560708867979 0.81250000000000 0.11067989605054 88.906 > 65 69 Y 0.57439291132021 0.18750000000000 0.88932010394946 88.906 > 69 70 Y 0.57439291132021 0.43750000000000 0.88932010394946 88.906 > 69 71 Y 0.57439291132021 0.68750000000000 0.88932010394946 88.906 > 69 72 Y 0.57439291132021 0.93750000000000 0.88932010394946 88.906 > 69 73 Y 0.92560708867979 0.06250000000000 0.38932010394946 88.906 > 73 74 Y 0.92560708867979 0.31250000000000 0.38932010394946 88.906 > 73 75 Y 0.92560708867979 0.56250000000000 0.38932010394946 88.906 > 73 76 Y 0.92560708867979 0.81250000000000 0.38932010394946 88.906 > 73 77 Y 0.07439291132021 0.18750000000000 0.61067989605054 88.906 > 77 78 Y 0.07439291132021 0.43750000000000 0.61067989605054 88.906 > 77 79 Y 0.07439291132021 0.68750000000000 0.61067989605054 88.906 > 77 80 Y 0.07439291132021 0.93750000000000 0.61067989605054 88.906 > 77 81 Y 0.07740093082606 0.18750000000000 0.10912227929534 88.906 > 81 82 Y 0.07740093082606 0.43750000000000 0.10912227929534 88.906 > 81 83 Y 0.07740093082606 0.68750000000000 0.10912227929534 88.906 > 81 84 Y 0.07740093082606 0.93750000000000 0.10912227929534 88.906 > 81 85 Y 0.92259906917394 0.06250000000000 0.89087772070466 88.906 > 85 86 Y 0.92259906917394 0.31250000000000 0.89087772070466 88.906 > 85 87 Y 0.92259906917394 0.56250000000000 0.89087772070466 88.906 > 85 88 Y 0.92259906917394 0.81250000000000 0.89087772070466 88.906 > 85 89 Y 0.57740093082606 0.18750000000000 0.39087772070466 88.906 > 89 90 Y 0.57740093082606 0.43750000000000 0.39087772070466 88.906 > 89 91 Y 0.57740093082606 0.68750000000000 0.39087772070466 88.906 > 89 92 Y 0.57740093082606 0.93750000000000 0.39087772070466 88.906 > 89 93 Y 0.42259906917394 0.06250000000000 0.60912227929534 88.906 > 93 94 Y 0.42259906917394 0.31250000000000 0.60912227929534 88.906 > 93 95 Y 0.42259906917394 0.56250000000000 0.60912227929534 88.906 > 93 96 Y 0.42259906917394 0.81250000000000 0.60912227929534 88.906 > 93 97 Ba 0.75287638391322 0.06250000000000 0.14958314847532 137.327 > 97 98 Ba 0.75287638391322 0.31250000000000 0.14958314847532 137.327 > 97 99 Ba 0.75287638391322 0.56250000000000 0.14958314847532 137.327 > 97 100 Ba 0.75287638391322 0.81250000000000 0.14958314847532 137.327 > 97 101 Ba 0.24712361608678 0.18750000000000 0.85041685152468 137.327 > 101 102 Ba 0.24712361608678 0.43750000000000 0.85041685152468 137.327 > 101 103 Ba 0.24712361608678 0.68750000000000 0.85041685152468 137.327 > 101 104 Ba 0.24712361608678 0.93750000000000 0.85041685152468 137.327 > 101 105 Ba 0.25287638391322 0.06250000000000 0.35041685152468 137.327 > 105 106 Ba 0.25287638391322 0.31250000000000 0.35041685152468 137.327 > 105 107 Ba 0.25287638391322 0.56250000000000 0.35041685152468 137.327 > 105 108 Ba 0.25287638391322 0.81250000000000 0.35041685152468 137.327 > 105 109 Ba 0.74712361608678 0.18750000000000 0.64958314847532 137.327 > 109 110 Ba 0.74712361608678 0.43750000000000 0.64958314847532 137.327 > 109 111 Ba 0.74712361608678 0.68750000000000 0.64958314847532 137.327 > 109 112 Ba 0.74712361608678 0.93750000000000 0.64958314847532 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3491177 0.0000000 0.0000000 0.0000000 4.4802055 0.0000000 0.0000000 0.0000000 4.3737622 -------------------------- Born effective charges -------------------------- 1 O -2.9182981 0.0000000 0.0836770 0.0000000 -2.6995201 0.0000000 0.0845829 0.0000000 -2.1058385 2 O -2.9182981 0.0000000 0.0836770 0.0000000 -2.6995201 0.0000000 0.0845829 0.0000000 -2.1058385 3 O -2.9182981 0.0000000 -0.0836770 0.0000000 -2.6995201 0.0000000 -0.0845829 0.0000000 -2.1058385 4 O -2.9182981 0.0000000 -0.0836770 0.0000000 -2.6995201 0.0000000 -0.0845829 0.0000000 -2.1058385 5 O -2.3938327 0.0000000 -0.1098225 0.0000000 -2.7200343 0.0000000 -0.1130323 0.0000000 -2.5365869 6 O -2.3938327 0.0000000 -0.1098225 0.0000000 -2.7200343 0.0000000 -0.1130323 0.0000000 -2.5365869 7 O -2.3938327 0.0000000 0.1098225 0.0000000 -2.7200343 0.0000000 0.1130323 0.0000000 -2.5365869 8 O -2.3938327 0.0000000 0.1098225 0.0000000 -2.7200343 0.0000000 0.1130323 0.0000000 -2.5365869 9 O -2.1782518 0.0000000 0.2883076 0.0000000 -2.5085660 0.0000000 0.4047447 0.0000000 -2.9963487 10 O -2.1782518 0.0000000 0.2883076 0.0000000 -2.5085660 0.0000000 0.4047447 0.0000000 -2.9963487 11 O -2.1782518 0.0000000 -0.2883076 0.0000000 -2.5085660 0.0000000 -0.4047447 0.0000000 -2.9963487 12 O -2.1782518 0.0000000 -0.2883076 0.0000000 -2.5085660 0.0000000 -0.4047447 0.0000000 -2.9963487 13 O -2.4886014 0.0000000 0.1389862 0.0000000 -2.7395878 0.0000000 -0.0234396 0.0000000 -2.4942131 14 O -2.4886014 0.0000000 0.1389862 0.0000000 -2.7395878 0.0000000 -0.0234396 0.0000000 -2.4942131 15 O -2.4886014 0.0000000 -0.1389862 0.0000000 -2.7395878 0.0000000 0.0234396 0.0000000 -2.4942131 16 O -2.4886014 0.0000000 -0.1389862 0.0000000 -2.7395878 0.0000000 0.0234396 0.0000000 -2.4942131 17 Y 3.5235874 0.0000000 -0.1400905 0.0000000 3.9928816 0.0000000 -0.1431834 0.0000000 3.9700139 18 Y 3.5235874 0.0000000 -0.1400905 0.0000000 3.9928816 0.0000000 -0.1431834 0.0000000 3.9700139 19 Y 3.5235874 0.0000000 0.1400905 0.0000000 3.9928816 0.0000000 0.1431834 0.0000000 3.9700139 20 Y 3.5235874 0.0000000 0.1400905 0.0000000 3.9928816 0.0000000 0.1431834 0.0000000 3.9700139 21 Y 3.5793715 0.0000000 0.2198776 0.0000000 4.1400497 0.0000000 0.1449652 0.0000000 3.5838563 22 Y 3.5793715 0.0000000 0.2198776 0.0000000 4.1400497 0.0000000 0.1449652 0.0000000 3.5838563 23 Y 3.5793715 0.0000000 -0.2198776 0.0000000 4.1400497 0.0000000 -0.1449652 0.0000000 3.5838563 24 Y 3.5793715 0.0000000 -0.2198776 0.0000000 4.1400497 0.0000000 -0.1449652 0.0000000 3.5838563 25 Ba 2.8760250 0.0000000 -0.0990006 0.0000000 2.5347770 0.0000000 -0.0818584 0.0000000 2.5791171 26 Ba 2.8760250 0.0000000 -0.0990006 0.0000000 2.5347770 0.0000000 -0.0818584 0.0000000 2.5791171 27 Ba 2.8760250 0.0000000 0.0990006 0.0000000 2.5347770 0.0000000 0.0818584 0.0000000 2.5791171 28 Ba 2.8760250 0.0000000 0.0990006 0.0000000 2.5347770 0.0000000 0.0818584 0.0000000 2.5791171 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) 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 ... [ 5 15 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: 0.55, Number of G-points: 293, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.762 ( 0.000 0.000 0.000) 0.000 5.975 ( 0.000 0.000 0.000) 0.000 6.078 ( 0.000 0.000 0.000) 0.000 6.118 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.427 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 7.281 ( 0.000 0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.702 ( 0.000 0.000 0.000) 0.000 7.784 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 8.132 ( 0.000 0.000 0.000) 0.000 8.260 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.644 ( 0.000 0.000 0.000) 0.000 8.670 ( 0.000 0.000 0.000) 0.000 8.733 ( 0.000 0.000 0.000) 0.000 8.758 ( 0.000 0.000 0.000) 0.000 8.957 ( 0.000 0.000 0.000) 0.000 9.355 ( 0.000 0.000 0.000) 0.000 9.502 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 9.643 ( 0.000 0.000 0.000) 0.000 9.805 ( 0.000 0.000 0.000) 0.000 9.808 ( 0.000 0.000 0.000) 0.000 9.884 ( 0.000 0.000 0.000) 0.000 9.890 ( 0.000 0.000 0.000) 0.000 10.557 ( 0.000 0.000 0.000) 0.000 10.717 ( 0.000 0.000 0.000) 0.000 10.814 ( 0.000 0.000 0.000) 0.000 10.859 ( 0.000 0.000 0.000) 0.000 11.079 ( 0.000 0.000 0.000) 0.000 11.123 ( 0.000 0.000 0.000) 0.000 11.136 ( 0.000 0.000 0.000) 0.000 11.256 ( 0.000 0.000 0.000) 0.000 11.268 ( 0.000 0.000 0.000) 0.000 11.271 ( 0.000 0.000 0.000) 0.000 11.849 ( 0.000 0.000 0.000) 0.000 12.137 ( 0.000 0.000 0.000) 0.000 12.438 ( 0.000 0.000 0.000) 0.000 12.469 ( 0.000 0.000 0.000) 0.000 13.627 ( 0.000 0.000 0.000) 0.000 13.969 ( 0.000 0.000 0.000) 0.000 14.054 ( 0.000 0.000 0.000) 0.000 14.147 ( 0.000 0.000 0.000) 0.000 15.732 ( 0.000 0.000 0.000) 0.000 15.819 ( 0.000 0.000 0.000) 0.000 16.022 ( 0.000 0.000 0.000) 0.000 16.581 ( 0.000 0.000 0.000) 0.000 16.798 ( 0.000 0.000 0.000) 0.000 16.820 ( 0.000 0.000 0.000) 0.000 16.886 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 30.616 0.000 0.000) 30.616 0.609 ( 31.291 0.000 0.000) 31.291 1.067 ( 54.441 0.000 0.000) 54.441 1.771 ( 3.116 0.000 0.000) 3.116 2.013 ( -1.049 0.000 0.000) 1.049 2.024 ( -12.366 0.000 0.000) 12.366 2.274 ( -18.900 0.000 0.000) 18.900 2.331 ( 2.865 0.000 0.000) 2.865 2.409 ( -0.154 0.000 0.000) 0.154 2.472 ( 0.860 0.000 0.000) 0.860 2.490 ( -2.077 0.000 0.000) 2.077 2.717 ( 5.800 0.000 0.000) 5.800 2.838 ( 0.930 0.000 0.000) 0.930 3.016 ( -4.563 0.000 0.000) 4.563 3.131 ( 2.774 0.000 0.000) 2.774 3.281 ( 14.090 0.000 0.000) 14.090 3.308 ( 3.505 0.000 0.000) 3.505 3.348 ( 2.554 0.000 0.000) 2.554 3.363 ( -1.741 0.000 0.000) 1.741 3.582 ( -6.970 0.000 0.000) 6.970 3.734 ( 1.700 0.000 0.000) 1.700 3.906 ( -1.990 0.000 0.000) 1.990 3.915 ( 0.622 0.000 0.000) 0.622 4.140 ( -10.928 0.000 0.000) 10.928 4.300 ( 7.857 0.000 0.000) 7.857 4.542 ( -3.144 0.000 0.000) 3.144 4.744 ( -5.797 0.000 0.000) 5.797 5.046 ( -17.097 0.000 0.000) 17.097 5.751 ( 16.231 0.000 0.000) 16.231 5.772 ( -1.231 0.000 0.000) 1.231 5.817 ( -13.936 0.000 0.000) 13.936 6.039 ( -2.622 0.000 0.000) 2.622 6.141 ( -0.713 0.000 0.000) 0.713 6.145 ( 0.876 0.000 0.000) 0.876 6.393 ( -4.167 0.000 0.000) 4.167 6.473 ( 2.525 0.000 0.000) 2.525 6.653 ( 2.962 0.000 0.000) 2.962 7.111 ( -22.432 0.000 0.000) 22.432 7.366 ( 1.320 0.000 0.000) 1.320 7.491 ( -4.068 0.000 0.000) 4.068 7.820 ( 2.098 0.000 0.000) 2.098 8.083 ( -4.701 0.000 0.000) 4.701 8.252 ( 21.741 0.000 0.000) 21.741 8.300 ( 4.166 0.000 0.000) 4.166 8.312 ( -0.314 0.000 0.000) 0.314 8.474 ( -5.944 0.000 0.000) 5.944 8.775 ( 8.042 0.000 0.000) 8.042 8.834 ( 6.392 0.000 0.000) 6.392 8.838 ( 7.817 0.000 0.000) 7.817 8.916 ( -3.655 0.000 0.000) 3.655 9.437 ( 8.079 0.000 0.000) 8.079 9.501 ( -3.623 0.000 0.000) 3.623 9.507 ( 1.025 0.000 0.000) 1.025 9.594 ( -4.603 0.000 0.000) 4.603 9.778 ( -2.405 0.000 0.000) 2.405 9.833 ( 2.340 0.000 0.000) 2.340 9.848 ( 0.108 0.000 0.000) 0.108 9.898 ( 0.547 0.000 0.000) 0.547 10.621 ( 5.487 0.000 0.000) 5.487 10.781 ( 4.972 0.000 0.000) 4.972 10.816 ( 0.226 0.000 0.000) 0.226 10.852 ( -0.685 0.000 0.000) 0.685 11.022 ( -4.613 0.000 0.000) 4.613 11.084 ( 0.498 0.000 0.000) 0.498 11.129 ( -0.702 0.000 0.000) 0.702 11.261 ( 0.444 0.000 0.000) 0.444 11.272 ( 0.091 0.000 0.000) 0.091 11.379 ( 7.036 0.000 0.000) 7.036 11.584 ( -1.977 0.000 0.000) 1.977 11.739 ( -11.192 0.000 0.000) 11.192 12.432 ( -0.540 0.000 0.000) 0.540 12.447 ( -1.706 0.000 0.000) 1.706 13.603 ( 1.125 0.000 0.000) 1.125 13.887 ( -7.156 0.000 0.000) 7.156 14.068 ( 1.346 0.000 0.000) 1.346 14.152 ( -0.113 0.000 0.000) 0.113 15.747 ( 1.716 0.000 0.000) 1.716 15.888 ( 6.055 0.000 0.000) 6.055 15.931 ( -4.102 0.000 0.000) 4.102 16.254 ( -3.704 0.000 0.000) 3.704 16.628 ( 0.198 0.000 0.000) 0.198 16.767 ( -2.371 0.000 0.000) 2.371 16.838 ( 1.380 0.000 0.000) 1.380 16.918 ( 1.980 0.000 0.000) 1.980 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 27.583 0.000 0.000) 27.583 1.206 ( 30.303 0.000 0.000) 30.303 1.650 ( -20.907 0.000 0.000) 20.907 1.763 ( -24.381 0.000 0.000) 24.381 1.889 ( 3.928 0.000 0.000) 3.928 1.971 ( -3.483 0.000 0.000) 3.483 2.104 ( 43.298 0.000 0.000) 43.298 2.389 ( 2.136 0.000 0.000) 2.136 2.415 ( 0.961 0.000 0.000) 0.961 2.447 ( -2.127 0.000 0.000) 2.127 2.480 ( 2.518 0.000 0.000) 2.518 2.869 ( 2.323 0.000 0.000) 2.323 2.930 ( -3.976 0.000 0.000) 3.976 2.970 ( 14.934 0.000 0.000) 14.934 3.005 ( -31.760 0.000 0.000) 31.760 3.184 ( -6.472 0.000 0.000) 6.472 3.367 ( 2.172 0.000 0.000) 2.172 3.383 ( 0.597 0.000 0.000) 0.597 3.409 ( -0.051 0.000 0.000) 0.051 3.417 ( -5.462 0.000 0.000) 5.462 3.784 ( 3.326 0.000 0.000) 3.326 3.852 ( -3.387 0.000 0.000) 3.387 3.998 ( 7.099 0.000 0.000) 7.099 4.058 ( 2.702 0.000 0.000) 2.702 4.423 ( 0.039 0.000 0.000) 0.039 4.531 ( 14.166 0.000 0.000) 14.166 4.668 ( -18.632 0.000 0.000) 18.632 4.778 ( -3.718 0.000 0.000) 3.718 5.563 ( -4.632 0.000 0.000) 4.632 5.662 ( -9.235 0.000 0.000) 9.235 5.979 ( 5.694 0.000 0.000) 5.694 6.016 ( -0.193 0.000 0.000) 0.193 6.126 ( 0.039 0.000 0.000) 0.039 6.147 ( -1.044 0.000 0.000) 1.044 6.378 ( 2.287 0.000 0.000) 2.287 6.452 ( -4.350 0.000 0.000) 4.350 6.713 ( 3.393 0.000 0.000) 3.393 6.806 ( -8.031 0.000 0.000) 8.031 7.395 ( 1.671 0.000 0.000) 1.671 7.434 ( -2.387 0.000 0.000) 2.387 7.880 ( 4.144 0.000 0.000) 4.144 7.977 ( -5.624 0.000 0.000) 5.624 8.325 ( 1.707 0.000 0.000) 1.707 8.379 ( -3.840 0.000 0.000) 3.840 8.414 ( 6.879 0.000 0.000) 6.879 8.497 ( 1.803 0.000 0.000) 1.803 8.881 ( 2.016 0.000 0.000) 2.016 8.911 ( 5.246 0.000 0.000) 5.246 8.925 ( 0.243 0.000 0.000) 0.243 8.939 ( 2.859 0.000 0.000) 2.859 9.446 ( -0.783 0.000 0.000) 0.783 9.493 ( -4.937 0.000 0.000) 4.937 9.550 ( 2.999 0.000 0.000) 2.999 9.578 ( 2.549 0.000 0.000) 2.549 9.770 ( 3.189 0.000 0.000) 3.189 9.837 ( -1.858 0.000 0.000) 1.858 9.877 ( 1.883 0.000 0.000) 1.883 9.900 ( -0.506 0.000 0.000) 0.506 10.719 ( 4.073 0.000 0.000) 4.073 10.789 ( -3.355 0.000 0.000) 3.355 10.824 ( 0.527 0.000 0.000) 0.527 10.837 ( -0.803 0.000 0.000) 0.803 11.097 ( 0.761 0.000 0.000) 0.761 11.113 ( -0.869 0.000 0.000) 0.869 11.115 ( 13.642 0.000 0.000) 13.642 11.269 ( 0.348 0.000 0.000) 0.348 11.273 ( -0.046 0.000 0.000) 0.046 11.438 ( -17.600 0.000 0.000) 17.600 11.489 ( 4.170 0.000 0.000) 4.170 11.548 ( -2.501 0.000 0.000) 2.501 12.422 ( -0.356 0.000 0.000) 0.356 12.423 ( -0.604 0.000 0.000) 0.604 13.643 ( 3.335 0.000 0.000) 3.335 13.742 ( -6.842 0.000 0.000) 6.842 14.101 ( 1.896 0.000 0.000) 1.896 14.135 ( -1.487 0.000 0.000) 1.487 15.791 ( 2.614 0.000 0.000) 2.614 15.850 ( -3.716 0.000 0.000) 3.716 16.021 ( 7.243 0.000 0.000) 7.243 16.155 ( -6.327 0.000 0.000) 6.327 16.657 ( 2.555 0.000 0.000) 2.555 16.714 ( -3.029 0.000 0.000) 3.029 16.878 ( 2.736 0.000 0.000) 2.736 16.925 ( -1.439 0.000 0.000) 1.439 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 31.032 0.000) 31.032 0.629 ( 0.000 32.033 0.000) 32.033 1.282 ( 0.000 63.054 0.000) 63.054 1.999 ( 0.000 23.802 0.000) 23.802 2.165 ( 0.000 13.633 0.000) 13.633 2.301 ( 0.000 14.573 0.000) 14.573 2.324 ( 0.000 2.362 0.000) 2.362 2.435 ( 0.000 2.647 0.000) 2.647 2.446 ( 0.000 1.719 0.000) 1.719 2.637 ( 0.000 21.375 0.000) 21.375 2.776 ( 0.000 24.161 0.000) 24.161 2.893 ( 0.000 0.216 0.000) 0.216 2.916 ( 0.000 4.479 0.000) 4.479 2.960 ( 0.000 5.768 0.000) 5.768 3.162 ( 0.000 8.347 0.000) 8.347 3.242 ( 0.000 14.629 0.000) 14.629 3.416 ( 0.000 8.949 0.000) 8.949 3.487 ( 0.000 21.717 0.000) 21.717 3.530 ( 0.000 20.004 0.000) 20.004 3.596 ( 0.000 0.512 0.000) 0.512 3.920 ( 0.000 0.033 0.000) 0.033 4.023 ( 0.000 22.830 0.000) 22.830 4.111 ( 0.000 18.407 0.000) 18.407 4.282 ( 0.000 3.823 0.000) 3.823 4.360 ( 0.000 18.073 0.000) 18.073 4.543 ( 0.000 5.763 0.000) 5.763 4.876 ( 0.000 -0.835 0.000) 0.835 4.992 ( 0.000 -0.984 0.000) 0.984 5.466 ( 0.000 0.877 0.000) 0.877 5.781 ( 0.000 2.113 0.000) 2.113 5.986 ( 0.000 1.322 0.000) 1.322 6.058 ( 0.000 -2.278 0.000) 2.278 6.109 ( 0.000 -0.909 0.000) 0.909 6.118 ( 0.000 -2.531 0.000) 2.531 6.421 ( 0.000 -0.410 0.000) 0.410 6.448 ( 0.000 -2.391 0.000) 2.391 6.556 ( 0.000 -4.873 0.000) 4.873 7.249 ( 0.000 -2.951 0.000) 2.951 7.286 ( 0.000 -5.666 0.000) 5.666 7.688 ( 0.000 -1.121 0.000) 1.121 7.709 ( 0.000 -6.980 0.000) 6.980 8.263 ( 0.000 0.411 0.000) 0.411 8.310 ( 0.000 5.020 0.000) 5.020 8.372 ( 0.000 14.158 0.000) 14.158 8.526 ( 0.000 -3.266 0.000) 3.266 8.671 ( 0.000 -2.650 0.000) 2.650 8.718 ( 0.000 6.676 0.000) 6.676 8.857 ( 0.000 15.955 0.000) 15.955 8.904 ( 0.000 -5.334 0.000) 5.334 8.940 ( 0.000 14.083 0.000) 14.083 9.322 ( 0.000 -3.748 0.000) 3.748 9.509 ( 0.000 0.982 0.000) 0.982 9.617 ( 0.000 6.186 0.000) 6.186 9.735 ( 0.000 -3.257 0.000) 3.257 9.794 ( 0.000 11.812 0.000) 11.812 9.873 ( 0.000 -1.248 0.000) 1.248 9.897 ( 0.000 3.299 0.000) 3.299 9.908 ( 0.000 8.457 0.000) 8.457 10.533 ( 0.000 -12.831 0.000) 12.831 10.536 ( 0.000 -0.953 0.000) 0.953 10.785 ( 0.000 -7.180 0.000) 7.180 10.850 ( 0.000 -1.203 0.000) 1.203 10.991 ( 0.000 3.262 0.000) 3.262 11.118 ( 0.000 -1.222 0.000) 1.222 11.129 ( 0.000 1.105 0.000) 1.105 11.252 ( 0.000 -1.257 0.000) 1.257 11.314 ( 0.000 5.752 0.000) 5.752 11.370 ( 0.000 8.540 0.000) 8.540 11.843 ( 0.000 -0.558 0.000) 0.558 12.138 ( 0.000 0.011 0.000) 0.011 12.465 ( 0.000 -0.533 0.000) 0.533 12.467 ( 0.000 2.852 0.000) 2.852 13.540 ( 0.000 -8.792 0.000) 8.792 13.902 ( 0.000 -6.979 0.000) 6.979 13.958 ( 0.000 -9.577 0.000) 9.577 14.039 ( 0.000 -10.885 0.000) 10.885 15.700 ( 0.000 -3.183 0.000) 3.183 15.775 ( 0.000 -4.310 0.000) 4.310 15.947 ( 0.000 -7.457 0.000) 7.457 16.309 ( 0.000 -1.280 0.000) 1.280 16.526 ( 0.000 -5.520 0.000) 5.520 16.725 ( 0.000 -7.243 0.000) 7.243 16.732 ( 0.000 -8.878 0.000) 8.878 16.809 ( 0.000 -7.758 0.000) 7.758 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 20.915 22.253 0.000) 30.539 0.941 ( 25.987 21.146 0.000) 33.504 1.592 ( 29.308 46.596 0.000) 55.047 2.022 ( 2.026 22.495 0.000) 22.586 2.162 ( -0.652 13.624 0.000) 13.640 2.194 ( -10.757 15.567 0.000) 18.922 2.303 ( -17.624 4.727 0.000) 18.247 2.362 ( 3.683 3.530 0.000) 5.102 2.473 ( 1.878 1.039 0.000) 2.146 2.639 ( 2.536 20.013 0.000) 20.173 2.723 ( -4.691 21.395 0.000) 21.903 2.759 ( 4.508 6.218 0.000) 7.680 2.959 ( 4.103 6.707 0.000) 7.862 3.193 ( 1.347 10.026 0.000) 10.116 3.197 ( -2.663 15.409 0.000) 15.638 3.296 ( 13.173 2.778 0.000) 13.462 3.376 ( -3.492 5.392 0.000) 6.424 3.518 ( 3.379 19.953 0.000) 20.237 3.554 ( -4.015 3.319 0.000) 5.209 3.599 ( 4.260 19.258 0.000) 19.724 3.907 ( 0.422 -0.102 0.000) 0.435 4.003 ( -0.601 21.311 0.000) 21.320 4.102 ( -1.176 19.216 0.000) 19.252 4.181 ( -10.491 5.573 0.000) 11.879 4.424 ( 6.223 14.693 0.000) 15.956 4.578 ( -6.607 4.266 0.000) 7.865 4.761 ( -2.545 2.520 0.000) 3.582 4.874 ( -6.293 -7.430 0.000) 9.737 5.724 ( 15.597 -2.286 0.000) 15.763 5.745 ( -2.722 0.753 0.000) 2.824 5.818 ( -15.004 0.400 0.000) 15.009 6.019 ( -1.547 -1.838 0.000) 2.402 6.118 ( -0.872 -2.169 0.000) 2.338 6.119 ( -1.219 -2.422 0.000) 2.711 6.374 ( -2.995 -1.435 0.000) 3.321 6.460 ( 2.653 -0.624 0.000) 2.725 6.624 ( 4.167 -2.855 0.000) 5.051 7.068 ( -18.379 -2.283 0.000) 18.520 7.296 ( 0.949 -5.722 0.000) 5.800 7.390 ( -4.738 -2.694 0.000) 5.450 8.156 ( 19.595 -7.972 0.000) 21.155 8.299 ( 2.461 3.360 0.000) 4.165 8.313 ( 0.434 9.770 0.000) 9.779 8.345 ( -0.958 8.198 0.000) 8.254 8.392 ( -9.679 16.010 0.000) 18.709 8.619 ( -7.971 14.073 0.000) 16.173 8.783 ( 8.701 -3.447 0.000) 9.359 8.837 ( -1.829 -0.352 0.000) 1.862 8.924 ( 5.597 7.830 0.000) 9.625 8.969 ( 2.303 11.668 0.000) 11.893 9.410 ( 8.384 -2.558 0.000) 8.765 9.510 ( 0.453 0.423 0.000) 0.620 9.569 ( -3.134 5.150 0.000) 6.029 9.694 ( -7.414 8.964 0.000) 11.633 9.749 ( -0.073 -1.219 0.000) 1.221 9.859 ( -0.615 2.068 0.000) 2.158 9.902 ( 0.647 6.952 0.000) 6.982 9.934 ( 2.943 4.060 0.000) 5.014 10.602 ( 4.341 -1.860 0.000) 4.723 10.609 ( 5.725 -10.456 0.000) 11.921 10.770 ( -0.461 -7.196 0.000) 7.211 10.847 ( -0.053 -2.227 0.000) 2.227 11.019 ( -3.980 -0.376 0.000) 3.998 11.072 ( 5.400 -0.847 0.000) 5.466 11.170 ( 1.015 3.394 0.000) 3.543 11.241 ( -0.774 0.170 0.000) 0.793 11.302 ( -1.136 4.636 0.000) 4.773 11.429 ( 4.473 4.713 0.000) 6.498 11.746 ( -10.314 0.865 0.000) 10.350 11.810 ( -18.141 10.676 0.000) 21.049 12.463 ( -0.868 1.019 0.000) 1.338 12.466 ( -0.106 3.341 0.000) 3.342 13.529 ( 0.110 -8.113 0.000) 8.114 13.804 ( -7.925 -8.587 0.000) 11.685 13.975 ( 1.581 -9.345 0.000) 9.478 14.058 ( 0.574 -9.387 0.000) 9.405 15.720 ( 1.995 -2.717 0.000) 3.371 15.841 ( 6.042 -4.548 0.000) 7.562 15.892 ( -4.261 -5.227 0.000) 6.744 16.246 ( -4.951 -1.005 0.000) 5.052 16.537 ( 0.799 -7.813 0.000) 7.854 16.685 ( -2.646 -8.333 0.000) 8.743 16.759 ( 1.652 -7.751 0.000) 7.925 16.839 ( 1.937 -7.827 0.000) 8.063 ======================= Grid point 7 (6/72) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 26.009 12.451 0.000) 28.836 1.442 ( 24.707 20.281 0.000) 31.965 1.835 ( -24.553 7.489 0.000) 25.670 1.876 ( -19.300 19.115 0.000) 27.164 2.095 ( 2.926 18.950 0.000) 19.175 2.146 ( -1.885 16.360 0.000) 16.468 2.270 ( 30.817 17.679 0.000) 35.528 2.437 ( 3.056 5.190 0.000) 6.023 2.496 ( 0.924 2.309 0.000) 2.487 2.620 ( -6.170 14.364 0.000) 15.633 2.709 ( 8.575 28.094 0.000) 29.374 2.987 ( 13.557 2.249 0.000) 13.743 3.050 ( 4.023 12.732 0.000) 13.352 3.125 ( -20.151 14.305 0.000) 24.712 3.133 ( -3.138 18.715 0.000) 18.977 3.186 ( -8.378 6.045 0.000) 10.331 3.391 ( -0.559 2.201 0.000) 2.270 3.430 ( -6.587 3.851 0.000) 7.630 3.604 ( 3.143 19.216 0.000) 19.472 3.630 ( -0.311 21.257 0.000) 21.259 3.997 ( 7.703 0.365 0.000) 7.712 4.018 ( 0.695 21.229 0.000) 21.241 4.065 ( -2.271 20.098 0.000) 20.226 4.072 ( 2.645 2.263 0.000) 3.481 4.417 ( -2.050 0.120 0.000) 2.053 4.564 ( -2.982 0.508 0.000) 3.025 4.664 ( -1.005 5.583 0.000) 5.673 4.819 ( -2.644 5.184 0.000) 5.819 5.573 ( -4.586 1.302 0.000) 4.767 5.651 ( -7.391 -0.001 0.000) 7.391 5.938 ( 6.476 -3.645 0.000) 7.432 6.001 ( -0.992 -1.234 0.000) 1.583 6.085 ( -1.416 -5.193 0.000) 5.382 6.089 ( -1.538 -3.143 0.000) 3.499 6.377 ( 2.742 0.136 0.000) 2.745 6.451 ( -3.729 -0.070 0.000) 3.730 6.701 ( 3.992 -1.062 0.000) 4.131 6.797 ( -7.621 -0.280 0.000) 7.626 7.317 ( 1.138 -5.586 0.000) 5.700 7.343 ( -1.640 -4.807 0.000) 5.079 8.264 ( -1.925 21.997 0.000) 22.081 8.266 ( -2.782 24.593 0.000) 24.750 8.356 ( 1.913 0.041 0.000) 1.913 8.374 ( 2.219 -5.239 0.000) 5.690 8.421 ( 6.824 2.495 0.000) 7.266 8.528 ( -3.088 7.536 0.000) 8.144 8.796 ( 0.930 -4.059 0.000) 4.164 8.858 ( -2.174 -4.313 0.000) 4.830 9.045 ( 4.731 9.305 0.000) 10.439 9.051 ( 4.630 9.338 0.000) 10.423 9.486 ( -0.509 2.654 0.000) 2.702 9.516 ( -1.879 1.340 0.000) 2.308 9.580 ( -1.499 4.401 0.000) 4.649 9.588 ( 1.729 1.357 0.000) 2.198 9.771 ( 4.746 1.291 0.000) 4.918 9.851 ( -1.683 1.852 0.000) 2.502 9.940 ( 2.440 5.865 0.000) 6.352 9.965 ( 0.211 6.342 0.000) 6.345 10.645 ( 0.166 -6.022 0.000) 6.024 10.653 ( -0.796 -7.853 0.000) 7.893 10.790 ( 2.319 -4.571 0.000) 5.126 10.834 ( -1.820 -3.006 0.000) 3.514 11.074 ( 7.978 -3.190 0.000) 8.592 11.138 ( 0.805 -0.829 0.000) 1.155 11.198 ( 3.052 5.728 0.000) 6.490 11.231 ( -0.203 1.189 0.000) 1.206 11.286 ( 0.929 3.676 0.000) 3.791 11.479 ( -15.629 3.758 0.000) 16.075 11.502 ( 3.003 1.067 0.000) 3.187 11.579 ( -6.638 2.421 0.000) 7.066 12.455 ( 0.193 2.797 0.000) 2.804 12.462 ( -0.359 3.798 0.000) 3.815 13.557 ( 2.929 -8.878 0.000) 9.349 13.652 ( -6.893 -9.266 0.000) 11.549 14.012 ( 2.089 -8.936 0.000) 9.177 14.048 ( -1.405 -8.793 0.000) 8.904 15.764 ( 2.363 -2.845 0.000) 3.698 15.816 ( -3.252 -3.793 0.000) 4.997 15.981 ( 7.872 -3.859 0.000) 8.767 16.129 ( -7.114 -2.473 0.000) 7.531 16.570 ( 2.597 -8.464 0.000) 8.853 16.628 ( -3.137 -8.590 0.000) 9.145 16.802 ( 2.709 -7.551 0.000) 8.022 16.847 ( -1.310 -7.747 0.000) 7.857 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 0.000 29.152 0.000) 29.152 1.227 ( 0.000 29.239 0.000) 29.239 2.314 ( 0.000 33.549 0.000) 33.549 2.386 ( 0.000 3.880 0.000) 3.880 2.439 ( 0.000 8.696 0.000) 8.696 2.520 ( 0.000 27.083 0.000) 27.083 2.555 ( 0.000 16.984 0.000) 16.984 2.560 ( 0.000 14.112 0.000) 14.112 2.657 ( 0.000 20.449 0.000) 20.449 2.876 ( 0.000 0.273 0.000) 0.273 2.925 ( 0.000 -1.351 0.000) 1.351 3.133 ( 0.000 11.984 0.000) 11.984 3.167 ( 0.000 7.464 0.000) 7.464 3.270 ( 0.000 41.985 0.000) 41.985 3.498 ( 0.000 30.468 0.000) 30.468 3.539 ( 0.000 14.882 0.000) 14.882 3.677 ( 0.000 7.432 0.000) 7.432 3.744 ( 0.000 20.471 0.000) 20.471 3.893 ( 0.000 3.774 0.000) 3.774 3.933 ( 0.000 16.318 0.000) 16.318 4.058 ( 0.000 28.123 0.000) 28.123 4.447 ( 0.000 17.273 0.000) 17.273 4.507 ( 0.000 20.081 0.000) 20.081 4.616 ( 0.000 32.358 0.000) 32.358 4.753 ( 0.000 17.170 0.000) 17.170 4.770 ( 0.000 9.150 0.000) 9.150 4.960 ( 0.000 23.486 0.000) 23.486 5.050 ( 0.000 11.549 0.000) 11.549 5.531 ( 0.000 6.980 0.000) 6.980 5.851 ( 0.000 5.456 0.000) 5.456 5.980 ( 0.000 -6.015 0.000) 6.015 6.040 ( 0.000 4.892 0.000) 4.892 6.050 ( 0.000 -4.131 0.000) 4.131 6.077 ( 0.000 -2.651 0.000) 2.651 6.401 ( 0.000 -1.838 0.000) 1.838 6.421 ( 0.000 0.646 0.000) 0.646 6.446 ( 0.000 -5.723 0.000) 5.723 7.156 ( 0.000 -7.674 0.000) 7.674 7.183 ( 0.000 -3.519 0.000) 3.519 7.543 ( 0.000 -9.531 0.000) 9.531 7.668 ( 0.000 -0.877 0.000) 0.877 8.264 ( 0.000 -6.967 0.000) 6.967 8.271 ( 0.000 -0.011 0.000) 0.011 8.481 ( 0.000 -1.036 0.000) 1.036 8.634 ( 0.000 -0.927 0.000) 0.927 8.732 ( 0.000 16.040 0.000) 16.040 8.733 ( 0.000 -10.244 0.000) 10.244 8.859 ( 0.000 4.726 0.000) 4.726 9.204 ( 0.000 17.523 0.000) 17.523 9.226 ( 0.000 -4.673 0.000) 4.673 9.227 ( 0.000 12.435 0.000) 12.435 9.552 ( 0.000 3.669 0.000) 3.669 9.730 ( 0.000 5.598 0.000) 5.598 9.739 ( 0.000 3.779 0.000) 3.779 9.824 ( 0.000 -3.669 0.000) 3.669 9.836 ( 0.000 -3.229 0.000) 3.229 10.142 ( 0.000 11.734 0.000) 11.734 10.152 ( 0.000 16.661 0.000) 16.661 10.273 ( 0.000 -13.593 0.000) 13.593 10.558 ( 0.000 3.285 0.000) 3.285 10.670 ( 0.000 0.861 0.000) 0.861 10.834 ( 0.000 2.145 0.000) 2.145 11.046 ( 0.000 1.913 0.000) 1.913 11.100 ( 0.000 -0.411 0.000) 0.411 11.176 ( 0.000 3.896 0.000) 3.896 11.254 ( 0.000 2.080 0.000) 2.080 11.441 ( 0.000 6.417 0.000) 6.417 11.537 ( 0.000 7.701 0.000) 7.701 11.830 ( 0.000 -0.634 0.000) 0.634 12.133 ( 0.000 -0.536 0.000) 0.536 12.444 ( 0.000 -1.755 0.000) 1.755 12.527 ( 0.000 2.266 0.000) 2.266 13.301 ( 0.000 -15.293 0.000) 15.293 13.701 ( 0.000 -13.470 0.000) 13.470 13.704 ( 0.000 -15.872 0.000) 15.872 13.746 ( 0.000 -18.370 0.000) 18.370 15.620 ( 0.000 -4.698 0.000) 4.698 15.665 ( 0.000 -6.615 0.000) 6.615 15.749 ( 0.000 -12.503 0.000) 12.503 16.263 ( 0.000 -3.693 0.000) 3.693 16.375 ( 0.000 -9.815 0.000) 9.815 16.492 ( 0.000 -15.373 0.000) 15.373 16.533 ( 0.000 -11.966 0.000) 11.966 16.600 ( 0.000 -13.272 0.000) 13.272 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 11.595 25.483 0.000) 27.996 1.372 ( 17.402 23.183 0.000) 28.987 2.358 ( -8.838 10.309 0.000) 13.579 2.398 ( 0.930 7.260 0.000) 7.320 2.410 ( 3.488 15.047 0.000) 15.446 2.533 ( -4.942 20.292 0.000) 20.885 2.556 ( 0.343 24.161 0.000) 24.164 2.574 ( -1.306 21.168 0.000) 21.209 2.587 ( 3.891 18.982 0.000) 19.377 2.823 ( 6.249 5.984 0.000) 8.652 3.007 ( 6.570 1.628 0.000) 6.768 3.092 ( -8.395 10.848 0.000) 13.717 3.273 ( 5.477 28.159 0.000) 28.687 3.399 ( 12.035 21.515 0.000) 24.652 3.498 ( 1.459 18.618 0.000) 18.675 3.530 ( -0.738 15.082 0.000) 15.100 3.624 ( -5.457 16.833 0.000) 17.696 3.716 ( -0.648 16.046 0.000) 16.059 3.886 ( 0.984 4.547 0.000) 4.653 4.009 ( 4.903 16.619 0.000) 17.327 4.053 ( -0.258 26.590 0.000) 26.591 4.364 ( -9.380 21.478 0.000) 23.436 4.469 ( -1.028 15.661 0.000) 15.694 4.613 ( -0.545 32.396 0.000) 32.400 4.720 ( -6.091 2.059 0.000) 6.430 4.792 ( -12.692 22.454 0.000) 25.793 4.904 ( 6.006 14.181 0.000) 15.401 4.959 ( 0.471 27.460 0.000) 27.464 5.693 ( 9.484 0.160 0.000) 9.485 5.809 ( -4.349 5.879 0.000) 7.312 5.855 ( -12.178 4.511 0.000) 12.986 5.959 ( -0.237 -4.801 0.000) 4.807 6.053 ( -3.222 -3.963 0.000) 5.107 6.068 ( -1.296 -2.493 0.000) 2.810 6.362 ( -0.192 0.819 0.000) 0.841 6.454 ( 2.145 0.155 0.000) 2.151 6.553 ( 6.636 -4.079 0.000) 7.789 7.032 ( -13.894 -1.313 0.000) 13.956 7.171 ( 1.481 -7.171 0.000) 7.323 7.341 ( -6.129 -2.808 0.000) 6.741 7.979 ( 16.109 -9.588 0.000) 18.746 8.266 ( 0.324 -6.968 0.000) 6.976 8.312 ( 4.070 -0.777 0.000) 4.143 8.513 ( 2.731 1.551 0.000) 3.140 8.676 ( -0.850 5.976 0.000) 6.037 8.698 ( -3.902 -7.838 0.000) 8.756 8.741 ( 4.493 6.339 0.000) 7.769 8.840 ( -1.311 4.976 0.000) 5.146 9.207 ( 0.718 15.521 0.000) 15.538 9.230 ( 2.548 11.543 0.000) 11.821 9.360 ( 10.275 -0.896 0.000) 10.314 9.537 ( -0.222 2.608 0.000) 2.618 9.661 ( -3.818 4.964 0.000) 6.263 9.772 ( 0.599 2.924 0.000) 2.985 9.789 ( -1.316 1.322 0.000) 1.865 9.910 ( 1.584 0.864 0.000) 1.804 10.074 ( -2.005 7.881 0.000) 8.132 10.089 ( -2.117 7.834 0.000) 8.115 10.452 ( 11.338 -2.602 0.000) 11.632 10.606 ( 3.392 3.415 0.000) 4.814 10.640 ( -2.180 -2.159 0.000) 3.068 10.804 ( -3.012 0.205 0.000) 3.019 11.008 ( -4.843 -0.320 0.000) 4.853 11.053 ( 0.659 -0.684 0.000) 0.950 11.246 ( 4.042 4.593 0.000) 6.119 11.287 ( 2.919 4.025 0.000) 4.972 11.417 ( -1.956 6.008 0.000) 6.318 11.534 ( -0.402 5.683 0.000) 5.697 11.764 ( -7.354 1.037 0.000) 7.426 11.928 ( -16.504 3.054 0.000) 16.784 12.469 ( 1.509 -0.637 0.000) 1.638 12.540 ( 1.018 3.324 0.000) 3.476 13.296 ( -0.203 -15.270 0.000) 15.272 13.557 ( -9.422 -16.498 0.000) 18.998 13.725 ( 1.960 -15.724 0.000) 15.845 13.808 ( 1.740 -15.681 0.000) 15.777 15.643 ( 1.908 -5.336 0.000) 5.667 15.729 ( -1.695 -10.876 0.000) 11.007 15.731 ( 6.437 -5.996 0.000) 8.797 16.205 ( -5.501 -3.577 0.000) 6.561 16.352 ( -1.278 -11.065 0.000) 11.139 16.456 ( -2.773 -14.761 0.000) 15.019 16.558 ( 1.923 -12.409 0.000) 12.558 16.631 ( 1.999 -13.105 0.000) 13.256 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 17.948 17.876 0.000) 25.331 1.787 ( 21.846 15.480 0.000) 26.774 2.037 ( -17.558 12.408 0.000) 21.500 2.237 ( -18.236 16.131 0.000) 24.346 2.472 ( 1.468 12.617 0.000) 12.702 2.479 ( 1.341 10.192 0.000) 10.279 2.598 ( 2.358 14.469 0.000) 14.659 2.611 ( 1.297 16.601 0.000) 16.652 2.714 ( 8.259 23.861 0.000) 25.250 2.891 ( -10.296 12.777 0.000) 16.409 3.039 ( 11.368 5.423 0.000) 12.595 3.124 ( 3.326 3.609 0.000) 4.907 3.381 ( 3.254 20.399 0.000) 20.657 3.437 ( -5.820 10.813 0.000) 12.280 3.525 ( 2.504 16.915 0.000) 17.100 3.556 ( 5.955 32.894 0.000) 33.429 3.576 ( -1.930 21.436 0.000) 21.523 3.703 ( -3.541 28.209 0.000) 28.431 4.005 ( 9.253 1.396 0.000) 9.358 4.061 ( 1.845 25.175 0.000) 25.243 4.068 ( 0.647 13.200 0.000) 13.216 4.160 ( -7.505 16.275 0.000) 17.922 4.460 ( -1.824 9.660 0.000) 9.831 4.531 ( -10.357 2.359 0.000) 10.623 4.569 ( -4.303 29.560 0.000) 29.871 4.589 ( -2.680 28.949 0.000) 29.073 5.002 ( 3.823 27.312 0.000) 27.578 5.040 ( 2.735 18.978 0.000) 19.174 5.635 ( -3.410 5.654 0.000) 6.602 5.699 ( -6.619 5.524 0.000) 8.621 5.872 ( 5.492 -2.096 0.000) 5.878 5.962 ( -3.716 -6.878 0.000) 7.817 5.984 ( 0.845 -0.598 0.000) 1.035 6.027 ( -2.548 -2.680 0.000) 3.698 6.394 ( 2.994 1.881 0.000) 3.536 6.454 ( -2.371 0.543 0.000) 2.432 6.677 ( 6.152 -1.269 0.000) 6.282 6.805 ( -8.226 1.103 0.000) 8.299 7.208 ( 2.307 -5.786 0.000) 6.229 7.261 ( -3.216 -4.074 0.000) 5.191 8.202 ( 6.800 -11.396 0.000) 13.270 8.266 ( -0.872 -9.020 0.000) 9.062 8.424 ( 7.178 -0.904 0.000) 7.234 8.552 ( -1.858 6.703 0.000) 6.956 8.597 ( -3.024 -5.080 0.000) 5.912 8.627 ( -2.723 7.790 0.000) 8.252 8.820 ( 1.795 2.747 0.000) 3.282 8.827 ( 0.001 6.352 0.000) 6.352 9.254 ( 3.803 11.079 0.000) 11.714 9.290 ( 1.738 14.425 0.000) 14.530 9.512 ( 3.607 0.359 0.000) 3.625 9.551 ( 0.605 2.857 0.000) 2.920 9.625 ( 0.271 2.017 0.000) 2.035 9.690 ( -7.354 5.079 0.000) 8.937 9.831 ( 7.296 4.015 0.000) 8.327 9.927 ( -0.170 6.316 0.000) 6.318 10.079 ( 1.061 6.806 0.000) 6.889 10.088 ( 0.068 2.414 0.000) 2.415 10.576 ( 0.382 2.215 0.000) 2.247 10.580 ( -1.896 2.264 0.000) 2.953 10.688 ( 3.486 -4.142 0.000) 5.414 10.744 ( -2.511 -4.385 0.000) 5.053 11.000 ( 4.037 -3.547 0.000) 5.374 11.059 ( -0.767 -4.062 0.000) 4.134 11.316 ( 2.880 6.320 0.000) 6.945 11.337 ( 1.250 6.545 0.000) 6.663 11.413 ( 3.683 7.621 0.000) 8.464 11.525 ( 0.078 1.736 0.000) 1.737 11.573 ( -10.067 5.292 0.000) 11.373 11.624 ( -12.916 2.629 0.000) 13.181 12.510 ( 2.595 2.317 0.000) 3.479 12.547 ( -0.779 4.263 0.000) 4.333 13.309 ( 1.967 -16.194 0.000) 16.313 13.391 ( -6.810 -17.147 0.000) 18.450 13.770 ( 2.407 -15.490 0.000) 15.676 13.808 ( -1.337 -15.368 0.000) 15.426 15.676 ( 1.301 -6.354 0.000) 6.486 15.698 ( -1.310 -8.152 0.000) 8.257 15.890 ( 9.250 -5.039 0.000) 10.534 16.066 ( -8.538 -3.982 0.000) 9.421 16.353 ( 1.506 -13.325 0.000) 13.410 16.399 ( -2.917 -14.449 0.000) 14.740 16.603 ( 2.606 -12.389 0.000) 12.660 16.643 ( -0.985 -12.738 0.000) 12.776 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 0.000 24.861 0.000) 24.861 1.744 ( 0.000 23.596 0.000) 23.596 2.466 ( 0.000 4.219 0.000) 4.219 2.521 ( 0.000 3.509 0.000) 3.509 2.540 ( 0.000 3.911 0.000) 3.911 2.839 ( 0.000 -0.697 0.000) 0.697 2.874 ( 0.000 0.906 0.000) 0.906 2.885 ( 0.000 16.131 0.000) 16.131 2.981 ( 0.000 9.747 0.000) 9.747 3.042 ( 0.000 18.379 0.000) 18.379 3.150 ( 0.000 29.125 0.000) 29.125 3.316 ( 0.000 13.858 0.000) 13.858 3.419 ( 0.000 17.225 0.000) 17.225 3.826 ( 0.000 15.194 0.000) 15.194 3.864 ( 0.000 11.221 0.000) 11.221 3.933 ( 0.000 3.506 0.000) 3.506 4.035 ( 0.000 15.590 0.000) 15.590 4.085 ( 0.000 18.772 0.000) 18.772 4.139 ( 0.000 7.791 0.000) 7.791 4.221 ( 0.000 51.588 0.000) 51.588 4.614 ( 0.000 25.093 0.000) 25.093 4.627 ( 0.000 2.304 0.000) 2.304 4.767 ( 0.000 -1.555 0.000) 1.555 4.924 ( 0.000 19.987 0.000) 19.987 5.208 ( 0.000 27.603 0.000) 27.603 5.336 ( 0.000 38.017 0.000) 38.017 5.524 ( 0.000 32.975 0.000) 32.975 5.627 ( 0.000 36.982 0.000) 36.982 5.750 ( 0.000 11.724 0.000) 11.724 5.819 ( 0.000 -10.128 0.000) 10.128 6.007 ( 0.000 4.614 0.000) 4.614 6.010 ( 0.000 -3.242 0.000) 3.242 6.010 ( 0.000 10.323 0.000) 10.323 6.204 ( 0.000 11.565 0.000) 11.565 6.366 ( 0.000 -1.516 0.000) 1.516 6.414 ( 0.000 5.525 0.000) 5.525 6.454 ( 0.000 3.269 0.000) 3.269 6.989 ( 0.000 -9.355 0.000) 9.355 7.121 ( 0.000 -2.776 0.000) 2.776 7.361 ( 0.000 -8.586 0.000) 8.586 7.655 ( 0.000 -0.526 0.000) 0.526 8.053 ( 0.000 -13.946 0.000) 13.946 8.235 ( 0.000 -4.330 0.000) 4.330 8.480 ( 0.000 -15.127 0.000) 15.127 8.494 ( 0.000 2.432 0.000) 2.432 8.641 ( 0.000 1.433 0.000) 1.433 8.918 ( 0.000 1.125 0.000) 1.125 8.939 ( 0.000 6.195 0.000) 6.195 9.186 ( 0.000 0.688 0.000) 0.688 9.323 ( 0.000 -1.401 0.000) 1.401 9.439 ( 0.000 4.091 0.000) 4.091 9.621 ( 0.000 0.508 0.000) 0.508 9.693 ( 0.000 -10.405 0.000) 10.405 9.788 ( 0.000 3.523 0.000) 3.523 9.831 ( 0.000 4.342 0.000) 4.342 9.842 ( 0.000 0.682 0.000) 0.682 10.083 ( 0.000 -0.119 0.000) 0.119 10.242 ( 0.000 4.629 0.000) 4.629 10.528 ( 0.000 20.772 0.000) 20.772 10.627 ( 0.000 2.368 0.000) 2.368 10.913 ( 0.000 18.070 0.000) 18.070 10.941 ( 0.000 7.401 0.000) 7.401 11.056 ( 0.000 -0.857 0.000) 0.857 11.114 ( 0.000 2.106 0.000) 2.106 11.291 ( 0.000 8.150 0.000) 8.150 11.348 ( 0.000 7.954 0.000) 7.954 11.545 ( 0.000 4.152 0.000) 4.152 11.653 ( 0.000 4.202 0.000) 4.202 11.823 ( 0.000 -0.008 0.000) 0.008 12.117 ( 0.000 -1.090 0.000) 1.090 12.386 ( 0.000 -4.481 0.000) 4.481 12.490 ( 0.000 -8.158 0.000) 8.158 12.978 ( 0.000 -17.078 0.000) 17.078 13.382 ( 0.000 -16.246 0.000) 16.246 13.384 ( 0.000 -17.150 0.000) 17.150 13.397 ( 0.000 -17.278 0.000) 17.278 15.484 ( 0.000 -14.363 0.000) 14.363 15.529 ( 0.000 -4.532 0.000) 4.532 15.531 ( 0.000 -7.048 0.000) 7.048 16.155 ( 0.000 -7.824 0.000) 7.824 16.158 ( 0.000 -18.477 0.000) 18.477 16.159 ( 0.000 -12.029 0.000) 12.029 16.283 ( 0.000 -13.430 0.000) 13.430 16.318 ( 0.000 -14.996 0.000) 14.996 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 6.394 21.435 0.000) 22.369 1.815 ( 9.785 21.821 0.000) 23.915 2.471 ( -8.499 4.049 0.000) 9.414 2.498 ( 3.100 4.336 0.000) 5.330 2.523 ( 1.119 3.305 0.000) 3.489 2.766 ( -7.369 3.727 0.000) 8.258 2.889 ( 2.979 9.206 0.000) 9.676 2.946 ( -3.076 9.638 0.000) 10.117 2.951 ( 5.214 11.810 0.000) 12.910 3.145 ( 6.809 14.052 0.000) 15.615 3.171 ( 3.046 27.135 0.000) 27.305 3.271 ( -3.163 13.650 0.000) 14.012 3.515 ( 7.308 12.825 0.000) 14.761 3.788 ( -6.670 13.228 0.000) 14.815 3.792 ( -2.597 12.291 0.000) 12.562 3.947 ( -3.758 13.255 0.000) 13.777 3.967 ( 3.648 6.891 0.000) 7.797 4.018 ( -1.887 11.808 0.000) 11.958 4.252 ( 2.512 10.253 0.000) 10.556 4.285 ( 6.036 49.426 0.000) 49.793 4.561 ( -5.736 19.027 0.000) 19.873 4.706 ( 6.859 11.172 0.000) 13.109 4.715 ( -4.058 4.183 0.000) 5.828 4.820 ( -8.922 19.346 0.000) 21.304 5.306 ( 8.410 24.843 0.000) 26.228 5.308 ( -2.904 36.209 0.000) 36.325 5.379 ( -11.827 33.659 0.000) 35.676 5.633 ( 0.539 37.078 0.000) 37.082 5.769 ( 0.325 7.058 0.000) 7.065 5.812 ( -0.362 -9.144 0.000) 9.151 5.945 ( -5.548 0.726 0.000) 5.595 6.035 ( 2.430 10.208 0.000) 10.493 6.039 ( 2.032 9.858 0.000) 10.065 6.085 ( -8.157 12.253 0.000) 14.720 6.426 ( 1.168 4.944 0.000) 5.080 6.471 ( 1.055 2.032 0.000) 2.289 6.490 ( 8.861 -0.023 0.000) 8.861 7.017 ( 2.723 -8.662 0.000) 9.080 7.018 ( -9.007 -0.170 0.000) 9.009 7.273 ( -5.395 -4.206 0.000) 6.841 7.804 ( 10.114 -7.968 0.000) 12.876 8.048 ( -0.508 -14.298 0.000) 14.307 8.270 ( 3.439 -4.350 0.000) 5.546 8.437 ( -1.006 -11.444 0.000) 11.488 8.592 ( 5.576 0.551 0.000) 5.603 8.657 ( 0.780 -1.316 0.000) 1.530 8.889 ( -2.552 0.083 0.000) 2.553 8.912 ( -1.417 6.061 0.000) 6.224 9.311 ( 11.327 1.294 0.000) 11.400 9.393 ( 6.239 0.035 0.000) 6.239 9.400 ( -1.935 2.588 0.000) 3.231 9.603 ( 1.151 3.068 0.000) 3.277 9.769 ( -6.305 2.139 0.000) 6.657 9.774 ( 1.490 -5.011 0.000) 5.228 9.828 ( 0.114 3.155 0.000) 3.157 9.880 ( 10.127 0.057 0.000) 10.127 10.123 ( 3.764 3.314 0.000) 5.015 10.186 ( -5.585 7.001 0.000) 8.955 10.572 ( -4.079 -2.301 0.000) 4.683 10.630 ( 8.931 16.599 0.000) 18.849 10.865 ( -8.042 4.843 0.000) 9.387 10.890 ( -1.692 17.371 0.000) 17.453 11.024 ( -6.026 2.430 0.000) 6.497 11.042 ( -1.935 -0.931 0.000) 2.147 11.358 ( 4.873 6.886 0.000) 8.436 11.396 ( 4.096 7.509 0.000) 8.554 11.496 ( -3.525 2.143 0.000) 4.125 11.652 ( -0.455 6.353 0.000) 6.370 11.784 ( -4.943 1.014 0.000) 5.046 11.973 ( -12.250 2.345 0.000) 12.473 12.423 ( 3.468 -4.684 0.000) 5.828 12.537 ( 4.049 -5.605 0.000) 6.915 12.973 ( -0.588 -16.966 0.000) 16.977 13.208 ( -10.782 -17.704 0.000) 20.729 13.402 ( 1.866 -16.528 0.000) 16.633 13.480 ( 2.012 -17.340 0.000) 17.456 15.493 ( 0.906 -13.003 0.000) 13.034 15.514 ( 0.608 -7.535 0.000) 7.560 15.628 ( 7.081 -4.790 0.000) 8.549 16.070 ( -4.644 -11.817 0.000) 12.697 16.134 ( -2.153 -17.883 0.000) 18.012 16.149 ( -3.877 -8.193 0.000) 9.064 16.301 ( 1.763 -13.676 0.000) 13.789 16.353 ( 2.484 -15.126 0.000) 15.329 ======================= Grid point 17 (12/72) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 10.449 15.860 0.000) 18.993 2.068 ( 11.788 13.639 0.000) 18.028 2.278 ( -6.152 11.621 0.000) 13.149 2.490 ( -12.991 10.214 0.000) 16.525 2.563 ( 2.338 2.468 0.000) 3.400 2.593 ( -2.639 3.703 0.000) 4.548 2.888 ( -0.900 3.882 0.000) 3.985 2.907 ( -1.120 8.736 0.000) 8.808 3.065 ( 4.958 14.559 0.000) 15.380 3.144 ( -3.633 18.451 0.000) 18.805 3.291 ( 7.935 20.689 0.000) 22.159 3.333 ( 4.754 15.229 0.000) 15.954 3.592 ( -0.019 10.923 0.000) 10.923 3.645 ( -6.952 12.182 0.000) 14.026 3.793 ( 3.829 10.389 0.000) 11.072 3.893 ( -4.950 11.307 0.000) 12.343 4.065 ( 8.859 8.769 0.000) 12.465 4.079 ( 7.251 6.992 0.000) 10.073 4.231 ( -3.650 6.958 0.000) 7.857 4.322 ( -9.838 17.252 0.000) 19.860 4.482 ( 5.103 27.805 0.000) 28.270 4.628 ( -9.168 22.286 0.000) 24.098 4.692 ( 3.198 22.645 0.000) 22.869 4.790 ( -2.037 25.200 0.000) 25.282 5.191 ( -3.704 31.619 0.000) 31.835 5.231 ( -4.610 32.067 0.000) 32.397 5.491 ( 9.706 22.722 0.000) 24.708 5.626 ( -2.724 33.137 0.000) 33.249 5.762 ( -0.231 5.658 0.000) 5.663 5.799 ( -3.727 -5.782 0.000) 6.879 5.852 ( 0.843 5.815 0.000) 5.876 5.939 ( -6.578 10.171 0.000) 12.113 6.075 ( 1.237 13.609 0.000) 13.665 6.076 ( 1.273 14.117 0.000) 14.175 6.452 ( 1.377 3.873 0.000) 4.110 6.474 ( -0.699 1.759 0.000) 1.893 6.667 ( 9.189 1.161 0.000) 9.262 6.840 ( -8.864 2.640 0.000) 9.249 7.086 ( 4.219 -6.890 0.000) 8.079 7.175 ( -4.908 -4.989 0.000) 6.998 7.960 ( 5.582 -12.898 0.000) 14.054 8.028 ( -1.876 -14.462 0.000) 14.583 8.355 ( 4.736 -6.169 0.000) 7.778 8.421 ( -1.638 -10.807 0.000) 10.931 8.647 ( -0.120 3.149 0.000) 3.151 8.651 ( -0.955 -1.332 0.000) 1.639 8.877 ( 1.949 -0.482 0.000) 2.008 8.905 ( -0.216 3.617 0.000) 3.624 9.414 ( 3.308 3.740 0.000) 4.993 9.473 ( 1.028 1.242 0.000) 1.612 9.541 ( 7.861 3.472 0.000) 8.593 9.623 ( -0.270 3.633 0.000) 3.643 9.675 ( -0.554 2.946 0.000) 2.997 9.745 ( -4.954 0.422 0.000) 4.972 9.880 ( 6.422 1.430 0.000) 6.579 10.016 ( -3.587 -3.152 0.000) 4.775 10.122 ( 5.677 11.691 0.000) 12.997 10.190 ( 1.439 7.387 0.000) 7.525 10.528 ( 0.629 -6.638 0.000) 6.668 10.643 ( -10.520 -1.936 0.000) 10.697 10.813 ( 5.592 14.208 0.000) 15.269 10.861 ( -1.232 16.381 0.000) 16.427 10.949 ( -0.840 -1.401 0.000) 1.634 10.987 ( -3.160 -3.964 0.000) 5.069 11.447 ( 3.673 7.197 0.000) 8.080 11.467 ( 2.221 7.030 0.000) 7.372 11.478 ( 3.452 -0.091 0.000) 3.453 11.625 ( -10.168 1.041 0.000) 10.221 11.642 ( 0.412 9.262 0.000) 9.271 11.737 ( -10.040 8.068 0.000) 12.880 12.523 ( 6.189 -1.502 0.000) 6.369 12.594 ( 0.265 -0.469 0.000) 0.539 12.960 ( -0.130 -18.742 0.000) 18.742 13.018 ( -7.207 -20.076 0.000) 21.331 13.445 ( 2.327 -17.016 0.000) 17.174 13.483 ( -1.303 -17.309 0.000) 17.358 15.514 ( 1.069 -10.431 0.000) 10.486 15.526 ( 0.087 -8.730 0.000) 8.731 15.791 ( 9.278 -5.434 0.000) 10.752 15.963 ( -7.614 -7.653 0.000) 10.795 16.079 ( -1.465 -13.870 0.000) 13.947 16.090 ( -1.968 -16.832 0.000) 16.947 16.344 ( 2.406 -13.850 0.000) 14.057 16.376 ( -0.400 -14.324 0.000) 14.329 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 0.000 15.994 0.000) 15.994 2.140 ( 0.000 18.055 0.000) 18.055 2.546 ( 0.000 4.047 0.000) 4.047 2.556 ( 0.000 0.288 0.000) 0.288 2.603 ( 0.000 2.676 0.000) 2.676 2.780 ( 0.000 -3.742 0.000) 3.742 2.902 ( 0.000 1.916 0.000) 1.916 3.047 ( 0.000 -0.573 0.000) 0.573 3.168 ( 0.000 13.559 0.000) 13.559 3.355 ( 0.000 13.914 0.000) 13.914 3.601 ( 0.000 16.525 0.000) 16.525 3.680 ( 0.000 19.202 0.000) 19.202 3.777 ( 0.000 18.976 0.000) 18.976 4.069 ( 0.000 11.880 0.000) 11.880 4.080 ( 0.000 10.250 0.000) 10.250 4.127 ( 0.000 15.362 0.000) 15.362 4.202 ( 0.000 5.513 0.000) 5.513 4.297 ( 0.000 8.868 0.000) 8.868 4.361 ( 0.000 8.232 0.000) 8.232 4.684 ( 0.000 5.005 0.000) 5.005 4.750 ( 0.000 0.546 0.000) 0.546 4.902 ( 0.000 11.614 0.000) 11.614 5.143 ( 0.000 3.290 0.000) 3.290 5.240 ( 0.000 43.420 0.000) 43.420 5.599 ( 0.000 -10.854 0.000) 10.854 5.610 ( 0.000 4.377 0.000) 4.377 5.776 ( 0.000 -3.079 0.000) 3.079 5.898 ( 0.000 14.360 0.000) 14.360 6.154 ( 0.000 31.588 0.000) 31.588 6.160 ( 0.000 2.355 0.000) 2.355 6.195 ( 0.000 33.267 0.000) 33.267 6.276 ( 0.000 9.581 0.000) 9.581 6.360 ( 0.000 32.718 0.000) 32.718 6.365 ( 0.000 6.974 0.000) 6.974 6.522 ( 0.000 24.231 0.000) 24.231 6.608 ( 0.000 13.277 0.000) 13.277 6.745 ( 0.000 25.579 0.000) 25.579 6.819 ( 0.000 -6.664 0.000) 6.664 7.083 ( 0.000 -0.549 0.000) 0.549 7.244 ( 0.000 -2.289 0.000) 2.289 7.635 ( 0.000 -2.091 0.000) 2.091 7.772 ( 0.000 -13.664 0.000) 13.664 8.097 ( 0.000 -9.701 0.000) 9.701 8.161 ( 0.000 -17.575 0.000) 17.575 8.572 ( 0.000 5.292 0.000) 5.292 8.667 ( 0.000 0.797 0.000) 0.797 8.916 ( 0.000 -0.861 0.000) 0.861 9.019 ( 0.000 2.614 0.000) 2.614 9.235 ( 0.000 4.093 0.000) 4.093 9.298 ( 0.000 1.138 0.000) 1.138 9.312 ( 0.000 -12.084 0.000) 12.084 9.562 ( 0.000 -4.414 0.000) 4.414 9.563 ( 0.000 -4.193 0.000) 4.193 9.734 ( 0.000 -6.293 0.000) 6.293 9.895 ( 0.000 2.815 0.000) 2.815 9.985 ( 0.000 14.512 0.000) 14.512 10.248 ( 0.000 10.734 0.000) 10.734 10.407 ( 0.000 11.327 0.000) 11.327 10.601 ( 0.000 -5.656 0.000) 5.656 10.897 ( 0.000 16.195 0.000) 16.195 11.017 ( 0.000 -3.033 0.000) 3.033 11.079 ( 0.000 6.619 0.000) 6.619 11.185 ( 0.000 5.154 0.000) 5.154 11.193 ( 0.000 9.889 0.000) 9.889 11.469 ( 0.000 8.574 0.000) 8.574 11.542 ( 0.000 9.515 0.000) 9.515 11.611 ( 0.000 3.672 0.000) 3.672 11.690 ( 0.000 -1.653 0.000) 1.653 11.825 ( 0.000 -0.235 0.000) 0.235 12.096 ( 0.000 -0.522 0.000) 0.522 12.194 ( 0.000 -19.509 0.000) 19.509 12.277 ( 0.000 -5.842 0.000) 5.842 12.690 ( 0.000 -11.176 0.000) 11.176 13.060 ( 0.000 -16.829 0.000) 16.829 13.108 ( 0.000 -11.662 0.000) 11.662 13.123 ( 0.000 -10.348 0.000) 10.348 15.210 ( 0.000 -13.479 0.000) 13.479 15.391 ( 0.000 -7.606 0.000) 7.606 15.446 ( 0.000 -4.126 0.000) 4.126 15.795 ( 0.000 -18.488 0.000) 18.488 15.922 ( 0.000 -12.125 0.000) 12.125 15.938 ( 0.000 -14.391 0.000) 14.391 16.026 ( 0.000 -12.902 0.000) 12.902 16.055 ( 0.000 -12.018 0.000) 12.018 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 2.934 14.561 0.000) 14.853 2.196 ( 5.554 16.966 0.000) 17.852 2.521 ( -4.699 1.207 0.000) 4.852 2.574 ( 2.779 3.524 0.000) 4.488 2.577 ( 0.177 2.410 0.000) 2.417 2.761 ( -1.861 -2.288 0.000) 2.949 2.967 ( 3.787 1.722 0.000) 4.160 3.007 ( -6.127 -0.392 0.000) 6.140 3.199 ( 3.876 11.719 0.000) 12.343 3.403 ( 6.155 12.208 0.000) 13.672 3.611 ( 1.629 17.902 0.000) 17.976 3.630 ( -4.131 18.909 0.000) 19.355 3.807 ( 2.492 15.993 0.000) 16.186 4.021 ( -5.158 9.760 0.000) 11.039 4.031 ( -3.060 13.794 0.000) 14.129 4.144 ( -5.551 7.013 0.000) 8.944 4.171 ( 3.904 13.208 0.000) 13.773 4.204 ( -1.457 10.424 0.000) 10.526 4.445 ( 0.130 10.724 0.000) 10.725 4.654 ( -9.326 1.746 0.000) 9.488 4.833 ( 14.159 1.442 0.000) 14.232 4.859 ( -3.363 10.353 0.000) 10.885 5.030 ( -9.085 4.251 0.000) 10.031 5.290 ( 4.231 39.661 0.000) 39.886 5.588 ( -1.310 -8.329 0.000) 8.431 5.697 ( 6.422 3.604 0.000) 7.364 5.769 ( -0.718 0.454 0.000) 0.849 5.862 ( -3.450 16.816 0.000) 17.167 6.056 ( -9.400 26.777 0.000) 28.379 6.080 ( -2.779 18.427 0.000) 18.635 6.254 ( 3.893 16.618 0.000) 17.068 6.321 ( 1.421 20.529 0.000) 20.578 6.359 ( 0.957 29.172 0.000) 29.188 6.415 ( 3.832 4.149 0.000) 5.648 6.561 ( 3.465 25.833 0.000) 26.065 6.615 ( 0.508 15.087 0.000) 15.095 6.743 ( 0.147 22.329 0.000) 22.329 6.856 ( 3.757 -6.598 0.000) 7.592 7.037 ( -4.096 2.815 0.000) 4.970 7.191 ( -5.279 -3.029 0.000) 6.087 7.675 ( 3.224 -5.724 0.000) 6.569 7.763 ( -0.655 -13.697 0.000) 13.712 8.133 ( 3.211 -9.549 0.000) 10.075 8.167 ( 0.906 -15.351 0.000) 15.378 8.642 ( -1.718 -0.240 0.000) 1.734 8.648 ( 6.815 4.413 0.000) 8.119 8.868 ( -4.725 -1.427 0.000) 4.936 9.006 ( -1.171 4.168 0.000) 4.329 9.321 ( 2.611 -8.231 0.000) 8.635 9.345 ( 8.204 1.740 0.000) 8.387 9.375 ( 7.982 -0.201 0.000) 7.984 9.592 ( 3.118 -3.920 0.000) 5.009 9.652 ( 6.047 -4.912 0.000) 7.791 9.707 ( -1.773 -3.709 0.000) 4.111 9.907 ( 1.045 3.746 0.000) 3.889 10.018 ( 3.323 12.441 0.000) 12.877 10.279 ( 3.307 9.697 0.000) 10.246 10.384 ( -2.952 11.111 0.000) 11.496 10.502 ( -6.710 -4.311 0.000) 7.975 10.897 ( -5.567 7.438 0.000) 9.291 10.967 ( -7.694 6.240 0.000) 9.906 10.970 ( -4.861 -4.816 0.000) 6.843 11.126 ( -2.907 8.745 0.000) 9.215 11.195 ( -1.204 11.574 0.000) 11.637 11.460 ( -0.924 1.020 0.000) 1.377 11.549 ( 1.932 5.828 0.000) 6.140 11.557 ( -1.445 6.520 0.000) 6.678 11.753 ( 3.424 2.952 0.000) 4.521 11.807 ( -4.200 1.508 0.000) 4.463 12.036 ( -6.141 4.269 0.000) 7.479 12.284 ( 3.320 -8.628 0.000) 9.245 12.299 ( 9.137 -16.323 0.000) 18.706 12.687 ( -0.943 -11.420 0.000) 11.458 12.921 ( -10.537 -12.516 0.000) 16.360 13.120 ( 1.120 -12.132 0.000) 12.183 13.171 ( 1.483 -13.890 0.000) 13.969 15.242 ( 2.999 -12.575 0.000) 12.928 15.364 ( -0.826 -7.856 0.000) 7.900 15.532 ( 6.319 -5.433 0.000) 8.333 15.785 ( -0.936 -17.635 0.000) 17.660 15.806 ( -5.600 -14.253 0.000) 15.314 15.987 ( -3.833 -9.316 0.000) 10.074 16.041 ( 1.559 -12.989 0.000) 13.082 16.061 ( 3.360 -14.678 0.000) 15.058 ======================= Grid point 22 (15/72) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 4.845 10.801 0.000) 11.838 2.305 ( 1.164 10.271 0.000) 10.337 2.469 ( 4.391 7.989 0.000) 9.116 2.602 ( 1.796 1.673 0.000) 2.454 2.618 ( 0.119 2.920 0.000) 2.922 2.672 ( -9.689 4.628 0.000) 10.737 2.886 ( -0.440 -1.446 0.000) 1.511 2.959 ( -4.253 -0.273 0.000) 4.262 3.337 ( 9.234 11.460 0.000) 14.717 3.494 ( -4.773 14.302 0.000) 15.077 3.609 ( 7.179 13.373 0.000) 15.178 3.672 ( 3.129 16.748 0.000) 17.038 3.836 ( 0.101 13.858 0.000) 13.858 3.906 ( -6.507 13.583 0.000) 15.061 3.984 ( -0.266 10.376 0.000) 10.379 4.036 ( -4.910 4.981 0.000) 6.994 4.245 ( 6.149 10.896 0.000) 12.511 4.271 ( 6.104 12.160 0.000) 13.606 4.388 ( -5.004 10.854 0.000) 11.952 4.434 ( -11.942 5.224 0.000) 13.034 4.818 ( -0.088 8.840 0.000) 8.841 4.873 ( -5.939 7.045 0.000) 9.214 5.126 ( 14.252 2.094 0.000) 14.405 5.323 ( -4.086 16.242 0.000) 16.748 5.580 ( 3.122 12.843 0.000) 13.217 5.704 ( -6.906 12.698 0.000) 14.455 5.773 ( 1.791 3.796 0.000) 4.197 5.825 ( -1.697 12.407 0.000) 12.522 5.944 ( 1.152 23.949 0.000) 23.977 6.021 ( -4.019 19.624 0.000) 20.032 6.295 ( 1.417 24.593 0.000) 24.634 6.323 ( -1.045 23.952 0.000) 23.975 6.412 ( 3.331 16.478 0.000) 16.811 6.453 ( -0.371 10.053 0.000) 10.060 6.625 ( 1.536 24.414 0.000) 24.462 6.625 ( 0.579 19.522 0.000) 19.531 6.791 ( 6.039 13.055 0.000) 14.384 6.933 ( -6.883 8.691 0.000) 11.087 6.950 ( 5.584 -6.193 0.000) 8.339 7.067 ( -6.614 -5.910 0.000) 8.870 7.728 ( 1.919 -10.404 0.000) 10.580 7.751 ( -0.693 -12.957 0.000) 12.975 8.190 ( 1.861 -10.442 0.000) 10.607 8.193 ( 1.243 -12.548 0.000) 12.609 8.632 ( 1.345 -0.003 0.000) 1.345 8.697 ( -4.151 2.292 0.000) 4.742 8.862 ( 6.490 0.088 0.000) 6.490 8.969 ( -3.355 3.495 0.000) 4.845 9.394 ( 3.973 -4.406 0.000) 5.933 9.443 ( 0.638 -3.121 0.000) 3.185 9.536 ( 7.049 -3.338 0.000) 7.799 9.638 ( -1.018 -2.394 0.000) 2.601 9.718 ( 2.225 2.367 0.000) 3.249 9.722 ( 1.281 -1.784 0.000) 2.196 9.964 ( 6.164 7.014 0.000) 9.338 10.070 ( -0.904 8.923 0.000) 8.969 10.349 ( 4.404 1.001 0.000) 4.516 10.363 ( 4.449 6.878 0.000) 8.192 10.429 ( -2.228 6.296 0.000) 6.679 10.597 ( -17.663 -0.251 0.000) 17.665 10.869 ( -3.292 -7.494 0.000) 8.186 10.891 ( -4.264 -2.002 0.000) 4.710 11.127 ( 1.612 13.386 0.000) 13.482 11.157 ( -1.847 12.305 0.000) 12.443 11.470 ( 4.625 -0.017 0.000) 4.625 11.584 ( 2.358 6.077 0.000) 6.518 11.595 ( 1.400 4.928 0.000) 5.123 11.643 ( -10.933 1.044 0.000) 10.983 11.810 ( 3.061 7.020 0.000) 7.658 11.900 ( -6.539 8.168 0.000) 10.463 12.434 ( 10.739 -7.566 0.000) 13.136 12.481 ( 8.285 -11.148 0.000) 13.889 12.634 ( -4.468 -13.300 0.000) 14.031 12.692 ( -12.254 -11.990 0.000) 17.144 13.147 ( 1.541 -13.144 0.000) 13.234 13.173 ( -0.902 -14.041 0.000) 14.070 15.307 ( 3.239 -10.656 0.000) 11.138 15.351 ( -1.164 -9.067 0.000) 9.142 15.655 ( 5.590 -9.845 0.000) 11.322 15.725 ( -2.858 -15.028 0.000) 15.298 15.779 ( 1.406 -13.762 0.000) 13.834 15.871 ( -6.864 -8.996 0.000) 11.316 16.081 ( 2.155 -13.153 0.000) 13.328 16.103 ( 0.353 -13.622 0.000) 13.626 ======================= Grid point 25 (16/72) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 0.000 8.794 0.000) 8.794 2.407 ( 0.000 9.101 0.000) 9.101 2.542 ( 0.000 -1.343 0.000) 1.343 2.625 ( 0.000 4.199 0.000) 4.199 2.658 ( 0.000 3.678 0.000) 3.678 2.708 ( 0.000 -3.553 0.000) 3.553 2.938 ( 0.000 1.476 0.000) 1.476 3.012 ( 0.000 -2.571 0.000) 2.571 3.426 ( 0.000 13.177 0.000) 13.177 3.591 ( 0.000 10.677 0.000) 10.677 3.816 ( 0.000 7.592 0.000) 7.592 3.971 ( 0.000 9.780 0.000) 9.780 4.132 ( 0.000 17.138 0.000) 17.138 4.249 ( 0.000 7.331 0.000) 7.331 4.286 ( 0.000 3.536 0.000) 3.536 4.371 ( 0.000 17.132 0.000) 17.132 4.385 ( 0.000 10.335 0.000) 10.335 4.467 ( 0.000 4.229 0.000) 4.229 4.485 ( 0.000 10.557 0.000) 10.557 4.807 ( 0.000 5.596 0.000) 5.596 4.823 ( 0.000 7.949 0.000) 7.949 5.007 ( 0.000 1.193 0.000) 1.193 5.143 ( 0.000 -0.225 0.000) 0.225 5.298 ( 0.000 -14.374 0.000) 14.374 5.554 ( 0.000 -4.877 0.000) 4.877 5.629 ( 0.000 -9.154 0.000) 9.154 5.921 ( 0.000 7.041 0.000) 7.041 6.030 ( 0.000 -5.469 0.000) 5.469 6.273 ( 0.000 23.440 0.000) 23.440 6.432 ( 0.000 3.817 0.000) 3.817 6.456 ( 0.000 8.776 0.000) 8.776 6.717 ( 0.000 20.214 0.000) 20.214 6.812 ( 0.000 6.494 0.000) 6.494 6.832 ( 0.000 7.030 0.000) 7.030 6.843 ( 0.000 15.093 0.000) 15.093 6.853 ( 0.000 29.421 0.000) 29.421 7.076 ( 0.000 28.084 0.000) 28.084 7.182 ( 0.000 14.185 0.000) 14.185 7.243 ( 0.000 23.342 0.000) 23.342 7.328 ( 0.000 10.920 0.000) 10.920 7.557 ( 0.000 -5.655 0.000) 5.655 7.591 ( 0.000 -2.912 0.000) 2.912 7.808 ( 0.000 -18.514 0.000) 18.514 7.885 ( 0.000 -10.977 0.000) 10.977 8.684 ( 0.000 1.641 0.000) 1.641 8.685 ( 0.000 5.972 0.000) 5.972 8.901 ( 0.000 -0.327 0.000) 0.327 9.038 ( 0.000 -0.750 0.000) 0.750 9.150 ( 0.000 -2.991 0.000) 2.991 9.339 ( 0.000 6.413 0.000) 6.413 9.389 ( 0.000 7.722 0.000) 7.722 9.476 ( 0.000 -3.675 0.000) 3.675 9.495 ( 0.000 -2.537 0.000) 2.537 9.659 ( 0.000 -1.472 0.000) 1.472 9.971 ( 0.000 5.673 0.000) 5.673 10.278 ( 0.000 9.380 0.000) 9.380 10.420 ( 0.000 6.644 0.000) 6.644 10.443 ( 0.000 -4.366 0.000) 4.366 10.638 ( 0.000 11.602 0.000) 11.602 10.942 ( 0.000 -4.554 0.000) 4.554 11.131 ( 0.000 7.351 0.000) 7.351 11.198 ( 0.000 5.626 0.000) 5.626 11.294 ( 0.000 3.766 0.000) 3.766 11.319 ( 0.000 3.553 0.000) 3.553 11.457 ( 0.000 -20.333 0.000) 20.333 11.545 ( 0.000 0.053 0.000) 0.053 11.597 ( 0.000 -4.164 0.000) 4.164 11.752 ( 0.000 10.184 0.000) 10.184 11.788 ( 0.000 -3.963 0.000) 3.963 11.968 ( 0.000 -1.314 0.000) 1.314 12.138 ( 0.000 5.184 0.000) 5.184 12.214 ( 0.000 0.289 0.000) 0.289 12.574 ( 0.000 -1.459 0.000) 1.459 12.765 ( 0.000 -13.378 0.000) 13.378 12.919 ( 0.000 -8.423 0.000) 8.423 12.935 ( 0.000 -9.912 0.000) 9.912 14.980 ( 0.000 -9.685 0.000) 9.685 15.233 ( 0.000 -8.524 0.000) 8.524 15.358 ( 0.000 -6.030 0.000) 6.030 15.466 ( 0.000 -14.057 0.000) 14.057 15.640 ( 0.000 -15.745 0.000) 15.745 15.700 ( 0.000 -10.640 0.000) 10.640 15.785 ( 0.000 -11.963 0.000) 11.963 15.825 ( 0.000 -11.889 0.000) 11.889 ======================= Grid point 26 (17/72) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 0.820 8.065 0.000) 8.106 2.452 ( 4.168 8.631 0.000) 9.585 2.527 ( -2.094 -0.354 0.000) 2.124 2.628 ( -0.939 3.725 0.000) 3.842 2.639 ( 1.405 3.245 0.000) 3.536 2.709 ( 0.360 -2.816 0.000) 2.839 2.976 ( -4.682 -2.437 0.000) 5.278 2.977 ( 1.652 -0.430 0.000) 1.707 3.416 ( 0.772 11.067 0.000) 11.093 3.619 ( 3.843 10.148 0.000) 10.851 3.863 ( 3.800 8.793 0.000) 9.579 3.925 ( -3.862 10.796 0.000) 11.465 4.113 ( -1.665 15.037 0.000) 15.129 4.146 ( -7.595 3.847 0.000) 8.514 4.279 ( -1.548 8.265 0.000) 8.409 4.318 ( -4.331 13.954 0.000) 14.611 4.431 ( 3.627 13.425 0.000) 13.906 4.436 ( 0.374 12.280 0.000) 12.286 4.644 ( 7.583 6.933 0.000) 10.275 4.750 ( -6.654 9.013 0.000) 11.203 4.821 ( 3.614 0.475 0.000) 3.645 4.972 ( -2.710 2.973 0.000) 4.023 5.081 ( -4.909 2.736 0.000) 5.620 5.279 ( -1.936 -14.408 0.000) 14.538 5.616 ( 4.452 -6.894 0.000) 8.206 5.654 ( 1.483 -6.582 0.000) 6.748 5.955 ( 3.094 3.823 0.000) 4.918 6.017 ( -0.714 -4.330 0.000) 4.389 6.282 ( 0.959 22.165 0.000) 22.185 6.382 ( -2.576 8.604 0.000) 8.981 6.532 ( 4.830 5.829 0.000) 7.570 6.702 ( -0.883 19.860 0.000) 19.880 6.788 ( -1.997 13.425 0.000) 13.573 6.807 ( -0.005 12.563 0.000) 12.563 6.845 ( -0.622 21.757 0.000) 21.766 6.910 ( 3.595 7.484 0.000) 8.303 7.117 ( 3.507 26.762 0.000) 26.991 7.151 ( -3.034 13.815 0.000) 14.145 7.217 ( -2.537 23.166 0.000) 23.305 7.292 ( -2.937 13.713 0.000) 14.024 7.570 ( 1.008 -4.414 0.000) 4.528 7.581 ( -0.599 -3.062 0.000) 3.120 7.858 ( 4.421 -16.195 0.000) 16.787 7.925 ( 3.236 -10.903 0.000) 11.373 8.660 ( -1.427 2.439 0.000) 2.826 8.742 ( 5.947 4.771 0.000) 7.625 8.870 ( -4.524 2.483 0.000) 5.160 9.066 ( 1.859 1.407 0.000) 2.332 9.182 ( 5.242 -4.781 0.000) 7.095 9.370 ( 0.552 1.893 0.000) 1.972 9.417 ( 3.340 4.126 0.000) 5.309 9.505 ( 3.083 -3.960 0.000) 5.019 9.581 ( 6.461 -2.723 0.000) 7.012 9.687 ( 4.147 1.392 0.000) 4.375 9.994 ( 2.421 5.832 0.000) 6.315 10.227 ( -5.784 -1.417 0.000) 5.955 10.410 ( -0.569 8.003 0.000) 8.023 10.422 ( -0.435 3.962 0.000) 3.986 10.645 ( 0.370 11.124 0.000) 11.130 10.864 ( -7.440 -4.863 0.000) 8.889 10.948 ( -17.343 -1.230 0.000) 17.387 11.075 ( -6.954 4.584 0.000) 8.329 11.318 ( 1.494 9.113 0.000) 9.234 11.362 ( 1.268 6.062 0.000) 6.194 11.429 ( -0.906 -3.642 0.000) 3.753 11.547 ( -0.401 -5.410 0.000) 5.425 11.634 ( 0.837 -5.061 0.000) 5.130 11.763 ( 5.846 4.744 0.000) 7.528 11.805 ( -2.476 -3.793 0.000) 4.529 12.104 ( 10.896 -1.115 0.000) 10.953 12.131 ( -1.385 5.476 0.000) 5.649 12.174 ( -0.827 -0.799 0.000) 1.150 12.556 ( -2.197 -2.348 0.000) 3.215 12.688 ( -7.366 -11.374 0.000) 13.551 12.922 ( 0.268 -8.918 0.000) 8.922 12.939 ( 0.138 -10.811 0.000) 10.812 15.022 ( 3.990 -9.565 0.000) 10.364 15.209 ( -1.456 -8.135 0.000) 8.264 15.386 ( 1.022 -11.418 0.000) 11.464 15.497 ( 3.595 -9.768 0.000) 10.408 15.533 ( -6.040 -13.739 0.000) 15.008 15.786 ( -3.478 -11.556 0.000) 12.069 15.795 ( 4.428 -12.204 0.000) 12.982 15.799 ( 1.504 -11.930 0.000) 12.025 ======================= Grid point 27 (18/72) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 1.814 6.229 0.000) 6.488 2.449 ( -3.290 4.628 0.000) 5.679 2.582 ( 6.685 2.710 0.000) 7.213 2.645 ( 2.522 3.957 0.000) 4.693 2.649 ( -0.963 0.575 0.000) 1.122 2.730 ( -1.081 1.441 0.000) 1.802 2.863 ( -2.482 -0.882 0.000) 2.634 2.937 ( -5.353 -1.704 0.000) 5.617 3.514 ( 9.038 7.838 0.000) 11.963 3.683 ( -3.511 6.887 0.000) 7.731 3.854 ( 1.254 10.977 0.000) 11.048 3.913 ( -0.121 8.355 0.000) 8.356 4.057 ( -0.673 2.526 0.000) 2.614 4.081 ( -1.671 8.901 0.000) 9.056 4.219 ( -4.083 15.611 0.000) 16.136 4.224 ( -3.239 14.630 0.000) 14.984 4.484 ( 4.373 13.037 0.000) 13.751 4.523 ( 5.086 13.237 0.000) 14.181 4.611 ( -6.402 12.745 0.000) 14.262 4.645 ( -4.587 14.652 0.000) 15.353 4.941 ( -0.047 4.755 0.000) 4.755 4.960 ( 1.054 -0.404 0.000) 1.128 5.040 ( 7.099 -4.268 0.000) 8.284 5.205 ( -6.390 -12.662 0.000) 14.183 5.668 ( 0.578 -5.744 0.000) 5.773 5.668 ( 0.352 -4.905 0.000) 4.918 6.011 ( 1.920 -1.123 0.000) 2.224 6.020 ( 0.590 -3.686 0.000) 3.733 6.307 ( 1.440 18.697 0.000) 18.752 6.338 ( -1.925 14.303 0.000) 14.432 6.620 ( 3.999 8.269 0.000) 9.185 6.680 ( -2.034 16.991 0.000) 17.112 6.770 ( 0.504 16.455 0.000) 16.462 6.796 ( -1.534 23.123 0.000) 23.174 6.869 ( 3.488 3.665 0.000) 5.059 6.939 ( -1.865 -0.574 0.000) 1.951 7.104 ( 0.076 21.136 0.000) 21.136 7.153 ( -3.694 22.793 0.000) 23.090 7.185 ( 3.173 23.916 0.000) 24.125 7.239 ( -2.521 19.600 0.000) 19.761 7.579 ( 0.281 -2.920 0.000) 2.934 7.583 ( 0.149 -3.151 0.000) 3.155 7.942 ( 3.473 -12.987 0.000) 13.443 7.971 ( 0.749 -11.466 0.000) 11.491 8.666 ( 2.488 3.709 0.000) 4.466 8.754 ( -6.139 4.094 0.000) 7.379 8.897 ( 9.087 3.435 0.000) 9.715 9.046 ( -4.988 4.440 0.000) 6.678 9.312 ( 6.213 -2.897 0.000) 6.855 9.386 ( -0.554 -2.129 0.000) 2.200 9.460 ( 3.683 -3.862 0.000) 5.337 9.550 ( -1.741 -6.005 0.000) 6.253 9.698 ( 6.847 -0.957 0.000) 6.913 9.780 ( 1.326 3.741 0.000) 3.969 10.090 ( 7.420 3.391 0.000) 8.158 10.136 ( -1.065 -7.077 0.000) 7.157 10.347 ( -6.322 -4.339 0.000) 7.668 10.395 ( -5.352 13.053 0.000) 14.108 10.652 ( 3.043 5.892 0.000) 6.631 10.719 ( -4.315 9.350 0.000) 10.298 10.747 ( -1.635 0.827 0.000) 1.832 10.873 ( -12.242 1.391 0.000) 12.320 11.325 ( -0.561 6.883 0.000) 6.906 11.336 ( -1.850 6.269 0.000) 6.537 11.479 ( 6.922 0.476 0.000) 6.938 11.604 ( 2.947 -2.995 0.000) 4.202 11.639 ( 0.040 -1.371 0.000) 1.371 11.663 ( -9.738 -1.035 0.000) 9.793 11.895 ( 6.828 2.909 0.000) 7.422 12.028 ( -6.786 4.766 0.000) 8.293 12.290 ( 9.627 -5.046 0.000) 10.869 12.315 ( 9.830 -2.976 0.000) 10.270 12.478 ( -5.875 -3.019 0.000) 6.605 12.505 ( -10.740 -8.188 0.000) 13.505 12.929 ( 0.426 -9.979 0.000) 9.988 12.937 ( -0.307 -10.882 0.000) 10.886 15.111 ( 4.546 -9.251 0.000) 10.307 15.179 ( -2.236 -8.614 0.000) 8.899 15.398 ( 0.986 -14.463 0.000) 14.497 15.440 ( -3.469 -13.974 0.000) 14.398 15.585 ( 5.103 -7.819 0.000) 9.337 15.690 ( -5.579 -9.444 0.000) 10.969 15.836 ( 1.907 -12.030 0.000) 12.180 15.851 ( 0.904 -12.383 0.000) 12.416 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 0.000 4.315 0.000) 4.315 2.499 ( 0.000 1.417 0.000) 1.417 2.516 ( 0.000 -1.188 0.000) 1.188 2.645 ( 0.000 -2.873 0.000) 2.873 2.709 ( 0.000 4.448 0.000) 4.448 2.757 ( 0.000 5.932 0.000) 5.932 2.951 ( 0.000 -0.233 0.000) 0.233 2.953 ( 0.000 -3.456 0.000) 3.456 3.672 ( 0.000 11.867 0.000) 11.867 3.774 ( 0.000 8.357 0.000) 8.357 3.933 ( 0.000 4.397 0.000) 4.397 4.059 ( 0.000 0.279 0.000) 0.279 4.350 ( 0.000 3.441 0.000) 3.441 4.377 ( 0.000 6.174 0.000) 6.174 4.417 ( 0.000 11.447 0.000) 11.447 4.544 ( 0.000 7.807 0.000) 7.807 4.545 ( 0.000 3.228 0.000) 3.228 4.653 ( 0.000 2.457 0.000) 2.457 4.675 ( 0.000 13.231 0.000) 13.231 4.868 ( 0.000 5.622 0.000) 5.622 4.976 ( 0.000 -5.416 0.000) 5.416 5.034 ( 0.000 -10.165 0.000) 10.165 5.049 ( 0.000 13.646 0.000) 13.646 5.228 ( 0.000 8.218 0.000) 8.218 5.454 ( 0.000 -8.294 0.000) 8.294 5.471 ( 0.000 -3.736 0.000) 3.736 5.806 ( 0.000 -14.851 0.000) 14.851 5.824 ( 0.000 -8.984 0.000) 8.984 6.466 ( 0.000 -0.450 0.000) 0.450 6.516 ( 0.000 -2.307 0.000) 2.307 6.718 ( 0.000 9.901 0.000) 9.901 6.828 ( 0.000 -1.233 0.000) 1.233 6.991 ( 0.000 10.779 0.000) 10.779 7.001 ( 0.000 15.852 0.000) 15.852 7.052 ( 0.000 1.681 0.000) 1.681 7.310 ( 0.000 15.062 0.000) 15.062 7.422 ( 0.000 -13.459 0.000) 13.459 7.488 ( 0.000 6.153 0.000) 6.153 7.523 ( 0.000 11.466 0.000) 11.466 7.542 ( 0.000 19.188 0.000) 19.188 7.572 ( 0.000 8.805 0.000) 8.805 7.607 ( 0.000 8.738 0.000) 8.738 7.670 ( 0.000 8.370 0.000) 8.370 7.759 ( 0.000 1.881 0.000) 1.881 8.742 ( 0.000 4.220 0.000) 4.220 8.794 ( 0.000 5.159 0.000) 5.159 8.904 ( 0.000 0.422 0.000) 0.422 8.995 ( 0.000 -3.311 0.000) 3.311 9.188 ( 0.000 5.592 0.000) 5.592 9.458 ( 0.000 2.496 0.000) 2.496 9.461 ( 0.000 -1.363 0.000) 1.363 9.469 ( 0.000 6.508 0.000) 6.508 9.573 ( 0.000 9.943 0.000) 9.943 9.668 ( 0.000 3.066 0.000) 3.066 10.096 ( 0.000 -15.037 0.000) 15.037 10.117 ( 0.000 8.830 0.000) 8.830 10.498 ( 0.000 1.286 0.000) 1.286 10.686 ( 0.000 15.895 0.000) 15.895 10.820 ( 0.000 6.226 0.000) 6.226 10.862 ( 0.000 -2.435 0.000) 2.435 10.867 ( 0.000 -27.390 0.000) 27.390 11.289 ( 0.000 4.415 0.000) 4.415 11.295 ( 0.000 4.268 0.000) 4.268 11.317 ( 0.000 -4.472 0.000) 4.472 11.423 ( 0.000 3.645 0.000) 3.645 11.496 ( 0.000 -2.693 0.000) 2.693 11.524 ( 0.000 -1.661 0.000) 1.661 11.691 ( 0.000 -5.369 0.000) 5.369 11.967 ( 0.000 11.824 0.000) 11.824 12.028 ( 0.000 5.837 0.000) 5.837 12.268 ( 0.000 7.655 0.000) 7.655 12.278 ( 0.000 5.387 0.000) 5.387 12.540 ( 0.000 -10.063 0.000) 10.063 12.570 ( 0.000 -0.569 0.000) 0.569 12.727 ( 0.000 -11.569 0.000) 11.569 12.763 ( 0.000 -7.990 0.000) 7.990 14.857 ( 0.000 -2.521 0.000) 2.521 15.073 ( 0.000 -7.491 0.000) 7.491 15.152 ( 0.000 -11.498 0.000) 11.498 15.333 ( 0.000 -2.598 0.000) 2.598 15.340 ( 0.000 -14.956 0.000) 14.956 15.521 ( 0.000 -7.457 0.000) 7.457 15.567 ( 0.000 -10.262 0.000) 10.262 15.606 ( 0.000 -10.173 0.000) 10.173 ======================= Grid point 31 (20/72) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( -0.020 4.117 0.000) 4.117 2.515 ( 0.183 -0.429 0.000) 0.466 2.527 ( 2.369 0.539 0.000) 2.429 2.648 ( 0.156 -2.571 0.000) 2.575 2.711 ( 0.756 3.432 0.000) 3.514 2.736 ( -1.300 6.258 0.000) 6.391 2.920 ( -3.482 -3.216 0.000) 4.740 2.955 ( -0.617 -1.729 0.000) 1.836 3.633 ( -1.795 11.118 0.000) 11.262 3.798 ( 2.520 8.325 0.000) 8.698 3.976 ( 2.698 2.860 0.000) 3.932 4.043 ( -1.950 1.977 0.000) 2.777 4.217 ( -9.421 3.935 0.000) 10.210 4.346 ( -6.152 8.862 0.000) 10.788 4.449 ( 4.284 7.826 0.000) 8.922 4.565 ( 4.589 -1.844 0.000) 4.946 4.567 ( 1.841 12.619 0.000) 12.753 4.692 ( 1.541 12.565 0.000) 12.659 4.732 ( 5.384 8.073 0.000) 9.704 4.916 ( 3.208 6.567 0.000) 7.309 4.933 ( -4.451 0.049 0.000) 4.452 5.003 ( -1.287 -2.173 0.000) 2.526 5.054 ( -0.370 3.165 0.000) 3.186 5.176 ( -4.788 7.240 0.000) 8.680 5.482 ( 1.168 -6.454 0.000) 6.559 5.496 ( 3.088 -9.143 0.000) 9.650 5.812 ( 0.581 -14.268 0.000) 14.280 5.826 ( 0.268 -10.174 0.000) 10.177 6.461 ( 0.044 0.650 0.000) 0.651 6.551 ( 3.172 -2.997 0.000) 4.364 6.645 ( -5.463 8.196 0.000) 9.850 6.823 ( -2.293 -3.688 0.000) 4.343 6.992 ( 0.252 10.220 0.000) 10.223 7.019 ( 0.414 7.677 0.000) 7.688 7.072 ( 3.484 13.784 0.000) 14.218 7.300 ( -1.098 16.513 0.000) 16.549 7.385 ( -0.924 0.022 0.000) 0.924 7.501 ( -0.448 4.404 0.000) 4.426 7.510 ( -3.012 9.438 0.000) 9.907 7.568 ( -0.650 14.971 0.000) 14.985 7.610 ( 8.084 2.239 0.000) 8.389 7.652 ( 3.310 9.561 0.000) 10.117 7.681 ( 1.185 11.097 0.000) 11.160 7.787 ( 2.169 -0.224 0.000) 2.180 8.739 ( 0.253 5.428 0.000) 5.434 8.831 ( 3.874 4.617 0.000) 6.027 8.947 ( 2.131 3.735 0.000) 4.300 9.049 ( 5.111 -2.980 0.000) 5.916 9.153 ( 0.177 2.163 0.000) 2.170 9.439 ( -4.723 5.417 0.000) 7.187 9.471 ( 0.947 0.457 0.000) 1.051 9.531 ( -3.462 7.110 0.000) 7.908 9.535 ( 5.489 -2.005 0.000) 5.844 9.727 ( 6.137 2.170 0.000) 6.509 10.033 ( -4.858 -12.550 0.000) 13.457 10.132 ( 0.294 7.237 0.000) 7.243 10.406 ( -8.888 -5.374 0.000) 10.386 10.683 ( -0.612 9.274 0.000) 9.294 10.769 ( -5.183 7.408 0.000) 9.041 10.818 ( -1.983 -11.112 0.000) 11.288 10.870 ( 1.138 4.064 0.000) 4.220 11.165 ( -7.501 5.108 0.000) 9.075 11.360 ( 1.070 -1.786 0.000) 2.082 11.387 ( 5.324 -7.407 0.000) 9.122 11.454 ( 1.429 4.943 0.000) 5.146 11.456 ( -1.911 1.881 0.000) 2.682 11.547 ( 2.841 -1.748 0.000) 3.335 11.684 ( -1.963 -6.844 0.000) 7.120 11.918 ( -0.019 9.371 0.000) 9.371 12.165 ( 9.029 5.479 0.000) 10.561 12.224 ( -4.454 4.703 0.000) 6.478 12.257 ( -1.244 7.294 0.000) 7.399 12.490 ( -4.831 -9.059 0.000) 10.267 12.545 ( -2.508 -0.317 0.000) 2.528 12.729 ( 0.153 -11.038 0.000) 11.039 12.755 ( -0.743 -8.607 0.000) 8.639 14.892 ( 3.313 -3.360 0.000) 4.718 15.057 ( -1.174 -7.023 0.000) 7.120 15.143 ( -0.688 -11.394 0.000) 11.415 15.276 ( -4.758 -12.685 0.000) 13.548 15.381 ( 3.967 -3.653 0.000) 5.393 15.573 ( 1.802 -9.281 0.000) 9.454 15.583 ( 1.584 -10.130 0.000) 10.253 15.586 ( -0.313 -9.457 0.000) 9.462 ======================= Grid point 32 (21/72) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 0.400 3.540 0.000) 3.562 2.505 ( -0.959 1.789 0.000) 2.030 2.590 ( 3.403 -0.870 0.000) 3.513 2.638 ( -1.446 -1.564 0.000) 2.131 2.736 ( 1.485 4.319 0.000) 4.567 2.752 ( 2.343 1.282 0.000) 2.670 2.844 ( -2.368 -1.227 0.000) 2.667 2.899 ( -4.875 -2.141 0.000) 5.324 3.667 ( 5.532 8.096 0.000) 9.806 3.799 ( -5.279 5.501 0.000) 7.624 3.999 ( -0.876 2.607 0.000) 2.750 4.001 ( -0.026 0.682 0.000) 0.682 4.123 ( 1.754 6.324 0.000) 6.563 4.221 ( -6.420 7.587 0.000) 9.939 4.521 ( 2.442 15.087 0.000) 15.284 4.562 ( -2.054 18.350 0.000) 18.464 4.678 ( 6.848 0.792 0.000) 6.894 4.768 ( 4.804 11.404 0.000) 12.374 4.825 ( -5.059 0.243 0.000) 5.064 4.851 ( 4.605 0.357 0.000) 4.619 4.925 ( -1.515 13.613 0.000) 13.697 4.981 ( -2.622 2.063 0.000) 3.336 5.042 ( 0.254 1.811 0.000) 1.828 5.082 ( -3.792 3.762 0.000) 5.342 5.513 ( 1.700 -9.444 0.000) 9.596 5.531 ( 0.203 -9.456 0.000) 9.459 5.826 ( 0.742 -13.673 0.000) 13.693 5.832 ( 0.183 -12.597 0.000) 12.598 6.481 ( 2.166 2.547 0.000) 3.343 6.546 ( -4.424 5.298 0.000) 6.902 6.632 ( 5.084 -3.442 0.000) 6.139 6.739 ( -5.586 -3.941 0.000) 6.836 7.001 ( 0.624 8.081 0.000) 8.105 7.014 ( -0.586 5.171 0.000) 5.204 7.168 ( 5.440 19.767 0.000) 20.502 7.258 ( -3.507 19.317 0.000) 19.633 7.396 ( 1.811 4.643 0.000) 4.984 7.446 ( -3.180 5.561 0.000) 6.406 7.508 ( 1.209 7.302 0.000) 7.402 7.541 ( -1.902 11.535 0.000) 11.691 7.702 ( 1.537 12.110 0.000) 12.207 7.706 ( 0.934 13.291 0.000) 13.324 7.753 ( 5.667 -1.347 0.000) 5.825 7.811 ( -0.421 -1.574 0.000) 1.629 8.775 ( 3.665 7.257 0.000) 8.130 8.864 ( -4.087 6.987 0.000) 8.095 8.993 ( 7.656 6.432 0.000) 9.999 9.131 ( -1.199 3.072 0.000) 3.298 9.279 ( 9.997 -1.742 0.000) 10.148 9.333 ( -0.795 -2.416 0.000) 2.544 9.432 ( -5.809 -5.404 0.000) 7.934 9.443 ( -6.265 2.325 0.000) 6.682 9.667 ( 9.414 -2.148 0.000) 9.656 9.831 ( -0.018 0.355 0.000) 0.355 9.973 ( -1.201 -8.558 0.000) 8.642 10.011 ( -9.566 -9.396 0.000) 13.409 10.357 ( 6.379 5.247 0.000) 8.260 10.549 ( -11.262 1.809 0.000) 11.407 10.785 ( 6.492 14.935 0.000) 16.285 10.834 ( 2.442 0.455 0.000) 2.484 10.879 ( -0.618 4.320 0.000) 4.364 10.976 ( -11.003 8.980 0.000) 14.202 11.393 ( 1.018 -0.400 0.000) 1.094 11.397 ( -0.648 -0.234 0.000) 0.689 11.472 ( 3.231 0.168 0.000) 3.235 11.534 ( 5.128 -2.163 0.000) 5.566 11.590 ( 0.204 -1.641 0.000) 1.654 11.593 ( -6.672 -5.309 0.000) 8.526 11.981 ( 5.773 6.149 0.000) 8.434 12.109 ( -6.841 4.615 0.000) 8.252 12.267 ( 2.797 1.892 0.000) 3.377 12.321 ( 4.177 0.450 0.000) 4.201 12.387 ( -2.613 -2.775 0.000) 3.811 12.472 ( -5.093 0.832 0.000) 5.160 12.733 ( 0.272 -10.332 0.000) 10.336 12.741 ( -0.590 -9.634 0.000) 9.652 14.966 ( 3.826 -5.228 0.000) 6.478 15.027 ( -2.310 -6.603 0.000) 6.995 15.145 ( 1.292 -11.103 0.000) 11.178 15.193 ( -3.534 -11.315 0.000) 11.854 15.456 ( 3.635 -5.170 0.000) 6.320 15.524 ( -3.354 -7.172 0.000) 7.918 15.619 ( 1.668 -10.156 0.000) 10.292 15.628 ( 1.045 -10.267 0.000) 10.320 ======================= Grid point 35 (22/72) ======================= q-point: ( 0.00 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 0.000 -0.244 0.000) 0.244 2.504 ( 0.000 -0.269 0.000) 0.269 2.551 ( 0.000 2.523 0.000) 2.523 2.596 ( 0.000 -2.302 0.000) 2.302 2.796 ( 0.000 4.453 0.000) 4.453 2.861 ( 0.000 4.472 0.000) 4.472 2.879 ( 0.000 -4.123 0.000) 4.123 2.927 ( 0.000 -2.280 0.000) 2.280 3.870 ( 0.000 8.099 0.000) 8.099 3.916 ( 0.000 6.316 0.000) 6.316 3.967 ( 0.000 -1.492 0.000) 1.492 4.017 ( 0.000 -3.993 0.000) 3.993 4.433 ( 0.000 5.248 0.000) 5.248 4.483 ( 0.000 3.868 0.000) 3.868 4.566 ( 0.000 -1.206 0.000) 1.206 4.575 ( 0.000 -5.912 0.000) 5.912 4.583 ( 0.000 7.369 0.000) 7.369 4.714 ( 0.000 8.675 0.000) 8.675 4.738 ( 0.000 -8.040 0.000) 8.040 4.851 ( 0.000 -4.739 0.000) 4.739 5.022 ( 0.000 7.965 0.000) 7.965 5.097 ( 0.000 14.880 0.000) 14.880 5.186 ( 0.000 -5.112 0.000) 5.112 5.364 ( 0.000 -9.946 0.000) 9.946 5.391 ( 0.000 7.649 0.000) 7.649 5.422 ( 0.000 9.461 0.000) 9.461 5.540 ( 0.000 -10.114 0.000) 10.114 5.636 ( 0.000 -10.462 0.000) 10.462 6.434 ( 0.000 -1.668 0.000) 1.668 6.444 ( 0.000 -3.029 0.000) 3.029 6.774 ( 0.000 0.424 0.000) 0.424 6.790 ( 0.000 -1.679 0.000) 1.679 7.007 ( 0.000 -1.385 0.000) 1.385 7.080 ( 0.000 -8.408 0.000) 8.408 7.202 ( 0.000 10.142 0.000) 10.142 7.360 ( 0.000 -5.566 0.000) 5.566 7.410 ( 0.000 11.760 0.000) 11.760 7.543 ( 0.000 -1.065 0.000) 1.065 7.725 ( 0.000 6.081 0.000) 6.081 7.733 ( 0.000 7.603 0.000) 7.603 7.749 ( 0.000 3.558 0.000) 3.558 7.783 ( 0.000 3.469 0.000) 3.469 7.816 ( 0.000 6.835 0.000) 6.835 7.857 ( 0.000 2.928 0.000) 2.928 8.833 ( 0.000 4.797 0.000) 4.797 8.874 ( 0.000 2.874 0.000) 2.874 8.906 ( 0.000 -0.557 0.000) 0.557 8.921 ( 0.000 -4.207 0.000) 4.207 9.317 ( 0.000 6.662 0.000) 6.662 9.419 ( 0.000 -3.569 0.000) 3.569 9.578 ( 0.000 4.515 0.000) 4.515 9.579 ( 0.000 9.687 0.000) 9.687 9.635 ( 0.000 -1.106 0.000) 1.106 9.811 ( 0.000 -13.753 0.000) 13.753 9.897 ( 0.000 17.646 0.000) 17.646 10.231 ( 0.000 -6.318 0.000) 6.318 10.418 ( 0.000 -9.444 0.000) 9.444 10.470 ( 0.000 -4.051 0.000) 4.051 10.813 ( 0.000 1.453 0.000) 1.453 10.857 ( 0.000 -1.793 0.000) 1.793 10.999 ( 0.000 11.939 0.000) 11.939 11.188 ( 0.000 -7.886 0.000) 7.886 11.355 ( 0.000 1.977 0.000) 1.977 11.356 ( 0.000 1.811 0.000) 1.811 11.468 ( 0.000 1.273 0.000) 1.273 11.492 ( 0.000 -1.491 0.000) 1.491 11.511 ( 0.000 3.110 0.000) 3.110 11.591 ( 0.000 -4.813 0.000) 4.813 12.165 ( 0.000 7.645 0.000) 7.645 12.197 ( 0.000 10.244 0.000) 10.244 12.372 ( 0.000 -6.015 0.000) 6.015 12.396 ( 0.000 6.246 0.000) 6.246 12.421 ( 0.000 7.344 0.000) 7.344 12.492 ( 0.000 -12.350 0.000) 12.350 12.526 ( 0.000 -3.301 0.000) 3.301 12.605 ( 0.000 -8.212 0.000) 8.212 14.891 ( 0.000 5.981 0.000) 5.981 14.968 ( 0.000 -2.670 0.000) 2.670 14.988 ( 0.000 -4.921 0.000) 4.921 15.073 ( 0.000 -12.146 0.000) 12.146 15.321 ( 0.000 1.597 0.000) 1.597 15.401 ( 0.000 -6.548 0.000) 6.548 15.426 ( 0.000 -1.953 0.000) 1.953 15.454 ( 0.000 -4.917 0.000) 4.917 ======================= Grid point 36 (23/72) ======================= q-point: ( 0.20 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 1.018 0.193 0.000) 1.036 2.522 ( 1.741 -0.655 0.000) 1.860 2.550 ( -0.051 2.647 0.000) 2.647 2.599 ( 0.253 -2.474 0.000) 2.487 2.782 ( -0.954 3.728 0.000) 3.848 2.841 ( -1.814 4.444 0.000) 4.800 2.853 ( -2.331 -3.610 0.000) 4.297 2.911 ( -1.827 -2.865 0.000) 3.398 3.834 ( -2.378 9.175 0.000) 9.478 3.940 ( 1.235 6.206 0.000) 6.327 3.966 ( -0.551 -3.925 0.000) 3.963 4.030 ( -0.538 -2.892 0.000) 2.942 4.302 ( -6.045 5.113 0.000) 7.917 4.418 ( -0.606 -6.465 0.000) 6.493 4.503 ( -5.733 8.371 0.000) 10.146 4.658 ( 8.913 8.386 0.000) 12.238 4.678 ( -1.680 -8.001 0.000) 8.176 4.786 ( 10.414 -3.582 0.000) 11.013 4.826 ( 5.774 6.917 0.000) 9.010 4.913 ( 3.769 1.976 0.000) 4.255 5.010 ( -0.479 6.048 0.000) 6.067 5.111 ( 1.331 13.278 0.000) 13.345 5.185 ( -0.368 -4.406 0.000) 4.422 5.310 ( -5.298 0.602 0.000) 5.333 5.377 ( -1.386 -0.725 0.000) 1.564 5.402 ( -1.799 6.697 0.000) 6.935 5.534 ( -0.318 -12.616 0.000) 12.620 5.616 ( -1.897 -11.491 0.000) 11.647 6.451 ( 1.859 -0.556 0.000) 1.940 6.475 ( 3.014 -3.288 0.000) 4.461 6.710 ( -5.384 1.332 0.000) 5.546 6.752 ( -3.603 -3.067 0.000) 4.732 7.033 ( 2.768 2.009 0.000) 3.420 7.161 ( 6.074 -9.758 0.000) 11.494 7.189 ( -1.286 9.620 0.000) 9.705 7.350 ( -0.962 -6.365 0.000) 6.437 7.427 ( 2.096 11.204 0.000) 11.398 7.544 ( 0.724 -0.347 0.000) 0.803 7.689 ( -3.937 8.566 0.000) 9.427 7.751 ( -3.197 2.877 0.000) 4.301 7.771 ( 4.265 6.379 0.000) 7.674 7.802 ( 4.404 3.408 0.000) 5.569 7.854 ( 2.979 5.534 0.000) 6.285 7.872 ( 1.392 3.807 0.000) 4.053 8.854 ( 2.402 6.123 0.000) 6.578 8.916 ( 4.441 3.795 0.000) 5.842 8.966 ( 4.551 -5.217 0.000) 6.923 8.968 ( 6.247 -1.309 0.000) 6.383 9.263 ( -4.450 7.999 0.000) 9.154 9.415 ( -2.038 -6.621 0.000) 6.928 9.558 ( -3.149 5.830 0.000) 6.626 9.596 ( 2.148 8.143 0.000) 8.422 9.627 ( -3.160 0.121 0.000) 3.162 9.795 ( -0.773 -11.693 0.000) 11.718 9.821 ( -4.286 10.241 0.000) 11.102 10.082 ( -13.669 -13.495 0.000) 19.209 10.411 ( 4.018 8.661 0.000) 9.548 10.605 ( 7.350 -10.431 0.000) 12.760 10.754 ( -4.830 4.494 0.000) 6.597 10.860 ( -0.842 -4.697 0.000) 4.772 11.033 ( 3.092 13.110 0.000) 13.470 11.238 ( 4.703 -8.222 0.000) 9.472 11.265 ( -5.148 4.710 0.000) 6.977 11.333 ( -2.251 -2.120 0.000) 3.093 11.503 ( -0.355 2.900 0.000) 2.921 11.516 ( 1.786 1.796 0.000) 2.532 11.534 ( 3.165 -0.314 0.000) 3.181 11.573 ( -2.015 -4.510 0.000) 4.940 12.110 ( -1.821 9.967 0.000) 10.132 12.260 ( 1.751 -1.055 0.000) 2.044 12.338 ( -5.135 6.500 0.000) 8.284 12.361 ( 0.888 0.614 0.000) 1.080 12.388 ( -3.749 4.510 0.000) 5.865 12.515 ( 1.096 -8.357 0.000) 8.428 12.515 ( -0.220 -3.936 0.000) 3.942 12.592 ( -1.221 -7.687 0.000) 7.783 14.903 ( 1.047 4.440 0.000) 4.562 14.959 ( -0.695 -2.440 0.000) 2.537 14.981 ( -0.489 -4.868 0.000) 4.892 15.050 ( -1.988 -10.185 0.000) 10.377 15.351 ( 2.612 0.888 0.000) 2.759 15.421 ( 1.867 -6.216 0.000) 6.490 15.446 ( 1.244 -3.382 0.000) 3.603 15.451 ( -0.011 -3.901 0.000) 3.902 ======================= Grid point 37 (24/72) ======================= q-point: ( 0.40 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 1.084 1.456 0.000) 1.815 2.548 ( -0.306 2.655 0.000) 2.673 2.564 ( 2.351 -1.556 0.000) 2.819 2.597 ( -0.789 -2.447 0.000) 2.571 2.782 ( 1.163 1.691 0.000) 2.052 2.805 ( -1.558 2.925 0.000) 3.314 2.815 ( -0.675 -1.677 0.000) 1.808 2.855 ( -3.571 -2.362 0.000) 4.282 3.824 ( 1.962 7.838 0.000) 8.080 3.901 ( -4.812 4.932 0.000) 6.891 3.954 ( -0.052 -5.036 0.000) 5.036 3.982 ( -2.923 -3.076 0.000) 4.243 4.293 ( 4.425 10.264 0.000) 11.178 4.398 ( -5.409 10.573 0.000) 11.876 4.505 ( 7.103 -11.178 0.000) 13.244 4.625 ( -4.492 -12.555 0.000) 13.334 4.805 ( 6.169 12.242 0.000) 13.709 4.898 ( -2.966 14.584 0.000) 14.883 4.944 ( 5.271 0.311 0.000) 5.280 4.949 ( 4.365 6.653 0.000) 7.957 5.050 ( 3.798 0.930 0.000) 3.910 5.130 ( -1.025 6.316 0.000) 6.399 5.167 ( -1.097 0.610 0.000) 1.255 5.187 ( -5.497 6.501 0.000) 8.514 5.350 ( -0.654 -2.980 0.000) 3.051 5.365 ( -1.756 0.126 0.000) 1.760 5.540 ( 1.107 -14.960 0.000) 15.001 5.574 ( -2.186 -13.750 0.000) 13.923 6.508 ( 3.971 1.356 0.000) 4.196 6.556 ( 5.142 -3.636 0.000) 6.298 6.601 ( -5.504 2.234 0.000) 5.940 6.662 ( -5.441 -3.844 0.000) 6.662 7.096 ( 3.312 5.906 0.000) 6.771 7.153 ( -2.449 8.230 0.000) 8.587 7.264 ( 4.134 -10.116 0.000) 10.928 7.322 ( -2.069 -8.341 0.000) 8.594 7.495 ( 4.688 10.267 0.000) 11.286 7.586 ( 3.603 0.839 0.000) 3.699 7.596 ( -5.378 9.383 0.000) 10.815 7.670 ( -4.702 1.838 0.000) 5.048 7.856 ( 3.617 5.915 0.000) 6.933 7.880 ( 2.962 3.985 0.000) 4.965 7.891 ( 0.042 4.968 0.000) 4.968 7.900 ( 0.949 4.688 0.000) 4.783 8.931 ( 5.264 8.418 0.000) 9.928 9.008 ( 0.829 7.466 0.000) 7.512 9.085 ( 6.870 -6.773 0.000) 9.648 9.106 ( 6.136 1.184 0.000) 6.249 9.232 ( 4.642 0.712 0.000) 4.697 9.336 ( -2.570 -5.876 0.000) 6.414 9.394 ( -12.397 7.151 0.000) 14.311 9.485 ( -10.488 -0.176 0.000) 10.489 9.669 ( 5.304 3.909 0.000) 6.589 9.793 ( -3.512 -2.273 0.000) 4.183 9.804 ( 1.250 -8.695 0.000) 8.785 9.836 ( -6.745 -6.803 0.000) 9.579 10.518 ( 6.378 10.670 0.000) 12.431 10.644 ( -6.328 8.107 0.000) 10.285 10.729 ( 5.496 -9.737 0.000) 11.181 10.817 ( -3.514 -7.885 0.000) 8.632 11.100 ( 3.525 14.461 0.000) 14.885 11.173 ( -4.249 9.923 0.000) 10.795 11.327 ( 2.916 -8.018 0.000) 8.531 11.327 ( 1.398 -5.705 0.000) 5.873 11.514 ( -1.230 2.944 0.000) 3.191 11.516 ( 0.152 -0.593 0.000) 0.612 11.524 ( -0.417 -0.606 0.000) 0.735 11.562 ( -0.893 -1.852 0.000) 2.056 12.124 ( 3.352 8.062 0.000) 8.731 12.223 ( -6.179 6.572 0.000) 9.020 12.260 ( 0.315 -5.345 0.000) 5.354 12.304 ( -4.014 -0.200 0.000) 4.019 12.423 ( 3.947 4.361 0.000) 5.882 12.486 ( -2.370 1.263 0.000) 2.685 12.545 ( 1.269 -8.413 0.000) 8.509 12.567 ( -1.162 -7.380 0.000) 7.471 14.925 ( 1.087 1.208 0.000) 1.625 14.944 ( -0.912 -1.438 0.000) 1.703 14.982 ( 0.790 -5.378 0.000) 5.436 15.010 ( -1.934 -7.272 0.000) 7.525 15.402 ( 2.249 -0.102 0.000) 2.251 15.434 ( -1.172 -1.565 0.000) 1.955 15.459 ( 1.644 -5.911 0.000) 6.135 15.472 ( 0.434 -5.342 0.000) 5.359 ======================= Grid point 75 (25/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 0.000 30.288) 30.288 0.678 ( 0.000 0.000 32.183) 32.183 1.191 ( 0.000 0.000 55.172) 55.172 1.608 ( 0.000 0.000 -12.542) 12.542 1.906 ( 0.000 0.000 -23.822) 23.822 2.031 ( 0.000 0.000 1.223) 1.223 2.124 ( 0.000 0.000 -2.201) 2.201 2.415 ( 0.000 0.000 -0.682) 0.682 2.443 ( 0.000 0.000 2.740) 2.740 2.554 ( 0.000 0.000 1.757) 1.757 2.639 ( 0.000 0.000 5.054) 5.054 2.762 ( 0.000 0.000 -1.534) 1.534 2.838 ( 0.000 0.000 -0.738) 0.738 2.914 ( 0.000 0.000 1.057) 1.057 3.092 ( 0.000 0.000 -10.670) 10.670 3.186 ( 0.000 0.000 7.538) 7.538 3.196 ( 0.000 0.000 -19.531) 19.531 3.275 ( 0.000 0.000 9.372) 9.372 3.375 ( 0.000 0.000 0.411) 0.411 3.556 ( 0.000 0.000 -7.219) 7.219 3.755 ( 0.000 0.000 3.303) 3.303 3.877 ( 0.000 0.000 -7.587) 7.587 3.901 ( 0.000 0.000 -2.280) 2.280 4.042 ( 0.000 0.000 8.220) 8.220 4.528 ( 0.000 0.000 -9.422) 9.422 4.589 ( 0.000 0.000 -4.823) 4.823 4.890 ( 0.000 0.000 4.399) 4.399 4.994 ( 0.000 0.000 -0.448) 0.448 5.481 ( 0.000 0.000 1.457) 1.457 5.626 ( 0.000 0.000 -7.212) 7.212 6.077 ( 0.000 0.000 2.402) 2.402 6.132 ( 0.000 0.000 2.761) 2.761 6.177 ( 0.000 0.000 0.491) 0.491 6.204 ( 0.000 0.000 8.625) 8.625 6.468 ( 0.000 0.000 3.284) 3.284 6.493 ( 0.000 0.000 4.289) 4.289 6.590 ( 0.000 0.000 -1.469) 1.469 7.088 ( 0.000 0.000 -14.599) 14.599 7.477 ( 0.000 0.000 9.968) 9.968 7.763 ( 0.000 0.000 -2.216) 2.216 7.848 ( 0.000 0.000 4.650) 4.650 7.917 ( 0.000 0.000 17.216) 17.216 8.143 ( 0.000 0.000 -3.333) 3.333 8.236 ( 0.000 0.000 -1.018) 1.018 8.529 ( 0.000 0.000 -8.525) 8.525 8.670 ( 0.000 0.000 5.564) 5.564 8.686 ( 0.000 0.000 1.288) 1.288 8.722 ( 0.000 0.000 -1.965) 1.965 8.783 ( 0.000 0.000 0.531) 0.531 8.784 ( 0.000 0.000 -14.939) 14.939 9.360 ( 0.000 0.000 0.416) 0.416 9.453 ( 0.000 0.000 -3.666) 3.666 9.568 ( 0.000 0.000 1.808) 1.808 9.627 ( 0.000 0.000 -1.200) 1.200 9.718 ( 0.000 0.000 0.400) 0.400 9.845 ( 0.000 0.000 3.060) 3.060 9.901 ( 0.000 0.000 0.702) 0.702 10.088 ( 0.000 0.000 -12.939) 12.939 10.135 ( 0.000 0.000 14.833) 14.833 10.644 ( 0.000 0.000 -6.486) 6.486 10.780 ( 0.000 0.000 -2.241) 2.241 10.816 ( 0.000 0.000 -3.302) 3.302 10.826 ( 0.000 0.000 13.962) 13.962 11.125 ( 0.000 0.000 3.515) 3.515 11.167 ( 0.000 0.000 2.308) 2.308 11.230 ( 0.000 0.000 -3.881) 3.881 11.246 ( 0.000 0.000 -0.920) 0.920 11.253 ( 0.000 0.000 -1.696) 1.696 11.873 ( 0.000 0.000 2.522) 2.522 12.081 ( 0.000 0.000 -5.031) 5.031 12.445 ( 0.000 0.000 0.636) 0.636 12.468 ( 0.000 0.000 -0.199) 0.199 13.674 ( 0.000 0.000 4.389) 4.389 13.886 ( 0.000 0.000 -1.094) 1.094 14.036 ( 0.000 0.000 -0.212) 0.212 14.133 ( 0.000 0.000 -1.517) 1.517 15.668 ( 0.000 0.000 0.238) 0.238 15.757 ( 0.000 0.000 -4.249) 4.249 16.072 ( 0.000 0.000 3.722) 3.722 16.241 ( 0.000 0.000 -3.360) 3.360 16.627 ( 0.000 0.000 4.076) 4.076 16.839 ( 0.000 0.000 -4.206) 4.206 16.862 ( 0.000 0.000 5.643) 5.643 17.103 ( 0.000 0.000 -3.598) 3.598 ======================= Grid point 76 (26/72) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 19.801 0.000 21.506) 29.233 0.930 ( 20.641 0.000 22.856) 30.797 1.568 ( 34.613 0.000 39.791) 52.739 1.667 ( 5.703 0.000 -10.684) 12.111 1.962 ( 5.268 0.000 -21.136) 21.782 1.995 ( -6.036 0.000 0.572) 6.063 2.046 ( -6.136 0.000 0.086) 6.137 2.355 ( -19.866 0.000 1.302) 19.909 2.419 ( -3.515 0.000 -3.642) 5.062 2.434 ( -0.761 0.000 2.272) 2.396 2.514 ( -3.284 0.000 1.388) 3.565 2.765 ( 0.569 0.000 -3.033) 3.086 2.903 ( 12.186 0.000 9.983) 15.753 2.980 ( -7.042 0.000 -6.272) 9.430 3.189 ( 8.612 0.000 -7.532) 11.441 3.239 ( 9.433 0.000 -7.351) 11.959 3.294 ( 6.656 0.000 3.268) 7.415 3.308 ( 3.011 0.000 6.468) 7.135 3.412 ( 2.863 0.000 1.447) 3.208 3.599 ( 3.000 0.000 -1.922) 3.563 3.757 ( 0.432 0.000 2.312) 2.352 3.883 ( -1.863 0.000 -2.156) 2.849 3.924 ( 4.368 0.000 -11.225) 12.045 3.953 ( -5.810 0.000 4.343) 7.254 4.293 ( -11.832 0.000 3.325) 12.290 4.611 ( -20.434 0.000 1.497) 20.489 4.695 ( -1.364 0.000 -12.353) 12.428 4.865 ( -12.581 0.000 -8.235) 15.037 5.618 ( -1.123 0.000 -3.557) 3.730 5.691 ( 11.713 0.000 -4.794) 12.657 5.945 ( -5.738 0.000 3.007) 6.478 6.050 ( -5.034 0.000 -0.420) 5.052 6.175 ( -3.290 0.000 3.512) 4.813 6.215 ( -5.238 0.000 5.926) 7.909 6.454 ( 2.449 0.000 6.554) 6.996 6.496 ( 2.526 0.000 5.658) 6.197 6.629 ( 3.661 0.000 -2.510) 4.439 7.188 ( -0.311 0.000 -12.483) 12.487 7.277 ( -10.525 0.000 10.219) 14.670 7.568 ( -4.920 0.000 6.049) 7.797 7.868 ( 2.068 0.000 4.615) 5.058 8.122 ( -3.320 0.000 2.302) 4.040 8.205 ( -0.882 0.000 -6.377) 6.438 8.284 ( 18.260 0.000 4.256) 18.749 8.424 ( -6.786 0.000 -5.752) 8.896 8.527 ( -3.457 0.000 8.085) 8.793 8.794 ( 8.588 0.000 2.521) 8.950 8.805 ( -1.856 0.000 -7.252) 7.486 8.816 ( 5.978 0.000 -3.725) 7.043 8.857 ( 6.310 0.000 0.824) 6.364 9.435 ( 7.869 0.000 0.260) 7.874 9.506 ( 3.228 0.000 -1.267) 3.468 9.522 ( -3.987 0.000 1.651) 4.315 9.581 ( -4.385 0.000 -1.098) 4.521 9.711 ( -0.162 0.000 0.364) 0.399 9.868 ( 1.897 0.000 2.692) 3.293 9.911 ( 0.746 0.000 0.876) 1.151 9.982 ( -7.936 0.000 -0.102) 7.937 10.360 ( 16.449 0.000 -4.920) 17.169 10.734 ( 8.536 0.000 -7.081) 11.091 10.780 ( 0.113 0.000 -2.369) 2.372 10.810 ( -0.609 0.000 -3.206) 3.263 11.007 ( 8.545 0.000 6.407) 10.680 11.129 ( 0.392 0.000 3.435) 3.457 11.162 ( -0.473 0.000 2.513) 2.558 11.249 ( 0.293 0.000 -1.093) 1.131 11.255 ( 0.142 0.000 -1.633) 1.639 11.303 ( 6.945 0.000 -4.107) 8.069 11.763 ( -10.865 0.000 2.687) 11.193 11.837 ( -17.667 0.000 5.501) 18.504 12.419 ( -0.966 0.000 -0.374) 1.036 12.441 ( -1.949 0.000 -0.623) 2.046 13.654 ( -0.724 0.000 4.395) 4.454 13.866 ( -4.863 0.000 -2.340) 5.397 14.054 ( 1.728 0.000 -0.194) 1.739 14.133 ( 0.394 0.000 -1.629) 1.676 15.714 ( 4.214 0.000 -0.213) 4.219 15.815 ( 4.739 0.000 -4.311) 6.407 16.023 ( -3.092 0.000 5.201) 6.050 16.236 ( -1.618 0.000 -3.740) 4.075 16.608 ( -0.850 0.000 3.091) 3.206 16.830 ( -4.219 0.000 -2.359) 4.833 16.846 ( -0.021 0.000 2.603) 2.603 16.979 ( -5.109 0.000 2.548) 5.709 ======================= Grid point 77 (27/72) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 22.968 0.000 12.203) 26.009 1.375 ( 24.590 0.000 13.900) 28.247 1.722 ( -17.236 0.000 6.031) 18.261 1.815 ( 6.349 0.000 -7.013) 9.460 1.855 ( -23.722 0.000 7.366) 24.840 1.949 ( -5.867 0.000 -2.411) 6.343 2.113 ( 9.841 0.000 -17.713) 20.263 2.262 ( 2.934 0.000 -1.441) 3.269 2.428 ( 0.459 0.000 1.170) 1.257 2.445 ( 29.627 0.000 12.325) 32.088 2.456 ( -2.406 0.000 0.657) 2.494 2.792 ( 2.373 0.000 -4.805) 5.359 2.862 ( -4.894 0.000 -5.886) 7.655 3.130 ( -25.782 0.000 9.986) 27.649 3.171 ( 12.049 0.000 11.024) 16.331 3.271 ( 2.245 0.000 8.180) 8.483 3.402 ( 4.228 0.000 3.662) 5.593 3.446 ( -0.064 0.000 3.280) 3.280 3.449 ( 6.015 0.000 4.530) 7.530 3.569 ( -6.814 0.000 8.337) 10.767 3.781 ( 2.160 0.000 -0.061) 2.161 3.834 ( -2.964 0.000 -1.630) 3.383 3.929 ( 7.504 0.000 -4.589) 8.796 4.038 ( 0.388 0.000 -6.273) 6.285 4.205 ( 10.350 0.000 -15.984) 19.042 4.359 ( -2.477 0.000 -6.797) 7.234 4.515 ( -19.020 0.000 -13.831) 23.517 4.557 ( -14.637 0.000 -17.282) 22.648 5.610 ( 3.837 0.000 4.398) 5.837 5.748 ( -6.573 0.000 -0.438) 6.588 5.951 ( 4.645 0.000 -0.365) 4.659 6.005 ( -1.060 0.000 -1.635) 1.948 6.081 ( -4.355 0.000 -1.839) 4.728 6.091 ( -3.844 0.000 -2.020) 4.342 6.526 ( 3.364 0.000 11.781) 12.251 6.550 ( 1.227 0.000 6.066) 6.189 6.730 ( 7.158 0.000 2.950) 7.743 6.922 ( -13.053 0.000 11.675) 17.512 7.367 ( 6.673 0.000 -5.967) 8.951 7.481 ( -5.020 0.000 1.103) 5.139 7.928 ( 4.107 0.000 4.533) 6.117 8.024 ( -5.595 0.000 4.445) 7.146 8.230 ( 2.877 0.000 -7.565) 8.094 8.308 ( -5.088 0.000 -6.377) 8.158 8.480 ( 5.667 0.000 5.429) 7.848 8.567 ( -0.534 0.000 6.704) 6.725 8.790 ( 3.983 0.000 -7.426) 8.427 8.870 ( -1.405 0.000 -5.269) 5.453 8.941 ( 5.510 0.000 2.298) 5.970 8.966 ( 3.264 0.000 1.588) 3.630 9.454 ( -1.762 0.000 0.654) 1.879 9.485 ( -4.447 0.000 -0.663) 4.496 9.564 ( 3.632 0.000 1.152) 3.810 9.588 ( 3.177 0.000 0.705) 3.255 9.735 ( 3.978 0.000 -1.041) 4.111 9.846 ( -6.230 0.000 -1.521) 6.413 9.902 ( 1.439 0.000 2.010) 2.472 9.918 ( -0.151 0.000 1.355) 1.363 10.670 ( 15.343 0.000 1.277) 15.396 10.785 ( 0.394 0.000 -2.662) 2.691 10.796 ( -0.699 0.000 -2.969) 3.050 10.891 ( -1.320 0.000 2.603) 2.919 11.069 ( 7.602 0.000 -1.055) 7.675 11.138 ( 0.594 0.000 3.227) 3.281 11.150 ( -0.629 0.000 2.905) 2.973 11.255 ( 0.215 0.000 -1.364) 1.381 11.257 ( 0.034 0.000 -1.515) 1.515 11.336 ( -10.340 0.000 -6.729) 12.337 11.564 ( -3.166 0.000 4.062) 5.150 11.602 ( -5.628 0.000 3.117) 6.434 12.411 ( 0.035 0.000 -0.566) 0.567 12.417 ( -0.541 0.000 -0.564) 0.782 13.662 ( 1.940 0.000 1.793) 2.641 13.742 ( -6.189 0.000 -0.476) 6.207 14.094 ( 2.159 0.000 -0.279) 2.177 14.128 ( -1.148 0.000 -0.918) 1.470 15.800 ( 4.100 0.000 1.234) 4.282 15.859 ( -1.427 0.000 -0.116) 1.431 16.037 ( 5.379 0.000 2.172) 5.801 16.161 ( -5.950 0.000 -0.830) 6.007 16.627 ( 2.969 0.000 -0.434) 3.001 16.714 ( -5.724 0.000 -0.926) 5.798 16.872 ( 2.275 0.000 -0.538) 2.338 16.923 ( -2.553 0.000 -0.416) 2.586 ======================= Grid point 80 (28/72) ======================= q-point: ( 0.00 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 0.000 19.915 23.209) 30.582 0.982 ( 0.000 21.550 24.718) 32.793 1.662 ( 0.000 42.437 30.252) 52.116 1.860 ( 0.000 21.640 -12.964) 25.227 1.965 ( 0.000 6.145 -20.652) 21.547 2.193 ( 0.000 15.463 1.992) 15.590 2.289 ( 0.000 15.503 -1.421) 15.568 2.399 ( 0.000 0.220 -1.875) 1.888 2.608 ( 0.000 1.667 3.484) 3.862 2.684 ( 0.000 20.551 3.863) 20.911 2.764 ( 0.000 15.469 -5.291) 16.349 2.837 ( 0.000 0.299 -0.464) 0.552 2.894 ( 0.000 13.238 2.836) 13.539 2.970 ( 0.000 6.779 -0.366) 6.789 3.250 ( 0.000 3.715 3.711) 5.251 3.312 ( 0.000 20.501 -10.295) 22.941 3.356 ( 0.000 13.717 0.448) 13.724 3.402 ( 0.000 17.326 3.248) 17.628 3.543 ( 0.000 5.402 -3.949) 6.692 3.599 ( 0.000 16.785 -0.338) 16.789 3.950 ( 0.000 12.002 4.004) 12.653 3.961 ( 0.000 11.707 -9.896) 15.329 4.106 ( 0.000 12.411 5.678) 13.648 4.138 ( 0.000 21.583 -4.383) 22.024 4.390 ( 0.000 -5.462 0.759) 5.515 4.611 ( 0.000 2.357 -7.033) 7.417 4.918 ( 0.000 3.655 6.184) 7.183 4.994 ( 0.000 0.505 0.703) 0.866 5.490 ( 0.000 1.219 1.765) 2.145 5.644 ( 0.000 2.447 -7.288) 7.688 6.051 ( 0.000 -2.229 1.881) 2.917 6.131 ( 0.000 -0.700 2.148) 2.259 6.138 ( 0.000 -3.428 0.742) 3.507 6.187 ( 0.000 -1.563 8.391) 8.535 6.420 ( 0.000 -2.690 1.707) 3.186 6.486 ( 0.000 -0.386 4.912) 4.927 6.539 ( 0.000 -4.694 -1.540) 4.940 7.056 ( 0.000 -2.975 -14.169) 14.478 7.378 ( 0.000 -7.628 6.562) 10.062 7.645 ( 0.000 -7.781 -5.402) 9.472 7.871 ( 0.000 -3.329 14.274) 14.657 8.082 ( 0.000 8.691 -6.675) 10.959 8.244 ( 0.000 4.486 -4.450) 6.319 8.411 ( 0.000 16.764 4.060) 17.249 8.584 ( 0.000 -3.222 3.841) 5.013 8.620 ( 0.000 5.873 -6.036) 8.422 8.678 ( 0.000 -0.946 -2.526) 2.697 8.754 ( 0.000 -2.129 -12.938) 13.112 8.888 ( 0.000 14.901 2.575) 15.122 8.955 ( 0.000 13.069 0.428) 13.076 9.348 ( 0.000 -1.158 2.123) 2.418 9.478 ( 0.000 2.219 -3.082) 3.797 9.656 ( 0.000 6.781 2.834) 7.350 9.696 ( 0.000 -0.290 0.171) 0.337 9.808 ( 0.000 11.997 -0.202) 11.999 9.876 ( 0.000 7.584 3.084) 8.187 9.880 ( 0.000 -1.734 0.216) 1.747 10.115 ( 0.000 -1.888 12.177) 12.323 10.296 ( 0.000 9.884 -17.835) 20.391 10.513 ( 0.000 -9.441 -5.323) 10.838 10.759 ( 0.000 -5.724 -2.027) 6.072 10.780 ( 0.000 -0.818 -3.968) 4.051 10.977 ( 0.000 10.100 7.502) 12.581 11.120 ( 0.000 0.234 2.745) 2.755 11.142 ( 0.000 -1.296 1.964) 2.353 11.239 ( 0.000 -0.615 -1.102) 1.262 11.281 ( 0.000 4.221 -2.379) 4.845 11.330 ( 0.000 8.134 -3.997) 9.063 11.871 ( 0.000 -0.392 2.566) 2.596 12.079 ( 0.000 -0.217 -5.190) 5.195 12.472 ( 0.000 2.481 0.431) 2.518 12.480 ( 0.000 0.476 0.490) 0.683 13.589 ( 0.000 -8.559 4.623) 9.727 13.847 ( 0.000 -5.818 -4.328) 7.251 13.947 ( 0.000 -8.848 0.419) 8.858 14.030 ( 0.000 -10.421 -1.074) 10.476 15.650 ( 0.000 -2.349 -1.699) 2.899 15.710 ( 0.000 -4.639 -4.168) 6.236 16.010 ( 0.000 -6.109 4.508) 7.592 16.218 ( 0.000 -2.272 -5.046) 5.534 16.568 ( 0.000 -5.887 3.701) 6.953 16.746 ( 0.000 -8.896 -2.947) 9.371 16.782 ( 0.000 -7.960 4.949) 9.373 16.921 ( 0.000 -13.598 3.485) 14.038 ======================= Grid point 81 (29/72) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 16.391 15.195 18.113) 28.769 1.170 ( 17.896 20.191 18.922) 32.954 1.882 ( 14.990 25.531 9.026) 30.952 1.915 ( 9.385 23.348 -2.807) 25.319 2.023 ( 6.829 9.583 -10.710) 15.911 2.177 ( -2.533 16.288 1.106) 16.520 2.214 ( -6.987 15.677 0.314) 17.166 2.370 ( -17.255 3.347 0.401) 17.582 2.417 ( -1.335 0.922 -3.595) 3.944 2.677 ( -1.050 22.313 1.799) 22.410 2.730 ( -2.544 19.459 -1.043) 19.653 2.868 ( 4.728 6.377 0.204) 7.941 2.938 ( 7.936 6.510 7.406) 12.658 3.162 ( -2.561 14.375 -6.366) 15.929 3.231 ( 9.406 4.444 -0.727) 10.428 3.325 ( -1.630 9.600 1.493) 9.851 3.352 ( 5.710 8.478 -0.317) 10.226 3.493 ( 6.574 18.476 2.190) 19.732 3.583 ( 2.578 6.170 0.505) 6.706 3.656 ( 4.587 16.863 1.018) 17.505 3.923 ( -2.364 8.097 3.557) 9.154 3.995 ( 2.895 11.207 -9.935) 15.254 4.059 ( -3.177 18.064 2.714) 18.541 4.131 ( -0.497 20.714 -6.380) 21.680 4.286 ( -7.908 0.705 2.172) 8.231 4.623 ( -15.745 -0.863 -8.034) 17.697 4.657 ( -7.021 1.358 -1.785) 7.370 4.874 ( -10.413 3.126 -3.276) 11.355 5.624 ( -1.941 1.493 -2.664) 3.619 5.682 ( 11.363 -0.576 -3.327) 11.854 5.940 ( -6.275 -0.433 2.829) 6.896 6.031 ( -4.416 -1.933 -0.520) 4.848 6.146 ( -2.947 -2.432 2.670) 4.661 6.176 ( -5.701 -3.908 4.988) 8.524 6.440 ( 3.267 -1.149 6.581) 7.437 6.493 ( 2.761 -0.053 5.362) 6.032 6.602 ( 4.830 -2.487 -2.206) 5.864 7.120 ( 4.545 -5.050 -13.086) 14.745 7.203 ( -14.923 -4.897 11.362) 19.385 7.480 ( -6.026 -6.480 2.681) 9.246 8.054 ( 5.919 4.785 -4.830) 9.014 8.189 ( 9.159 -0.673 -2.942) 9.643 8.266 ( 2.481 4.081 -2.212) 5.263 8.370 ( -2.866 15.737 2.863) 16.250 8.515 ( -2.883 6.104 1.452) 6.905 8.626 ( -2.661 8.961 0.728) 9.377 8.728 ( -0.079 -4.884 -7.295) 8.779 8.773 ( 6.912 -3.010 -3.124) 8.161 8.942 ( 5.244 12.526 2.498) 13.807 8.993 ( 3.318 11.919 1.135) 12.425 9.432 ( 8.270 -0.220 1.587) 8.423 9.504 ( 2.357 0.775 -1.116) 2.721 9.596 ( -4.078 4.750 2.364) 6.693 9.668 ( -4.179 5.546 -1.075) 7.027 9.749 ( -3.352 4.767 1.987) 6.157 9.886 ( 1.574 3.780 1.957) 4.538 9.934 ( 2.725 4.118 0.325) 4.949 10.010 ( -6.252 2.375 2.950) 7.309 10.431 ( 10.201 2.987 -5.510) 11.973 10.635 ( 10.425 -5.715 -3.714) 12.456 10.744 ( -0.428 -5.690 -1.945) 6.028 10.785 ( 0.264 -2.468 -4.340) 4.999 11.016 ( -0.509 0.830 3.517) 3.649 11.093 ( 1.233 -3.490 1.365) 3.945 11.161 ( 0.727 1.267 2.289) 2.715 11.262 ( 0.669 2.219 -0.488) 2.369 11.276 ( 0.153 3.996 -1.262) 4.193 11.386 ( 4.399 5.632 -3.689) 8.042 11.773 ( -9.835 0.810 2.592) 10.203 11.879 ( -16.456 2.924 1.544) 16.785 12.450 ( -0.682 2.478 -0.386) 2.599 12.465 ( -1.207 2.278 -0.427) 2.613 13.573 ( -0.942 -8.409 4.097) 9.402 13.785 ( -6.360 -8.472 -2.532) 10.892 13.964 ( 1.744 -9.080 -0.001) 9.246 14.042 ( 0.739 -9.257 -1.578) 9.419 15.691 ( 3.871 -2.484 -0.930) 4.692 15.765 ( 4.621 -4.938 -4.085) 7.901 15.978 ( -2.026 -4.662 5.260) 7.315 16.204 ( -1.944 -3.015 -4.418) 5.691 16.546 ( -1.234 -6.177 3.082) 7.013 16.732 ( -3.618 -9.321 -1.468) 10.106 16.769 ( -0.078 -7.627 2.824) 8.134 16.878 ( -2.006 -9.423 2.075) 9.855 ======================= Grid point 82 (30/72) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 21.677 9.306 11.459) 26.226 1.565 ( 20.773 19.784 10.804) 30.654 1.896 ( -19.627 5.536 4.647) 20.916 1.931 ( -14.910 17.034 4.194) 23.023 2.030 ( 4.004 18.925 -5.917) 20.228 2.122 ( -3.650 14.304 -4.025) 15.301 2.191 ( 6.204 9.889 -13.596) 17.920 2.330 ( -3.189 7.255 -7.522) 10.926 2.450 ( 14.940 8.424 6.202) 18.239 2.612 ( -4.701 14.365 -0.314) 15.118 2.810 ( 15.808 29.854 10.430) 35.354 2.952 ( 4.935 12.788 -5.819) 14.891 3.052 ( -5.263 16.816 -5.852) 18.567 3.176 ( 11.505 2.457 10.764) 15.946 3.254 ( -16.957 13.440 10.036) 23.852 3.293 ( -1.454 4.543 8.960) 10.151 3.447 ( 4.798 3.173 5.348) 7.854 3.559 ( -5.036 4.440 7.266) 9.893 3.638 ( 5.664 19.129 2.861) 20.154 3.701 ( -1.125 20.672 4.265) 21.138 3.944 ( 7.466 1.440 -2.937) 8.151 4.016 ( -0.081 21.105 -0.175) 21.105 4.028 ( -1.032 14.680 -3.121) 15.044 4.077 ( -3.449 7.050 -1.013) 7.913 4.295 ( 10.815 11.791 -19.261) 25.039 4.353 ( -3.746 0.352 -6.462) 7.477 4.486 ( -13.825 -2.670 -10.225) 17.401 4.605 ( -16.300 7.430 -18.499) 25.751 5.618 ( 3.678 1.120 4.357) 5.811 5.742 ( -5.701 -0.282 0.296) 5.716 5.931 ( 4.198 -1.758 0.719) 4.607 5.988 ( -1.559 -1.461 -1.523) 2.624 6.046 ( -3.680 -3.311 -0.997) 5.049 6.066 ( -3.922 -2.161 -1.332) 4.672 6.516 ( 3.369 -0.809 10.962) 11.497 6.543 ( 0.931 -0.620 6.104) 6.206 6.719 ( 7.524 -1.020 2.748) 8.075 6.908 ( -12.356 -1.211 10.374) 16.179 7.252 ( 6.726 -7.722 -5.358) 11.558 7.375 ( -5.746 -7.578 -0.392) 9.518 8.149 ( 4.794 11.729 -4.956) 13.606 8.241 ( -4.450 12.894 -2.355) 13.842 8.283 ( 3.233 3.769 -5.622) 7.500 8.347 ( -2.534 3.403 -3.480) 5.488 8.521 ( 3.506 5.877 5.540) 8.805 8.600 ( -2.925 4.699 6.512) 8.547 8.739 ( 4.390 -2.233 -4.579) 6.725 8.829 ( -2.247 -2.455 -3.169) 4.595 9.062 ( 5.141 9.768 1.517) 11.142 9.074 ( 3.682 10.125 1.658) 10.900 9.512 ( -0.782 4.346 1.828) 4.779 9.545 ( -2.709 3.627 1.608) 4.804 9.578 ( 1.326 2.871 0.433) 3.192 9.603 ( 1.605 2.629 1.233) 3.318 9.739 ( 4.011 0.744 -1.135) 4.234 9.851 ( -5.389 1.243 -1.740) 5.798 9.962 ( 1.556 5.675 1.530) 6.080 9.976 ( 0.422 5.868 0.900) 5.951 10.636 ( 9.516 -3.564 3.818) 10.855 10.722 ( -0.669 -5.689 -0.503) 5.750 10.766 ( 1.677 -2.316 -2.722) 3.948 10.835 ( -0.481 -5.970 3.362) 6.868 11.035 ( 7.949 -1.872 -3.213) 8.776 11.128 ( 1.146 -5.757 -1.791) 6.137 11.162 ( -0.433 2.174 0.248) 2.230 11.230 ( -3.503 1.275 -2.271) 4.366 11.298 ( 1.615 6.577 1.309) 6.898 11.401 ( -6.402 4.918 -3.984) 9.003 11.578 ( -4.745 1.085 3.741) 6.139 11.618 ( -7.868 1.286 2.309) 8.300 12.449 ( 0.447 3.185 -0.349) 3.236 12.456 ( -0.135 3.660 -0.486) 3.694 13.574 ( 1.623 -8.978 1.693) 9.280 13.650 ( -6.204 -9.308 -0.495) 11.197 14.005 ( 2.170 -9.050 -0.383) 9.314 14.038 ( -1.129 -9.055 -1.062) 9.186 15.770 ( 3.618 -3.199 0.831) 4.900 15.817 ( -0.629 -4.320 -0.378) 4.382 16.003 ( 5.458 -3.376 2.407) 6.854 16.128 ( -5.934 -3.216 -1.128) 6.843 16.555 ( 2.386 -7.214 0.128) 7.600 16.631 ( -5.185 -8.180 -0.514) 9.699 16.795 ( 2.266 -7.624 -0.365) 7.962 16.843 ( -2.237 -7.919 -0.565) 8.248 ======================= Grid point 85 (31/72) ======================= q-point: ( 0.00 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 24.521 13.602) 28.041 1.414 ( 0.000 22.762 16.016) 27.832 2.121 ( 0.000 10.217 -16.884) 19.734 2.262 ( 0.000 16.437 -17.609) 24.088 2.418 ( 0.000 5.855 -0.347) 5.865 2.473 ( 0.000 30.691 10.078) 32.303 2.616 ( 0.000 7.918 -2.304) 8.246 2.626 ( 0.000 23.968 2.231) 24.072 2.657 ( 0.000 17.585 3.003) 17.840 2.860 ( 0.000 3.410 0.834) 3.510 2.956 ( 0.000 7.033 -2.558) 7.483 3.046 ( 0.000 5.155 -7.515) 9.113 3.253 ( 0.000 10.557 9.520) 14.215 3.345 ( 0.000 44.553 7.592) 45.196 3.539 ( 0.000 30.203 4.345) 30.514 3.603 ( 0.000 8.660 -5.882) 10.468 3.606 ( 0.000 11.406 6.754) 13.255 3.855 ( 0.000 24.192 5.713) 24.857 3.860 ( 0.000 23.990 -4.969) 24.499 3.880 ( 0.000 8.016 -1.111) 8.093 4.208 ( 0.000 15.997 10.178) 18.960 4.366 ( 0.000 28.876 -16.454) 33.235 4.422 ( 0.000 11.810 -4.776) 12.739 4.536 ( 0.000 24.787 3.496) 25.032 4.648 ( 0.000 16.241 -8.415) 18.291 4.699 ( 0.000 19.382 -4.303) 19.854 5.076 ( 0.000 11.507 2.735) 11.828 5.101 ( 0.000 17.711 6.094) 18.730 5.557 ( 0.000 6.724 2.114) 7.048 5.739 ( 0.000 7.992 -6.772) 10.475 5.978 ( 0.000 -5.778 0.285) 5.785 6.029 ( 0.000 -6.607 -1.283) 6.731 6.124 ( 0.000 -0.972 3.297) 3.437 6.158 ( 0.000 -0.813 5.668) 5.726 6.375 ( 0.000 -1.876 -0.096) 1.878 6.434 ( 0.000 -5.421 -1.138) 5.539 6.498 ( 0.000 2.096 6.389) 6.724 6.986 ( 0.000 -3.942 -12.243) 12.862 7.238 ( 0.000 -6.489 3.467) 7.357 7.476 ( 0.000 -9.203 -5.905) 10.934 7.812 ( 0.000 -2.766 11.601) 11.926 8.168 ( 0.000 1.426 -7.022) 7.165 8.253 ( 0.000 -3.814 -0.092) 3.815 8.516 ( 0.000 -1.594 2.829) 3.247 8.604 ( 0.000 -7.815 -10.907) 13.417 8.620 ( 0.000 -1.751 -1.972) 2.637 8.760 ( 0.000 14.200 2.129) 14.359 8.840 ( 0.000 7.080 -1.638) 7.267 9.177 ( 0.000 9.954 0.206) 9.956 9.221 ( 0.000 11.658 -0.631) 11.675 9.342 ( 0.000 3.489 7.427) 8.206 9.550 ( 0.000 5.252 -0.969) 5.340 9.680 ( 0.000 1.673 -1.496) 2.244 9.724 ( 0.000 -0.884 -1.003) 1.337 9.869 ( 0.000 1.853 4.168) 4.562 9.983 ( 0.000 -4.259 8.230) 9.267 10.093 ( 0.000 10.574 -2.383) 10.839 10.182 ( 0.000 15.735 2.310) 15.904 10.234 ( 0.000 -13.275 -3.051) 13.621 10.510 ( 0.000 7.817 -6.620) 10.243 10.670 ( 0.000 1.262 0.172) 1.274 10.774 ( 0.000 3.069 -4.953) 5.827 11.118 ( 0.000 3.621 7.348) 8.191 11.134 ( 0.000 0.579 2.715) 2.776 11.165 ( 0.000 5.118 0.964) 5.208 11.261 ( 0.000 3.501 0.857) 3.605 11.397 ( 0.000 6.799 -3.676) 7.729 11.491 ( 0.000 7.608 -4.564) 8.872 11.856 ( 0.000 -1.000 2.384) 2.585 12.069 ( 0.000 -0.914 -5.800) 5.872 12.468 ( 0.000 -1.924 1.661) 2.541 12.514 ( 0.000 0.644 -0.894) 1.102 13.358 ( 0.000 -14.582 5.188) 15.477 13.639 ( 0.000 -14.861 -5.319) 15.784 13.715 ( 0.000 -14.582 0.724) 14.600 13.747 ( 0.000 -17.964 -0.097) 17.964 15.576 ( 0.000 -4.893 -2.930) 5.704 15.584 ( 0.000 -8.192 -3.925) 9.083 15.855 ( 0.000 -9.226 6.634) 11.363 16.149 ( 0.000 -5.201 -7.409) 9.052 16.410 ( 0.000 -10.084 3.068) 10.540 16.530 ( 0.000 -12.571 -0.472) 12.580 16.572 ( 0.000 -13.125 3.285) 13.530 16.635 ( 0.000 -16.204 2.632) 16.417 ======================= Grid point 86 (32/72) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 10.227 21.165 11.047) 25.972 1.555 ( 14.458 19.777 15.103) 28.779 2.139 ( 1.209 9.561 -15.916) 18.606 2.309 ( 2.579 16.070 -12.878) 20.754 2.414 ( -2.272 5.554 -3.810) 7.108 2.428 ( -7.005 7.828 -1.388) 10.596 2.577 ( -1.796 21.639 2.308) 21.836 2.614 ( -0.163 23.978 3.354) 24.212 2.640 ( 1.263 26.717 5.010) 27.212 2.925 ( 8.604 5.267 3.869) 10.805 2.990 ( 1.202 8.855 -3.834) 9.723 3.113 ( 1.054 4.119 3.793) 5.698 3.274 ( 5.890 17.331 -0.551) 18.313 3.424 ( 4.229 33.116 3.548) 33.573 3.511 ( 2.672 20.722 4.669) 21.409 3.569 ( -4.257 13.463 0.795) 14.143 3.641 ( 2.201 16.712 3.774) 17.274 3.768 ( -1.884 16.431 1.676) 16.623 3.883 ( 1.070 10.876 0.081) 10.928 3.991 ( 6.170 22.251 0.963) 23.110 4.181 ( -2.028 13.876 7.244) 15.784 4.373 ( -3.583 27.260 -5.414) 28.023 4.399 ( -1.149 15.610 -5.454) 16.575 4.531 ( 1.262 26.857 -2.986) 27.052 4.615 ( -5.213 4.069 -11.140) 12.955 4.666 ( -1.975 28.533 -4.793) 29.000 4.838 ( -16.730 19.825 3.254) 26.144 5.066 ( -4.974 19.024 -1.640) 19.732 5.671 ( 3.013 2.574 -0.960) 4.077 5.721 ( 1.930 6.946 -1.889) 7.452 5.922 ( -4.065 -2.092 0.670) 4.620 5.981 ( -1.939 -2.645 -0.741) 3.362 6.076 ( -6.487 -5.108 3.547) 8.987 6.099 ( -3.880 -2.424 1.953) 4.974 6.423 ( 4.720 -0.328 4.909) 6.818 6.504 ( 3.024 1.394 6.023) 6.882 6.544 ( 6.142 -3.044 -0.854) 6.908 7.022 ( 3.581 -4.891 -11.146) 12.688 7.115 ( -11.577 -4.120 6.339) 13.827 7.354 ( -6.601 -6.423 -1.285) 9.300 7.987 ( 11.189 -6.603 2.059) 13.154 8.214 ( 4.044 -0.510 -6.666) 7.813 8.262 ( 1.178 -3.474 0.420) 3.692 8.547 ( -0.380 1.059 -4.211) 4.358 8.580 ( 0.336 -6.788 -2.557) 7.261 8.677 ( 2.214 0.158 -0.668) 2.318 8.764 ( 2.384 8.985 1.117) 9.362 8.818 ( -0.926 7.387 -1.656) 7.627 9.225 ( 2.326 13.592 1.518) 13.873 9.245 ( 3.549 11.130 0.922) 11.718 9.432 ( 8.584 0.713 5.682) 10.319 9.551 ( 1.325 4.546 0.673) 4.783 9.666 ( -1.882 4.366 -0.075) 4.755 9.712 ( -0.109 0.676 -1.449) 1.603 9.841 ( -3.978 2.305 3.084) 5.536 9.998 ( -3.234 2.453 3.828) 5.580 10.053 ( 1.651 3.357 -0.779) 3.822 10.090 ( -1.976 5.272 -0.366) 5.642 10.432 ( 11.359 1.814 -0.069) 11.503 10.591 ( 6.913 3.420 -2.805) 8.207 10.644 ( -1.726 -1.970 0.513) 2.669 10.756 ( -1.890 1.848 -4.203) 4.965 11.040 ( -5.342 0.226 2.428) 5.872 11.053 ( -3.556 1.503 0.614) 3.909 11.210 ( 2.435 3.706 0.970) 4.539 11.338 ( 1.585 5.479 1.022) 5.794 11.390 ( 1.721 6.468 -1.288) 6.816 11.499 ( 0.604 6.179 -3.200) 6.985 11.786 ( -7.556 0.497 2.097) 7.857 11.918 ( -13.715 1.142 -1.838) 13.885 12.473 ( 0.862 -0.367 0.405) 1.021 12.519 ( 0.786 2.040 -1.591) 2.704 13.339 ( -1.542 -15.076 4.011) 15.677 13.541 ( -8.159 -16.152 -2.333) 18.245 13.716 ( 1.706 -15.868 0.069) 15.960 13.791 ( 1.429 -15.971 -1.661) 16.121 15.610 ( 3.099 -6.507 -2.002) 7.480 15.638 ( 4.555 -7.234 -3.451) 9.219 15.854 ( 0.525 -7.623 6.331) 9.923 16.124 ( -2.468 -5.496 -6.092) 8.568 16.382 ( -2.143 -10.323 3.037) 10.972 16.503 ( -3.585 -13.632 0.722) 14.114 16.566 ( 0.391 -12.803 1.819) 12.937 16.642 ( 0.538 -14.323 0.562) 14.344 ======================= Grid point 87 (33/72) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 15.402 14.972 6.954) 22.577 1.906 ( 15.713 14.449 10.151) 23.637 2.052 ( -9.782 10.214 1.395) 14.211 2.223 ( -3.091 11.874 -5.817) 13.579 2.365 ( -2.591 9.375 -10.292) 14.161 2.391 ( -11.023 14.969 -0.038) 18.590 2.495 ( 6.117 17.858 -7.401) 20.275 2.592 ( -3.300 21.747 -2.804) 22.173 2.771 ( 7.896 21.269 5.070) 23.247 2.905 ( -6.167 15.066 0.369) 16.284 3.124 ( 7.199 6.114 1.218) 9.524 3.181 ( 4.545 2.232 5.834) 7.724 3.373 ( 3.222 16.742 -1.787) 17.143 3.461 ( -3.610 10.274 1.556) 11.000 3.510 ( 2.774 12.638 2.082) 13.105 3.597 ( -1.997 24.057 4.080) 24.482 3.668 ( 6.397 28.302 9.389) 30.497 3.789 ( 0.830 22.069 6.599) 23.049 3.971 ( 8.387 5.661 -1.407) 10.216 4.096 ( 3.523 17.980 3.188) 18.597 4.119 ( -3.868 9.644 0.849) 10.425 4.205 ( -8.357 24.744 4.073) 26.433 4.389 ( -2.044 13.913 -6.900) 15.664 4.436 ( -9.419 9.220 -6.478) 14.687 4.551 ( -1.370 29.130 -2.244) 29.248 4.581 ( -5.693 24.758 -1.908) 25.476 4.726 ( 7.471 29.957 -14.569) 34.139 4.914 ( -10.215 25.292 -13.487) 30.429 5.670 ( 2.517 4.779 3.399) 6.382 5.755 ( -3.385 2.132 0.251) 4.009 5.896 ( 1.254 -1.730 1.454) 2.584 5.939 ( -4.380 -4.787 -1.456) 6.650 5.986 ( 0.980 -0.614 1.174) 1.648 6.028 ( -3.071 -0.965 0.069) 3.219 6.506 ( 3.175 0.060 8.289) 8.876 6.536 ( 0.214 0.258 6.475) 6.483 6.695 ( 8.799 -1.267 2.404) 9.209 6.885 ( -10.993 -1.008 7.145) 13.150 7.117 ( 5.926 -6.275 -7.273) 11.286 7.237 ( -6.133 -6.618 -3.432) 9.653 8.157 ( 6.439 -7.178 -2.757) 10.029 8.237 ( -1.794 -6.807 -3.003) 7.653 8.340 ( 5.876 0.421 -4.580) 7.462 8.459 ( -6.121 0.116 -7.889) 9.986 8.629 ( 2.309 0.679 3.260) 4.052 8.667 ( -1.683 2.870 1.812) 3.788 8.817 ( 2.223 6.027 0.272) 6.430 8.837 ( 0.859 4.527 0.007) 4.608 9.283 ( 3.796 11.473 2.431) 12.327 9.315 ( 2.017 13.573 1.661) 13.822 9.572 ( 4.147 1.115 5.053) 6.631 9.591 ( 1.506 4.384 2.711) 5.370 9.640 ( -0.389 2.640 1.187) 2.920 9.707 ( -6.039 4.741 1.539) 7.830 9.784 ( 6.004 4.630 -2.748) 8.064 9.909 ( -4.871 4.651 -3.108) 7.417 10.090 ( 1.529 4.423 1.108) 4.809 10.103 ( 0.681 4.211 0.699) 4.323 10.585 ( 3.611 0.530 2.712) 4.547 10.624 ( 0.427 -2.851 0.877) 3.013 10.706 ( 0.668 -3.448 -2.428) 4.270 10.725 ( 0.508 -1.119 3.118) 3.351 10.991 ( 1.864 -1.966 -0.378) 2.735 11.028 ( -0.636 -3.247 -2.173) 3.959 11.256 ( 3.116 6.894 -3.062) 8.161 11.311 ( -1.986 6.186 -3.223) 7.252 11.456 ( 3.156 8.795 2.307) 9.625 11.503 ( -0.548 5.165 -1.066) 5.303 11.603 ( -7.962 1.661 2.210) 8.428 11.645 ( -11.556 1.923 1.164) 11.773 12.507 ( 2.338 2.313 -0.066) 3.290 12.535 ( -0.011 3.683 -1.049) 3.830 13.324 ( 0.770 -16.364 1.499) 16.451 13.391 ( -6.255 -16.965 -0.364) 18.085 13.758 ( 2.172 -15.849 -0.736) 16.014 13.791 ( -1.125 -15.856 -1.523) 15.969 15.671 ( 2.699 -7.161 0.018) 7.653 15.698 ( 0.487 -7.656 -0.420) 7.683 15.916 ( 6.225 -5.215 2.537) 8.508 16.046 ( -5.859 -5.174 -2.095) 8.093 16.363 ( 0.868 -12.005 1.344) 12.111 16.417 ( -4.255 -13.355 0.750) 14.037 16.594 ( 2.154 -12.561 -0.408) 12.751 16.634 ( -1.504 -13.051 -0.913) 13.169 ======================= Grid point 90 (34/72) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 0.000 21.818 7.329) 23.016 1.835 ( 0.000 19.863 7.985) 21.408 2.328 ( 0.000 10.514 -8.322) 13.409 2.455 ( 0.000 5.898 -7.261) 9.354 2.576 ( 0.000 8.421 -11.790) 14.489 2.581 ( 0.000 -0.098 -0.738) 0.745 2.828 ( 0.000 3.072 0.088) 3.074 2.996 ( 0.000 0.292 0.604) 0.671 3.079 ( 0.000 18.962 1.333) 19.009 3.098 ( 0.000 19.629 4.285) 20.091 3.154 ( 0.000 25.150 1.403) 25.189 3.217 ( 0.000 12.410 -3.412) 12.870 3.506 ( 0.000 16.976 5.980) 17.998 3.797 ( 0.000 11.886 -4.608) 12.748 3.830 ( 0.000 12.939 3.232) 13.337 3.950 ( 0.000 4.120 0.496) 4.149 4.100 ( 0.000 22.535 2.857) 22.715 4.182 ( 0.000 9.848 8.079) 12.738 4.192 ( 0.000 11.038 1.963) 11.211 4.301 ( 0.000 44.031 5.545) 44.379 4.541 ( 0.000 22.297 -2.445) 22.430 4.630 ( 0.000 5.627 0.652) 5.665 4.720 ( 0.000 1.646 -3.701) 4.051 5.013 ( 0.000 35.867 -14.410) 38.653 5.044 ( 0.000 25.054 8.988) 26.617 5.350 ( 0.000 35.799 -2.318) 35.874 5.514 ( 0.000 30.334 -0.501) 30.338 5.603 ( 0.000 30.342 -2.677) 30.460 5.748 ( 0.000 6.945 0.867) 6.999 5.824 ( 0.000 -9.694 0.308) 9.698 5.949 ( 0.000 5.577 -1.204) 5.705 5.978 ( 0.000 15.911 -2.877) 16.169 6.089 ( 0.000 -1.961 3.152) 3.712 6.185 ( 0.000 5.079 -1.488) 5.293 6.356 ( 0.000 0.261 -1.523) 1.545 6.361 ( 0.000 -1.165 -0.441) 1.246 6.587 ( 0.000 7.993 8.102) 11.381 6.916 ( 0.000 -2.787 -6.333) 6.919 7.129 ( 0.000 -4.676 1.369) 4.872 7.306 ( 0.000 -7.869 -4.881) 9.260 7.760 ( 0.000 -2.751 8.854) 9.272 8.102 ( 0.000 -11.077 4.574) 11.984 8.142 ( 0.000 -4.395 -7.641) 8.815 8.413 ( 0.000 -11.350 -6.586) 13.122 8.515 ( 0.000 1.707 1.872) 2.533 8.613 ( 0.000 0.946 -2.254) 2.445 8.924 ( 0.000 1.422 0.500) 1.508 8.940 ( 0.000 5.003 -0.018) 5.003 9.226 ( 0.000 0.457 3.379) 3.410 9.320 ( 0.000 -1.015 -0.356) 1.075 9.474 ( 0.000 3.831 3.308) 5.062 9.619 ( 0.000 -0.864 -0.668) 1.093 9.693 ( 0.000 -7.226 0.000) 7.226 9.735 ( 0.000 5.397 -2.972) 6.161 9.848 ( 0.000 -1.650 1.400) 2.164 9.917 ( 0.000 -7.409 3.196) 8.069 10.012 ( 0.000 2.920 -2.842) 4.075 10.201 ( 0.000 5.117 -4.001) 6.496 10.565 ( 0.000 20.880 3.448) 21.163 10.675 ( 0.000 7.923 1.372) 8.041 10.871 ( 0.000 14.818 -2.213) 14.983 10.910 ( 0.000 9.302 -2.309) 9.584 11.152 ( 0.000 0.156 9.423) 9.424 11.163 ( 0.000 2.344 3.398) 4.128 11.291 ( 0.000 7.424 -0.493) 7.440 11.395 ( 0.000 10.530 3.761) 11.182 11.525 ( 0.000 6.378 -1.444) 6.539 11.609 ( 0.000 4.494 -4.440) 6.317 11.837 ( 0.000 -0.899 1.323) 1.599 12.047 ( 0.000 -1.298 -7.005) 7.124 12.397 ( 0.000 -5.545 0.905) 5.618 12.436 ( 0.000 -10.241 -2.494) 10.540 13.063 ( 0.000 -14.736 6.377) 16.057 13.323 ( 0.000 -16.451 -4.954) 17.181 13.377 ( 0.000 -18.789 -0.366) 18.792 13.395 ( 0.000 -17.901 -0.584) 17.910 15.399 ( 0.000 -10.663 -2.746) 11.011 15.473 ( 0.000 -5.539 -4.389) 7.068 15.674 ( 0.000 -9.104 8.340) 12.346 16.003 ( 0.000 -10.115 -7.407) 12.537 16.188 ( 0.000 -12.771 2.541) 13.022 16.282 ( 0.000 -14.129 4.019) 14.690 16.301 ( 0.000 -14.016 1.468) 14.093 16.302 ( 0.000 -16.118 -1.471) 16.185 ======================= Grid point 91 (35/72) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 5.473 19.501 5.981) 21.119 1.925 ( 9.462 17.899 8.597) 21.996 2.320 ( -1.712 8.415 -8.792) 12.290 2.481 ( -1.352 4.304 -3.033) 5.437 2.507 ( -2.057 5.322 -2.876) 6.390 2.601 ( 3.388 7.892 -14.463) 16.821 2.845 ( -2.949 6.683 3.297) 8.015 3.017 ( 1.355 2.658 5.990) 6.692 3.081 ( -1.500 21.320 2.107) 21.477 3.140 ( 7.099 15.231 -1.027) 16.835 3.189 ( 4.103 16.908 2.293) 17.549 3.238 ( 1.189 14.398 -2.505) 14.663 3.536 ( 3.329 14.966 2.924) 15.608 3.749 ( -4.398 12.989 -3.358) 14.119 3.811 ( -2.922 12.685 2.880) 13.332 3.893 ( -3.027 8.772 0.718) 9.307 4.049 ( -2.213 10.142 1.125) 10.442 4.087 ( -4.689 13.155 3.046) 14.294 4.242 ( -0.826 7.355 0.404) 7.413 4.383 ( 7.557 42.922 7.177) 44.170 4.494 ( -5.365 14.837 -3.132) 16.085 4.675 ( 1.000 12.066 -1.468) 12.196 4.738 ( 5.244 13.837 1.993) 14.931 4.950 ( -6.981 25.032 8.310) 27.283 5.110 ( 6.922 32.325 -11.838) 35.113 5.296 ( -5.507 33.785 -4.312) 34.501 5.395 ( -9.374 32.957 1.185) 34.285 5.588 ( -2.201 30.196 -5.846) 30.836 5.765 ( 0.872 5.417 1.297) 5.638 5.810 ( -0.848 -7.803 -0.190) 7.851 5.926 ( -3.498 6.171 -0.164) 7.095 5.991 ( -0.302 10.727 -3.115) 11.174 6.074 ( 0.523 6.855 1.406) 7.018 6.090 ( -4.638 6.198 0.188) 7.743 6.428 ( 5.536 0.835 1.463) 5.786 6.482 ( 8.562 -2.036 -0.471) 8.813 6.590 ( 0.557 7.756 8.303) 11.376 6.937 ( 2.308 -3.486 -6.695) 7.893 7.046 ( -7.673 -2.745 2.671) 8.576 7.233 ( -5.563 -5.804 -3.913) 8.941 7.856 ( 7.347 -6.615 5.105) 11.126 8.078 ( -1.323 -11.363 1.505) 11.538 8.201 ( 4.464 -4.571 -4.257) 7.677 8.394 ( -1.351 -10.631 -5.389) 11.996 8.580 ( 5.273 1.922 0.404) 5.627 8.645 ( 2.280 -1.206 -1.207) 2.848 8.889 ( -2.734 0.646 0.210) 2.817 8.909 ( -1.794 3.956 -0.432) 4.365 9.340 ( 9.681 1.010 2.400) 10.025 9.376 ( 3.882 1.388 0.171) 4.126 9.477 ( 2.770 1.817 5.127) 6.104 9.643 ( 3.960 2.355 2.208) 5.109 9.723 ( 0.253 1.155 -2.275) 2.564 9.797 ( 3.044 4.693 -1.916) 5.913 9.832 ( -4.168 -4.602 3.659) 7.207 9.904 ( 5.056 -6.494 0.818) 8.271 10.061 ( 4.396 1.980 -3.646) 6.045 10.153 ( -4.878 7.395 -3.495) 9.523 10.629 ( -4.668 1.377 3.377) 5.924 10.655 ( 6.966 16.165 2.365) 17.760 10.811 ( -5.674 10.805 -2.845) 12.531 10.868 ( -2.616 10.370 -1.967) 10.874 11.051 ( -5.042 1.135 2.564) 5.769 11.122 ( -7.062 4.748 5.265) 10.007 11.298 ( 3.504 5.364 -1.864) 6.673 11.459 ( -3.030 5.267 -0.815) 6.130 11.508 ( 5.541 7.527 3.767) 10.077 11.633 ( 1.190 7.381 -1.531) 7.632 11.794 ( -5.347 0.368 1.084) 5.468 11.940 ( -10.040 1.732 -3.561) 10.793 12.424 ( 3.125 -5.014 0.230) 5.913 12.484 ( 4.728 -7.317 -3.302) 9.316 13.030 ( -3.092 -15.436 4.427) 16.353 13.198 ( -9.549 -17.798 -1.501) 20.254 13.381 ( 1.842 -17.705 -1.055) 17.832 13.452 ( 1.565 -18.260 -2.497) 18.496 15.434 ( 3.165 -10.579 -1.861) 11.198 15.505 ( 2.426 -7.275 -3.185) 8.304 15.704 ( 3.344 -7.520 6.411) 10.432 15.974 ( -2.385 -10.338 -5.950) 12.164 16.157 ( -2.794 -13.364 2.773) 13.932 16.235 ( -4.499 -12.829 2.849) 13.890 16.294 ( 1.284 -14.743 0.168) 14.799 16.348 ( 2.003 -15.178 -0.510) 15.318 ======================= Grid point 92 (36/72) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 9.045 14.444 3.445) 17.388 2.147 ( 3.643 10.933 6.032) 13.007 2.252 ( 3.457 9.522 -2.517) 10.438 2.421 ( -2.085 8.091 -4.338) 9.414 2.499 ( -0.718 6.713 -6.914) 9.663 2.636 ( -14.588 9.829 6.298) 18.684 2.770 ( 11.800 8.111 -7.565) 16.194 2.973 ( -7.774 11.224 -1.765) 13.766 3.109 ( 3.815 12.730 4.621) 14.069 3.178 ( -3.031 13.307 3.915) 14.198 3.304 ( 7.460 15.446 1.004) 17.183 3.334 ( 4.706 13.648 -0.089) 14.437 3.598 ( 2.078 11.957 0.092) 12.136 3.659 ( -4.570 11.336 -0.550) 12.234 3.759 ( 0.328 12.954 -0.764) 12.981 3.843 ( -6.058 10.383 -1.658) 12.134 4.002 ( 5.232 6.693 -2.126) 8.757 4.142 ( 4.563 8.132 2.635) 9.690 4.167 ( -4.343 4.494 -5.000) 8.004 4.330 ( -10.376 7.188 -2.118) 12.799 4.553 ( 9.429 35.967 7.213) 37.876 4.710 ( -1.312 26.356 3.999) 26.690 4.765 ( -0.940 28.307 7.626) 29.331 4.859 ( -2.160 23.895 6.797) 24.936 5.158 ( -3.602 31.727 -3.319) 32.103 5.196 ( -3.440 32.911 -3.442) 33.269 5.329 ( 6.789 29.544 -10.698) 32.147 5.493 ( -7.688 29.356 -10.907) 32.247 5.782 ( 1.267 3.456 1.499) 3.974 5.810 ( -0.099 -6.016 -0.080) 6.017 5.855 ( -1.162 9.001 0.373) 9.084 5.915 ( -5.206 6.900 -2.152) 8.908 6.085 ( 1.687 12.826 1.238) 12.995 6.098 ( 0.582 11.664 1.222) 11.743 6.519 ( 3.486 1.353 4.968) 6.218 6.561 ( -0.740 1.865 5.458) 5.815 6.689 ( 9.468 2.121 3.189) 10.213 6.875 ( -9.444 0.371 3.363) 10.032 7.009 ( 4.982 -4.722 -6.519) 9.467 7.119 ( -6.089 -5.388 -5.041) 9.567 7.979 ( 4.940 -10.223 2.091) 11.545 8.047 ( -2.270 -11.815 1.334) 12.105 8.292 ( 4.544 -5.359 -4.631) 8.415 8.361 ( -2.431 -8.313 -5.507) 10.264 8.650 ( 1.186 1.158 0.727) 1.810 8.663 ( -0.323 -1.320 0.751) 1.553 8.872 ( 1.574 -0.426 0.059) 1.632 8.898 ( -0.218 1.462 -0.677) 1.626 9.439 ( 3.904 3.575 2.327) 5.783 9.487 ( 1.924 2.684 1.136) 3.492 9.601 ( 8.262 1.681 4.585) 9.597 9.702 ( 0.289 4.281 3.434) 5.496 9.705 ( -1.527 5.030 4.461) 6.895 9.742 ( -3.869 -1.133 0.138) 4.034 9.880 ( 6.862 2.161 0.368) 7.203 10.013 ( -4.287 -1.089 -0.169) 4.426 10.075 ( 5.231 7.351 -4.650) 10.150 10.138 ( 1.726 3.728 -4.380) 6.005 10.530 ( -2.305 -5.497 0.465) 5.979 10.612 ( -9.442 -2.089 -2.558) 10.003 10.826 ( 5.556 14.064 1.223) 15.171 10.864 ( 0.939 12.082 -0.211) 12.121 10.971 ( -2.712 -0.308 1.806) 3.273 10.996 ( -4.872 0.321 1.632) 5.148 11.394 ( 6.462 6.250 -2.325) 9.286 11.438 ( 2.300 6.474 -2.178) 7.208 11.568 ( -2.054 4.066 3.579) 5.794 11.618 ( -8.088 2.976 -0.587) 8.638 11.663 ( 0.362 8.048 2.626) 8.473 11.742 ( -7.641 8.050 0.350) 11.105 12.519 ( 5.661 -1.593 -0.192) 5.884 12.568 ( 1.948 -1.170 -2.119) 3.107 12.971 ( -1.608 -18.774 1.257) 18.884 13.024 ( -7.040 -19.756 0.103) 20.973 13.421 ( 2.025 -17.983 -1.709) 18.178 13.453 ( -1.101 -18.229 -2.484) 18.430 15.498 ( 2.936 -10.150 -0.347) 10.572 15.531 ( -0.169 -9.456 -0.526) 9.472 15.805 ( 6.544 -6.397 1.611) 9.292 15.917 ( -4.130 -8.779 -3.065) 10.174 16.111 ( -1.044 -13.753 2.709) 14.056 16.141 ( -4.049 -13.982 2.922) 14.847 16.331 ( 2.141 -14.009 -0.874) 14.199 16.362 ( -0.656 -14.411 -1.282) 14.483 ======================= Grid point 95 (37/72) ======================= q-point: ( 0.00 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 0.000 13.969 2.956) 14.278 2.167 ( 0.000 15.228 2.194) 15.385 2.495 ( 0.000 5.223 -2.084) 5.624 2.548 ( 0.000 4.038 -2.524) 4.762 2.586 ( 0.000 1.873 0.085) 1.875 2.696 ( 0.000 3.734 -8.773) 9.534 2.878 ( 0.000 2.491 -0.695) 2.586 2.977 ( 0.000 -1.065 -2.174) 2.421 3.341 ( 0.000 9.568 10.435) 14.158 3.397 ( 0.000 14.134 2.984) 14.445 3.557 ( 0.000 18.344 -6.517) 19.467 3.563 ( 0.000 15.767 -2.295) 15.933 3.874 ( 0.000 19.315 3.993) 19.723 4.047 ( 0.000 10.943 -3.865) 11.606 4.072 ( 0.000 11.917 0.887) 11.950 4.103 ( 0.000 14.496 0.340) 14.500 4.286 ( 0.000 3.516 3.987) 5.316 4.363 ( 0.000 9.081 4.207) 10.008 4.405 ( 0.000 9.264 5.124) 10.587 4.641 ( 0.000 4.011 -3.440) 5.284 4.737 ( 0.000 0.661 -1.132) 1.311 4.778 ( 0.000 7.391 -7.438) 10.486 5.274 ( 0.000 27.730 9.067) 29.175 5.380 ( 0.000 21.250 12.085) 24.446 5.551 ( 0.000 5.979 -3.766) 7.066 5.601 ( 0.000 -11.180 0.114) 11.181 5.774 ( 0.000 10.455 -5.972) 12.041 5.832 ( 0.000 5.058 -2.118) 5.484 6.128 ( 0.000 17.875 -4.034) 18.324 6.168 ( 0.000 26.147 -9.757) 27.908 6.186 ( 0.000 16.384 0.612) 16.395 6.195 ( 0.000 22.186 -0.522) 22.192 6.293 ( 0.000 15.122 2.178) 15.278 6.370 ( 0.000 5.942 0.858) 6.004 6.492 ( 0.000 20.392 -2.830) 20.588 6.511 ( 0.000 21.548 -5.842) 22.325 6.855 ( 0.000 19.821 6.624) 20.898 6.911 ( 0.000 3.091 5.463) 6.276 7.081 ( 0.000 1.612 -0.099) 1.615 7.200 ( 0.000 -1.959 -3.947) 4.406 7.697 ( 0.000 -3.921 5.731) 6.944 7.855 ( 0.000 -13.565 7.239) 15.375 8.003 ( 0.000 -9.292 -6.825) 11.529 8.154 ( 0.000 -15.740 -2.882) 16.002 8.583 ( 0.000 5.222 1.089) 5.334 8.648 ( 0.000 2.308 -1.559) 2.785 8.921 ( 0.000 -0.758 0.601) 0.968 8.990 ( 0.000 0.858 -2.220) 2.380 9.245 ( 0.000 0.134 1.154) 1.161 9.281 ( 0.000 -0.913 -0.946) 1.315 9.394 ( 0.000 -7.801 6.870) 10.394 9.548 ( 0.000 -4.498 -1.113) 4.634 9.551 ( 0.000 -4.215 -1.056) 4.345 9.719 ( 0.000 -7.837 -2.694) 8.287 9.886 ( 0.000 3.244 -0.817) 3.346 9.921 ( 0.000 12.080 -6.218) 13.586 10.191 ( 0.000 9.608 1.342) 9.701 10.370 ( 0.000 11.503 -3.434) 12.005 10.766 ( 0.000 0.416 8.980) 8.989 10.935 ( 0.000 16.610 2.238) 16.760 11.073 ( 0.000 5.079 0.166) 5.081 11.100 ( 0.000 7.337 -4.169) 8.439 11.149 ( 0.000 1.878 12.173) 12.317 11.222 ( 0.000 3.721 1.677) 4.081 11.429 ( 0.000 6.121 -4.144) 7.392 11.631 ( 0.000 10.285 6.068) 11.941 11.647 ( 0.000 6.183 3.212) 6.967 11.667 ( 0.000 1.823 -3.073) 3.574 11.821 ( 0.000 -0.986 -0.372) 1.054 11.988 ( 0.000 -8.355 -11.764) 14.428 12.163 ( 0.000 -10.852 2.050) 11.043 12.267 ( 0.000 -6.745 -1.069) 6.829 12.796 ( 0.000 -12.706 7.412) 14.710 13.029 ( 0.000 -15.117 -3.499) 15.516 13.061 ( 0.000 -14.127 -3.158) 14.476 13.071 ( 0.000 -12.525 -4.028) 13.157 15.184 ( 0.000 -11.190 -0.322) 11.194 15.364 ( 0.000 -5.780 -6.616) 8.785 15.502 ( 0.000 -8.886 8.165) 12.068 15.765 ( 0.000 -13.888 -2.861) 14.180 15.916 ( 0.000 -14.925 -0.308) 14.928 15.937 ( 0.000 -18.077 -0.756) 18.093 16.055 ( 0.000 -11.298 2.153) 11.501 16.075 ( 0.000 -10.607 1.535) 10.717 ======================= Grid point 96 (38/72) ======================= q-point: ( 0.20 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 2.359 13.507 2.429) 13.925 2.231 ( 5.911 13.317 2.627) 14.805 2.444 ( -4.425 4.352 -3.629) 7.189 2.546 ( -0.278 2.694 -1.837) 3.272 2.605 ( 1.941 4.707 0.212) 5.096 2.706 ( 2.194 3.046 -7.321) 8.228 2.915 ( 0.035 1.909 -0.972) 2.142 3.007 ( 1.779 -1.740 1.850) 3.101 3.331 ( 0.336 8.960 6.808) 11.258 3.422 ( 2.951 13.199 2.537) 13.761 3.526 ( -2.717 17.280 -5.614) 18.371 3.586 ( 2.111 15.210 -3.144) 15.674 3.871 ( 0.026 18.286 4.285) 18.781 4.007 ( -3.693 12.448 -1.816) 13.111 4.047 ( -2.247 11.582 1.488) 11.892 4.101 ( -1.797 14.382 -0.937) 14.524 4.204 ( -3.275 6.051 0.089) 6.881 4.282 ( -4.124 8.592 6.104) 11.317 4.392 ( -3.341 10.342 -4.168) 11.640 4.606 ( -7.738 4.695 -5.135) 10.406 4.831 ( 2.807 7.459 1.449) 8.100 4.855 ( 14.798 1.196 1.945) 14.973 5.214 ( -7.763 7.770 12.583) 16.702 5.368 ( 1.612 33.765 6.973) 34.515 5.574 ( -0.192 -1.124 -1.324) 1.747 5.648 ( 5.547 -1.547 -2.496) 6.276 5.765 ( -5.308 6.064 -3.616) 8.833 5.794 ( 1.771 16.117 -5.166) 17.017 6.047 ( -8.316 29.165 -0.550) 30.332 6.099 ( -4.589 13.832 0.956) 14.605 6.171 ( -0.065 23.339 -8.728) 24.918 6.228 ( 1.018 17.205 -5.041) 17.958 6.342 ( 5.280 17.789 2.587) 18.736 6.449 ( 4.776 8.948 1.441) 10.245 6.521 ( 3.366 17.171 -2.940) 17.743 6.550 ( 3.214 19.204 -4.489) 19.982 6.844 ( -1.042 17.319 6.741) 18.614 6.919 ( 1.072 3.206 3.753) 5.050 7.040 ( -3.753 4.411 0.295) 5.799 7.150 ( -4.793 -1.800 -3.705) 6.320 7.732 ( 2.896 -6.307 5.203) 8.674 7.832 ( -1.447 -13.142 5.428) 14.293 8.059 ( 4.427 -9.534 -4.761) 11.539 8.157 ( 0.406 -14.133 -2.842) 14.422 8.637 ( 1.728 2.218 -0.289) 2.826 8.644 ( 2.796 3.045 -0.286) 4.143 8.873 ( -4.207 -1.141 0.638) 4.406 8.961 ( -1.940 2.253 -3.380) 4.502 9.324 ( 6.109 -3.811 1.467) 7.348 9.358 ( 7.441 -1.307 0.693) 7.587 9.456 ( 6.263 -2.329 6.440) 9.280 9.603 ( 6.003 -5.689 0.674) 8.298 9.622 ( 4.372 -4.990 -2.520) 7.097 9.716 ( 0.099 -4.900 0.099) 4.902 9.894 ( 0.891 4.353 -1.058) 4.567 9.966 ( 5.094 11.183 -6.156) 13.744 10.200 ( 1.163 7.887 -0.223) 7.976 10.361 ( -1.127 12.795 -3.505) 13.314 10.619 ( -12.323 -2.320 7.456) 14.588 10.876 ( -12.728 3.303 -3.393) 13.580 10.997 ( -1.453 10.049 3.151) 10.632 11.052 ( -4.221 3.276 4.068) 6.715 11.098 ( -2.512 7.283 1.214) 7.799 11.231 ( -3.570 6.395 3.648) 8.182 11.394 ( 0.082 3.044 -3.811) 4.878 11.546 ( -3.336 5.588 -2.461) 6.958 11.669 ( 3.226 5.234 7.478) 9.681 11.762 ( 4.056 5.001 1.835) 6.695 11.811 ( -3.338 2.216 0.220) 4.013 11.997 ( -2.869 3.993 -5.173) 7.137 12.238 ( 9.050 -14.568 -1.551) 17.220 12.282 ( 3.808 -8.727 -0.872) 9.561 12.761 ( -3.676 -12.383 5.147) 13.904 12.902 ( -9.587 -12.689 -1.775) 16.002 13.072 ( 1.214 -13.515 -3.554) 14.027 13.117 ( 1.300 -15.468 -4.377) 16.127 15.220 ( 3.398 -11.117 -0.319) 11.629 15.354 ( -0.592 -8.134 -3.498) 8.874 15.558 ( 4.727 -8.013 4.042) 10.144 15.736 ( -2.434 -13.323 -2.900) 13.851 15.855 ( -2.447 -16.915 3.004) 17.354 15.995 ( -0.094 -14.396 -2.691) 14.646 16.033 ( -0.494 -10.376 2.595) 10.707 16.081 ( 1.078 -12.230 0.849) 12.307 ======================= Grid point 97 (39/72) ======================= q-point: ( 0.40 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 4.121 10.399 1.449) 11.279 2.330 ( -2.834 7.694 1.802) 8.395 2.407 ( 7.066 6.507 -4.237) 10.498 2.528 ( -2.779 3.683 -4.825) 6.676 2.635 ( 2.692 6.314 1.504) 7.027 2.765 ( -7.728 3.211 7.054) 10.945 2.850 ( 7.094 2.136 -3.305) 8.112 3.007 ( -4.683 -2.192 1.164) 5.300 3.352 ( 2.916 9.936 2.573) 10.670 3.444 ( -5.380 12.841 -3.907) 14.461 3.547 ( 8.276 10.962 -3.057) 14.071 3.636 ( 0.878 13.440 -3.373) 13.884 3.877 ( 0.750 16.390 3.281) 16.732 3.933 ( -3.919 15.812 0.910) 16.315 4.008 ( -0.799 10.677 2.288) 10.949 4.036 ( -3.580 11.366 0.553) 11.929 4.169 ( 1.806 10.651 -3.918) 11.492 4.272 ( -5.684 8.484 -6.896) 12.322 4.323 ( 4.183 10.701 2.123) 11.684 4.452 ( -7.659 7.986 -1.562) 11.175 4.901 ( 5.078 7.062 8.511) 12.169 5.035 ( -8.258 6.245 11.593) 15.543 5.144 ( 12.973 2.541 1.352) 13.288 5.348 ( -6.538 10.666 1.326) 12.580 5.597 ( 4.147 14.760 1.265) 15.383 5.679 ( -3.227 5.890 -3.163) 7.424 5.743 ( 3.162 6.096 -2.123) 7.187 5.830 ( -2.873 21.992 0.488) 22.185 5.900 ( 0.114 26.657 -2.740) 26.797 6.002 ( -5.839 19.308 -2.159) 20.287 6.188 ( 1.507 21.746 -7.281) 22.982 6.219 ( -1.447 20.184 -7.041) 21.426 6.444 ( 4.207 18.666 2.653) 19.317 6.488 ( -0.355 19.220 1.545) 19.285 6.609 ( 2.879 9.272 -1.277) 9.792 6.612 ( 2.989 12.948 -1.427) 13.365 6.844 ( 2.410 12.339 4.184) 13.250 6.936 ( -4.030 6.975 0.214) 8.058 6.970 ( 1.183 4.377 1.260) 4.706 7.044 ( -5.206 -1.211 -2.113) 5.748 7.783 ( 1.994 -9.706 4.718) 10.974 7.810 ( -1.012 -12.022 4.774) 12.975 8.136 ( 2.922 -10.299 -3.993) 11.426 8.164 ( -0.158 -11.828 -3.470) 12.327 8.642 ( 1.216 0.173 0.888) 1.516 8.687 ( -2.131 2.449 -0.953) 3.383 8.852 ( 3.653 -0.460 -0.258) 3.691 8.924 ( -2.552 2.000 -3.277) 4.610 9.432 ( 4.680 -3.487 3.622) 6.869 9.481 ( 1.515 -2.138 3.378) 4.275 9.590 ( 7.799 -3.897 3.502) 9.395 9.671 ( 2.352 -3.318 -3.985) 5.694 9.707 ( 0.223 -3.663 3.506) 5.075 9.732 ( 0.056 -0.637 1.934) 2.036 9.968 ( 7.837 7.856 0.835) 11.128 10.067 ( 1.513 10.151 -0.579) 10.280 10.260 ( 5.768 3.984 -5.572) 8.955 10.333 ( -0.180 14.171 -5.045) 15.044 10.416 ( -6.242 -5.098 0.973) 8.118 10.553 ( -16.665 -3.008 -3.669) 17.328 10.933 ( -4.428 -1.800 4.787) 6.765 10.944 ( -4.888 -0.387 4.770) 6.841 11.107 ( 1.925 11.978 -1.658) 12.245 11.149 ( -2.930 10.305 -1.270) 10.789 11.461 ( 7.088 1.658 0.337) 7.287 11.568 ( 4.599 6.217 -1.963) 7.979 11.654 ( -10.393 2.523 1.485) 10.798 11.675 ( -3.875 4.968 3.676) 7.294 11.841 ( 3.691 8.408 3.438) 9.804 11.911 ( -4.058 8.313 1.124) 9.318 12.431 ( 10.555 -7.652 -0.299) 13.041 12.449 ( 10.117 -10.358 -2.055) 14.625 12.655 ( -6.971 -13.276 1.394) 15.059 12.690 ( -11.472 -12.689 -0.193) 17.107 13.098 ( 1.371 -14.586 -3.759) 15.125 13.120 ( -0.715 -15.405 -4.280) 16.004 15.292 ( 3.460 -10.846 -0.616) 11.401 15.339 ( -1.335 -10.110 -1.509) 10.309 15.648 ( 3.776 -10.745 -0.038) 11.389 15.694 ( -1.731 -13.444 -1.797) 13.674 15.838 ( 1.279 -13.187 4.249) 13.913 15.911 ( -5.461 -10.414 2.512) 12.024 16.070 ( 2.112 -12.636 -0.797) 12.836 16.095 ( -0.193 -12.882 -0.792) 12.908 ======================= Grid point 100 (40/72) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 0.000 8.075 0.717) 8.106 2.383 ( 0.000 7.040 -1.404) 7.179 2.518 ( 0.000 -0.766 -1.500) 1.684 2.618 ( 0.000 2.928 -3.609) 4.647 2.668 ( 0.000 4.776 3.660) 6.017 2.733 ( 0.000 1.244 1.457) 1.916 2.921 ( 0.000 1.710 -1.323) 2.162 2.959 ( 0.000 -1.093 -3.549) 3.713 3.539 ( 0.000 10.804 8.927) 14.015 3.635 ( 0.000 10.647 3.696) 11.271 3.778 ( 0.000 7.735 -2.428) 8.107 3.860 ( 0.000 12.409 -7.301) 14.397 4.196 ( 0.000 12.702 1.410) 12.780 4.238 ( 0.000 10.551 -3.015) 10.973 4.334 ( 0.000 5.030 0.899) 5.110 4.367 ( 0.000 9.000 4.939) 10.266 4.367 ( 0.000 14.905 0.356) 14.909 4.532 ( 0.000 5.069 5.005) 7.124 4.536 ( 0.000 8.257 5.100) 9.705 4.712 ( 0.000 2.995 -7.383) 7.968 4.790 ( 0.000 6.347 -3.206) 7.111 4.875 ( 0.000 3.971 -8.786) 9.641 5.314 ( 0.000 -6.586 11.538) 13.286 5.359 ( 0.000 -8.720 4.800) 9.954 5.485 ( 0.000 -4.817 -3.703) 6.076 5.687 ( 0.000 -10.012 1.920) 10.194 5.906 ( 0.000 3.766 -1.561) 4.077 5.944 ( 0.000 -3.518 -7.097) 7.922 6.326 ( 0.000 25.705 4.873) 26.163 6.443 ( 0.000 3.888 1.045) 4.026 6.468 ( 0.000 8.122 0.680) 8.151 6.634 ( 0.000 21.481 -8.853) 23.234 6.700 ( 0.000 17.844 -1.867) 17.941 6.703 ( 0.000 17.663 -5.219) 18.418 6.929 ( 0.000 21.199 1.060) 21.225 6.935 ( 0.000 15.202 -2.087) 15.344 7.044 ( 0.000 16.755 5.442) 17.616 7.264 ( 0.000 17.185 0.191) 17.187 7.285 ( 0.000 17.264 4.629) 17.874 7.300 ( 0.000 15.371 -1.155) 15.414 7.573 ( 0.000 -9.646 2.654) 10.005 7.658 ( 0.000 -3.427 5.038) 6.093 7.766 ( 0.000 -18.060 -3.804) 18.457 7.856 ( 0.000 -10.344 -2.857) 10.732 8.700 ( 0.000 3.224 1.266) 3.463 8.702 ( 0.000 6.479 1.339) 6.616 8.914 ( 0.000 0.041 1.054) 1.055 8.995 ( 0.000 0.216 -2.997) 3.005 9.175 ( 0.000 -3.680 1.825) 4.108 9.309 ( 0.000 3.110 -5.224) 6.079 9.396 ( 0.000 4.988 4.956) 7.031 9.468 ( 0.000 -3.078 -0.508) 3.120 9.499 ( 0.000 -0.041 -0.794) 0.795 9.632 ( 0.000 -1.487 -3.137) 3.472 9.983 ( 0.000 6.968 1.027) 7.044 10.137 ( 0.000 7.258 -10.302) 12.602 10.354 ( 0.000 7.648 6.215) 9.855 10.605 ( 0.000 11.945 -3.448) 12.433 10.709 ( 0.000 -3.694 10.029) 10.688 11.070 ( 0.000 -2.484 8.882) 9.223 11.121 ( 0.000 -7.227 -8.149) 10.892 11.196 ( 0.000 9.967 -0.107) 9.967 11.260 ( 0.000 6.355 7.522) 9.847 11.284 ( 0.000 1.243 -0.245) 1.267 11.516 ( 0.000 2.934 -2.980) 4.182 11.536 ( 0.000 -12.953 5.638) 14.126 11.671 ( 0.000 -2.356 1.729) 2.922 11.720 ( 0.000 -1.127 -2.385) 2.638 11.822 ( 0.000 3.475 2.779) 4.449 11.918 ( 0.000 3.815 -3.096) 4.914 12.144 ( 0.000 4.577 0.410) 4.596 12.192 ( 0.000 -0.348 -1.877) 1.909 12.615 ( 0.000 -5.049 3.448) 6.114 12.747 ( 0.000 -12.372 -1.762) 12.497 12.855 ( 0.000 -10.708 -6.167) 12.357 12.855 ( 0.000 -8.703 -5.174) 10.125 14.983 ( 0.000 -8.963 1.527) 9.092 15.247 ( 0.000 -6.335 -8.762) 10.812 15.325 ( 0.000 -9.342 7.251) 11.826 15.485 ( 0.000 -14.600 1.804) 14.711 15.608 ( 0.000 -15.415 -3.270) 15.758 15.632 ( 0.000 -13.821 -3.999) 14.388 15.853 ( 0.000 -9.718 3.832) 10.446 15.871 ( 0.000 -10.349 3.000) 10.776 ======================= Grid point 101 (41/72) ======================= q-point: ( 0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 0.839 7.554 0.701) 7.633 2.421 ( 3.515 5.901 -1.902) 7.127 2.495 ( -2.524 1.200 -1.549) 3.195 2.600 ( -0.677 2.932 -2.939) 4.206 2.686 ( 1.794 3.693 3.312) 5.275 2.735 ( 0.731 0.755 1.502) 1.833 2.931 ( -1.162 -0.383 -2.131) 2.457 2.973 ( 1.055 -1.618 -0.780) 2.083 3.509 ( -1.540 9.711 7.157) 12.162 3.648 ( 1.928 10.304 2.830) 10.859 3.785 ( -2.759 8.229 -7.103) 11.216 3.832 ( -0.144 11.861 -4.567) 12.711 4.175 ( -1.909 9.938 5.546) 11.539 4.224 ( -1.601 11.569 2.187) 11.882 4.271 ( -4.706 10.411 -0.648) 11.443 4.318 ( -0.457 7.951 -2.131) 8.245 4.399 ( 0.066 14.952 0.704) 14.969 4.469 ( -0.111 10.655 3.723) 11.287 4.619 ( -3.641 12.060 -5.298) 13.667 4.731 ( -1.068 6.840 -0.307) 6.930 4.806 ( 9.588 -2.788 0.197) 9.987 4.924 ( 3.489 2.899 -2.813) 5.338 5.224 ( -7.524 -4.103 10.666) 13.682 5.328 ( -2.699 -9.831 3.640) 10.825 5.537 ( 4.086 -5.778 -4.412) 8.340 5.672 ( -2.098 -7.659 -1.836) 8.150 5.938 ( 3.229 -0.247 -1.804) 3.707 5.971 ( 1.835 -2.419 -3.241) 4.441 6.327 ( 0.107 23.894 4.084) 24.241 6.410 ( -1.904 8.463 2.549) 9.041 6.522 ( 3.686 5.278 -1.348) 6.578 6.618 ( -0.754 18.901 -8.488) 20.734 6.687 ( -0.499 17.801 -1.370) 17.860 6.724 ( 0.831 20.944 -5.676) 21.715 6.897 ( -0.031 16.988 1.381) 17.044 6.983 ( 0.796 11.858 -0.021) 11.885 7.055 ( 1.452 20.971 2.765) 21.202 7.236 ( -2.355 17.115 0.846) 17.297 7.249 ( -2.551 15.563 1.979) 15.894 7.299 ( -0.732 18.383 1.687) 18.475 7.582 ( 1.022 -8.729 2.928) 9.263 7.648 ( -0.441 -3.403 4.219) 5.438 7.822 ( 4.510 -16.057 -2.948) 16.937 7.892 ( 2.969 -10.050 -3.039) 10.911 8.681 ( -1.224 3.638 1.868) 4.268 8.748 ( 4.427 5.920 0.042) 7.392 8.878 ( -4.395 2.247 0.904) 5.019 9.005 ( 1.207 1.833 -4.279) 4.809 9.228 ( 5.825 -4.561 3.052) 8.003 9.327 ( 2.937 -0.909 -2.740) 4.118 9.454 ( 2.980 1.278 3.330) 4.647 9.509 ( 3.963 -3.232 -0.083) 5.114 9.568 ( 5.931 -0.359 -1.122) 6.047 9.683 ( 5.391 0.994 -1.114) 5.594 10.002 ( 2.120 6.887 0.891) 7.261 10.164 ( 2.964 3.555 -9.622) 10.678 10.310 ( -4.289 5.808 6.244) 9.546 10.571 ( -8.939 1.196 2.439) 9.343 10.617 ( -1.258 11.338 -1.233) 11.474 10.835 ( -18.025 -6.178 -4.875) 19.668 11.069 ( -6.184 -0.362 8.656) 10.644 11.131 ( -7.557 3.969 7.328) 11.250 11.264 ( 2.499 7.413 -3.333) 8.503 11.346 ( -0.314 4.973 0.529) 5.011 11.410 ( -2.219 -0.633 -2.053) 3.088 11.623 ( 4.327 -7.669 5.522) 10.394 11.676 ( -2.835 6.761 -4.389) 8.545 11.754 ( 2.653 -4.947 4.870) 7.431 11.832 ( 5.673 -2.738 2.104) 6.641 12.075 ( 8.039 4.734 -2.567) 9.676 12.131 ( -1.543 3.030 0.493) 3.436 12.170 ( 2.271 -0.712 -0.395) 2.413 12.585 ( -3.337 -4.922 2.449) 6.431 12.677 ( -6.809 -10.546 -1.161) 12.607 12.851 ( 0.055 -10.308 -5.727) 11.792 12.864 ( 0.267 -10.644 -5.904) 12.175 15.018 ( 3.222 -9.316 0.688) 9.882 15.194 ( -2.899 -8.205 -3.899) 9.535 15.372 ( 1.858 -11.422 1.135) 11.628 15.494 ( -3.287 -11.668 -2.087) 12.301 15.535 ( 2.280 -14.613 2.876) 15.067 15.720 ( 3.351 -13.388 -3.869) 14.333 15.842 ( -1.313 -9.697 3.454) 10.377 15.865 ( 0.005 -10.272 2.792) 10.644 ======================= Grid point 102 (42/72) ======================= q-point: ( 0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 1.274 5.949 0.607) 6.114 2.439 ( -2.528 3.774 -0.672) 4.592 2.506 ( 4.752 3.576 -3.647) 6.976 2.581 ( -2.322 1.913 -4.363) 5.300 2.728 ( 2.961 3.455 4.007) 6.063 2.782 ( 1.154 -0.359 3.804) 3.992 2.874 ( -0.571 0.059 0.716) 0.918 2.953 ( -4.025 -2.961 0.192) 5.000 3.525 ( 3.689 8.719 1.989) 9.674 3.640 ( -6.832 8.004 -3.479) 11.083 3.754 ( 5.412 10.000 -4.932) 12.394 3.842 ( -1.683 8.603 -5.055) 10.119 4.157 ( 0.158 7.199 5.880) 9.297 4.184 ( -2.076 9.133 5.335) 10.779 4.216 ( 0.408 14.894 1.789) 15.007 4.277 ( -4.204 14.704 3.402) 15.667 4.424 ( 3.097 14.771 -5.166) 15.952 4.495 ( -1.700 12.705 -4.198) 13.488 4.550 ( 1.629 12.211 -0.737) 12.341 4.649 ( -5.671 11.485 -1.605) 12.909 4.973 ( 4.662 0.991 4.483) 6.543 5.061 ( 9.154 -6.808 1.805) 11.550 5.082 ( -4.638 -0.237 8.457) 9.649 5.243 ( -6.696 -9.729 2.471) 12.067 5.602 ( 2.172 -5.669 -4.579) 7.604 5.631 ( -1.515 -5.233 -4.209) 6.884 5.991 ( 1.561 -3.519 -1.821) 4.259 5.997 ( 0.702 -3.786 -1.796) 4.248 6.337 ( 1.146 20.660 2.849) 20.887 6.371 ( -2.135 15.556 2.824) 15.954 6.587 ( 2.498 5.467 -4.186) 7.325 6.611 ( -0.301 11.392 -7.426) 13.602 6.697 ( 1.258 20.498 -1.009) 20.561 6.721 ( -0.928 23.289 -3.311) 23.541 6.917 ( 1.780 11.405 1.500) 11.640 6.962 ( -2.402 9.798 0.107) 10.088 7.093 ( 2.758 21.070 1.845) 21.329 7.164 ( -4.158 18.206 0.490) 18.681 7.243 ( 1.278 19.247 2.769) 19.487 7.274 ( -1.628 18.959 1.659) 19.100 7.610 ( 1.668 -6.212 3.730) 7.435 7.637 ( -0.946 -4.110 4.135) 5.906 7.904 ( 3.331 -12.947 -3.265) 13.761 7.933 ( 0.543 -10.797 -3.393) 11.331 8.685 ( 2.073 4.351 1.723) 5.118 8.758 ( -4.952 5.217 -0.060) 7.193 8.877 ( 6.232 3.024 -1.040) 7.005 8.985 ( -3.911 4.122 -4.697) 7.372 9.358 ( 6.437 -2.942 4.288) 8.275 9.433 ( 1.587 -2.230 4.076) 4.910 9.485 ( 5.474 -5.330 1.882) 7.869 9.604 ( 1.360 -5.709 3.041) 6.610 9.646 ( 4.296 -0.332 -4.027) 5.898 9.759 ( -1.184 2.823 -2.199) 3.769 10.087 ( 6.315 -0.106 1.086) 6.409 10.170 ( -1.912 -7.126 1.320) 7.496 10.308 ( 2.111 4.162 -2.389) 5.243 10.387 ( -5.776 10.060 -0.718) 11.623 10.539 ( -8.221 -0.088 -5.914) 10.128 10.586 ( -4.212 11.608 -7.015) 14.201 10.933 ( -4.686 3.197 9.891) 11.402 10.967 ( -7.450 3.019 6.862) 10.569 11.278 ( -0.155 5.551 -4.146) 6.930 11.293 ( -2.105 4.408 -4.128) 6.395 11.489 ( 7.865 1.245 2.244) 8.273 11.644 ( -4.384 1.233 -1.681) 4.854 11.691 ( 1.356 0.239 5.004) 5.190 11.716 ( -2.176 -1.313 5.174) 5.765 11.936 ( 5.000 0.856 4.377) 6.700 12.028 ( -4.867 3.645 0.261) 6.087 12.276 ( 10.583 -3.985 -0.427) 11.317 12.321 ( 9.961 -2.001 -0.187) 10.162 12.477 ( -8.295 -4.914 0.250) 9.645 12.507 ( -9.638 -6.812 -0.133) 11.803 12.856 ( 0.403 -11.034 -5.909) 12.523 12.863 ( -0.282 -11.217 -6.011) 12.729 15.089 ( 3.664 -9.773 -1.170) 10.502 15.148 ( -2.375 -9.423 -2.767) 10.104 15.390 ( 0.796 -14.374 -0.337) 14.400 15.422 ( -2.744 -14.400 -1.367) 14.723 15.627 ( 5.164 -8.903 3.583) 10.898 15.715 ( -3.481 -9.770 1.176) 10.438 15.843 ( 1.428 -10.968 0.744) 11.085 15.864 ( -0.479 -11.002 0.795) 11.041 ======================= Grid point 105 (43/72) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 0.000 1.804 -2.093) 2.764 2.481 ( 0.000 1.895 -1.693) 2.541 2.509 ( 0.000 1.329 0.955) 1.637 2.631 ( 0.000 -1.343 -2.783) 3.090 2.750 ( 0.000 3.797 3.579) 5.218 2.792 ( 0.000 4.444 3.451) 5.627 2.929 ( 0.000 -2.020 -2.171) 2.965 2.939 ( 0.000 0.147 -1.192) 1.201 3.742 ( 0.000 9.568 5.684) 11.129 3.813 ( 0.000 7.736 3.416) 8.457 3.898 ( 0.000 4.941 -2.070) 5.357 4.020 ( 0.000 4.023 -3.835) 5.558 4.350 ( 0.000 3.999 -1.481) 4.264 4.414 ( 0.000 4.335 3.240) 5.412 4.434 ( 0.000 8.612 2.383) 8.936 4.518 ( 0.000 6.313 0.635) 6.345 4.562 ( 0.000 1.979 -5.359) 5.712 4.650 ( 0.000 7.312 5.553) 9.182 4.652 ( 0.000 4.598 -3.731) 5.921 4.814 ( 0.000 9.224 -2.082) 9.456 4.916 ( 0.000 -0.227 -5.095) 5.100 4.989 ( 0.000 12.517 -4.958) 13.464 5.152 ( 0.000 -6.795 9.475) 11.659 5.292 ( 0.000 0.981 4.504) 4.610 5.416 ( 0.000 -3.173 -2.742) 4.194 5.480 ( 0.000 -10.213 -1.045) 10.267 5.777 ( 0.000 -10.906 -1.915) 11.073 5.806 ( 0.000 -7.961 -1.579) 8.116 6.473 ( 0.000 -0.812 0.798) 1.138 6.525 ( 0.000 -2.376 0.021) 2.376 6.745 ( 0.000 7.835 2.344) 8.178 6.823 ( 0.000 -0.334 -0.206) 0.392 6.957 ( 0.000 11.365 -1.076) 11.416 6.986 ( 0.000 18.160 -0.901) 18.182 7.125 ( 0.000 2.229 4.841) 5.330 7.299 ( 0.000 11.844 -2.046) 12.019 7.400 ( 0.000 15.660 -4.957) 16.425 7.400 ( 0.000 -13.722 -1.692) 13.826 7.488 ( 0.000 3.391 -1.029) 3.544 7.521 ( 0.000 8.544 -4.018) 9.442 7.612 ( 0.000 11.935 1.162) 11.992 7.615 ( 0.000 14.921 2.392) 15.111 7.710 ( 0.000 7.390 3.035) 7.989 7.775 ( 0.000 3.172 0.564) 3.222 8.773 ( 0.000 3.940 2.422) 4.625 8.810 ( 0.000 4.150 1.062) 4.284 8.920 ( 0.000 0.627 1.468) 1.597 8.991 ( 0.000 -1.189 -0.674) 1.367 9.181 ( 0.000 4.344 0.270) 4.352 9.357 ( 0.000 1.609 -6.904) 7.089 9.453 ( 0.000 2.631 0.318) 2.650 9.515 ( 0.000 6.003 3.483) 6.940 9.564 ( 0.000 4.661 -2.838) 5.457 9.652 ( 0.000 4.019 -1.685) 4.358 10.115 ( 0.000 -7.715 2.284) 8.046 10.147 ( 0.000 9.223 2.260) 9.496 10.473 ( 0.000 3.483 1.601) 3.833 10.757 ( 0.000 9.110 1.636) 9.256 10.764 ( 0.000 -15.654 -8.730) 17.924 10.824 ( 0.000 1.256 -0.673) 1.425 11.004 ( 0.000 -3.941 11.581) 12.233 11.239 ( 0.000 -4.245 -2.653) 5.006 11.333 ( 0.000 3.380 2.499) 4.203 11.357 ( 0.000 3.457 5.275) 6.307 11.461 ( 0.000 1.974 3.919) 4.388 11.544 ( 0.000 0.016 2.967) 2.967 11.604 ( 0.000 -3.715 6.472) 7.463 11.653 ( 0.000 -4.123 -3.247) 5.248 11.939 ( 0.000 7.854 -3.491) 8.595 11.994 ( 0.000 4.750 -3.984) 6.200 12.228 ( 0.000 2.655 -2.779) 3.843 12.265 ( 0.000 6.777 -0.961) 6.845 12.565 ( 0.000 -3.214 -0.370) 3.235 12.567 ( 0.000 -6.103 1.792) 6.360 12.655 ( 0.000 -8.281 -4.765) 9.554 12.703 ( 0.000 -7.128 -5.131) 8.783 14.856 ( 0.000 -3.676 1.358) 3.919 15.120 ( 0.000 -6.621 -6.877) 9.546 15.150 ( 0.000 -8.168 5.737) 9.981 15.215 ( 0.000 -12.699 -1.513) 12.788 15.355 ( 0.000 -10.222 -1.455) 10.325 15.395 ( 0.000 -10.240 -6.206) 11.974 15.681 ( 0.000 -7.720 5.054) 9.227 15.686 ( 0.000 -8.329 4.738) 9.582 ======================= Grid point 106 (44/72) ======================= q-point: ( 0.20 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 1.484 1.111 -2.242) 2.910 2.487 ( 0.543 2.827 -1.145) 3.098 2.509 ( 0.129 1.081 0.311) 1.132 2.624 ( -0.669 -0.790 -3.111) 3.279 2.749 ( 0.385 2.725 3.235) 4.248 2.777 ( -0.839 3.898 3.468) 5.284 2.903 ( -2.246 -2.151 -1.265) 3.357 2.944 ( -0.668 -1.555 -1.284) 2.125 3.703 ( -2.166 9.957 5.742) 11.696 3.826 ( 1.290 8.151 2.714) 8.687 3.902 ( -1.093 4.394 -4.695) 6.523 4.004 ( -1.398 5.475 -3.747) 6.780 4.273 ( -3.886 3.091 5.154) 7.157 4.402 ( -4.077 6.342 2.201) 7.854 4.481 ( 1.847 10.090 1.156) 10.322 4.500 ( 5.169 6.509 -2.204) 8.599 4.605 ( -1.403 6.424 1.964) 6.863 4.675 ( 5.187 1.159 -2.665) 5.946 4.704 ( 2.900 8.386 -1.896) 9.074 4.834 ( 1.132 4.867 -3.482) 6.090 4.902 ( -0.663 5.299 -1.938) 5.681 5.001 ( 0.989 8.699 -3.123) 9.296 5.115 ( -2.441 -3.396 7.064) 8.209 5.238 ( -4.971 -0.255 3.490) 6.079 5.445 ( 1.690 -3.447 -2.472) 4.566 5.487 ( 0.835 -10.648 -1.811) 10.833 5.792 ( 1.307 -11.024 -1.179) 11.164 5.815 ( 0.719 -9.744 -1.103) 9.832 6.473 ( 0.259 -0.078 1.106) 1.138 6.543 ( 1.537 -2.489 -1.109) 3.128 6.669 ( -5.027 6.569 2.301) 8.585 6.791 ( -4.259 -0.169 -2.681) 5.036 6.981 ( 3.333 11.268 1.550) 11.852 7.055 ( 5.006 18.097 -0.638) 18.787 7.117 ( -0.832 3.961 5.612) 6.919 7.294 ( -0.695 13.433 -1.398) 13.523 7.357 ( -1.386 2.114 -1.616) 3.000 7.441 ( -1.457 6.935 -3.734) 8.010 7.502 ( 2.640 3.880 -2.563) 5.347 7.508 ( 0.297 3.787 -3.199) 4.966 7.630 ( 2.918 12.531 1.014) 12.906 7.678 ( 4.154 11.004 1.226) 11.826 7.708 ( -0.088 7.529 3.096) 8.141 7.795 ( 1.573 2.068 0.029) 2.599 8.775 ( 0.323 5.658 3.118) 6.469 8.850 ( 3.980 4.412 1.220) 6.066 8.954 ( 1.035 3.920 0.403) 4.074 9.019 ( 3.239 -0.313 -2.373) 4.027 9.173 ( 2.617 -0.423 1.998) 3.320 9.337 ( -2.705 1.651 -6.230) 6.989 9.481 ( 2.381 2.469 -0.680) 3.497 9.520 ( -0.031 3.738 1.808) 4.152 9.599 ( 2.770 2.821 1.810) 4.348 9.718 ( 6.240 1.878 -1.168) 6.621 10.050 ( -6.075 -9.615 2.281) 11.600 10.146 ( -1.934 5.149 0.559) 5.529 10.396 ( -6.341 -0.389 1.371) 6.499 10.615 ( -6.750 -1.001 -5.959) 9.059 10.767 ( -3.984 6.820 -0.330) 7.905 10.826 ( 1.182 8.037 -1.879) 8.338 11.008 ( -0.640 -5.075 10.516) 11.694 11.163 ( -7.644 -1.213 1.654) 7.915 11.353 ( 1.518 1.102 -1.281) 2.272 11.381 ( -0.072 -1.848 0.757) 1.998 11.425 ( -2.463 3.691 0.462) 4.462 11.526 ( 3.985 -0.418 4.929) 6.352 11.666 ( 1.828 -3.491 3.810) 5.481 11.706 ( 1.062 -5.984 6.362) 8.798 11.844 ( 1.098 8.348 -6.902) 10.887 12.158 ( 5.412 2.927 -4.300) 7.507 12.200 ( 0.688 3.967 0.530) 4.061 12.250 ( -0.834 6.645 -0.146) 6.699 12.510 ( -5.187 -6.687 1.256) 8.556 12.546 ( -2.323 -1.248 0.372) 2.663 12.655 ( -0.079 -8.571 -5.414) 10.138 12.693 ( -0.971 -7.828 -5.418) 9.569 14.878 ( 2.108 -4.632 0.135) 5.091 15.047 ( -3.910 -6.589 -3.570) 8.453 15.142 ( -1.037 -11.312 0.291) 11.363 15.231 ( -3.730 -13.098 -2.913) 13.926 15.357 ( 6.229 -5.892 0.778) 8.609 15.488 ( 5.049 -10.285 -3.454) 11.967 15.667 ( -1.341 -7.873 4.809) 9.322 15.684 ( -0.298 -8.132 4.191) 9.153 ======================= Grid point 107 (45/72) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.039 2.463 -0.527) 2.519 2.491 ( -0.380 2.448 -0.395) 2.509 2.544 ( 3.053 0.529 -2.700) 4.110 2.599 ( -2.190 -0.189 -3.359) 4.014 2.776 ( 1.333 0.894 2.749) 3.183 2.781 ( 1.524 1.486 2.237) 3.088 2.856 ( -1.238 -1.571 0.761) 2.140 2.899 ( -3.666 -2.558 -0.415) 4.489 3.701 ( 2.263 9.384 3.364) 10.222 3.783 ( -5.391 7.069 -0.668) 8.915 3.922 ( 3.679 7.003 -3.435) 8.624 3.980 ( -1.777 5.228 -3.137) 6.351 4.245 ( 1.008 3.198 7.998) 8.672 4.306 ( -4.791 4.737 6.417) 9.304 4.515 ( 2.217 14.019 -0.828) 14.217 4.569 ( -2.244 14.455 1.225) 14.679 4.649 ( 7.408 2.458 -4.583) 9.051 4.712 ( 2.665 9.560 -0.536) 9.939 4.752 ( -1.620 6.194 -7.701) 10.015 4.794 ( -4.714 1.134 -2.285) 5.360 4.960 ( 6.103 6.110 3.550) 9.337 5.031 ( 1.808 3.415 -0.236) 3.871 5.072 ( -2.202 1.124 4.471) 5.109 5.128 ( -5.732 -1.543 2.452) 6.422 5.474 ( 1.542 -6.975 -2.843) 7.688 5.496 ( -0.370 -8.298 -2.960) 8.818 5.816 ( 0.983 -11.823 -0.685) 11.883 5.825 ( 0.105 -11.453 -0.724) 11.477 6.493 ( 1.996 1.246 1.092) 2.594 6.545 ( -2.599 1.723 -0.431) 3.148 6.624 ( 1.945 0.501 -0.132) 2.013 6.697 ( -4.775 -0.267 -3.002) 5.646 7.045 ( 2.896 9.107 4.042) 10.376 7.091 ( -1.899 7.086 5.800) 9.352 7.160 ( 5.503 18.852 -0.799) 19.655 7.253 ( -3.740 16.897 -0.825) 17.326 7.354 ( 0.964 3.954 -2.373) 4.711 7.389 ( -2.676 4.996 -2.872) 6.354 7.524 ( 1.711 5.960 -1.021) 6.284 7.546 ( 0.106 5.164 -2.453) 5.718 7.685 ( 2.176 11.515 0.603) 11.735 7.707 ( -0.255 9.441 1.903) 9.634 7.763 ( 4.042 4.734 -0.103) 6.225 7.810 ( -0.586 1.623 -0.680) 1.854 8.804 ( 3.061 7.516 2.639) 8.534 8.887 ( -4.646 7.454 1.956) 8.999 8.963 ( 6.203 5.704 -2.607) 8.820 9.071 ( -2.354 4.096 -4.720) 6.678 9.322 ( 9.360 -1.595 3.150) 10.004 9.341 ( 7.598 -6.067 1.904) 9.907 9.466 ( -4.337 2.380 2.577) 5.579 9.518 ( -5.536 -2.356 5.356) 8.055 9.631 ( 5.345 -1.435 -2.984) 6.287 9.799 ( -3.446 0.080 -3.491) 4.906 9.954 ( -1.931 -8.546 -0.567) 8.780 9.997 ( -7.538 -10.893 -1.344) 13.315 10.389 ( 6.241 6.659 2.933) 9.586 10.538 ( -5.701 1.953 -2.012) 6.354 10.703 ( 1.604 17.097 -2.996) 17.432 10.808 ( -4.593 11.256 -5.312) 13.267 10.984 ( -0.843 -1.099 8.680) 8.790 11.019 ( -5.000 0.284 5.377) 7.348 11.327 ( -1.265 -0.061 -5.412) 5.558 11.339 ( -1.970 0.762 -5.895) 6.262 11.501 ( 6.573 0.441 4.609) 8.040 11.622 ( 0.753 -2.465 3.337) 4.217 11.640 ( -1.876 -2.884 5.046) 6.107 11.686 ( -0.726 -1.979 6.644) 6.970 11.954 ( 7.073 3.351 -1.280) 7.931 12.084 ( -6.151 2.917 -2.274) 7.177 12.272 ( 3.766 1.905 0.763) 4.288 12.348 ( 7.727 3.033 0.874) 8.347 12.385 ( -6.900 -3.995 1.033) 8.040 12.475 ( -5.133 0.891 0.365) 5.222 12.657 ( 0.443 -9.102 -6.231) 11.039 12.672 ( -1.030 -8.802 -5.982) 10.692 14.930 ( 3.035 -6.174 -2.029) 7.172 14.987 ( -2.753 -6.720 -3.480) 8.052 15.128 ( 0.165 -12.107 -1.174) 12.164 15.158 ( -2.929 -12.230 -2.560) 12.834 15.484 ( 5.608 -5.731 2.709) 8.463 15.547 ( -0.056 -7.138 0.932) 7.199 15.646 ( 0.143 -9.007 2.687) 9.400 15.669 ( -1.309 -8.911 2.332) 9.304 ======================= Grid point 110 (46/72) ======================= q-point: ( 0.00 0.47 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 0.000 0.304 -1.637) 1.665 2.481 ( 0.000 -0.291 -1.457) 1.486 2.556 ( 0.000 2.215 0.400) 2.251 2.595 ( 0.000 -1.975 -0.674) 2.087 2.818 ( 0.000 3.256 2.008) 3.825 2.865 ( 0.000 1.038 1.150) 1.549 2.889 ( 0.000 -0.346 -0.040) 0.349 2.926 ( 0.000 -1.567 -0.355) 1.606 3.891 ( 0.000 5.359 1.620) 5.599 3.925 ( 0.000 2.716 0.052) 2.716 3.971 ( 0.000 3.182 1.649) 3.583 4.032 ( 0.000 -2.069 1.079) 2.334 4.417 ( 0.000 3.778 -3.255) 4.987 4.481 ( 0.000 3.144 -0.535) 3.189 4.502 ( 0.000 -4.376 -5.196) 6.793 4.528 ( 0.000 -0.354 1.828) 1.862 4.645 ( 0.000 5.487 2.007) 5.842 4.697 ( 0.000 -0.603 -2.631) 2.699 4.778 ( 0.000 5.911 4.677) 7.538 4.874 ( 0.000 -1.939 0.822) 2.105 5.054 ( 0.000 6.395 2.582) 6.896 5.099 ( 0.000 8.555 1.240) 8.644 5.165 ( 0.000 -0.356 -2.276) 2.304 5.287 ( 0.000 -4.514 -5.220) 6.901 5.346 ( 0.000 1.515 -3.189) 3.531 5.354 ( 0.000 -5.930 -3.990) 7.147 5.629 ( 0.000 -1.876 4.802) 5.156 5.672 ( 0.000 -5.096 2.234) 5.564 6.424 ( 0.000 -3.008 -0.703) 3.089 6.431 ( 0.000 -4.429 -0.965) 4.533 6.778 ( 0.000 -0.596 0.293) 0.664 6.787 ( 0.000 -1.820 -0.178) 1.829 7.060 ( 0.000 -0.124 4.544) 4.546 7.095 ( 0.000 -4.329 1.319) 4.525 7.189 ( 0.000 7.748 -1.090) 7.824 7.316 ( 0.000 -3.007 -4.163) 5.135 7.430 ( 0.000 8.946 2.284) 9.233 7.541 ( 0.000 -0.435 0.107) 0.448 7.638 ( 0.000 6.930 -5.590) 8.904 7.659 ( 0.000 4.629 -4.128) 6.202 7.793 ( 0.000 5.892 1.671) 6.124 7.818 ( 0.000 4.151 0.667) 4.204 7.840 ( 0.000 5.316 2.272) 5.781 7.869 ( 0.000 2.826 0.835) 2.947 8.837 ( 0.000 2.304 0.300) 2.323 8.855 ( 0.000 0.533 -0.826) 0.983 8.937 ( 0.000 1.053 2.483) 2.697 8.961 ( 0.000 -1.490 2.311) 2.750 9.294 ( 0.000 5.815 -1.470) 5.998 9.366 ( 0.000 -1.299 -4.131) 4.330 9.543 ( 0.000 5.187 -1.144) 5.312 9.600 ( 0.000 -0.575 -3.028) 3.082 9.629 ( 0.000 6.177 2.664) 6.727 9.737 ( 0.000 -1.061 -3.170) 3.343 10.016 ( 0.000 3.819 7.126) 8.085 10.225 ( 0.000 -8.769 -1.478) 8.893 10.454 ( 0.000 -2.482 3.533) 4.318 10.497 ( 0.000 -1.133 2.518) 2.761 10.905 ( 0.000 1.217 2.201) 2.515 10.913 ( 0.000 0.456 2.600) 2.639 10.985 ( 0.000 7.235 3.389) 7.989 11.130 ( 0.000 -6.458 -2.983) 7.113 11.369 ( 0.000 1.327 0.621) 1.466 11.390 ( 0.000 -0.119 1.522) 1.527 11.515 ( 0.000 2.756 1.049) 2.949 11.535 ( 0.000 -0.336 4.264) 4.278 11.552 ( 0.000 -1.467 7.675) 7.814 11.579 ( 0.000 -3.328 1.009) 3.478 12.106 ( 0.000 6.083 -7.705) 9.816 12.112 ( 0.000 8.698 -12.150) 14.942 12.242 ( 0.000 -1.091 -1.008) 1.485 12.337 ( 0.000 -4.969 -7.001) 8.585 12.453 ( 0.000 0.300 1.689) 1.716 12.508 ( 0.000 -1.149 3.133) 3.337 12.586 ( 0.000 -4.081 -1.178) 4.248 12.586 ( 0.000 -1.989 1.653) 2.586 14.853 ( 0.000 3.444 -0.532) 3.485 14.977 ( 0.000 -8.490 -0.015) 8.490 15.032 ( 0.000 -3.370 2.378) 4.125 15.037 ( 0.000 -4.162 -5.167) 6.634 15.229 ( 0.000 -2.618 -2.698) 3.760 15.249 ( 0.000 -4.523 -5.713) 7.286 15.570 ( 0.000 -3.183 5.764) 6.584 15.571 ( 0.000 -3.207 5.761) 6.594 ======================= Grid point 111 (47/72) ======================= q-point: ( 0.20 0.47 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 1.195 0.345 -1.495) 1.944 2.497 ( 1.604 -0.263 -1.588) 2.272 2.552 ( -0.391 2.254 0.184) 2.295 2.593 ( -0.311 -1.989 -1.007) 2.251 2.801 ( -1.257 2.677 1.796) 3.460 2.845 ( -1.765 0.607 1.082) 2.157 2.863 ( -2.232 0.111 -0.002) 2.235 2.908 ( -1.998 -2.226 -0.581) 3.047 3.874 ( -0.959 6.975 3.270) 7.763 3.947 ( 0.329 -0.309 -0.994) 1.092 3.964 ( 0.348 5.876 2.203) 6.285 4.041 ( -0.180 -1.484 0.504) 1.578 4.343 ( -3.423 4.434 2.270) 6.044 4.442 ( 0.846 -5.088 2.447) 5.709 4.508 ( -4.475 3.502 -0.585) 5.712 4.592 ( 2.107 -2.632 -4.449) 5.582 4.666 ( 3.620 3.768 -0.417) 5.242 4.734 ( 6.265 -1.137 -3.395) 7.216 4.832 ( 4.094 8.750 -0.000) 9.660 4.906 ( 1.264 2.834 -1.009) 3.264 5.044 ( -0.496 4.652 2.950) 5.531 5.117 ( 1.418 7.296 0.589) 7.456 5.170 ( 0.095 -0.087 -1.522) 1.527 5.233 ( -4.901 -2.062 -5.514) 7.660 5.340 ( 0.755 -0.299 -1.540) 1.741 5.383 ( 1.407 -3.874 -1.670) 4.447 5.607 ( -2.008 -4.875 4.334) 6.825 5.646 ( -2.395 -6.985 1.996) 7.650 6.444 ( 2.091 -1.806 -0.482) 2.805 6.459 ( 2.793 -3.909 -1.187) 4.949 6.718 ( -5.110 0.802 0.635) 5.211 6.747 ( -3.902 -2.539 -0.489) 4.681 7.087 ( 2.741 1.812 4.659) 5.701 7.164 ( 5.297 -6.047 0.406) 8.049 7.192 ( 0.173 6.923 0.180) 6.928 7.321 ( 0.244 -4.529 -3.250) 5.580 7.436 ( 0.947 9.707 1.570) 9.879 7.541 ( 0.312 -0.083 0.124) 0.346 7.634 ( -1.736 6.601 -5.558) 8.802 7.645 ( -0.915 5.334 -4.459) 7.012 7.819 ( 2.793 5.290 1.078) 6.078 7.832 ( 1.350 3.698 1.485) 4.208 7.865 ( 2.335 5.634 1.172) 6.211 7.885 ( 1.386 3.255 0.894) 3.649 8.881 ( 3.593 4.822 2.093) 6.368 8.917 ( 5.929 2.194 0.194) 6.325 8.971 ( 4.405 -1.162 0.713) 4.611 8.989 ( 3.364 -2.572 1.121) 4.380 9.245 ( -3.845 6.567 -0.878) 7.660 9.346 ( -2.831 -2.335 -4.847) 6.080 9.561 ( 1.291 4.698 -0.366) 4.885 9.604 ( 0.653 3.355 -0.770) 3.504 9.645 ( -0.427 2.230 2.448) 3.339 9.737 ( 0.841 -2.081 -2.126) 3.091 9.907 ( -8.964 -0.185 4.971) 10.252 10.065 ( -14.521 -11.485 -1.640) 18.587 10.465 ( 3.808 8.303 4.587) 10.222 10.589 ( 5.141 -2.609 -0.537) 5.790 10.870 ( -3.393 -0.333 7.251) 8.013 10.919 ( -0.470 -1.347 3.186) 3.491 10.996 ( 1.240 8.091 -0.802) 8.225 11.116 ( -0.998 -2.831 -5.747) 6.484 11.326 ( -3.665 -1.630 -1.074) 4.152 11.340 ( -3.586 -2.173 -0.800) 4.268 11.505 ( 1.067 3.775 4.718) 6.136 11.552 ( 0.995 0.699 3.615) 3.814 11.603 ( 2.808 -2.279 3.166) 4.807 11.623 ( 2.858 -2.191 6.589) 7.509 12.030 ( -1.165 9.865 -8.133) 12.839 12.172 ( -0.734 -3.001 -9.856) 10.329 12.277 ( 4.740 4.153 -0.261) 6.308 12.365 ( 1.233 0.621 -4.995) 5.182 12.396 ( -5.092 -1.248 2.188) 5.681 12.478 ( -1.903 -4.009 1.478) 4.677 12.571 ( -1.507 -3.162 -1.234) 3.713 12.573 ( -1.281 -2.013 1.161) 2.654 14.852 ( 0.093 1.998 -1.709) 2.631 14.941 ( -2.571 -5.963 -2.384) 6.918 14.980 ( -2.394 -2.744 -1.549) 3.957 15.029 ( -2.816 -7.047 -2.480) 7.984 15.290 ( 6.335 -0.773 -0.989) 6.458 15.334 ( 6.089 -5.289 -2.315) 8.391 15.558 ( -1.170 -2.816 5.441) 6.237 15.566 ( -0.731 -3.574 5.106) 6.275 ======================= Grid point 112 (48/72) ======================= q-point: ( 0.40 0.47 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 1.366 1.247 -1.187) 2.197 2.537 ( 1.455 0.146 -1.811) 2.327 2.540 ( -0.027 1.144 -0.590) 1.287 2.577 ( -1.456 -1.721 -1.754) 2.857 2.793 ( 0.696 1.267 1.096) 1.814 2.816 ( -1.247 1.577 0.867) 2.189 2.823 ( -0.769 -1.471 0.440) 1.717 2.854 ( -3.024 -2.095 -0.254) 3.687 3.875 ( 1.198 7.970 4.292) 9.131 3.912 ( -2.288 5.759 1.855) 6.469 3.988 ( 0.839 -0.859 1.962) 2.300 4.014 ( -1.942 -2.038 1.917) 3.406 4.335 ( 2.489 7.169 3.537) 8.373 4.410 ( -4.676 7.190 1.691) 8.742 4.511 ( 4.686 -9.939 -0.076) 10.988 4.582 ( -2.241 -9.372 -4.418) 10.600 4.770 ( 5.572 9.015 -2.057) 10.796 4.846 ( 1.562 8.758 -4.128) 9.807 4.881 ( 0.389 3.418 -3.547) 4.941 4.914 ( 1.211 5.367 -3.114) 6.322 5.059 ( 2.424 1.657 0.804) 3.044 5.126 ( -2.440 1.935 -1.180) 3.331 5.143 ( -1.739 4.755 -2.636) 5.708 5.153 ( -1.669 -0.309 -1.216) 2.088 5.370 ( 2.000 1.094 2.122) 3.114 5.397 ( -0.326 1.216 1.360) 1.853 5.575 ( -0.591 -11.865 2.542) 12.149 5.595 ( -2.364 -11.499 1.520) 11.837 6.505 ( 4.052 0.770 -0.150) 4.127 6.533 ( 4.192 -1.735 -1.546) 4.793 6.614 ( -4.672 0.078 0.903) 4.759 6.652 ( -5.424 -3.173 -0.793) 6.334 7.145 ( 2.776 3.972 4.253) 6.448 7.184 ( -1.192 5.623 2.628) 6.321 7.257 ( 3.813 -6.942 -0.615) 7.944 7.310 ( -1.658 -6.350 -1.393) 6.710 7.481 ( 3.685 9.886 -0.925) 10.591 7.561 ( -1.863 6.022 -2.054) 6.630 7.570 ( -0.278 2.951 -2.145) 3.659 7.617 ( -2.394 2.390 -3.806) 5.092 7.872 ( 2.159 5.460 0.762) 5.921 7.876 ( 2.153 5.532 -0.001) 5.936 7.903 ( 0.996 4.372 0.441) 4.506 7.906 ( 0.400 3.774 0.799) 3.879 8.954 ( 4.283 7.401 2.007) 8.784 9.017 ( 1.493 5.453 0.818) 5.712 9.059 ( 2.252 0.487 -1.883) 2.976 9.098 ( 4.012 -1.238 -1.401) 4.426 9.248 ( 7.373 -0.403 1.773) 7.593 9.305 ( 4.108 -1.864 -0.824) 4.586 9.490 ( -12.677 0.413 6.320) 14.171 9.519 ( -9.452 0.698 2.522) 9.807 9.649 ( 3.845 4.706 -1.626) 6.290 9.759 ( -4.648 -2.159 -3.080) 5.980 9.795 ( -3.307 -9.004 -1.254) 9.673 9.811 ( -2.210 -5.909 -1.215) 6.425 10.565 ( 5.754 10.989 3.856) 12.990 10.646 ( -0.853 7.732 0.494) 7.795 10.819 ( 0.065 -8.462 6.665) 10.772 10.871 ( -3.739 -8.204 4.287) 9.983 11.033 ( 2.625 12.840 -4.063) 13.721 11.089 ( -2.475 9.269 -5.853) 11.238 11.269 ( -1.115 -6.619 -4.433) 8.045 11.284 ( -2.093 -6.279 -4.426) 7.963 11.548 ( 2.892 3.575 5.413) 7.103 11.596 ( 3.186 -0.999 4.963) 5.981 11.606 ( -2.077 0.386 5.593) 5.979 11.647 ( -0.896 -2.315 5.680) 6.198 12.074 ( 4.913 8.031 -4.126) 10.279 12.153 ( -1.503 3.091 -4.925) 6.005 12.273 ( -3.257 -3.003 -0.994) 4.540 12.297 ( -4.575 -4.759 -0.313) 6.609 12.420 ( 4.823 4.002 -0.239) 6.272 12.479 ( 0.276 -1.109 0.201) 1.160 12.529 ( -1.759 -3.242 -2.113) 4.251 12.544 ( -1.771 -3.647 -1.110) 4.203 14.868 ( 1.645 0.048 -3.082) 3.494 14.906 ( -1.722 -1.452 -3.731) 4.358 14.942 ( -0.555 -6.274 -2.455) 6.760 14.970 ( -2.719 -6.696 -3.274) 7.934 15.417 ( 5.834 -0.907 2.088) 6.262 15.446 ( 4.625 -3.465 1.052) 5.874 15.519 ( -2.734 -3.206 4.080) 5.865 15.535 ( -2.609 -4.416 3.453) 6.183 ======================= Grid point 150 (49/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 0.000 0.000 -23.651) 23.651 1.226 ( 0.000 0.000 23.651) 23.651 1.322 ( 0.000 0.000 -29.329) 29.329 1.322 ( 0.000 0.000 29.329) 29.329 2.072 ( 0.000 0.000 -2.499) 2.499 2.072 ( 0.000 0.000 2.499) 2.499 2.247 ( 0.000 0.000 -35.237) 35.237 2.247 ( 0.000 0.000 35.237) 35.237 2.515 ( 0.000 0.000 -3.831) 3.831 2.515 ( 0.000 0.000 3.831) 3.831 2.617 ( 0.000 0.000 -6.306) 6.306 2.617 ( 0.000 0.000 6.306) 6.306 2.870 ( 0.000 0.000 -9.780) 9.780 2.870 ( 0.000 0.000 9.780) 9.780 2.934 ( 0.000 0.000 -4.748) 4.748 2.934 ( 0.000 0.000 4.748) 4.748 3.322 ( 0.000 0.000 -5.044) 5.044 3.322 ( 0.000 0.000 5.044) 5.044 3.413 ( 0.000 0.000 -6.222) 6.222 3.413 ( 0.000 0.000 6.222) 6.222 3.835 ( 0.000 0.000 -3.902) 3.902 3.835 ( 0.000 0.000 3.902) 3.902 4.052 ( 0.000 0.000 -12.879) 12.879 4.052 ( 0.000 0.000 12.879) 12.879 4.407 ( 0.000 0.000 -6.148) 6.148 4.407 ( 0.000 0.000 6.148) 6.148 4.981 ( 0.000 0.000 -2.324) 2.324 4.981 ( 0.000 0.000 2.324) 2.324 5.523 ( 0.000 0.000 -2.947) 2.947 5.523 ( 0.000 0.000 2.947) 2.947 6.137 ( 0.000 0.000 -3.194) 3.194 6.137 ( 0.000 0.000 3.194) 3.194 6.220 ( 0.000 0.000 -4.248) 4.248 6.220 ( 0.000 0.000 4.248) 4.248 6.544 ( 0.000 0.000 -3.144) 3.144 6.544 ( 0.000 0.000 3.144) 3.144 6.746 ( 0.000 0.000 -16.998) 16.998 6.746 ( 0.000 0.000 16.998) 16.998 7.672 ( 0.000 0.000 -7.113) 7.113 7.672 ( 0.000 0.000 7.113) 7.113 7.984 ( 0.000 0.000 -8.114) 8.114 7.984 ( 0.000 0.000 8.114) 8.114 8.346 ( 0.000 0.000 -22.783) 22.783 8.346 ( 0.000 0.000 22.783) 22.783 8.346 ( 0.000 0.000 -8.202) 8.202 8.346 ( 0.000 0.000 8.202) 8.202 8.712 ( 0.000 0.000 -1.135) 1.135 8.712 ( 0.000 0.000 1.135) 1.135 8.760 ( 0.000 0.000 -2.789) 2.789 8.760 ( 0.000 0.000 2.789) 2.789 9.386 ( 0.000 0.000 -2.351) 2.351 9.386 ( 0.000 0.000 2.351) 2.351 9.601 ( 0.000 0.000 -1.327) 1.327 9.601 ( 0.000 0.000 1.327) 1.327 9.840 ( 0.000 0.000 -10.098) 10.098 9.840 ( 0.000 0.000 10.098) 10.098 9.898 ( 0.000 0.000 -1.412) 1.412 9.898 ( 0.000 0.000 1.412) 1.412 10.430 ( 0.000 0.000 -12.950) 12.950 10.430 ( 0.000 0.000 12.950) 12.950 10.763 ( 0.000 0.000 -1.083) 1.083 10.763 ( 0.000 0.000 1.083) 1.083 11.090 ( 0.000 0.000 -9.987) 9.987 11.090 ( 0.000 0.000 9.987) 9.987 11.195 ( 0.000 0.000 -2.257) 2.257 11.195 ( 0.000 0.000 2.257) 2.257 11.220 ( 0.000 0.000 -0.990) 0.990 11.220 ( 0.000 0.000 0.990) 0.990 11.959 ( 0.000 0.000 -5.666) 5.666 11.959 ( 0.000 0.000 5.666) 5.666 12.459 ( 0.000 0.000 -0.596) 0.596 12.459 ( 0.000 0.000 0.596) 0.596 13.794 ( 0.000 0.000 -6.433) 6.433 13.794 ( 0.000 0.000 6.433) 6.433 14.080 ( 0.000 0.000 -3.276) 3.276 14.080 ( 0.000 0.000 3.276) 3.276 15.688 ( 0.000 0.000 -2.029) 2.029 15.688 ( 0.000 0.000 2.029) 2.029 16.157 ( 0.000 0.000 -4.335) 4.335 16.157 ( 0.000 0.000 4.335) 4.335 16.732 ( 0.000 0.000 -5.588) 5.588 16.732 ( 0.000 0.000 5.588) 5.588 16.996 ( 0.000 0.000 -6.394) 6.394 16.996 ( 0.000 0.000 6.394) 6.394 ======================= Grid point 152 (50/72) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 10.710 0.000 -20.234) 22.893 1.337 ( 10.710 0.000 20.234) 22.893 1.440 ( 11.241 0.000 -25.179) 27.574 1.440 ( 11.241 0.000 25.179) 27.574 2.026 ( -5.124 0.000 -1.703) 5.400 2.026 ( -5.124 0.000 1.703) 5.400 2.356 ( -5.387 0.000 -4.164) 6.809 2.356 ( -5.387 0.000 4.164) 6.809 2.493 ( -2.030 0.000 -2.975) 3.601 2.493 ( -2.030 0.000 2.975) 3.601 2.521 ( 10.109 0.000 -38.987) 40.277 2.521 ( 10.109 0.000 38.987) 40.277 2.816 ( -4.087 0.000 -7.229) 8.304 2.816 ( -4.087 0.000 7.229) 8.304 3.128 ( 15.418 0.000 -6.989) 16.928 3.128 ( 15.418 0.000 6.989) 16.928 3.383 ( 4.997 0.000 -3.728) 6.234 3.383 ( 4.997 0.000 3.728) 6.234 3.476 ( 5.313 0.000 -7.218) 8.963 3.476 ( 5.313 0.000 7.218) 8.963 3.822 ( -1.256 0.000 -3.446) 3.668 3.822 ( -1.256 0.000 3.446) 3.668 3.987 ( -4.966 0.000 -7.145) 8.701 3.987 ( -4.966 0.000 7.145) 8.701 4.373 ( -5.175 0.000 -10.377) 11.596 4.373 ( -5.175 0.000 10.377) 11.596 4.710 ( -22.947 0.000 -6.601) 23.877 4.710 ( -22.947 0.000 6.601) 23.877 5.616 ( 5.562 0.000 -2.163) 5.968 5.616 ( 5.562 0.000 2.163) 5.968 6.002 ( -5.233 0.000 -3.030) 6.047 6.002 ( -5.233 0.000 3.030) 6.047 6.246 ( -6.759 0.000 -2.214) 7.113 6.246 ( -6.759 0.000 2.214) 7.113 6.555 ( 4.080 0.000 -4.238) 5.883 6.555 ( 4.080 0.000 4.238) 5.883 6.813 ( 6.659 0.000 -19.587) 20.688 6.813 ( 6.659 0.000 19.587) 20.688 7.546 ( -10.140 0.000 -9.044) 13.587 7.546 ( -10.140 0.000 9.044) 13.587 8.003 ( 1.910 0.000 -7.974) 8.200 8.003 ( 1.910 0.000 7.974) 8.200 8.274 ( -6.016 0.000 -7.451) 9.576 8.274 ( -6.016 0.000 7.451) 9.576 8.449 ( 8.906 0.000 -10.967) 14.128 8.449 ( 8.906 0.000 10.967) 14.128 8.754 ( 1.555 0.000 -2.909) 3.299 8.754 ( 1.555 0.000 2.909) 3.299 8.847 ( 7.266 0.000 -1.790) 7.483 8.847 ( 7.266 0.000 1.790) 7.483 9.461 ( 6.796 0.000 -2.256) 7.161 9.461 ( 6.796 0.000 2.256) 7.161 9.555 ( -4.270 0.000 -1.384) 4.489 9.555 ( -4.270 0.000 1.384) 4.489 9.818 ( -2.015 0.000 -8.959) 9.183 9.818 ( -2.015 0.000 8.959) 9.183 9.913 ( 1.245 0.000 -1.101) 1.662 9.913 ( 1.245 0.000 1.101) 1.662 10.520 ( 9.685 0.000 -12.126) 15.519 10.520 ( 9.685 0.000 12.126) 15.519 10.760 ( -0.269 0.000 -0.867) 0.908 10.760 ( -0.269 0.000 0.867) 0.908 11.178 ( 6.282 0.000 -7.970) 10.148 11.178 ( 6.282 0.000 7.970) 10.148 11.196 ( 0.152 0.000 -1.929) 1.935 11.196 ( 0.152 0.000 1.929) 1.935 11.220 ( 0.034 0.000 -0.970) 0.971 11.220 ( 0.034 0.000 0.970) 0.971 11.833 ( -12.042 0.000 -3.338) 12.496 11.833 ( -12.042 0.000 3.338) 12.496 12.425 ( -2.075 0.000 -0.750) 2.206 12.425 ( -2.075 0.000 0.750) 2.206 13.770 ( -2.731 0.000 -6.125) 6.706 13.770 ( -2.731 0.000 6.125) 6.706 14.086 ( 0.743 0.000 -2.636) 2.738 14.086 ( 0.743 0.000 2.636) 2.738 15.741 ( 4.904 0.000 -2.574) 5.539 15.741 ( 4.904 0.000 2.574) 5.539 16.133 ( -1.856 0.000 -5.410) 5.720 16.133 ( -1.856 0.000 5.410) 5.720 16.713 ( -2.065 0.000 -6.070) 6.412 16.713 ( -2.065 0.000 6.070) 6.412 16.949 ( -3.759 0.000 -4.336) 5.738 16.949 ( -3.759 0.000 4.336) 5.738 ======================= Grid point 154 (51/72) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 14.734 0.000 -13.219) 19.794 1.595 ( 14.734 0.000 13.219) 19.794 1.715 ( 16.350 0.000 -18.052) 24.355 1.715 ( 16.350 0.000 18.052) 24.355 1.862 ( -11.781 0.000 -5.982) 13.213 1.862 ( -11.781 0.000 5.982) 13.213 2.058 ( -17.909 0.000 -10.752) 20.889 2.058 ( -17.909 0.000 10.752) 20.889 2.456 ( -1.296 0.000 -1.011) 1.644 2.456 ( -1.296 0.000 1.011) 1.644 2.757 ( -1.574 0.000 -2.398) 2.869 2.757 ( -1.574 0.000 2.398) 2.869 2.972 ( 25.289 0.000 -25.687) 36.046 2.972 ( 25.289 0.000 25.687) 36.046 3.385 ( 4.156 0.000 -6.247) 7.503 3.385 ( 4.156 0.000 6.247) 7.503 3.467 ( 2.754 0.000 -1.534) 3.152 3.467 ( 2.754 0.000 1.534) 3.152 3.553 ( 3.096 0.000 -8.192) 8.757 3.553 ( 3.096 0.000 8.192) 8.757 3.796 ( -1.032 0.000 -1.605) 1.909 3.796 ( -1.032 0.000 1.605) 1.909 3.906 ( -4.116 0.000 -3.882) 5.658 3.906 ( -4.116 0.000 3.882) 5.658 4.185 ( -9.439 0.000 -6.582) 11.508 4.185 ( -9.439 0.000 6.582) 11.508 4.304 ( -14.170 0.000 -3.688) 14.642 4.304 ( -14.170 0.000 3.688) 14.642 5.687 ( 2.214 0.000 -3.333) 4.002 5.687 ( 2.214 0.000 3.333) 4.002 5.964 ( -0.515 0.000 -1.424) 1.515 5.964 ( -0.515 0.000 1.424) 1.515 6.076 ( -6.446 0.000 -0.266) 6.452 6.076 ( -6.446 0.000 0.266) 6.452 6.623 ( 1.727 0.000 -1.471) 2.268 6.623 ( 1.727 0.000 1.471) 2.268 6.974 ( 7.707 0.000 -14.022) 16.000 6.974 ( 7.707 0.000 14.022) 16.000 7.360 ( -7.570 0.000 -10.351) 12.824 7.360 ( -7.570 0.000 10.351) 12.824 8.058 ( 3.760 0.000 -7.421) 8.319 8.058 ( 3.760 0.000 7.421) 8.319 8.156 ( -5.591 0.000 -7.086) 9.026 8.156 ( -5.591 0.000 7.086) 9.026 8.620 ( 7.561 0.000 -7.679) 10.776 8.620 ( 7.561 0.000 7.679) 10.776 8.731 ( -3.537 0.000 -7.553) 8.340 8.731 ( -3.537 0.000 7.553) 8.340 8.977 ( 4.648 0.000 -0.722) 4.703 8.977 ( 4.648 0.000 0.722) 4.703 9.470 ( -3.344 0.000 -0.778) 3.433 9.470 ( -3.344 0.000 0.778) 3.433 9.587 ( 4.764 0.000 -0.837) 4.837 9.587 ( 4.764 0.000 0.837) 4.837 9.771 ( -2.356 0.000 -4.090) 4.720 9.771 ( -2.356 0.000 4.090) 4.720 9.933 ( 0.613 0.000 -0.401) 0.732 9.933 ( 0.613 0.000 0.401) 0.732 10.755 ( -0.166 0.000 -0.325) 0.365 10.755 ( -0.166 0.000 0.325) 0.365 10.790 ( 16.017 0.000 -8.355) 18.065 10.790 ( 16.017 0.000 8.355) 18.065 11.177 ( -8.862 0.000 -8.162) 12.048 11.177 ( -8.862 0.000 8.162) 12.048 11.199 ( 0.097 0.000 -0.816) 0.822 11.199 ( 0.097 0.000 0.816) 0.822 11.221 ( 0.017 0.000 -0.483) 0.483 11.221 ( 0.017 0.000 0.483) 0.483 11.624 ( -5.342 0.000 -1.172) 5.469 11.624 ( -5.342 0.000 1.172) 5.469 12.408 ( -0.038 0.000 -0.211) 0.214 12.408 ( -0.038 0.000 0.211) 0.214 13.710 ( -2.336 0.000 -2.408) 3.355 13.710 ( -2.336 0.000 2.408) 3.355 14.102 ( 0.594 0.000 -1.123) 1.270 14.102 ( 0.594 0.000 1.123) 1.270 15.836 ( 3.509 0.000 -1.816) 3.951 15.836 ( 3.509 0.000 1.816) 3.951 16.105 ( -0.804 0.000 -3.787) 3.871 16.105 ( -0.804 0.000 3.787) 3.871 16.664 ( -2.068 0.000 -3.146) 3.765 16.664 ( -2.068 0.000 3.146) 3.765 16.892 ( -1.602 0.000 -2.104) 2.645 16.892 ( -1.602 0.000 2.104) 2.645 ======================= Grid point 160 (52/72) ======================= q-point: ( 0.00 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 0.000 10.010 -23.020) 25.102 1.425 ( 0.000 10.010 23.020) 25.102 1.488 ( 0.000 20.812 -19.172) 28.297 1.488 ( 0.000 20.812 19.172) 28.297 2.229 ( 0.000 15.449 -0.617) 15.462 2.229 ( 0.000 15.449 0.617) 15.462 2.328 ( 0.000 9.515 -13.084) 16.178 2.328 ( 0.000 9.515 13.084) 16.178 2.607 ( 0.000 2.870 -4.317) 5.184 2.607 ( 0.000 2.870 4.317) 5.184 2.826 ( 0.000 25.773 -12.583) 28.681 2.826 ( 0.000 25.773 12.583) 28.681 2.935 ( 0.000 1.981 -5.614) 5.953 2.935 ( 0.000 1.981 5.614) 5.953 3.120 ( 0.000 22.488 -5.588) 23.172 3.120 ( 0.000 22.488 5.588) 23.172 3.439 ( 0.000 5.846 -5.406) 7.962 3.439 ( 0.000 5.846 5.406) 7.962 3.533 ( 0.000 17.048 -5.704) 17.977 3.533 ( 0.000 17.048 5.704) 17.977 4.030 ( 0.000 13.577 -0.681) 13.594 4.030 ( 0.000 13.577 0.681) 13.594 4.096 ( 0.000 10.760 -6.517) 12.580 4.096 ( 0.000 10.760 6.517) 12.580 4.406 ( 0.000 0.758 -8.221) 8.256 4.406 ( 0.000 0.758 8.221) 8.256 5.006 ( 0.000 3.032 -1.144) 3.241 5.006 ( 0.000 3.032 1.144) 3.241 5.537 ( 0.000 1.841 -3.233) 3.721 5.537 ( 0.000 1.841 3.233) 3.721 6.101 ( 0.000 -3.651 -2.653) 4.513 6.101 ( 0.000 -3.651 2.653) 4.513 6.212 ( 0.000 -0.835 -3.568) 3.664 6.212 ( 0.000 -0.835 3.568) 3.664 6.488 ( 0.000 -4.637 -3.466) 5.789 6.488 ( 0.000 -4.637 3.466) 5.789 6.727 ( 0.000 -1.501 -16.127) 16.197 6.727 ( 0.000 -1.501 16.127) 16.197 7.521 ( 0.000 -10.216 -6.520) 12.119 7.521 ( 0.000 -10.216 6.520) 12.119 8.049 ( 0.000 1.540 -0.400) 1.591 8.049 ( 0.000 1.540 0.400) 1.591 8.349 ( 0.000 1.825 -17.270) 17.367 8.349 ( 0.000 1.825 17.270) 17.367 8.519 ( 0.000 12.195 -6.274) 13.714 8.519 ( 0.000 12.195 6.274) 13.714 8.650 ( 0.000 -1.797 -2.421) 3.015 8.650 ( 0.000 -1.797 2.421) 3.015 8.940 ( 0.000 13.587 -1.882) 13.716 8.940 ( 0.000 13.587 1.882) 13.716 9.405 ( 0.000 2.250 -3.414) 4.089 9.405 ( 0.000 2.250 3.414) 4.089 9.701 ( 0.000 6.314 -1.170) 6.421 9.701 ( 0.000 6.314 1.170) 6.421 9.857 ( 0.000 -0.146 -3.076) 3.079 9.857 ( 0.000 -0.146 3.076) 3.079 9.990 ( 0.000 13.044 -9.866) 16.354 9.990 ( 0.000 13.044 9.866) 16.354 10.353 ( 0.000 -7.147 -9.990) 12.283 10.353 ( 0.000 -7.147 9.990) 12.283 10.733 ( 0.000 -3.354 -0.282) 3.365 10.733 ( 0.000 -3.354 0.282) 3.365 11.159 ( 0.000 1.850 -3.104) 3.613 11.159 ( 0.000 1.850 3.104) 3.613 11.191 ( 0.000 3.801 -6.321) 7.376 11.191 ( 0.000 3.801 6.321) 7.376 11.237 ( 0.000 2.712 -0.409) 2.743 11.237 ( 0.000 2.712 0.409) 2.743 11.956 ( 0.000 -0.453 -5.647) 5.665 11.956 ( 0.000 -0.453 5.647) 5.665 12.481 ( 0.000 1.723 -0.295) 1.748 12.481 ( 0.000 1.723 0.295) 1.748 13.718 ( 0.000 -7.850 -7.168) 10.631 13.718 ( 0.000 -7.850 7.168) 10.631 13.989 ( 0.000 -9.239 -2.662) 9.615 13.989 ( 0.000 -9.239 2.662) 9.615 15.648 ( 0.000 -3.988 -1.492) 4.258 15.648 ( 0.000 -3.988 1.492) 4.258 16.111 ( 0.000 -4.446 -5.160) 6.811 16.111 ( 0.000 -4.446 5.160) 6.811 16.661 ( 0.000 -6.964 -4.763) 8.437 16.661 ( 0.000 -6.964 4.763) 8.437 16.892 ( 0.000 -9.994 -4.610) 11.006 16.892 ( 0.000 -9.994 4.610) 11.006 ======================= Grid point 162 (53/72) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 9.354 8.981 -22.646) 26.096 1.525 ( 9.354 8.981 22.646) 26.096 1.588 ( 10.077 20.037 -19.251) 29.557 1.588 ( 10.077 20.037 19.251) 29.557 2.196 ( -4.367 15.294 -1.098) 15.943 2.196 ( -4.367 15.294 1.098) 15.943 2.358 ( -4.949 2.945 -2.131) 6.140 2.358 ( -4.949 2.945 2.131) 6.140 2.524 ( 0.686 8.059 -17.307) 19.103 2.524 ( 0.686 8.059 17.307) 19.103 2.829 ( 2.618 24.408 -9.054) 26.164 2.829 ( 2.618 24.408 9.054) 26.164 3.074 ( -0.828 20.575 -4.479) 21.073 3.074 ( -0.828 20.575 4.479) 21.073 3.132 ( 14.077 4.625 -6.454) 16.162 3.132 ( 14.077 4.625 6.454) 16.162 3.502 ( 5.089 4.782 -6.481) 9.527 3.502 ( 5.089 4.782 6.481) 9.527 3.596 ( 5.432 17.859 -4.727) 19.256 3.596 ( 5.432 17.859 4.727) 19.256 3.995 ( -3.079 10.108 -1.656) 10.696 3.995 ( -3.079 10.108 1.656) 10.696 4.069 ( -2.001 15.547 -1.841) 15.783 4.069 ( -2.001 15.547 1.841) 15.783 4.365 ( -5.293 0.196 -9.687) 11.041 4.365 ( -5.293 0.196 9.687) 11.041 4.745 ( -22.262 4.400 -6.835) 23.700 4.745 ( -22.262 4.400 6.835) 23.700 5.626 ( 5.313 1.327 -1.791) 5.762 5.626 ( 5.313 1.327 1.791) 5.762 5.989 ( -4.764 -1.349 -2.559) 5.574 5.989 ( -4.764 -1.349 2.559) 5.574 6.204 ( -6.697 -3.932 -1.860) 7.986 6.204 ( -6.697 -3.932 1.860) 7.986 6.536 ( 5.538 -1.651 -3.853) 6.945 6.536 ( 5.538 -1.651 3.853) 6.945 6.784 ( 5.904 -2.423 -17.928) 19.030 6.784 ( 5.904 -2.423 17.928) 19.030 7.427 ( -8.115 -8.843 -7.797) 14.313 7.427 ( -8.115 -8.843 7.797) 14.313 8.081 ( 2.667 3.515 -5.361) 6.943 8.081 ( 2.667 3.515 5.361) 6.943 8.338 ( -2.032 3.124 -6.748) 7.709 8.338 ( -2.032 3.124 6.748) 7.709 8.538 ( 2.754 10.221 -4.738) 11.598 8.538 ( 2.754 10.221 4.738) 11.598 8.711 ( 4.454 -2.731 -3.207) 6.130 8.711 ( 4.454 -2.731 3.207) 6.130 8.991 ( 4.428 12.577 -1.478) 13.415 8.991 ( 4.428 12.577 1.478) 13.415 9.468 ( 5.932 1.402 -1.956) 6.402 9.468 ( 5.932 1.402 1.956) 6.402 9.645 ( -4.471 6.038 -1.766) 7.718 9.645 ( -4.471 6.038 1.766) 7.718 9.850 ( -2.896 2.242 -6.383) 7.359 9.850 ( -2.896 2.242 6.383) 7.359 9.960 ( 0.205 6.673 -2.816) 7.246 9.960 ( 0.205 6.673 2.816) 7.246 10.503 ( 12.989 -1.943 -8.000) 15.378 10.503 ( 12.989 -1.943 8.000) 15.378 10.722 ( -0.906 -3.541 -0.845) 3.752 10.722 ( -0.906 -3.541 0.845) 3.752 11.099 ( -2.203 -3.709 -1.873) 4.703 11.099 ( -2.203 -3.709 1.873) 4.703 11.222 ( -0.931 1.404 -2.545) 3.052 11.222 ( -0.931 1.404 2.545) 3.052 11.296 ( 5.040 5.928 -3.574) 8.563 11.296 ( 5.040 5.928 3.574) 8.563 11.844 ( -11.040 0.754 -3.625) 11.644 11.844 ( -11.040 0.754 3.625) 11.644 12.453 ( -1.494 2.418 -0.567) 2.899 12.453 ( -1.494 2.418 0.567) 2.899 13.686 ( -3.254 -8.574 -6.139) 11.036 13.686 ( -3.254 -8.574 6.139) 11.036 13.996 ( 0.766 -9.113 -2.516) 9.485 13.996 ( 0.766 -9.113 2.516) 9.485 15.702 ( 4.931 -3.966 -1.861) 6.596 15.702 ( 4.931 -3.966 1.861) 6.596 16.092 ( -1.442 -3.966 -5.719) 7.108 16.092 ( -1.442 -3.966 5.719) 7.108 16.641 ( -2.144 -7.112 -5.257) 9.100 16.641 ( -2.144 -7.112 5.257) 9.100 16.858 ( -2.807 -8.938 -3.581) 10.030 16.858 ( -2.807 -8.938 3.581) 10.030 ======================= Grid point 164 (54/72) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 12.997 7.051 -12.808) 19.562 1.751 ( 12.997 7.051 12.808) 19.562 1.834 ( 13.496 17.741 -9.785) 24.344 1.834 ( 13.496 17.741 9.785) 24.344 2.047 ( -10.537 12.065 -5.567) 16.958 2.047 ( -10.537 12.065 5.567) 16.958 2.124 ( -13.954 11.403 -7.431) 19.493 2.124 ( -13.954 11.403 7.431) 19.493 2.581 ( 0.903 11.482 -3.645) 12.081 2.581 ( 0.903 11.482 3.645) 12.081 2.905 ( 1.554 13.745 -2.350) 14.031 2.905 ( 1.554 13.745 2.350) 14.031 3.188 ( 14.351 20.797 -15.107) 29.440 3.188 ( 14.351 20.797 15.107) 29.440 3.398 ( 7.087 3.010 -4.818) 9.083 3.398 ( 7.087 3.010 4.818) 9.083 3.569 ( 2.193 4.304 -6.730) 8.285 3.569 ( 2.193 4.304 6.730) 8.285 3.699 ( 3.383 19.753 -3.393) 20.326 3.699 ( 3.383 19.753 3.393) 20.326 3.949 ( -0.978 8.097 -2.625) 8.568 3.949 ( -0.978 8.097 2.625) 8.568 4.032 ( -2.294 17.815 -1.317) 18.011 4.032 ( -2.294 17.815 1.317) 18.011 4.203 ( -7.488 2.901 -5.909) 9.970 4.203 ( -7.488 2.901 5.909) 9.970 4.321 ( -16.868 4.401 -1.200) 17.474 4.321 ( -16.868 4.401 1.200) 17.474 5.693 ( 2.064 0.736 -3.073) 3.774 5.693 ( 2.064 0.736 3.073) 3.774 5.952 ( -0.793 -1.129 -1.350) 1.931 5.952 ( -0.793 -1.129 1.350) 1.931 6.051 ( -5.445 -2.194 -0.558) 5.897 6.051 ( -5.445 -2.194 0.558) 5.897 6.615 ( 1.899 -0.663 -1.398) 2.449 6.615 ( 1.899 -0.663 1.398) 2.449 6.937 ( 7.846 -3.356 -13.244) 15.755 6.937 ( 7.846 -3.356 13.244) 15.755 7.262 ( -7.473 -7.885 -9.441) 14.393 7.262 ( -7.473 -7.885 9.441) 14.393 8.143 ( 3.456 4.857 -4.086) 7.227 8.143 ( 3.456 4.857 4.086) 7.227 8.262 ( -4.471 7.502 -2.949) 9.218 8.262 ( -4.471 7.502 2.949) 9.218 8.635 ( 5.584 2.638 -5.177) 8.059 8.635 ( 5.584 2.638 5.177) 8.059 8.734 ( -2.073 1.364 -5.650) 6.171 8.734 ( -2.073 1.364 5.650) 6.171 9.089 ( 4.212 10.338 -0.499) 11.175 9.089 ( 4.212 10.338 0.499) 11.175 9.543 ( -1.599 5.471 -1.121) 5.809 9.543 ( -1.599 5.471 1.121) 5.809 9.608 ( 3.420 3.119 -1.161) 4.772 9.608 ( 3.420 3.119 1.161) 4.772 9.774 ( -3.441 0.460 -4.233) 5.474 9.774 ( -3.441 0.460 4.233) 5.474 9.986 ( 1.116 5.429 -0.406) 5.558 9.986 ( 1.116 5.429 0.406) 5.558 10.706 ( -0.409 -4.305 -0.237) 4.331 10.706 ( -0.409 -4.305 0.237) 4.331 10.791 ( 14.478 -1.315 -7.267) 16.253 10.791 ( 14.478 -1.315 7.267) 16.253 11.067 ( -2.459 -6.266 -4.774) 8.252 11.067 ( -2.459 -6.266 4.774) 8.252 11.178 ( -3.666 -0.376 -1.596) 4.016 11.178 ( -3.666 -0.376 1.596) 4.016 11.334 ( -1.299 7.388 -2.351) 7.861 11.334 ( -1.299 7.388 2.351) 7.861 11.633 ( -6.669 0.602 -1.131) 6.791 11.633 ( -6.669 0.602 1.131) 6.791 12.447 ( 0.398 3.497 -0.241) 3.528 12.447 ( 0.398 3.497 0.241) 3.528 13.620 ( -2.472 -9.180 -2.299) 9.781 13.620 ( -2.472 -9.180 2.299) 9.781 14.011 ( 0.527 -9.209 -1.111) 9.291 14.011 ( 0.527 -9.209 1.111) 9.291 15.796 ( 3.448 -4.063 -1.423) 5.516 15.796 ( 3.448 -4.063 1.423) 5.516 16.072 ( -0.582 -3.335 -3.685) 5.004 16.072 ( -0.582 -3.335 3.685) 5.004 16.592 ( -2.040 -7.194 -2.748) 7.967 16.592 ( -2.040 -7.194 2.748) 7.967 16.814 ( -1.291 -7.787 -1.882) 8.114 16.814 ( -1.291 -7.787 1.882) 8.114 ======================= Grid point 170 (55/72) ======================= q-point: ( 0.00 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 0.000 14.391 -10.856) 18.026 1.671 ( 0.000 14.391 10.856) 18.026 1.879 ( 0.000 19.279 -12.740) 23.108 1.879 ( 0.000 19.279 12.740) 23.108 2.474 ( 0.000 3.826 -5.671) 6.841 2.474 ( 0.000 3.826 5.671) 6.841 2.639 ( 0.000 23.381 -1.839) 23.453 2.639 ( 0.000 23.381 1.839) 23.453 2.799 ( 0.000 17.863 -9.443) 20.206 2.799 ( 0.000 17.863 9.443) 20.206 2.929 ( 0.000 0.861 -4.915) 4.989 2.929 ( 0.000 0.861 4.915) 4.989 3.441 ( 0.000 14.276 -7.452) 16.104 3.441 ( 0.000 14.276 7.452) 16.104 3.564 ( 0.000 36.418 -6.209) 36.944 3.564 ( 0.000 36.418 6.209) 36.944 3.767 ( 0.000 21.614 -4.028) 21.986 3.767 ( 0.000 21.614 4.028) 21.986 3.834 ( 0.000 17.694 -0.836) 17.714 3.834 ( 0.000 17.694 0.836) 17.714 4.272 ( 0.000 13.838 -6.615) 15.338 4.272 ( 0.000 13.838 6.615) 15.338 4.428 ( 0.000 12.833 -10.951) 16.870 4.428 ( 0.000 12.833 10.951) 16.870 4.618 ( 0.000 27.450 -4.024) 27.743 4.618 ( 0.000 27.450 4.024) 27.743 5.140 ( 0.000 12.681 -1.900) 12.823 5.140 ( 0.000 12.681 1.900) 12.823 5.621 ( 0.000 7.811 -4.375) 8.953 5.621 ( 0.000 7.811 4.375) 8.953 5.999 ( 0.000 -6.708 -1.513) 6.877 5.999 ( 0.000 -6.708 1.513) 6.877 6.187 ( 0.000 -1.817 -2.006) 2.707 6.187 ( 0.000 -1.817 2.006) 2.707 6.400 ( 0.000 -3.937 -1.893) 4.368 6.400 ( 0.000 -3.937 1.893) 4.368 6.710 ( 0.000 0.249 -13.127) 13.129 6.710 ( 0.000 0.249 13.127) 13.129 7.340 ( 0.000 -8.430 -6.252) 10.495 7.340 ( 0.000 -8.430 6.252) 10.495 8.034 ( 0.000 -2.455 -7.482) 7.875 8.034 ( 0.000 -2.455 7.482) 7.875 8.342 ( 0.000 -2.864 -10.481) 10.865 8.342 ( 0.000 -2.864 10.481) 10.865 8.577 ( 0.000 -1.696 -2.658) 3.153 8.577 ( 0.000 -1.696 2.658) 3.153 8.802 ( 0.000 10.827 -1.910) 10.995 8.802 ( 0.000 10.827 1.910) 10.995 9.199 ( 0.000 10.546 -1.380) 10.636 9.199 ( 0.000 10.546 1.380) 10.636 9.485 ( 0.000 5.797 -5.463) 7.965 9.485 ( 0.000 5.797 5.463) 7.965 9.690 ( 0.000 -2.584 -1.739) 3.114 9.690 ( 0.000 -2.584 1.739) 3.114 9.971 ( 0.000 6.307 -4.980) 8.035 9.971 ( 0.000 6.307 4.980) 8.035 10.161 ( 0.000 -11.498 -4.138) 12.220 10.161 ( 0.000 -11.498 4.138) 12.220 10.309 ( 0.000 17.141 -10.312) 20.004 10.309 ( 0.000 17.141 10.312) 20.004 10.691 ( 0.000 2.550 -2.299) 3.434 10.691 ( 0.000 2.550 2.299) 3.434 11.176 ( 0.000 2.064 -0.542) 2.134 11.176 ( 0.000 2.064 0.542) 2.134 11.290 ( 0.000 5.457 -0.703) 5.503 11.290 ( 0.000 5.457 0.703) 5.503 11.352 ( 0.000 7.302 -5.816) 9.336 11.352 ( 0.000 7.302 5.816) 9.336 11.937 ( 0.000 -1.581 -5.613) 5.831 11.937 ( 0.000 -1.581 5.613) 5.831 12.496 ( 0.000 -1.010 -0.987) 1.412 12.496 ( 0.000 -1.010 0.987) 1.412 13.497 ( 0.000 -14.390 -7.593) 16.271 13.497 ( 0.000 -14.390 7.593) 16.271 13.736 ( 0.000 -16.405 -0.999) 16.435 13.736 ( 0.000 -16.405 0.999) 16.435 15.541 ( 0.000 -6.768 -0.043) 6.768 15.541 ( 0.000 -6.768 0.043) 6.768 15.998 ( 0.000 -7.025 -7.089) 9.981 15.998 ( 0.000 -7.025 7.089) 9.981 16.482 ( 0.000 -10.862 -3.408) 11.384 16.482 ( 0.000 -10.862 3.408) 11.384 16.639 ( 0.000 -15.497 -2.241) 15.658 16.639 ( 0.000 -15.497 2.241) 15.658 ======================= Grid point 172 (56/72) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 7.293 13.428 -14.041) 20.752 1.750 ( 7.293 13.428 14.041) 20.752 1.965 ( 9.042 17.837 -16.426) 25.879 1.965 ( 9.042 17.837 16.426) 25.879 2.381 ( -8.238 4.091 -1.141) 9.268 2.381 ( -8.238 4.091 1.141) 9.268 2.626 ( -2.761 21.968 -1.215) 22.175 2.626 ( -2.761 21.968 1.215) 22.175 2.812 ( 2.589 19.979 -8.586) 21.899 2.812 ( 2.589 19.979 8.586) 21.899 3.068 ( 10.479 0.213 -5.827) 11.992 3.068 ( 10.479 0.213 5.827) 11.992 3.365 ( -3.528 18.298 -7.142) 19.957 3.365 ( -3.528 18.298 7.142) 19.957 3.649 ( 2.099 22.823 -4.171) 23.295 3.649 ( 2.099 22.823 4.171) 23.295 3.728 ( 2.881 25.291 -9.433) 27.147 3.728 ( 2.881 25.291 9.433) 27.147 3.906 ( 4.548 15.964 -5.726) 17.559 3.906 ( 4.548 15.964 5.726) 17.559 4.272 ( -0.839 13.171 -4.854) 14.062 4.272 ( -0.839 13.171 4.854) 14.062 4.394 ( -2.910 16.875 -8.558) 19.144 4.394 ( -2.910 16.875 8.558) 19.144 4.580 ( -4.057 25.960 -4.194) 26.608 4.580 ( -4.057 25.960 4.194) 26.608 4.948 ( -15.778 19.053 -7.025) 25.716 4.948 ( -15.778 19.053 7.025) 25.716 5.687 ( 3.578 5.676 -1.642) 6.908 5.687 ( 3.578 5.676 1.642) 6.908 5.946 ( -2.520 -3.327 -1.770) 4.534 5.946 ( -2.520 -3.327 1.770) 4.534 6.119 ( -6.296 -4.084 -0.686) 7.536 6.119 ( -6.296 -4.084 0.686) 7.536 6.500 ( 7.537 -2.010 -2.783) 8.282 6.500 ( 7.537 -2.010 2.783) 8.282 6.745 ( 3.920 -0.958 -14.249) 14.810 6.745 ( 3.920 -0.958 14.249) 14.810 7.263 ( -6.954 -7.810 -6.713) 12.426 7.263 ( -6.954 -7.810 6.713) 12.426 8.083 ( 4.060 -2.690 -6.054) 7.770 8.083 ( 4.060 -2.690 6.054) 7.770 8.342 ( -0.196 -2.537 -8.245) 8.629 8.342 ( -0.196 -2.537 8.245) 8.629 8.638 ( 4.289 -2.014 -2.905) 5.558 8.638 ( 4.289 -2.014 2.905) 5.558 8.788 ( 0.137 9.765 -1.205) 9.840 8.788 ( 0.137 9.765 1.205) 9.840 9.250 ( 3.906 11.636 -0.563) 12.287 9.250 ( 3.906 11.636 0.563) 12.287 9.534 ( 5.347 5.078 -2.987) 7.957 9.534 ( 5.347 5.078 2.987) 7.957 9.680 ( -0.879 -0.084 -1.727) 1.940 9.680 ( -0.879 -0.084 1.727) 1.940 9.939 ( -5.447 5.032 -5.642) 9.318 9.939 ( -5.447 5.032 5.642) 9.318 10.082 ( -0.795 0.093 -0.678) 1.049 10.082 ( -0.795 0.093 0.678) 1.049 10.495 ( 12.769 4.563 -5.403) 14.597 10.495 ( 12.769 4.563 5.403) 14.597 10.672 ( -1.752 1.307 -2.769) 3.528 10.672 ( -1.752 1.307 2.769) 3.528 11.071 ( -6.277 0.945 -0.934) 6.416 11.071 ( -6.277 0.945 0.934) 6.416 11.284 ( -2.117 4.503 -4.699) 6.844 11.284 ( -2.117 4.503 4.699) 6.844 11.422 ( 4.962 7.296 -3.354) 9.439 11.422 ( 4.962 7.296 3.354) 9.439 11.850 ( -9.033 -0.124 -3.835) 9.814 11.850 ( -9.033 -0.124 3.835) 9.814 12.489 ( 0.251 0.440 -1.179) 1.283 12.489 ( 0.251 0.440 1.179) 1.283 13.448 ( -4.457 -15.386 -5.846) 17.052 13.448 ( -4.457 -15.386 5.846) 17.052 13.746 ( 0.844 -16.187 -2.333) 16.376 13.746 ( 0.844 -16.187 2.333) 16.376 15.594 ( 4.729 -7.012 -0.701) 8.486 15.594 ( 4.729 -7.012 0.701) 8.486 15.989 ( -0.580 -6.493 -6.651) 9.313 15.989 ( -0.580 -6.493 6.651) 9.313 16.457 ( -2.545 -11.252 -3.664) 12.104 16.457 ( -2.545 -11.252 3.664) 12.104 16.625 ( -1.123 -14.448 -2.380) 14.686 16.625 ( -1.123 -14.448 2.380) 14.686 ======================= Grid point 174 (57/72) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 9.204 10.275 -12.023) 18.299 1.919 ( 9.204 10.275 12.023) 18.299 2.135 ( -2.317 9.766 -10.371) 14.432 2.135 ( -2.317 9.766 10.371) 14.432 2.266 ( 6.420 15.021 -10.766) 19.564 2.266 ( 6.420 15.021 10.766) 19.564 2.504 ( -9.655 21.267 -5.667) 24.034 2.504 ( -9.655 21.267 5.667) 24.034 2.871 ( 2.175 18.087 -3.760) 18.601 2.871 ( 2.175 18.087 3.760) 18.601 3.161 ( -0.564 9.564 -4.080) 10.413 3.161 ( -0.564 9.564 4.080) 10.413 3.437 ( 9.619 6.858 -5.731) 13.130 3.437 ( 9.619 6.858 5.731) 13.130 3.610 ( -4.827 9.996 -4.946) 12.152 3.610 ( -4.827 9.996 4.946) 12.152 3.867 ( 7.759 24.273 -3.813) 25.767 3.867 ( 7.759 24.273 3.813) 25.767 4.024 ( 7.240 15.821 -8.395) 19.318 4.024 ( 7.240 15.821 8.395) 19.318 4.188 ( -5.816 5.909 -7.936) 11.477 4.188 ( -5.816 5.909 7.936) 11.477 4.321 ( -7.340 28.294 -6.474) 29.939 4.321 ( -7.340 28.294 6.474) 29.939 4.505 ( -0.589 26.161 -0.713) 26.177 4.505 ( -0.589 26.161 0.713) 26.177 4.672 ( -9.749 30.231 -6.683) 32.460 4.672 ( -9.749 30.231 6.683) 32.460 5.726 ( 1.234 3.163 -2.096) 3.990 5.726 ( 1.234 3.163 2.096) 3.990 5.913 ( -2.252 -3.289 -0.899) 4.087 5.913 ( -2.252 -3.289 0.899) 4.087 6.020 ( -2.001 0.091 -1.097) 2.284 6.020 ( -2.001 0.091 1.097) 2.284 6.603 ( 2.469 -0.507 -1.564) 2.966 6.603 ( 2.469 -0.507 1.564) 2.966 6.866 ( 7.433 -3.383 -11.576) 14.167 6.866 ( 7.433 -3.383 11.576) 14.167 7.110 ( -7.731 -7.315 -8.091) 13.370 7.110 ( -7.731 -7.315 8.091) 13.370 8.155 ( 2.565 -3.504 -3.070) 5.318 8.155 ( 2.565 -3.504 3.070) 5.318 8.327 ( -1.114 -0.934 -3.439) 3.733 8.327 ( -1.114 -0.934 3.439) 3.733 8.678 ( 0.480 0.404 -1.038) 1.212 8.678 ( 0.480 0.404 1.038) 1.212 8.828 ( 2.127 6.194 -0.681) 6.584 8.828 ( 2.127 6.194 0.681) 6.584 9.326 ( 3.290 12.356 -0.983) 12.824 9.326 ( 3.290 12.356 0.983) 12.824 9.635 ( 1.131 5.261 -1.074) 5.488 9.635 ( 1.131 5.261 1.074) 5.488 9.685 ( 3.953 3.003 -3.882) 6.302 9.685 ( 3.953 3.003 3.882) 6.302 9.810 ( -6.042 3.659 -5.014) 8.662 9.810 ( -6.042 3.659 5.014) 8.662 10.107 ( 1.417 3.728 -0.304) 4.000 10.107 ( 1.417 3.728 0.304) 4.000 10.619 ( -1.221 -3.922 -1.348) 4.323 10.619 ( -1.221 -3.922 1.348) 4.323 10.729 ( 7.368 -1.340 -3.186) 8.138 10.729 ( 7.368 -1.340 3.186) 8.138 10.998 ( -1.067 -0.688 -0.768) 1.484 10.998 ( -1.067 -0.688 0.768) 1.484 11.240 ( -1.660 6.300 -2.198) 6.876 11.240 ( -1.660 6.300 2.198) 6.876 11.486 ( 1.316 8.028 -0.840) 8.178 11.486 ( 1.316 8.028 0.840) 8.178 11.645 ( -8.656 1.048 -1.299) 8.815 11.645 ( -8.656 1.048 1.299) 8.815 12.514 ( 1.418 2.667 -0.747) 3.112 12.514 ( 1.418 2.667 0.747) 3.112 13.365 ( -2.966 -16.627 -2.057) 17.014 13.365 ( -2.966 -16.627 2.057) 17.014 13.759 ( 0.392 -16.263 -1.085) 16.304 13.759 ( 0.392 -16.263 1.085) 16.304 15.682 ( 3.124 -7.609 -0.893) 8.274 15.682 ( 3.124 -7.609 0.893) 8.274 15.984 ( 0.004 -5.575 -3.541) 6.605 15.984 ( 0.004 -5.575 3.541) 6.605 16.403 ( -2.139 -11.684 -1.912) 12.031 16.403 ( -2.139 -11.684 1.912) 12.031 16.606 ( -0.607 -13.095 -1.449) 13.189 16.606 ( -0.607 -13.095 1.449) 13.189 ======================= Grid point 180 (58/72) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 0.000 14.205 -2.675) 14.455 1.953 ( 0.000 14.205 2.675) 14.455 2.243 ( 0.000 17.822 -6.030) 18.815 2.243 ( 0.000 17.822 6.030) 18.815 2.511 ( 0.000 1.044 -2.802) 2.990 2.511 ( 0.000 1.044 2.802) 2.990 2.915 ( 0.000 0.778 -6.315) 6.363 2.915 ( 0.000 0.778 6.315) 6.363 3.100 ( 0.000 20.558 -0.774) 20.573 3.100 ( 0.000 20.558 0.774) 20.573 3.194 ( 0.000 19.538 -1.725) 19.614 3.194 ( 0.000 19.538 1.725) 19.614 3.667 ( 0.000 12.925 -8.037) 15.220 3.667 ( 0.000 12.925 8.037) 15.220 3.927 ( 0.000 7.136 -3.703) 8.040 3.927 ( 0.000 7.136 3.703) 8.040 4.165 ( 0.000 17.086 -3.230) 17.388 4.165 ( 0.000 17.086 3.230) 17.388 4.310 ( 0.000 15.697 -3.974) 16.193 4.310 ( 0.000 15.697 3.974) 16.193 4.636 ( 0.000 15.906 -5.952) 16.983 4.636 ( 0.000 15.906 5.952) 16.983 4.711 ( 0.000 30.087 -10.832) 31.977 4.711 ( 0.000 30.087 10.832) 31.977 5.232 ( 0.000 32.387 -8.266) 33.425 5.232 ( 0.000 32.387 8.266) 33.425 5.531 ( 0.000 24.343 -2.648) 24.487 5.531 ( 0.000 24.343 2.648) 24.487 5.804 ( 0.000 -0.513 -2.960) 3.004 5.804 ( 0.000 -0.513 2.960) 3.004 5.935 ( 0.000 13.512 -0.172) 13.513 5.935 ( 0.000 13.512 0.172) 13.513 6.146 ( 0.000 -1.662 -2.369) 2.894 6.146 ( 0.000 -1.662 2.369) 2.894 6.350 ( 0.000 -0.768 -0.479) 0.905 6.350 ( 0.000 -0.768 0.479) 0.905 6.759 ( 0.000 5.517 -8.260) 9.933 6.759 ( 0.000 5.517 8.260) 9.933 7.194 ( 0.000 -6.421 -4.875) 8.062 7.194 ( 0.000 -6.421 4.875) 8.062 7.961 ( 0.000 -4.999 -9.525) 10.757 7.961 ( 0.000 -4.999 9.525) 10.757 8.240 ( 0.000 -7.795 -8.514) 11.543 8.240 ( 0.000 -7.795 8.514) 11.543 8.563 ( 0.000 0.745 -2.526) 2.634 8.563 ( 0.000 0.745 2.526) 2.634 8.935 ( 0.000 2.919 -0.469) 2.956 8.935 ( 0.000 2.919 0.469) 2.956 9.294 ( 0.000 0.178 -2.456) 2.462 9.294 ( 0.000 0.178 2.456) 2.462 9.564 ( 0.000 1.699 -4.546) 4.853 9.564 ( 0.000 1.699 4.546) 4.853 9.695 ( 0.000 -0.845 -0.536) 1.001 9.695 ( 0.000 -0.845 0.536) 1.001 9.887 ( 0.000 -10.703 -2.493) 10.989 9.887 ( 0.000 -10.703 2.493) 10.989 10.088 ( 0.000 6.610 -6.240) 9.090 10.088 ( 0.000 6.610 6.240) 9.090 10.647 ( 0.000 16.478 -3.482) 16.842 10.647 ( 0.000 16.478 3.482) 16.842 10.861 ( 0.000 12.213 -1.418) 12.295 10.861 ( 0.000 12.213 1.418) 12.295 11.237 ( 0.000 3.731 -3.407) 5.053 11.237 ( 0.000 3.731 3.407) 5.053 11.400 ( 0.000 5.096 -9.020) 10.360 11.400 ( 0.000 5.096 9.020) 10.360 11.503 ( 0.000 9.149 -0.594) 9.168 11.503 ( 0.000 9.149 0.594) 9.168 11.896 ( 0.000 -2.681 -5.259) 5.903 11.896 ( 0.000 -2.681 5.259) 5.903 12.414 ( 0.000 -7.900 -0.517) 7.917 12.414 ( 0.000 -7.900 0.517) 7.917 13.199 ( 0.000 -15.207 -6.481) 16.530 13.199 ( 0.000 -15.207 6.481) 16.530 13.379 ( 0.000 -19.530 -0.642) 19.540 13.379 ( 0.000 -19.530 0.642) 19.540 15.395 ( 0.000 -8.129 -2.244) 8.433 15.395 ( 0.000 -8.129 2.244) 8.433 15.845 ( 0.000 -8.648 -7.927) 11.732 15.845 ( 0.000 -8.648 7.927) 11.732 16.250 ( 0.000 -13.938 -3.039) 14.265 16.250 ( 0.000 -13.938 3.039) 14.265 16.323 ( 0.000 -15.397 -0.086) 15.397 16.323 ( 0.000 -15.397 0.086) 15.397 ======================= Grid point 182 (59/72) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 5.423 13.105 -5.875) 15.352 2.013 ( 5.423 13.105 5.875) 15.352 2.284 ( 4.329 14.623 -10.921) 18.757 2.284 ( 4.329 14.623 10.921) 18.757 2.458 ( -3.484 4.353 -0.422) 5.592 2.458 ( -3.484 4.353 0.422) 5.592 2.978 ( 0.285 6.348 -7.690) 9.976 2.978 ( 0.285 6.348 7.690) 9.976 3.118 ( 4.317 12.268 -1.975) 13.155 3.118 ( 4.317 12.268 1.975) 13.155 3.215 ( 2.928 19.388 -1.390) 19.657 3.215 ( 2.928 19.388 1.390) 19.657 3.643 ( -2.026 13.871 -6.264) 15.354 3.643 ( -2.026 13.871 6.264) 15.354 3.908 ( -3.007 9.009 -2.724) 9.880 3.908 ( -3.007 9.009 2.724) 9.880 4.050 ( -5.997 10.965 -2.779) 12.803 4.050 ( -5.997 10.965 2.779) 12.803 4.337 ( -1.862 8.399 -6.935) 11.050 4.337 ( -1.862 8.399 6.935) 11.050 4.613 ( 2.088 29.222 -7.275) 30.187 4.613 ( 2.088 29.222 7.275) 30.187 4.831 ( 8.419 27.471 -8.555) 29.978 4.831 ( 8.419 27.471 8.555) 29.978 5.166 ( -6.311 31.205 -8.056) 32.840 5.166 ( -6.311 31.205 8.056) 32.840 5.452 ( -7.122 28.253 -5.160) 29.591 5.452 ( -7.122 28.253 5.160) 29.591 5.801 ( -0.538 -1.688 -1.119) 2.096 5.801 ( -0.538 -1.688 1.119) 2.096 5.939 ( -1.541 10.988 -1.531) 11.201 5.939 ( -1.541 10.988 1.531) 11.201 6.089 ( -1.429 3.514 -0.284) 3.804 6.089 ( -1.429 3.514 0.284) 3.804 6.463 ( 8.327 -1.435 -1.439) 8.571 6.463 ( 8.327 -1.435 1.439) 8.571 6.772 ( 1.518 4.462 -8.726) 9.918 6.772 ( 1.518 4.462 8.726) 9.918 7.130 ( -6.003 -5.695 -5.171) 9.758 7.130 ( -6.003 -5.695 5.171) 9.758 7.996 ( 2.789 -6.067 -7.325) 9.912 7.996 ( 2.789 -6.067 7.325) 9.912 8.246 ( 0.475 -7.342 -6.934) 10.110 8.246 ( 0.475 -7.342 6.934) 10.110 8.611 ( 4.173 -0.256 -1.926) 4.603 8.611 ( 4.173 -0.256 1.926) 4.603 8.898 ( -2.532 1.773 -0.548) 3.139 8.898 ( -2.532 1.773 0.548) 3.139 9.378 ( 6.807 1.743 -0.681) 7.059 9.378 ( 6.807 1.743 0.681) 7.059 9.593 ( 3.896 0.916 -5.490) 6.794 9.593 ( 3.896 0.916 5.490) 6.794 9.746 ( 3.216 4.721 -2.962) 6.434 9.746 ( 3.216 4.721 2.962) 6.434 9.895 ( 1.431 -12.719 -1.794) 12.924 9.895 ( 1.431 -12.719 1.794) 12.924 10.060 ( -2.088 7.893 -3.989) 9.087 10.060 ( -2.088 7.893 3.989) 9.087 10.676 ( -0.241 9.029 -1.278) 9.122 10.676 ( -0.241 9.029 1.278) 9.122 10.812 ( -2.642 11.913 -2.806) 12.521 10.812 ( -2.642 11.913 2.806) 12.521 11.128 ( -7.139 4.648 -3.989) 9.407 11.128 ( -7.139 4.648 3.989) 9.407 11.366 ( -2.202 3.597 -6.719) 7.932 11.366 ( -2.202 3.597 6.719) 7.932 11.591 ( 5.376 10.148 -2.911) 11.847 11.591 ( 5.376 10.148 2.911) 11.847 11.846 ( -5.997 -0.116 -4.188) 7.316 11.846 ( -5.997 -0.116 4.188) 7.316 12.438 ( 3.319 -6.362 -1.260) 7.285 12.438 ( 3.319 -6.362 1.260) 7.285 13.129 ( -6.216 -16.319 -4.696) 18.083 13.129 ( -6.216 -16.319 4.696) 18.083 13.395 ( 1.037 -19.152 -2.330) 19.321 13.395 ( 1.037 -19.152 2.330) 19.321 15.438 ( 3.867 -8.811 -2.207) 9.872 15.438 ( 3.867 -8.811 2.207) 9.872 15.844 ( 0.153 -8.449 -6.628) 10.740 15.844 ( 0.153 -8.449 6.628) 10.740 16.220 ( -2.892 -13.377 -2.733) 13.957 16.220 ( -2.892 -13.377 2.733) 13.957 16.327 ( 0.328 -15.181 -1.643) 15.273 16.327 ( 0.328 -15.181 1.643) 15.273 ======================= Grid point 184 (60/72) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 5.151 10.347 -7.407) 13.728 2.125 ( 5.151 10.347 7.407) 13.728 2.292 ( -4.088 7.198 -7.370) 11.083 2.292 ( -4.088 7.198 7.370) 11.083 2.540 ( 12.179 12.341 -9.973) 20.002 2.540 ( 12.179 12.341 9.973) 20.002 2.837 ( -12.000 11.193 -9.360) 18.891 2.837 ( -12.000 11.193 9.360) 18.891 3.206 ( 2.100 12.971 -2.640) 13.402 3.206 ( 2.100 12.971 2.640) 13.402 3.325 ( 5.723 11.148 -0.878) 12.562 3.325 ( 5.723 11.148 0.878) 12.562 3.620 ( 0.328 12.652 -2.251) 12.854 3.620 ( 0.328 12.652 2.251) 12.854 3.796 ( -5.864 10.913 -3.740) 12.941 3.796 ( -5.864 10.913 3.740) 12.941 4.041 ( 3.308 4.370 -5.642) 7.866 4.041 ( 3.308 4.370 5.642) 7.866 4.233 ( -6.525 5.916 -5.773) 10.531 4.233 ( -6.525 5.916 5.773) 10.531 4.712 ( 5.925 33.725 -5.315) 34.651 4.712 ( 5.925 33.725 5.315) 34.651 4.941 ( -1.517 30.463 -5.552) 31.002 4.941 ( -1.517 30.463 5.552) 31.002 5.084 ( 3.409 30.995 -0.977) 31.197 5.084 ( 3.409 30.995 0.977) 31.197 5.285 ( -9.119 30.633 -6.676) 32.651 5.285 ( -9.119 30.633 6.676) 32.651 5.802 ( 0.927 -2.102 -0.567) 2.366 5.802 ( 0.927 -2.102 0.567) 2.366 5.873 ( -3.405 7.510 -1.504) 8.382 5.873 ( -3.405 7.510 1.504) 8.382 6.107 ( 1.344 11.006 -0.481) 11.099 6.107 ( 1.344 11.006 0.481) 11.099 6.595 ( 3.918 -0.443 -1.627) 4.266 6.595 ( 3.918 -0.443 1.627) 4.266 6.832 ( 4.939 0.737 -8.638) 9.978 6.832 ( 4.939 0.737 8.638) 9.978 6.992 ( -7.317 -4.249 -6.258) 10.524 6.992 ( -7.317 -4.249 6.258) 10.524 8.040 ( 1.294 -7.659 -2.731) 8.234 8.040 ( 1.294 -7.659 2.731) 8.234 8.255 ( 0.317 -6.229 -2.711) 6.800 8.255 ( 0.317 -6.229 2.711) 6.800 8.667 ( 0.922 -0.953 -0.503) 1.418 8.667 ( 0.922 -0.953 0.503) 1.418 8.882 ( 0.734 -0.232 -0.758) 1.081 8.882 ( 0.734 -0.232 0.758) 1.081 9.488 ( 3.769 4.010 -1.526) 5.711 9.488 ( 3.769 4.010 1.526) 5.711 9.684 ( 2.196 -1.034 -3.156) 3.981 9.684 ( 2.196 -1.034 3.156) 3.981 9.778 ( 1.705 4.798 -0.656) 5.134 9.778 ( 1.705 4.798 0.656) 5.134 9.939 ( 1.458 7.782 -5.973) 9.918 9.939 ( 1.458 7.782 5.973) 9.918 10.047 ( 1.084 -3.515 -3.160) 4.849 10.047 ( 1.084 -3.515 3.160) 4.849 10.558 ( -6.801 -3.489 -2.230) 7.962 10.558 ( -6.801 -3.489 2.230) 7.962 10.851 ( 3.252 11.695 -0.959) 12.177 10.851 ( 3.252 11.695 0.959) 12.177 11.013 ( -4.323 1.667 -1.282) 4.807 11.013 ( -4.323 1.667 1.282) 4.807 11.384 ( 4.521 7.615 -1.808) 9.038 11.384 ( 4.521 7.615 1.808) 9.038 11.604 ( -6.448 3.663 -0.776) 7.456 11.604 ( -6.448 3.663 0.776) 7.456 11.729 ( -1.633 8.578 -2.229) 9.012 11.729 ( -1.633 8.578 2.229) 9.012 12.528 ( 4.179 -1.753 -1.293) 4.713 12.528 ( 4.179 -1.753 1.293) 4.713 13.007 ( -4.750 -19.148 -1.707) 19.803 13.007 ( -4.750 -19.148 1.707) 19.803 13.408 ( 0.297 -19.106 -1.030) 19.136 13.408 ( 0.297 -19.106 1.030) 19.136 15.508 ( 2.391 -10.066 -1.159) 10.411 15.508 ( 2.391 -10.066 1.159) 10.411 15.855 ( 0.666 -7.981 -2.851) 8.501 15.855 ( 0.666 -7.981 2.851) 8.501 16.161 ( -2.272 -12.803 -1.314) 13.070 16.161 ( -2.272 -12.803 1.314) 13.070 16.332 ( 0.092 -14.532 -1.166) 14.579 16.332 ( 0.092 -14.532 1.166) 14.579 ======================= Grid point 190 (61/72) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 0.000 11.268 -0.351) 11.273 2.204 ( 0.000 11.268 0.351) 11.273 2.511 ( 0.000 3.442 -4.167) 5.405 2.511 ( 0.000 3.442 4.167) 5.405 2.560 ( 0.000 9.974 -0.731) 10.001 2.560 ( 0.000 9.974 0.731) 10.001 2.915 ( 0.000 -0.341 -3.588) 3.604 2.915 ( 0.000 -0.341 3.588) 3.604 3.456 ( 0.000 15.960 -3.245) 16.286 3.456 ( 0.000 15.960 3.245) 16.286 3.508 ( 0.000 12.756 -4.570) 13.550 3.508 ( 0.000 12.756 4.570) 13.550 3.948 ( 0.000 14.600 -4.419) 15.254 3.948 ( 0.000 14.600 4.419) 15.254 4.102 ( 0.000 11.283 -1.317) 11.359 4.102 ( 0.000 11.283 1.317) 11.359 4.365 ( 0.000 9.188 -3.717) 9.911 4.365 ( 0.000 9.188 3.717) 9.911 4.544 ( 0.000 7.643 -6.661) 10.138 4.544 ( 0.000 7.643 6.661) 10.138 4.707 ( 0.000 0.213 -1.011) 1.033 4.707 ( 0.000 0.213 1.011) 1.033 5.462 ( 0.000 27.288 -6.903) 28.147 5.462 ( 0.000 27.288 6.903) 28.147 5.617 ( 0.000 -0.676 -5.440) 5.482 5.617 ( 0.000 -0.676 5.440) 5.482 5.675 ( 0.000 7.564 -12.614) 14.708 5.675 ( 0.000 7.564 12.614) 14.708 6.057 ( 0.000 17.557 -1.112) 17.592 6.057 ( 0.000 17.557 1.112) 17.592 6.200 ( 0.000 16.638 -0.385) 16.642 6.200 ( 0.000 16.638 0.385) 16.642 6.371 ( 0.000 11.340 -3.661) 11.916 6.371 ( 0.000 11.340 3.661) 11.916 6.434 ( 0.000 21.791 -1.297) 21.829 6.434 ( 0.000 21.791 1.297) 21.829 6.957 ( 0.000 15.307 -2.132) 15.455 6.957 ( 0.000 15.307 2.132) 15.455 7.109 ( 0.000 -1.412 -3.694) 3.955 7.109 ( 0.000 -1.412 3.694) 3.955 7.846 ( 0.000 -6.651 -7.883) 10.313 7.846 ( 0.000 -6.651 7.883) 10.313 8.029 ( 0.000 -14.089 -8.384) 16.395 8.029 ( 0.000 -14.089 8.384) 16.395 8.613 ( 0.000 4.364 -1.675) 4.675 8.613 ( 0.000 4.364 1.675) 4.675 8.946 ( 0.000 -0.646 -1.818) 1.930 8.946 ( 0.000 -0.646 1.818) 1.930 9.268 ( 0.000 -2.227 -0.690) 2.331 9.268 ( 0.000 -2.227 0.690) 2.331 9.533 ( 0.000 -4.914 -0.268) 4.921 9.533 ( 0.000 -4.914 0.268) 4.921 9.572 ( 0.000 -5.773 -9.445) 11.069 9.572 ( 0.000 -5.773 9.445) 11.069 9.867 ( 0.000 5.597 -0.510) 5.621 9.867 ( 0.000 5.597 0.510) 5.621 10.276 ( 0.000 11.429 -5.153) 12.537 10.276 ( 0.000 11.429 5.153) 12.537 10.905 ( 0.000 8.545 -4.869) 9.835 10.905 ( 0.000 8.545 4.869) 9.835 11.068 ( 0.000 8.061 -0.308) 8.066 11.068 ( 0.000 8.061 0.308) 8.066 11.306 ( 0.000 3.431 -6.010) 6.921 11.306 ( 0.000 3.431 6.010) 6.921 11.475 ( 0.000 3.056 -15.347) 15.648 11.475 ( 0.000 3.056 15.347) 15.648 11.701 ( 0.000 9.019 -0.547) 9.036 11.701 ( 0.000 9.019 0.547) 9.036 11.823 ( 0.000 -4.493 -1.917) 4.885 11.823 ( 0.000 -4.493 1.917) 4.885 12.226 ( 0.000 -8.739 -2.931) 9.217 12.226 ( 0.000 -8.739 2.931) 9.217 12.931 ( 0.000 -12.983 -5.327) 14.033 12.931 ( 0.000 -12.983 5.327) 14.033 13.019 ( 0.000 -16.195 -0.163) 16.196 13.019 ( 0.000 -16.195 0.163) 16.196 15.232 ( 0.000 -8.542 -4.954) 9.875 15.232 ( 0.000 -8.542 4.954) 9.875 15.666 ( 0.000 -9.716 -6.765) 11.839 15.666 ( 0.000 -9.716 6.765) 11.839 15.918 ( 0.000 -18.639 -0.610) 18.649 15.918 ( 0.000 -18.639 0.610) 18.649 16.088 ( 0.000 -10.202 -0.606) 10.220 16.088 ( 0.000 -10.202 0.606) 10.220 ======================= Grid point 192 (62/72) ======================= q-point: ( 0.20 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 3.331 10.120 -2.243) 10.888 2.241 ( 3.331 10.120 2.243) 10.888 2.466 ( -3.100 4.055 -5.748) 7.687 2.466 ( -3.100 4.055 5.748) 7.687 2.594 ( 3.683 9.321 -1.257) 10.101 2.594 ( 3.683 9.321 1.257) 10.101 2.977 ( 3.681 -1.911 -4.349) 6.009 2.977 ( 3.681 -1.911 4.349) 6.009 3.415 ( -3.331 14.048 -3.486) 14.853 3.415 ( -3.331 14.048 3.486) 14.853 3.525 ( 1.764 12.717 -3.875) 13.410 3.525 ( 1.764 12.717 3.875) 13.410 3.947 ( -0.297 16.736 -3.426) 17.086 3.947 ( -0.297 16.736 3.426) 17.086 4.085 ( -1.769 9.491 -2.009) 9.862 4.085 ( -1.769 9.491 2.009) 9.862 4.246 ( -8.350 10.551 -5.325) 14.471 4.246 ( -8.350 10.551 5.325) 14.471 4.465 ( -4.571 6.914 -7.682) 11.301 4.465 ( -4.571 6.914 7.682) 11.301 4.876 ( 11.250 3.554 -0.965) 11.837 4.876 ( 11.250 3.554 0.965) 11.837 5.437 ( -4.156 13.338 -5.978) 15.196 5.437 ( -4.156 13.338 5.978) 15.196 5.618 ( -1.578 7.320 -6.438) 9.875 5.618 ( -1.578 7.320 6.438) 9.875 5.661 ( 2.848 13.138 -3.780) 13.965 5.661 ( 2.848 13.138 3.780) 13.965 6.041 ( -2.677 22.729 -1.436) 22.932 6.041 ( -2.677 22.729 1.436) 22.932 6.151 ( -3.462 14.549 -2.749) 15.206 6.151 ( -3.462 14.549 2.749) 15.206 6.428 ( 4.512 20.053 -5.201) 21.203 6.428 ( 4.512 20.053 5.201) 21.203 6.484 ( 4.777 10.439 -2.044) 11.660 6.484 ( 4.777 10.439 2.044) 11.660 6.951 ( -0.757 13.995 -1.920) 14.146 6.951 ( -0.757 13.995 1.920) 14.146 7.065 ( -3.972 0.351 -3.166) 5.092 7.065 ( -3.972 0.351 3.166) 5.092 7.856 ( 0.842 -8.255 -5.107) 9.744 7.856 ( 0.842 -8.255 5.107) 9.744 8.053 ( 2.050 -12.471 -5.542) 13.800 8.053 ( 2.050 -12.471 5.542) 13.800 8.638 ( 2.064 3.045 -0.300) 3.691 8.638 ( 2.064 3.045 0.300) 3.691 8.900 ( -3.203 -0.193 -2.118) 3.845 8.900 ( -3.203 -0.193 2.118) 3.845 9.362 ( 8.572 -2.880 -1.234) 9.127 9.362 ( 8.572 -2.880 1.234) 9.127 9.564 ( 1.835 -3.783 -3.054) 5.197 9.564 ( 1.835 -3.783 3.054) 5.197 9.658 ( 7.872 -7.165 -5.281) 11.883 9.658 ( 7.872 -7.165 5.281) 11.883 9.878 ( 2.394 7.398 -0.607) 7.800 9.878 ( 2.394 7.398 0.607) 7.800 10.266 ( -1.165 11.667 -4.861) 12.693 10.266 ( -1.165 11.667 4.861) 12.693 10.765 ( -14.361 0.124 -6.571) 15.793 10.765 ( -14.361 0.124 6.571) 15.793 11.046 ( -0.410 10.525 -1.323) 10.616 11.046 ( -0.410 10.525 1.323) 10.616 11.228 ( -7.490 4.854 -6.528) 11.058 11.228 ( -7.490 4.854 6.528) 11.058 11.428 ( -0.931 3.137 -7.765) 8.426 11.428 ( -0.931 3.137 7.765) 8.426 11.782 ( 2.908 6.297 -2.463) 7.361 11.782 ( 2.908 6.297 2.463) 7.361 11.858 ( 2.087 3.031 -5.975) 7.017 11.858 ( 2.087 3.031 5.975) 7.017 12.256 ( 4.957 -10.311 -1.703) 11.567 12.256 ( 4.957 -10.311 1.703) 11.567 12.850 ( -7.166 -12.534 -3.231) 14.795 12.850 ( -7.166 -12.534 3.231) 14.795 13.041 ( 1.134 -16.458 -1.627) 16.577 13.041 ( 1.134 -16.458 1.627) 16.577 15.259 ( 2.374 -9.509 -3.993) 10.583 15.259 ( 2.374 -9.509 3.993) 10.583 15.660 ( -0.253 -10.570 -4.617) 11.537 15.660 ( -0.253 -10.570 4.617) 11.537 15.924 ( 0.202 -16.417 -3.636) 16.816 15.924 ( 0.202 -16.417 3.636) 16.816 16.079 ( -0.700 -10.654 -1.249) 10.750 16.079 ( -0.700 -10.654 1.249) 10.750 ======================= Grid point 194 (63/72) ======================= q-point: ( 0.40 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 2.314 7.793 -3.605) 8.893 2.303 ( 2.314 7.793 3.605) 8.893 2.414 ( -2.033 5.289 -4.791) 7.421 2.414 ( -2.033 5.289 4.791) 7.421 2.728 ( 10.042 6.723 -6.736) 13.835 2.728 ( 10.042 6.723 6.736) 13.835 2.935 ( -8.578 0.590 -7.677) 11.526 2.935 ( -8.578 0.590 7.677) 11.526 3.399 ( 1.636 9.185 -1.693) 9.482 3.399 ( 1.636 9.185 1.693) 9.482 3.554 ( 0.555 10.397 -3.863) 11.105 3.554 ( 0.555 10.397 3.863) 11.105 3.929 ( -1.034 17.837 -1.343) 17.917 3.929 ( -1.034 17.837 1.343) 17.917 4.047 ( -1.388 14.081 -1.120) 14.194 4.047 ( -1.388 14.081 1.120) 14.194 4.148 ( -1.759 7.788 -3.875) 8.875 4.148 ( -1.759 7.788 3.875) 8.875 4.385 ( -2.955 9.716 -3.886) 10.873 4.385 ( -2.955 9.716 3.886) 10.873 5.079 ( 9.457 5.666 -6.124) 12.611 5.079 ( 9.457 5.666 6.124) 12.611 5.293 ( -8.941 3.852 -8.231) 12.749 5.293 ( -8.941 3.852 8.231) 12.749 5.615 ( 0.432 4.013 -1.344) 4.254 5.615 ( 0.432 4.013 1.344) 4.254 5.762 ( 6.792 25.256 -4.533) 26.543 5.762 ( 6.792 25.256 4.533) 26.543 5.932 ( -7.457 26.379 -3.907) 27.690 5.932 ( -7.457 26.379 3.907) 27.690 6.116 ( -0.500 14.969 -1.442) 15.047 6.116 ( -0.500 14.969 1.442) 15.047 6.494 ( 1.858 26.386 -1.441) 26.490 6.494 ( 1.858 26.386 1.441) 26.490 6.588 ( 4.351 0.306 -0.240) 4.369 6.588 ( 4.351 0.306 0.240) 4.369 6.922 ( -1.945 7.125 -2.371) 7.757 6.922 ( -1.945 7.125 2.371) 7.757 6.996 ( -1.995 8.028 -1.765) 8.459 6.996 ( -1.995 8.028 1.765) 8.459 7.871 ( 0.486 -9.635 -1.423) 9.752 7.871 ( 0.486 -9.635 1.423) 9.752 8.087 ( 1.070 -10.836 -1.612) 11.007 8.087 ( 1.070 -10.836 1.612) 11.007 8.664 ( 0.366 1.197 -1.121) 1.680 8.664 ( 0.366 1.197 1.121) 1.680 8.868 ( -0.162 -0.091 -1.806) 1.816 8.868 ( -0.162 -0.091 1.806) 1.816 9.523 ( 5.928 0.156 -3.033) 6.661 9.523 ( 5.928 0.156 3.033) 6.661 9.599 ( 0.782 -6.246 -0.872) 6.355 9.599 ( 0.782 -6.246 0.872) 6.355 9.762 ( 3.154 -5.332 -1.759) 6.440 9.762 ( 3.154 -5.332 1.759) 6.440 10.018 ( 9.589 8.930 -3.780) 13.638 10.018 ( 9.589 8.930 3.780) 13.638 10.225 ( -2.962 10.877 -3.226) 11.726 10.225 ( -2.962 10.877 3.226) 11.726 10.469 ( -12.272 -4.990 -3.768) 13.773 10.469 ( -12.272 -4.990 3.768) 13.773 11.016 ( -4.202 2.608 -1.563) 5.187 11.016 ( -4.202 2.608 1.563) 5.187 11.095 ( -2.283 8.051 -2.804) 8.826 11.095 ( -2.283 8.051 2.804) 8.826 11.502 ( 7.476 4.352 -3.382) 9.288 11.502 ( 7.476 4.352 3.382) 9.288 11.690 ( -9.113 5.412 -1.419) 10.693 11.690 ( -9.113 5.412 1.419) 10.693 11.916 ( 2.117 9.228 -1.916) 9.660 11.916 ( 2.117 9.228 1.916) 9.660 12.426 ( 10.475 -8.538 -0.143) 13.515 12.426 ( 10.475 -8.538 0.143) 13.515 12.680 ( -9.617 -13.377 -0.913) 16.501 12.680 ( -9.617 -13.377 0.913) 16.501 13.053 ( 0.260 -16.725 -0.707) 16.742 13.053 ( 0.260 -16.725 0.707) 16.742 15.301 ( 1.412 -11.031 -1.503) 11.222 15.301 ( 1.412 -11.031 1.503) 11.222 15.662 ( 0.297 -12.062 -1.253) 12.131 15.662 ( 0.297 -12.062 1.253) 12.131 15.917 ( -0.631 -12.201 -2.471) 12.464 15.917 ( -0.631 -12.201 2.471) 12.464 16.071 ( -0.097 -11.909 -1.122) 11.962 16.071 ( -0.097 -11.909 1.122) 11.962 ======================= Grid point 200 (64/72) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 0.000 6.214 -0.596) 6.243 2.376 ( 0.000 6.214 0.596) 6.243 2.533 ( 0.000 0.990 -3.372) 3.514 2.533 ( 0.000 0.990 3.372) 3.514 2.738 ( 0.000 6.588 -1.815) 6.833 2.738 ( 0.000 6.588 1.815) 6.833 2.907 ( 0.000 -0.332 -0.802) 0.868 2.907 ( 0.000 -0.332 0.802) 0.868 3.709 ( 0.000 8.430 -5.445) 10.036 3.709 ( 0.000 8.430 5.445) 10.036 3.726 ( 0.000 11.987 -4.951) 12.969 3.726 ( 0.000 11.987 4.951) 12.969 4.182 ( 0.000 10.503 -0.278) 10.506 4.182 ( 0.000 10.503 0.278) 10.506 4.357 ( 0.000 12.889 -1.381) 12.962 4.357 ( 0.000 12.889 1.381) 12.962 4.539 ( 0.000 5.054 -8.891) 10.227 4.539 ( 0.000 5.054 8.891) 10.227 4.641 ( 0.000 5.346 -0.750) 5.398 4.641 ( 0.000 5.346 0.750) 5.398 4.719 ( 0.000 3.004 -1.249) 3.253 4.719 ( 0.000 3.004 1.249) 3.253 5.423 ( 0.000 -6.786 -2.755) 7.324 5.423 ( 0.000 -6.786 2.755) 7.324 5.587 ( 0.000 -8.263 -11.642) 14.276 5.587 ( 0.000 -8.263 11.642) 14.276 5.868 ( 0.000 -0.484 -0.993) 1.105 5.868 ( 0.000 -0.484 0.993) 1.105 6.453 ( 0.000 17.527 -5.165) 18.273 6.453 ( 0.000 17.527 5.165) 18.273 6.475 ( 0.000 15.990 -3.454) 16.359 6.475 ( 0.000 15.990 3.454) 16.359 6.658 ( 0.000 16.678 -0.854) 16.699 6.658 ( 0.000 16.678 0.854) 16.699 6.917 ( 0.000 21.881 -0.970) 21.903 6.917 ( 0.000 21.881 0.970) 21.903 7.180 ( 0.000 11.199 -6.110) 12.757 7.180 ( 0.000 11.199 6.110) 12.757 7.324 ( 0.000 18.916 -0.633) 18.927 7.324 ( 0.000 18.916 0.633) 18.927 7.665 ( 0.000 -15.631 -5.417) 16.543 7.665 ( 0.000 -15.631 5.417) 16.543 7.769 ( 0.000 -6.846 -5.191) 8.591 7.769 ( 0.000 -6.846 5.191) 8.591 8.719 ( 0.000 5.942 -0.114) 5.944 8.719 ( 0.000 5.942 0.114) 5.944 8.943 ( 0.000 0.535 -1.847) 1.923 8.943 ( 0.000 0.535 1.847) 1.923 9.223 ( 0.000 -1.540 -2.977) 3.352 9.223 ( 0.000 -1.540 2.977) 3.352 9.472 ( 0.000 -1.440 -1.111) 1.819 9.472 ( 0.000 -1.440 1.111) 1.819 9.522 ( 0.000 1.292 -6.605) 6.730 9.522 ( 0.000 1.292 6.605) 6.730 10.016 ( 0.000 8.715 -2.569) 9.085 10.016 ( 0.000 8.715 2.569) 9.085 10.495 ( 0.000 10.431 -6.674) 12.383 10.495 ( 0.000 10.431 6.674) 12.383 10.907 ( 0.000 -8.149 -10.072) 12.956 10.907 ( 0.000 -8.149 10.072) 12.956 11.177 ( 0.000 3.064 -2.613) 4.027 11.177 ( 0.000 3.064 2.613) 4.027 11.369 ( 0.000 2.671 -4.961) 5.634 11.369 ( 0.000 2.671 4.961) 5.634 11.550 ( 0.000 5.364 -10.458) 11.754 11.550 ( 0.000 5.364 10.458) 11.754 11.648 ( 0.000 -6.711 -4.439) 8.047 11.648 ( 0.000 -6.711 4.439) 8.047 11.885 ( 0.000 3.673 -2.059) 4.211 11.885 ( 0.000 3.673 2.059) 4.211 12.155 ( 0.000 1.208 -1.148) 1.667 12.155 ( 0.000 1.208 1.148) 1.667 12.692 ( 0.000 -9.793 -3.435) 10.378 12.692 ( 0.000 -9.793 3.435) 10.378 12.777 ( 0.000 -10.102 -0.450) 10.112 12.777 ( 0.000 -10.102 0.450) 10.112 15.072 ( 0.000 -7.778 -6.945) 10.427 15.072 ( 0.000 -7.778 6.945) 10.427 15.475 ( 0.000 -9.852 -5.731) 11.397 15.475 ( 0.000 -9.852 5.731) 11.397 15.563 ( 0.000 -17.484 -2.010) 17.599 15.563 ( 0.000 -17.484 2.010) 17.599 15.902 ( 0.000 -9.166 -0.494) 9.179 15.902 ( 0.000 -9.166 0.494) 9.179 ======================= Grid point 202 (65/72) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 1.612 5.547 -0.760) 5.826 2.395 ( 1.612 5.547 0.760) 5.826 2.517 ( -1.304 1.936 -3.748) 4.415 2.517 ( -1.304 1.936 3.748) 4.415 2.741 ( 1.197 5.350 -1.425) 5.664 2.741 ( 1.197 5.350 1.425) 5.664 2.937 ( 1.489 -2.050 -2.239) 3.382 2.937 ( 1.489 -2.050 2.239) 3.382 3.645 ( -4.656 9.947 -5.785) 12.413 3.645 ( -4.656 9.947 5.785) 12.413 3.739 ( 0.501 9.917 -5.110) 11.167 3.739 ( 0.501 9.917 5.110) 11.167 4.229 ( 3.855 11.376 -1.763) 12.140 4.229 ( 3.855 11.376 1.763) 12.140 4.281 ( -5.431 10.521 -0.890) 11.874 4.281 ( -5.431 10.521 0.890) 11.874 4.466 ( -4.242 11.653 -5.076) 13.400 4.466 ( -4.242 11.653 5.076) 13.400 4.626 ( -1.753 9.025 -7.142) 11.642 4.626 ( -1.753 9.025 7.142) 11.642 4.869 ( 10.684 -2.191 -3.333) 11.404 4.869 ( 10.684 -2.191 3.333) 11.404 5.381 ( -5.120 -7.816 -1.847) 9.524 5.381 ( -5.120 -7.816 1.847) 9.524 5.543 ( -1.669 -5.484 -7.953) 9.804 5.543 ( -1.669 -5.484 7.953) 9.804 5.923 ( 3.633 -2.404 -1.193) 4.517 5.923 ( 3.633 -2.404 1.193) 4.517 6.437 ( -1.476 20.091 -5.292) 20.829 6.437 ( -1.476 20.091 5.292) 20.829 6.486 ( 0.915 11.170 -2.943) 11.588 6.486 ( 0.915 11.170 2.943) 11.588 6.665 ( 0.995 18.744 -0.230) 18.772 6.665 ( 0.995 18.744 0.230) 18.772 6.933 ( 1.153 19.890 -2.691) 20.105 6.933 ( 1.153 19.890 2.691) 20.105 7.166 ( -1.193 14.056 -5.224) 15.043 7.166 ( -1.193 14.056 5.224) 15.043 7.305 ( -1.554 16.908 -1.523) 17.047 7.305 ( -1.554 16.908 1.523) 17.047 7.669 ( 0.840 -10.940 -3.747) 11.594 7.669 ( 0.840 -10.940 3.747) 11.594 7.813 ( 3.279 -9.464 -3.557) 10.629 7.813 ( 3.279 -9.464 3.557) 10.629 8.726 ( 0.436 5.803 -2.058) 6.173 8.726 ( 0.436 5.803 2.058) 6.173 8.921 ( -1.609 2.332 -3.346) 4.384 8.921 ( -1.609 2.332 3.346) 4.384 9.285 ( 6.934 -4.038 -2.110) 8.297 9.285 ( 6.934 -4.038 2.110) 8.297 9.491 ( 1.205 -2.494 -1.386) 3.097 9.491 ( 1.205 -2.494 1.386) 3.097 9.615 ( 7.829 1.523 -4.860) 9.340 9.615 ( 7.829 1.523 4.860) 9.340 10.037 ( 2.872 7.898 -2.993) 8.921 10.037 ( 2.872 7.898 2.993) 8.921 10.467 ( -3.957 7.251 -7.777) 11.345 10.467 ( -3.957 7.251 7.777) 11.345 10.706 ( -14.974 -3.746 -6.295) 16.670 10.706 ( -14.974 -3.746 6.295) 16.670 11.189 ( -0.347 3.539 -4.055) 5.393 11.189 ( -0.347 3.539 4.055) 5.393 11.301 ( -9.104 2.921 -5.541) 11.051 11.301 ( -9.104 2.921 5.541) 11.051 11.501 ( 0.203 4.595 -10.213) 11.201 11.501 ( 0.203 4.595 10.213) 11.201 11.735 ( 6.360 -6.758 -4.239) 10.203 11.735 ( 6.360 -6.758 4.239) 10.203 11.975 ( 4.832 3.940 -7.439) 9.706 11.975 ( 4.832 3.940 7.439) 9.706 12.156 ( 2.299 1.056 -1.127) 2.770 12.156 ( 2.299 1.056 1.127) 2.770 12.639 ( -5.322 -8.316 -2.431) 10.169 12.639 ( -5.322 -8.316 2.431) 10.169 12.776 ( -0.139 -11.290 -0.571) 11.305 12.776 ( -0.139 -11.290 0.571) 11.305 15.079 ( 0.696 -8.800 -5.159) 10.225 15.079 ( 0.696 -8.800 5.159) 10.225 15.432 ( -2.599 -13.030 -3.415) 13.718 15.432 ( -2.599 -13.030 3.415) 13.718 15.627 ( 4.522 -13.429 -4.980) 15.019 15.627 ( 4.522 -13.429 4.980) 15.019 15.890 ( -1.172 -9.161 -0.692) 9.262 15.890 ( -1.172 -9.161 0.692) 9.262 ======================= Grid point 204 (66/72) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 0.919 4.557 -1.079) 4.772 2.422 ( 0.919 4.557 1.079) 4.772 2.494 ( -0.822 3.021 -2.884) 4.257 2.494 ( -0.822 3.021 2.884) 4.257 2.804 ( 5.012 1.555 -2.684) 5.894 2.804 ( 5.012 1.555 2.684) 5.894 2.915 ( -3.912 -1.935 -3.536) 5.617 2.915 ( -3.912 -1.935 3.536) 5.617 3.582 ( -1.323 9.741 -2.476) 10.137 3.582 ( -1.323 9.741 2.476) 10.137 3.735 ( -0.778 8.765 -3.749) 9.564 3.735 ( -0.778 8.765 3.749) 9.564 4.223 ( -0.061 10.609 -1.152) 10.671 4.223 ( -0.061 10.609 1.152) 10.671 4.305 ( 3.290 14.140 -4.003) 15.059 4.305 ( 3.290 14.140 4.003) 15.059 4.379 ( -4.597 14.142 -5.011) 15.692 4.379 ( -4.597 14.142 5.011) 15.692 4.591 ( -1.342 10.600 -3.230) 11.162 4.591 ( -1.342 10.600 3.230) 11.162 5.064 ( 9.149 -4.889 -2.570) 10.687 5.064 ( 9.149 -4.889 2.570) 10.687 5.241 ( -8.221 -5.586 -4.444) 10.887 5.241 ( -8.221 -5.586 4.444) 10.887 5.546 ( 0.865 -5.114 -1.315) 5.350 5.546 ( 0.865 -5.114 1.315) 5.350 5.968 ( 0.962 -4.455 -0.323) 4.569 5.968 ( 0.962 -4.455 0.323) 4.569 6.410 ( -0.931 21.111 -2.177) 21.243 6.410 ( -0.931 21.111 2.177) 21.243 6.502 ( 0.523 8.852 -1.220) 8.951 6.502 ( 0.523 8.852 1.220) 8.951 6.693 ( 1.247 20.070 -0.395) 20.112 6.693 ( 1.247 20.070 0.395) 20.112 6.943 ( -0.101 15.496 -1.350) 15.555 6.943 ( -0.101 15.496 1.350) 15.555 7.150 ( -0.231 20.006 -2.188) 20.127 7.150 ( -0.231 20.006 2.188) 20.127 7.278 ( -0.962 14.466 -0.866) 14.524 7.278 ( -0.962 14.466 0.866) 14.524 7.690 ( 0.837 -6.804 -1.531) 7.024 7.690 ( 0.837 -6.804 1.531) 7.024 7.863 ( 1.443 -11.056 -1.477) 11.248 7.863 ( 1.443 -11.056 1.477) 11.248 8.730 ( 0.071 5.720 -2.343) 6.182 8.730 ( 0.071 5.720 2.343) 6.182 8.897 ( -0.720 2.976 -3.086) 4.347 8.897 ( -0.720 2.976 3.086) 4.347 9.466 ( 7.412 -4.372 -4.580) 9.748 9.466 ( 7.412 -4.372 4.580) 9.748 9.529 ( 5.365 -2.174 -4.957) 7.621 9.529 ( 5.365 -2.174 4.957) 7.621 9.691 ( -2.438 -1.089 -3.997) 4.807 9.691 ( -2.438 -1.089 3.997) 4.807 10.138 ( 4.392 -3.486 -3.223) 6.467 10.138 ( 4.392 -3.486 3.223) 6.467 10.336 ( -3.168 6.067 -4.210) 8.035 10.336 ( -3.168 6.067 4.210) 8.035 10.485 ( -8.667 7.187 -1.880) 11.415 10.485 ( -8.667 7.187 1.880) 11.415 11.082 ( -7.056 5.682 -0.714) 9.087 11.082 ( -7.056 5.682 0.714) 9.087 11.201 ( -0.658 1.733 -1.098) 2.154 11.201 ( -0.658 1.733 1.098) 2.154 11.568 ( 4.443 2.724 -4.630) 6.971 11.568 ( 4.443 2.724 4.630) 6.971 11.765 ( -2.698 0.934 -1.214) 3.102 11.765 ( -2.698 0.934 1.214) 3.102 12.026 ( 1.531 0.921 -1.991) 2.675 12.026 ( 1.531 0.921 1.991) 2.675 12.295 ( 10.225 -2.109 -2.030) 10.636 12.295 ( 10.225 -2.109 2.030) 10.636 12.494 ( -9.365 -5.684 -1.087) 11.009 12.494 ( -9.365 -5.684 1.087) 11.009 12.773 ( -0.082 -12.396 -0.304) 12.400 12.773 ( -0.082 -12.396 0.304) 12.400 15.093 ( 0.532 -10.140 -1.739) 10.302 15.093 ( 0.532 -10.140 1.739) 10.302 15.396 ( -0.986 -14.760 -0.916) 14.821 15.396 ( -0.986 -14.760 0.916) 14.821 15.700 ( 2.414 -9.944 -2.642) 10.568 15.700 ( 2.414 -9.944 2.642) 10.568 15.865 ( -1.063 -9.775 -0.868) 9.870 15.865 ( -1.063 -9.775 0.868) 9.870 ======================= Grid point 210 (67/72) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 0.000 1.575 -0.864) 1.797 2.446 ( 0.000 1.575 0.864) 1.797 2.557 ( 0.000 1.225 -3.390) 3.605 2.557 ( 0.000 1.225 3.390) 3.605 2.827 ( 0.000 3.030 -2.356) 3.838 2.827 ( 0.000 3.030 2.356) 3.838 2.903 ( 0.000 -0.068 -1.471) 1.473 2.903 ( 0.000 -0.068 1.471) 1.473 3.843 ( 0.000 5.403 -2.729) 6.054 3.843 ( 0.000 5.403 2.729) 6.054 3.919 ( 0.000 7.849 -4.941) 9.275 3.919 ( 0.000 7.849 4.941) 9.275 4.372 ( 0.000 7.150 -4.362) 8.375 4.372 ( 0.000 7.150 4.362) 8.375 4.503 ( 0.000 2.226 -3.615) 4.246 4.503 ( 0.000 2.226 3.615) 4.246 4.561 ( 0.000 1.471 -3.433) 3.735 4.561 ( 0.000 1.471 3.433) 3.735 4.758 ( 0.000 6.597 -4.612) 8.049 4.758 ( 0.000 6.597 4.612) 8.049 4.886 ( 0.000 11.631 -3.512) 12.149 4.886 ( 0.000 11.631 3.512) 12.149 5.334 ( 0.000 -3.272 -6.177) 6.990 5.334 ( 0.000 -3.272 6.177) 6.990 5.394 ( 0.000 -9.818 -5.849) 11.428 5.394 ( 0.000 -9.818 5.849) 11.428 5.770 ( 0.000 -6.560 -1.335) 6.694 5.770 ( 0.000 -6.560 1.335) 6.694 6.502 ( 0.000 -1.652 -1.748) 2.406 6.502 ( 0.000 -1.652 1.748) 2.406 6.799 ( 0.000 3.196 -2.359) 3.972 6.799 ( 0.000 3.196 2.359) 3.972 6.967 ( 0.000 16.284 -1.229) 16.330 6.967 ( 0.000 16.284 1.229) 16.330 7.225 ( 0.000 4.736 -4.526) 6.550 7.225 ( 0.000 4.736 4.526) 6.550 7.354 ( 0.000 2.554 -1.176) 2.812 7.354 ( 0.000 2.554 1.176) 2.812 7.478 ( 0.000 5.795 -0.223) 5.799 7.478 ( 0.000 5.795 0.223) 5.799 7.633 ( 0.000 12.385 -0.403) 12.391 7.633 ( 0.000 12.385 0.403) 12.391 7.764 ( 0.000 5.643 -1.684) 5.889 7.764 ( 0.000 5.643 1.684) 5.889 8.814 ( 0.000 3.221 -1.023) 3.379 8.814 ( 0.000 3.221 1.023) 3.379 8.960 ( 0.000 1.137 -2.102) 2.390 8.960 ( 0.000 1.137 2.102) 2.390 9.232 ( 0.000 2.476 -4.652) 5.270 9.232 ( 0.000 2.476 4.652) 5.270 9.488 ( 0.000 2.918 -3.212) 4.340 9.488 ( 0.000 2.918 3.212) 4.340 9.593 ( 0.000 4.944 -3.667) 6.155 9.593 ( 0.000 4.944 3.667) 6.155 10.168 ( 0.000 5.333 -1.233) 5.474 10.168 ( 0.000 5.333 1.233) 5.474 10.573 ( 0.000 -6.140 -7.754) 9.890 10.573 ( 0.000 -6.140 7.754) 9.890 10.791 ( 0.000 3.722 -2.097) 4.272 10.791 ( 0.000 3.722 2.097) 4.272 11.176 ( 0.000 -2.925 -4.633) 5.479 11.176 ( 0.000 -2.925 4.633) 5.479 11.399 ( 0.000 0.254 -2.152) 2.167 11.399 ( 0.000 0.254 2.152) 2.167 11.556 ( 0.000 -2.502 -4.528) 5.173 11.556 ( 0.000 -2.502 4.528) 5.173 11.692 ( 0.000 8.098 -2.653) 8.522 11.692 ( 0.000 8.098 2.653) 8.522 11.867 ( 0.000 -4.100 -2.685) 4.901 11.867 ( 0.000 -4.100 2.685) 4.901 12.221 ( 0.000 3.840 -1.972) 4.317 12.221 ( 0.000 3.840 1.972) 4.317 12.589 ( 0.000 -2.351 -2.102) 3.154 12.589 ( 0.000 -2.351 2.102) 3.154 12.604 ( 0.000 -6.729 -0.596) 6.755 12.604 ( 0.000 -6.729 0.596) 6.755 14.945 ( 0.000 -4.773 -7.215) 8.651 14.945 ( 0.000 -4.773 7.215) 8.651 15.238 ( 0.000 -14.238 -0.248) 14.240 15.238 ( 0.000 -14.238 0.248) 14.240 15.314 ( 0.000 -7.763 -0.268) 7.768 15.314 ( 0.000 -7.763 0.268) 7.768 15.738 ( 0.000 -7.398 -0.120) 7.399 15.738 ( 0.000 -7.398 0.120) 7.399 ======================= Grid point 212 (68/72) ======================= q-point: ( 0.20 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 1.195 1.569 -0.518) 2.039 2.460 ( 1.195 1.569 0.518) 2.039 2.550 ( -0.667 1.356 -3.223) 3.559 2.550 ( -0.667 1.356 3.223) 3.559 2.812 ( -0.822 2.381 -1.589) 2.978 2.812 ( -0.822 2.381 1.589) 2.978 2.902 ( -0.647 -1.475 -2.025) 2.587 2.902 ( -0.647 -1.475 2.025) 2.587 3.814 ( -2.464 7.600 -4.305) 9.075 3.814 ( -2.464 7.600 4.305) 9.075 3.910 ( -0.617 7.533 -4.863) 8.988 3.910 ( -0.617 7.533 4.863) 8.988 4.382 ( -0.383 3.965 -3.646) 5.400 4.382 ( -0.383 3.965 3.646) 5.400 4.482 ( 1.317 10.532 -1.316) 10.695 4.482 ( 1.317 10.532 1.316) 10.695 4.618 ( 2.777 -0.698 -0.775) 2.967 4.618 ( 2.777 -0.698 0.775) 2.967 4.746 ( -0.910 6.486 -4.539) 7.969 4.746 ( -0.910 6.486 4.539) 7.969 4.931 ( 3.943 9.352 -3.353) 10.689 4.931 ( 3.943 9.352 3.353) 10.689 5.246 ( -6.031 -5.949 -3.968) 9.355 5.246 ( -6.031 -5.949 3.968) 9.355 5.430 ( 1.396 -5.410 -2.130) 5.979 5.430 ( 1.396 -5.410 2.130) 5.979 5.789 ( 1.495 -8.464 -0.972) 8.650 5.789 ( 1.495 -8.464 0.972) 8.650 6.506 ( 0.516 -1.368 -2.012) 2.487 6.506 ( 0.516 -1.368 2.012) 2.487 6.729 ( -5.216 3.860 -3.116) 7.198 6.729 ( -5.216 3.860 3.116) 7.198 7.031 ( 4.851 15.753 -2.038) 16.609 7.031 ( 4.851 15.753 2.038) 16.609 7.232 ( 0.132 7.075 -4.582) 8.430 7.232 ( 0.132 7.075 4.582) 8.430 7.360 ( -0.267 0.987 -2.922) 3.096 7.360 ( -0.267 0.987 2.922) 3.096 7.469 ( 0.255 7.458 -0.664) 7.492 7.469 ( 0.255 7.458 0.664) 7.492 7.668 ( 2.988 9.954 -1.662) 10.525 7.668 ( 2.988 9.954 1.662) 10.525 7.772 ( 0.608 5.738 -2.272) 6.201 7.772 ( 0.608 5.738 2.272) 6.201 8.842 ( 1.862 5.390 -2.473) 6.216 8.842 ( 1.862 5.390 2.473) 6.216 8.972 ( 1.428 2.292 -1.782) 3.235 8.972 ( 1.428 2.292 1.782) 3.235 9.234 ( 1.758 -0.669 -3.794) 4.234 9.234 ( 1.758 -0.669 3.794) 4.234 9.497 ( 0.967 3.043 -2.152) 3.850 9.497 ( 0.967 3.043 2.152) 3.850 9.665 ( 5.773 2.607 -3.703) 7.337 9.665 ( 5.773 2.607 3.703) 7.337 10.121 ( -6.204 -1.570 -3.228) 7.167 10.121 ( -6.204 -1.570 3.228) 7.167 10.478 ( -5.842 -0.478 -6.042) 8.418 10.478 ( -5.842 -0.478 6.042) 8.418 10.777 ( -1.775 8.917 -1.774) 9.263 10.777 ( -1.775 8.917 1.774) 9.263 11.171 ( -0.897 -4.861 -4.223) 6.501 11.171 ( -0.897 -4.861 4.223) 6.501 11.335 ( -6.949 -0.170 -1.851) 7.193 11.335 ( -6.949 -0.170 1.851) 7.193 11.602 ( 0.241 2.986 -8.099) 8.636 11.602 ( 0.241 2.986 8.099) 8.636 11.640 ( 3.503 0.561 -2.644) 4.424 11.640 ( 3.503 0.561 2.644) 4.424 11.970 ( 5.200 -3.011 -12.660) 14.014 11.970 ( 5.200 -3.011 12.660) 14.014 12.232 ( 1.915 4.790 -1.584) 5.396 12.232 ( 1.915 4.790 1.584) 5.396 12.551 ( -3.633 -2.595 -2.849) 5.296 12.551 ( -3.633 -2.595 2.849) 5.296 12.590 ( -1.286 -6.651 -2.173) 7.115 12.590 ( -1.286 -6.651 2.173) 7.115 14.933 ( -0.889 -5.816 -5.110) 7.793 14.933 ( -0.889 -5.816 5.110) 7.793 15.173 ( -3.643 -12.759 -2.466) 13.497 15.173 ( -3.643 -12.759 2.466) 13.497 15.417 ( 7.044 -8.317 -3.656) 11.496 15.417 ( 7.044 -8.317 3.656) 11.496 15.726 ( -1.298 -7.410 -0.472) 7.538 15.726 ( -1.298 -7.410 0.472) 7.538 ======================= Grid point 214 (69/72) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 1.066 1.989 -0.670) 2.354 2.484 ( 1.066 1.989 0.670) 2.354 2.534 ( -0.884 1.133 -2.139) 2.577 2.534 ( -0.884 1.133 2.139) 2.577 2.813 ( 0.899 0.001 -0.212) 0.924 2.813 ( 0.899 0.001 0.212) 0.924 2.874 ( -1.758 -2.050 -1.473) 3.076 2.874 ( -1.758 -2.050 1.473) 3.076 3.774 ( -1.205 9.861 -2.087) 10.151 3.774 ( -1.205 9.861 2.087) 10.151 3.899 ( -0.425 7.960 -2.704) 8.418 3.899 ( -0.425 7.960 2.704) 8.418 4.379 ( 0.513 5.638 -2.190) 6.070 4.379 ( 0.513 5.638 2.190) 6.070 4.526 ( 1.748 5.200 -4.726) 7.241 4.526 ( 1.748 5.200 4.726) 7.241 4.625 ( -1.298 10.375 -3.770) 11.115 4.625 ( -1.298 10.375 3.770) 11.115 4.743 ( 0.423 5.179 -2.501) 5.767 4.743 ( 0.423 5.179 2.501) 5.767 5.016 ( 4.336 3.268 -1.626) 5.668 5.016 ( 4.336 3.268 1.626) 5.668 5.140 ( -4.615 -4.193 -1.663) 6.453 5.140 ( -4.615 -4.193 1.663) 6.453 5.445 ( 0.354 -4.922 -0.873) 5.011 5.445 ( 0.354 -4.922 0.873) 5.011 5.811 ( 0.561 -10.011 -0.337) 10.033 5.811 ( 0.561 -10.011 0.337) 10.033 6.522 ( 0.870 -0.705 -1.505) 1.876 6.522 ( 0.870 -0.705 1.505) 1.876 6.643 ( -2.887 3.156 -1.909) 4.684 6.643 ( -2.887 3.156 1.909) 4.684 7.124 ( 4.477 16.556 -2.619) 17.349 7.124 ( 4.477 16.556 2.619) 17.349 7.208 ( -2.652 11.410 -3.986) 12.373 7.208 ( -2.652 11.410 3.986) 12.373 7.343 ( -0.671 -1.889 -1.631) 2.584 7.343 ( -0.671 -1.889 1.631) 2.584 7.492 ( 1.170 8.616 -0.504) 8.709 7.492 ( 1.170 8.616 0.504) 8.709 7.727 ( 2.646 5.443 -2.038) 6.386 7.727 ( 2.646 5.443 2.038) 6.386 7.774 ( -0.587 7.763 -2.472) 8.168 7.774 ( -0.587 7.763 2.472) 8.168 8.872 ( 1.413 8.131 -3.484) 8.958 8.872 ( 1.413 8.131 3.484) 8.958 8.972 ( -1.506 4.582 -4.033) 6.287 8.972 ( -1.506 4.582 4.033) 6.287 9.373 ( 11.416 -5.457 -0.443) 12.661 9.373 ( 11.416 -5.457 0.443) 12.661 9.522 ( 2.172 2.271 -3.857) 4.975 9.522 ( 2.172 2.271 3.857) 4.975 9.684 ( -8.247 -1.282 -6.955) 10.864 9.684 ( -8.247 -1.282 6.955) 10.864 9.966 ( -4.322 -10.199 -1.365) 11.161 9.966 ( -4.322 -10.199 1.365) 11.161 10.465 ( 3.297 6.521 -4.109) 8.383 10.465 ( 3.297 6.521 4.109) 8.383 10.706 ( -4.855 14.489 -3.161) 15.604 10.706 ( -4.855 14.489 3.161) 15.604 11.145 ( -1.135 -7.296 -0.911) 7.440 11.145 ( -1.135 -7.296 0.911) 7.440 11.210 ( -3.869 5.212 -0.507) 6.511 11.210 ( -3.869 5.212 0.507) 6.511 11.606 ( 0.652 1.251 -4.119) 4.354 11.606 ( 0.652 1.251 4.119) 4.354 11.737 ( 3.476 -2.042 -2.301) 4.642 11.737 ( 3.476 -2.042 2.301) 4.642 12.008 ( -0.195 -0.597 -5.179) 5.216 12.008 ( -0.195 -0.597 5.179) 5.216 12.308 ( 4.854 1.238 -2.803) 5.741 12.308 ( 4.854 1.238 2.803) 5.741 12.463 ( -4.772 0.855 -3.799) 6.160 12.463 ( -4.772 0.855 3.799) 6.160 12.566 ( -0.790 -8.273 -1.241) 8.403 12.566 ( -0.790 -8.273 1.241) 8.403 14.923 ( -0.087 -6.885 -1.714) 7.096 14.923 ( -0.087 -6.885 1.714) 7.096 15.120 ( -1.631 -13.016 -0.744) 13.138 15.120 ( -1.631 -13.016 0.744) 13.138 15.538 ( 4.608 -6.534 -1.838) 8.204 15.538 ( 4.608 -6.534 1.838) 8.204 15.689 ( -2.119 -8.068 -0.732) 8.373 15.689 ( -2.119 -8.068 0.732) 8.373 ======================= Grid point 220 (70/72) ======================= q-point: ( 0.00 0.47 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 0.000 0.232 -0.223) 0.322 2.460 ( 0.000 0.232 0.223) 0.322 2.571 ( 0.000 0.286 -1.163) 1.198 2.571 ( 0.000 0.286 1.163) 1.198 2.865 ( 0.000 0.970 -1.994) 2.218 2.865 ( 0.000 0.970 1.994) 2.218 2.903 ( 0.000 0.009 -1.770) 1.770 2.903 ( 0.000 0.009 1.770) 1.770 3.917 ( 0.000 2.123 -0.704) 2.237 3.917 ( 0.000 2.123 0.704) 2.237 4.026 ( 0.000 2.958 -2.300) 3.747 4.026 ( 0.000 2.958 2.300) 3.747 4.399 ( 0.000 -1.077 -3.031) 3.216 4.399 ( 0.000 -1.077 3.031) 3.216 4.510 ( 0.000 -0.946 -2.366) 2.548 4.510 ( 0.000 -0.946 2.366) 2.548 4.678 ( 0.000 7.399 -0.632) 7.426 4.678 ( 0.000 7.399 0.632) 7.426 4.857 ( 0.000 2.378 -2.500) 3.451 4.857 ( 0.000 2.378 2.500) 3.451 5.099 ( 0.000 9.185 -2.981) 9.657 5.099 ( 0.000 9.185 2.981) 9.657 5.186 ( 0.000 -7.103 -5.350) 8.892 5.186 ( 0.000 -7.103 5.350) 8.892 5.302 ( 0.000 -4.242 -0.157) 4.244 5.302 ( 0.000 -4.242 0.157) 4.244 5.690 ( 0.000 -1.000 -0.881) 1.332 5.690 ( 0.000 -1.000 0.881) 1.332 6.417 ( 0.000 -4.882 -0.188) 4.885 6.417 ( 0.000 -4.882 0.188) 4.885 6.784 ( 0.000 -1.897 -0.204) 1.908 6.784 ( 0.000 -1.897 0.204) 1.908 7.125 ( 0.000 3.593 -0.709) 3.662 7.125 ( 0.000 3.593 0.709) 3.662 7.209 ( 0.000 -1.720 -4.970) 5.259 7.209 ( 0.000 -1.720 4.970) 5.259 7.506 ( 0.000 6.930 -4.526) 8.277 7.506 ( 0.000 6.930 4.526) 8.277 7.586 ( 0.000 2.757 -2.202) 3.529 7.586 ( 0.000 2.757 2.202) 3.529 7.817 ( 0.000 5.665 -0.662) 5.704 7.817 ( 0.000 5.665 0.662) 5.704 7.874 ( 0.000 3.259 -0.677) 3.329 7.874 ( 0.000 3.259 0.677) 3.329 8.844 ( 0.000 0.401 -0.383) 0.554 8.844 ( 0.000 0.401 0.383) 0.554 8.980 ( 0.000 0.640 -0.895) 1.101 8.980 ( 0.000 0.640 0.895) 1.101 9.293 ( 0.000 2.619 -2.011) 3.302 9.293 ( 0.000 2.619 2.011) 3.302 9.545 ( 0.000 1.988 -1.559) 2.526 9.545 ( 0.000 1.988 1.559) 2.526 9.683 ( 0.000 3.396 -2.457) 4.192 9.683 ( 0.000 3.396 2.457) 4.192 10.151 ( 0.000 -4.596 -5.455) 7.133 10.151 ( 0.000 -4.596 5.455) 7.133 10.525 ( 0.000 2.113 -1.410) 2.540 10.525 ( 0.000 2.113 1.410) 2.540 10.896 ( 0.000 3.664 -0.581) 3.710 10.896 ( 0.000 3.664 0.581) 3.710 11.096 ( 0.000 -3.598 -2.734) 4.519 11.096 ( 0.000 -3.598 2.734) 4.519 11.386 ( 0.000 -0.906 -1.081) 1.411 11.386 ( 0.000 -0.906 1.081) 1.411 11.531 ( 0.000 -0.437 -0.991) 1.083 11.531 ( 0.000 -0.437 0.991) 1.083 11.789 ( 0.000 -1.958 -4.994) 5.364 11.789 ( 0.000 -1.958 4.994) 5.364 11.836 ( 0.000 4.520 -6.421) 7.853 11.836 ( 0.000 4.520 6.421) 7.853 12.258 ( 0.000 -0.140 -1.673) 1.679 12.258 ( 0.000 -0.140 1.673) 1.679 12.501 ( 0.000 -2.177 -2.390) 3.233 12.501 ( 0.000 -2.177 2.391) 3.233 12.593 ( 0.000 0.448 -0.812) 0.927 12.593 ( 0.000 0.448 0.812) 0.927 14.905 ( 0.000 0.856 -5.315) 5.384 14.905 ( 0.000 0.856 5.315) 5.384 15.012 ( 0.000 -8.301 -2.792) 8.758 15.012 ( 0.000 -8.301 2.792) 8.758 15.209 ( 0.000 -2.879 -0.392) 2.906 15.209 ( 0.000 -2.879 0.392) 2.906 15.633 ( 0.000 -2.987 -0.023) 2.987 15.633 ( 0.000 -2.987 0.023) 2.987 ======================= Grid point 222 (71/72) ======================= q-point: ( 0.20 0.47 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 1.372 0.280 -0.236) 1.420 2.475 ( 1.372 0.280 0.236) 1.420 2.565 ( -0.680 0.296 -1.173) 1.388 2.565 ( -0.680 0.296 1.173) 1.388 2.843 ( -1.780 0.896 -1.766) 2.662 2.843 ( -1.780 0.896 1.766) 2.662 2.881 ( -2.079 -0.689 -1.881) 2.887 2.881 ( -2.079 -0.689 1.881) 2.887 3.929 ( 1.073 3.643 -1.401) 4.048 3.929 ( 1.073 3.643 1.401) 4.048 4.021 ( -0.446 3.391 -2.603) 4.298 4.021 ( -0.446 3.391 2.603) 4.298 4.409 ( 0.927 -0.126 -5.143) 5.227 4.409 ( 0.927 -0.126 5.143) 5.227 4.523 ( -0.112 -3.481 -3.479) 4.923 4.523 ( -0.112 -3.481 3.479) 4.923 4.683 ( 2.089 6.801 -1.839) 7.348 4.683 ( 2.089 6.801 1.839) 7.348 4.861 ( 0.544 3.083 -2.877) 4.252 4.861 ( 0.544 3.083 2.877) 4.252 5.116 ( 0.025 7.095 -3.136) 7.758 5.116 ( 0.025 7.095 3.136) 7.758 5.143 ( -2.349 -3.244 -1.661) 4.336 5.143 ( -2.349 -3.244 1.661) 4.336 5.344 ( 3.341 -3.925 -1.650) 5.412 5.344 ( 3.341 -3.925 1.650) 5.412 5.664 ( -2.560 -3.291 -0.828) 4.251 5.664 ( -2.560 -3.291 0.828) 4.251 6.441 ( 2.451 -3.678 -0.347) 4.434 6.441 ( 2.451 -3.678 0.347) 4.434 6.733 ( -4.545 -0.953 -0.781) 4.709 6.733 ( -4.545 -0.953 0.781) 4.709 7.170 ( 3.760 2.004 -0.960) 4.368 7.170 ( 3.760 2.004 0.960) 4.368 7.224 ( 1.360 -1.642 -4.852) 5.299 7.224 ( 1.360 -1.642 4.852) 5.299 7.507 ( -0.160 6.995 -4.902) 8.543 7.507 ( -0.160 6.995 4.902) 8.543 7.573 ( -1.015 2.771 -2.352) 3.774 7.573 ( -1.015 2.771 2.352) 3.774 7.836 ( 1.929 5.367 -0.520) 5.726 7.836 ( 1.929 5.367 0.520) 5.726 7.890 ( 1.415 3.605 -0.648) 3.927 7.890 ( 1.415 3.605 0.648) 3.927 8.915 ( 6.362 2.057 -0.779) 6.732 8.915 ( 6.362 2.057 0.779) 6.732 8.991 ( 1.920 -0.122 -0.912) 2.129 8.991 ( 1.920 -0.122 0.912) 2.129 9.261 ( -2.736 2.229 -2.710) 4.450 9.261 ( -2.736 2.229 2.710) 4.450 9.569 ( 1.928 2.878 -1.423) 3.745 9.569 ( 1.928 2.878 1.423) 3.745 9.699 ( 1.498 1.050 -2.105) 2.789 9.699 ( 1.498 1.050 2.105) 2.789 10.006 ( -13.547 -6.115 -4.113) 15.422 10.006 ( -13.547 -6.115 4.113) 15.422 10.559 ( 3.552 5.664 -3.319) 7.464 10.559 ( 3.552 5.664 3.319) 7.464 10.924 ( 1.620 3.737 -0.649) 4.124 10.924 ( 1.620 3.737 0.649) 4.124 11.057 ( -3.355 -3.980 -2.306) 5.694 11.057 ( -3.355 -3.980 2.306) 5.694 11.299 ( -6.187 -2.419 -0.774) 6.688 11.299 ( -6.187 -2.419 0.774) 6.688 11.591 ( 3.677 -0.425 -1.404) 3.959 11.591 ( 3.677 -0.425 1.404) 3.959 11.736 ( -2.319 3.719 -8.334) 9.416 11.736 ( -2.319 3.719 8.334) 9.416 11.923 ( 5.956 -0.999 -9.884) 11.583 11.923 ( 5.956 -0.999 9.884) 11.583 12.292 ( 2.377 0.764 -1.754) 3.051 12.292 ( 2.377 0.764 1.754) 3.051 12.457 ( -3.504 -2.829 -2.871) 5.341 12.457 ( -3.504 -2.829 2.871) 5.341 12.574 ( -1.923 0.593 -0.801) 2.166 12.574 ( -1.923 0.593 0.801) 2.166 14.870 ( -2.387 -0.512 -3.307) 4.110 14.870 ( -2.387 -0.512 3.307) 4.110 14.973 ( -2.921 -6.898 -1.873) 7.722 14.973 ( -2.921 -6.898 1.873) 7.722 15.306 ( 7.788 -2.951 -1.241) 8.420 15.306 ( 7.788 -2.951 1.241) 8.420 15.620 ( -1.441 -3.011 -0.205) 3.344 15.620 ( -1.441 -3.011 0.205) 3.344 ======================= Grid point 224 (72/72) ======================= q-point: ( 0.40 0.47 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 1.772 0.550 -0.561) 1.938 2.507 ( 1.772 0.550 0.561) 1.938 2.544 ( -1.445 0.139 -1.023) 1.776 2.544 ( -1.445 0.139 1.023) 1.776 2.817 ( -0.613 0.422 -0.818) 1.107 2.817 ( -0.613 0.422 0.818) 1.107 2.840 ( -1.553 -1.315 -1.002) 2.268 2.840 ( -1.553 -1.315 1.002) 2.268 3.948 ( 0.560 7.081 -0.780) 7.146 3.948 ( 0.560 7.081 0.780) 7.146 4.014 ( -0.115 2.665 -1.332) 2.982 4.014 ( -0.115 2.665 1.332) 2.982 4.430 ( 1.230 0.126 -4.719) 4.878 4.430 ( 1.230 0.126 4.719) 4.878 4.489 ( -2.305 -3.919 -2.471) 5.174 4.489 ( -2.305 -3.919 2.471) 5.174 4.769 ( 5.591 4.122 -2.296) 7.316 4.769 ( 5.591 4.122 2.296) 7.316 4.860 ( -2.084 4.662 -1.313) 5.273 4.860 ( -2.084 4.662 1.313) 5.273 5.081 ( -0.252 0.266 -1.658) 1.698 5.081 ( -0.252 0.266 1.658) 1.698 5.131 ( -1.313 2.277 -0.720) 2.725 5.131 ( -1.313 2.277 0.720) 2.725 5.404 ( 2.233 2.549 -0.764) 3.474 5.404 ( 2.233 2.549 0.764) 3.474 5.611 ( -2.133 -9.620 -0.470) 9.865 5.611 ( -2.133 -9.620 0.470) 9.865 6.508 ( 4.113 -0.361 -0.653) 4.180 6.508 ( 4.113 -0.361 0.653) 4.180 6.634 ( -5.048 -1.813 -0.953) 5.447 6.634 ( -5.048 -1.813 0.953) 5.447 7.231 ( 1.735 -0.230 -1.551) 2.338 7.231 ( 1.735 -0.230 1.551) 2.338 7.250 ( 1.158 -1.155 -3.694) 4.040 7.250 ( 1.158 -1.155 3.694) 4.040 7.494 ( -0.812 8.565 -2.720) 9.023 7.494 ( -0.812 8.565 2.720) 9.023 7.561 ( -0.156 1.291 -1.219) 1.782 7.561 ( -0.156 1.291 1.219) 1.782 7.878 ( 1.703 5.880 -0.097) 6.122 7.878 ( 1.703 5.880 0.097) 6.122 7.913 ( 0.617 3.621 -0.224) 3.680 7.913 ( 0.617 3.621 0.224) 3.680 9.003 ( 3.331 4.442 -2.367) 6.036 9.003 ( 3.331 4.442 2.367) 6.036 9.057 ( -0.131 2.706 -1.912) 3.316 9.057 ( -0.131 2.706 1.912) 3.316 9.289 ( 9.880 -2.155 -1.447) 10.215 9.289 ( 9.880 -2.155 1.447) 10.215 9.564 ( -7.698 -0.870 -1.238) 7.845 9.564 ( -7.698 -0.870 1.238) 7.845 9.665 ( -5.725 3.239 -4.815) 8.152 9.665 ( -5.725 3.239 4.815) 8.152 9.790 ( -1.929 -7.986 -0.749) 8.250 9.790 ( -1.929 -7.986 0.749) 8.250 10.637 ( 3.332 10.705 -2.106) 11.407 10.637 ( 3.332 10.705 2.106) 11.407 10.916 ( -1.972 -6.153 -1.177) 6.567 10.916 ( -1.972 -6.153 1.177) 6.567 11.008 ( -1.093 6.748 -1.476) 6.994 11.008 ( -1.093 6.748 1.476) 6.994 11.209 ( -2.408 -5.319 -0.643) 5.874 11.209 ( -2.408 -5.319 0.643) 5.874 11.638 ( 1.135 1.937 -1.298) 2.593 11.638 ( 1.135 1.937 1.298) 2.593 11.710 ( -0.602 -1.046 -2.027) 2.359 11.710 ( -0.602 -1.046 2.027) 2.359 12.043 ( 5.599 3.692 -3.489) 7.560 12.043 ( 5.599 3.692 3.489) 7.560 12.268 ( -4.400 -5.099 -1.185) 6.838 12.268 ( -4.400 -5.099 1.185) 6.838 12.450 ( 3.144 -0.200 -2.639) 4.110 12.450 ( 3.144 -0.200 2.639) 4.110 12.521 ( -3.454 0.774 -1.168) 3.728 12.521 ( -3.454 0.774 1.168) 3.728 14.845 ( -0.214 -0.919 -1.232) 1.552 14.845 ( -0.214 -0.919 1.232) 1.552 14.919 ( -2.069 -6.901 -0.774) 7.246 14.919 ( -2.069 -6.901 0.774) 7.246 15.454 ( 6.649 -2.129 -0.769) 7.024 15.454 ( 6.649 -2.129 0.769) 7.024 15.571 ( -3.700 -3.521 -0.410) 5.124 15.571 ( -3.700 -3.521 0.410) 5.124 =================== 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 3/25200 10.0 3877.314 4265.181 2744.721 0.000 0.000 -0.000 3/25200 20.0 682.563 796.597 642.808 0.000 0.000 -0.000 3/25200 30.0 208.669 303.010 201.793 0.000 0.000 -0.000 3/25200 40.0 98.936 167.800 96.465 0.000 0.000 -0.000 3/25200 50.0 58.544 110.822 57.600 0.000 0.000 -0.000 3/25200 60.0 39.189 80.045 38.900 0.000 0.000 -0.000 3/25200 70.0 28.389 61.144 28.382 0.000 0.000 -0.000 3/25200 80.0 21.750 48.636 21.854 0.000 0.000 -0.000 3/25200 90.0 17.380 39.926 17.515 0.000 0.000 -0.000 3/25200 100.0 14.348 33.616 14.481 0.000 0.000 -0.000 3/25200 110.0 12.155 28.896 12.272 0.000 0.000 -0.000 3/25200 120.0 10.513 25.266 10.611 0.000 0.000 -0.000 3/25200 130.0 9.247 22.409 9.325 0.000 0.000 -0.000 3/25200 140.0 8.246 20.113 8.307 0.000 0.000 -0.000 3/25200 150.0 7.438 18.236 7.485 0.000 0.000 -0.000 3/25200 160.0 6.774 16.676 6.809 0.000 0.000 -0.000 3/25200 170.0 6.220 15.362 6.244 0.000 0.000 -0.000 3/25200 180.0 5.750 14.242 5.766 0.000 0.000 -0.000 3/25200 190.0 5.348 13.276 5.357 0.000 0.000 -0.000 3/25200 200.0 5.000 12.435 5.003 0.000 0.000 -0.000 3/25200 210.0 4.696 11.697 4.693 0.000 0.000 -0.000 3/25200 220.0 4.427 11.044 4.421 0.000 0.000 -0.000 3/25200 230.0 4.189 10.462 4.179 0.000 0.000 -0.000 3/25200 240.0 3.976 9.940 3.964 0.000 0.000 -0.000 3/25200 250.0 3.784 9.470 3.770 0.000 0.000 -0.000 3/25200 260.0 3.610 9.043 3.594 0.000 0.000 -0.000 3/25200 270.0 3.453 8.655 3.435 0.000 0.000 -0.000 3/25200 280.0 3.309 8.300 3.290 0.000 0.000 -0.000 3/25200 290.0 3.177 7.973 3.157 0.000 0.000 -0.000 3/25200 300.0 3.055 7.673 3.035 0.000 0.000 -0.000 3/25200 310.0 2.943 7.394 2.922 0.000 0.000 -0.000 3/25200 320.0 2.839 7.136 2.818 0.000 0.000 -0.000 3/25200 330.0 2.742 6.896 2.721 0.000 0.000 -0.000 3/25200 340.0 2.652 6.672 2.630 0.000 0.000 -0.000 3/25200 350.0 2.568 6.463 2.546 0.000 0.000 -0.000 3/25200 360.0 2.489 6.267 2.467 0.000 0.000 -0.000 3/25200 370.0 2.415 6.083 2.393 0.000 0.000 -0.000 3/25200 380.0 2.346 5.909 2.324 0.000 0.000 -0.000 3/25200 390.0 2.280 5.745 2.258 0.000 0.000 -0.000 3/25200 400.0 2.218 5.591 2.196 0.000 0.000 -0.000 3/25200 410.0 2.160 5.445 2.138 0.000 0.000 -0.000 3/25200 420.0 2.105 5.306 2.083 0.000 0.000 -0.000 3/25200 430.0 2.052 5.175 2.030 0.000 0.000 -0.000 3/25200 440.0 2.002 5.050 1.980 0.000 0.000 -0.000 3/25200 450.0 1.955 4.931 1.933 0.000 0.000 -0.000 3/25200 460.0 1.909 4.817 1.888 0.000 0.000 -0.000 3/25200 470.0 1.866 4.709 1.845 0.000 0.000 -0.000 3/25200 480.0 1.825 4.606 1.804 0.000 0.000 -0.000 3/25200 490.0 1.786 4.507 1.765 0.000 0.000 -0.000 3/25200 500.0 1.748 4.412 1.727 0.000 0.000 -0.000 3/25200 510.0 1.712 4.322 1.691 0.000 0.000 -0.000 3/25200 520.0 1.677 4.235 1.657 0.000 0.000 -0.000 3/25200 530.0 1.644 4.152 1.624 0.000 0.000 -0.000 3/25200 540.0 1.612 4.072 1.592 0.000 0.000 -0.000 3/25200 550.0 1.581 3.994 1.562 0.000 0.000 -0.000 3/25200 560.0 1.552 3.920 1.533 0.000 0.000 -0.000 3/25200 570.0 1.524 3.849 1.504 0.000 0.000 -0.000 3/25200 580.0 1.496 3.780 1.477 0.000 0.000 -0.000 3/25200 590.0 1.470 3.714 1.451 0.000 0.000 -0.000 3/25200 600.0 1.444 3.650 1.426 0.000 0.000 -0.000 3/25200 610.0 1.420 3.588 1.402 0.000 0.000 -0.000 3/25200 620.0 1.396 3.528 1.378 0.000 0.000 -0.000 3/25200 630.0 1.373 3.471 1.355 0.000 0.000 -0.000 3/25200 640.0 1.351 3.415 1.333 0.000 0.000 -0.000 3/25200 650.0 1.330 3.361 1.312 0.000 0.000 -0.000 3/25200 660.0 1.309 3.308 1.292 0.000 0.000 -0.000 3/25200 670.0 1.289 3.258 1.272 0.000 0.000 -0.000 3/25200 680.0 1.269 3.209 1.252 0.000 0.000 -0.000 3/25200 690.0 1.250 3.161 1.234 0.000 0.000 -0.000 3/25200 700.0 1.232 3.115 1.215 0.000 0.000 -0.000 3/25200 710.0 1.214 3.070 1.198 0.000 0.000 -0.000 3/25200 720.0 1.197 3.026 1.181 0.000 0.000 -0.000 3/25200 730.0 1.180 2.984 1.164 0.000 0.000 -0.000 3/25200 740.0 1.164 2.942 1.148 0.000 0.000 -0.000 3/25200 750.0 1.148 2.902 1.132 0.000 0.000 -0.000 3/25200 760.0 1.132 2.863 1.117 0.000 0.000 -0.000 3/25200 770.0 1.117 2.825 1.102 0.000 0.000 -0.000 3/25200 780.0 1.102 2.788 1.087 0.000 0.000 -0.000 3/25200 790.0 1.088 2.752 1.073 0.000 0.000 -0.000 3/25200 800.0 1.074 2.717 1.059 0.000 0.000 -0.000 3/25200 810.0 1.061 2.683 1.046 0.000 0.000 -0.000 3/25200 820.0 1.048 2.650 1.033 0.000 0.000 -0.000 3/25200 830.0 1.035 2.617 1.020 0.000 0.000 -0.000 3/25200 840.0 1.022 2.586 1.008 0.000 0.000 -0.000 3/25200 850.0 1.010 2.555 0.996 0.000 0.000 -0.000 3/25200 860.0 0.998 2.525 0.984 0.000 0.000 -0.000 3/25200 870.0 0.986 2.495 0.972 0.000 0.000 -0.000 3/25200 880.0 0.975 2.466 0.961 0.000 0.000 -0.000 3/25200 890.0 0.964 2.438 0.950 0.000 0.000 -0.000 3/25200 900.0 0.953 2.411 0.939 0.000 0.000 -0.000 3/25200 910.0 0.942 2.384 0.929 0.000 0.000 -0.000 3/25200 920.0 0.932 2.358 0.919 0.000 0.000 -0.000 3/25200 930.0 0.922 2.332 0.909 0.000 0.000 -0.000 3/25200 940.0 0.912 2.307 0.899 0.000 0.000 -0.000 3/25200 950.0 0.902 2.282 0.889 0.000 0.000 -0.000 3/25200 960.0 0.892 2.258 0.880 0.000 0.000 -0.000 3/25200 970.0 0.883 2.234 0.870 0.000 0.000 -0.000 3/25200 980.0 0.874 2.211 0.861 0.000 0.000 -0.000 3/25200 990.0 0.865 2.189 0.853 0.000 0.000 -0.000 3/25200 1000.0 0.856 2.167 0.844 0.000 0.000 -0.000 3/25200 Thermal conductivity related properties were written into "kappa-m5154.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:01:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|