----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:06:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.903796840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.903796840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.142778780000000 Atomic positions (fractional): *1 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 *3 Cs 0.68441963895679 0.18441963895679 0.50000000000000 132.905 4 Cs 0.31558036104321 0.81558036104321 0.50000000000000 132.905 5 Cs 0.81558036104321 0.68441963895679 0.50000000000000 132.905 6 Cs 0.18441963895679 0.31558036104321 0.50000000000000 132.905 *7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 *9 H 0.10600278319553 0.60600278319554 0.81319762031355 1.008 10 H 0.89399721680446 0.39399721680446 0.81319762031355 1.008 11 H 0.39399721680446 0.10600278319553 0.81319762031355 1.008 12 H 0.60600278319554 0.89399721680446 0.81319762031355 1.008 13 H 0.89399721680446 0.39399721680446 0.18680237968645 1.008 14 H 0.10600278319553 0.60600278319554 0.18680237968645 1.008 15 H 0.60600278319554 0.89399721680446 0.18680237968645 1.008 16 H 0.39399721680446 0.10600278319553 0.18680237968645 1.008 *17 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 18 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.903796840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.903796840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.142778780000000 Atomic positions (fractional): *1 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 2 *3 Cs 0.68441963895679 0.18441963895679 0.50000000000000 132.905 > 3 4 Cs 0.31558036104321 0.81558036104321 0.50000000000000 132.905 > 4 5 Cs 0.81558036104321 0.68441963895679 0.50000000000000 132.905 > 5 6 Cs 0.18441963895679 0.31558036104321 0.50000000000000 132.905 > 6 *7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 7 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 8 *9 H 0.10600278319553 0.60600278319554 0.81319762031355 1.008 > 9 10 H 0.89399721680446 0.39399721680446 0.81319762031355 1.008 > 10 11 H 0.39399721680446 0.10600278319553 0.81319762031355 1.008 > 11 12 H 0.60600278319554 0.89399721680446 0.81319762031355 1.008 > 12 13 H 0.89399721680446 0.39399721680446 0.18680237968645 1.008 > 13 14 H 0.10600278319553 0.60600278319554 0.18680237968645 1.008 > 14 15 H 0.60600278319554 0.89399721680446 0.18680237968645 1.008 > 15 16 H 0.39399721680446 0.10600278319553 0.18680237968645 1.008 > 16 *17 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 17 18 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.807593680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.807593680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.285557560000001 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 3 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 5 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 7 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 2 10 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 2 11 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 2 12 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 2 13 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 2 14 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 2 15 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 2 16 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 2 *17 Cs 0.34220981947840 0.09220981947840 0.25000000000000 132.905 > 3 18 Cs 0.84220981947840 0.09220981947840 0.25000000000000 132.905 > 3 19 Cs 0.34220981947840 0.59220981947840 0.25000000000000 132.905 > 3 20 Cs 0.84220981947840 0.59220981947840 0.25000000000000 132.905 > 3 21 Cs 0.34220981947840 0.09220981947840 0.75000000000000 132.905 > 3 22 Cs 0.84220981947840 0.09220981947840 0.75000000000000 132.905 > 3 23 Cs 0.34220981947840 0.59220981947840 0.75000000000000 132.905 > 3 24 Cs 0.84220981947840 0.59220981947840 0.75000000000000 132.905 > 3 25 Cs 0.15779018052160 0.40779018052160 0.25000000000000 132.905 > 4 26 Cs 0.65779018052160 0.40779018052160 0.25000000000000 132.905 > 4 27 Cs 0.15779018052160 0.90779018052160 0.25000000000000 132.905 > 4 28 Cs 0.65779018052160 0.90779018052160 0.25000000000000 132.905 > 4 29 Cs 0.15779018052160 0.40779018052160 0.75000000000000 132.905 > 4 30 Cs 0.65779018052160 0.40779018052160 0.75000000000000 132.905 > 4 31 Cs 0.15779018052160 0.90779018052160 0.75000000000000 132.905 > 4 32 Cs 0.65779018052160 0.90779018052160 0.75000000000000 132.905 > 4 33 Cs 0.40779018052160 0.34220981947840 0.25000000000000 132.905 > 5 34 Cs 0.90779018052160 0.34220981947840 0.25000000000000 132.905 > 5 35 Cs 0.40779018052160 0.84220981947840 0.25000000000000 132.905 > 5 36 Cs 0.90779018052160 0.84220981947840 0.25000000000000 132.905 > 5 37 Cs 0.40779018052160 0.34220981947840 0.75000000000000 132.905 > 5 38 Cs 0.90779018052160 0.34220981947840 0.75000000000000 132.905 > 5 39 Cs 0.40779018052160 0.84220981947840 0.75000000000000 132.905 > 5 40 Cs 0.90779018052160 0.84220981947840 0.75000000000000 132.905 > 5 41 Cs 0.09220981947840 0.15779018052160 0.25000000000000 132.905 > 6 42 Cs 0.59220981947840 0.15779018052160 0.25000000000000 132.905 > 6 43 Cs 0.09220981947840 0.65779018052160 0.25000000000000 132.905 > 6 44 Cs 0.59220981947840 0.65779018052160 0.25000000000000 132.905 > 6 45 Cs 0.09220981947840 0.15779018052160 0.75000000000000 132.905 > 6 46 Cs 0.59220981947840 0.15779018052160 0.75000000000000 132.905 > 6 47 Cs 0.09220981947840 0.65779018052160 0.75000000000000 132.905 > 6 48 Cs 0.59220981947840 0.65779018052160 0.75000000000000 132.905 > 6 *49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 7 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 7 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 7 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 7 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 7 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 7 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 7 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 7 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 8 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 8 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 8 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 8 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 8 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 8 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 8 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 8 *65 H 0.05300139159777 0.30300139159777 0.40659881015677 1.008 > 9 66 H 0.55300139159777 0.30300139159777 0.40659881015677 1.008 > 9 67 H 0.05300139159777 0.80300139159777 0.40659881015677 1.008 > 9 68 H 0.55300139159777 0.80300139159777 0.40659881015677 1.008 > 9 69 H 0.05300139159777 0.30300139159777 0.90659881015677 1.008 > 9 70 H 0.55300139159777 0.30300139159777 0.90659881015677 1.008 > 9 71 H 0.05300139159777 0.80300139159777 0.90659881015677 1.008 > 9 72 H 0.55300139159777 0.80300139159777 0.90659881015677 1.008 > 9 73 H 0.44699860840223 0.19699860840223 0.40659881015677 1.008 > 10 74 H 0.94699860840223 0.19699860840223 0.40659881015677 1.008 > 10 75 H 0.44699860840223 0.69699860840223 0.40659881015677 1.008 > 10 76 H 0.94699860840223 0.69699860840223 0.40659881015677 1.008 > 10 77 H 0.44699860840223 0.19699860840223 0.90659881015677 1.008 > 10 78 H 0.94699860840223 0.19699860840223 0.90659881015677 1.008 > 10 79 H 0.44699860840223 0.69699860840223 0.90659881015677 1.008 > 10 80 H 0.94699860840223 0.69699860840223 0.90659881015677 1.008 > 10 81 H 0.19699860840223 0.05300139159777 0.40659881015677 1.008 > 11 82 H 0.69699860840223 0.05300139159777 0.40659881015677 1.008 > 11 83 H 0.19699860840223 0.55300139159777 0.40659881015677 1.008 > 11 84 H 0.69699860840223 0.55300139159777 0.40659881015677 1.008 > 11 85 H 0.19699860840223 0.05300139159777 0.90659881015677 1.008 > 11 86 H 0.69699860840223 0.05300139159777 0.90659881015677 1.008 > 11 87 H 0.19699860840223 0.55300139159777 0.90659881015677 1.008 > 11 88 H 0.69699860840223 0.55300139159777 0.90659881015677 1.008 > 11 89 H 0.30300139159777 0.44699860840223 0.40659881015677 1.008 > 12 90 H 0.80300139159777 0.44699860840223 0.40659881015677 1.008 > 12 91 H 0.30300139159777 0.94699860840223 0.40659881015677 1.008 > 12 92 H 0.80300139159777 0.94699860840223 0.40659881015677 1.008 > 12 93 H 0.30300139159777 0.44699860840223 0.90659881015677 1.008 > 12 94 H 0.80300139159777 0.44699860840223 0.90659881015677 1.008 > 12 95 H 0.30300139159777 0.94699860840223 0.90659881015677 1.008 > 12 96 H 0.80300139159777 0.94699860840223 0.90659881015677 1.008 > 12 97 H 0.44699860840223 0.19699860840223 0.09340118984323 1.008 > 13 98 H 0.94699860840223 0.19699860840223 0.09340118984323 1.008 > 13 99 H 0.44699860840223 0.69699860840223 0.09340118984323 1.008 > 13 100 H 0.94699860840223 0.69699860840223 0.09340118984323 1.008 > 13 101 H 0.44699860840223 0.19699860840223 0.59340118984323 1.008 > 13 102 H 0.94699860840223 0.19699860840223 0.59340118984323 1.008 > 13 103 H 0.44699860840223 0.69699860840223 0.59340118984323 1.008 > 13 104 H 0.94699860840223 0.69699860840223 0.59340118984323 1.008 > 13 105 H 0.05300139159777 0.30300139159777 0.09340118984323 1.008 > 14 106 H 0.55300139159777 0.30300139159777 0.09340118984323 1.008 > 14 107 H 0.05300139159777 0.80300139159777 0.09340118984323 1.008 > 14 108 H 0.55300139159777 0.80300139159777 0.09340118984323 1.008 > 14 109 H 0.05300139159777 0.30300139159777 0.59340118984323 1.008 > 14 110 H 0.55300139159777 0.30300139159777 0.59340118984323 1.008 > 14 111 H 0.05300139159777 0.80300139159777 0.59340118984323 1.008 > 14 112 H 0.55300139159777 0.80300139159777 0.59340118984323 1.008 > 14 113 H 0.30300139159777 0.44699860840223 0.09340118984323 1.008 > 15 114 H 0.80300139159777 0.44699860840223 0.09340118984323 1.008 > 15 115 H 0.30300139159777 0.94699860840223 0.09340118984323 1.008 > 15 116 H 0.80300139159777 0.94699860840223 0.09340118984323 1.008 > 15 117 H 0.30300139159777 0.44699860840223 0.59340118984323 1.008 > 15 118 H 0.80300139159777 0.44699860840223 0.59340118984323 1.008 > 15 119 H 0.30300139159777 0.94699860840223 0.59340118984323 1.008 > 15 120 H 0.80300139159777 0.94699860840223 0.59340118984323 1.008 > 15 121 H 0.19699860840223 0.05300139159777 0.09340118984323 1.008 > 16 122 H 0.69699860840223 0.05300139159777 0.09340118984323 1.008 > 16 123 H 0.19699860840223 0.55300139159777 0.09340118984323 1.008 > 16 124 H 0.69699860840223 0.55300139159777 0.09340118984323 1.008 > 16 125 H 0.19699860840223 0.05300139159777 0.59340118984323 1.008 > 16 126 H 0.69699860840223 0.05300139159777 0.59340118984323 1.008 > 16 127 H 0.19699860840223 0.55300139159777 0.59340118984323 1.008 > 16 128 H 0.69699860840223 0.55300139159777 0.59340118984323 1.008 > 16 *129 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 17 130 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 17 131 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 17 132 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 17 133 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 17 134 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 17 135 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 17 136 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 17 137 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 18 138 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 18 139 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 18 140 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 18 141 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 18 142 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 18 143 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 18 144 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6633917 0.0000000 0.0000000 0.0000000 3.6633917 0.0000000 0.0000000 0.0000000 3.8291872 -------------------------- Born effective charges -------------------------- 1 Cs 1.3020228 -0.0410361 0.0000000 0.0410361 1.3020228 0.0000000 0.0000000 0.0000000 1.1920464 2 Cs 1.3020228 0.0410361 0.0000000 -0.0410361 1.3020228 0.0000000 0.0000000 0.0000000 1.1920464 3 Cs 1.1299804 0.0569797 0.0000000 0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 4 Cs 1.1299804 0.0569797 0.0000000 0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 5 Cs 1.1299804 -0.0569797 0.0000000 -0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 6 Cs 1.1299804 -0.0569797 0.0000000 -0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 7 H -1.0970062 0.0782937 0.0000000 -0.0782937 -1.0970062 0.0000000 0.0000000 0.0000000 -1.0777807 8 H -1.0970062 -0.0782937 0.0000000 0.0782937 -1.0970062 0.0000000 0.0000000 0.0000000 -1.0777807 9 H -0.4040212 -0.1160081 0.4024294 -0.1160081 -0.4040212 0.4024294 0.4324812 0.4324812 -0.5911575 10 H -0.4040212 -0.1160081 -0.4024294 -0.1160081 -0.4040212 -0.4024294 -0.4324812 -0.4324812 -0.5911575 11 H -0.4040212 0.1160081 -0.4024294 0.1160081 -0.4040212 0.4024294 -0.4324812 0.4324812 -0.5911575 12 H -0.4040212 0.1160081 0.4024294 0.1160081 -0.4040212 -0.4024294 0.4324812 -0.4324812 -0.5911575 13 H -0.4040212 -0.1160081 0.4024294 -0.1160081 -0.4040212 0.4024294 0.4324812 0.4324812 -0.5911575 14 H -0.4040212 -0.1160081 -0.4024294 -0.1160081 -0.4040212 -0.4024294 -0.4324812 -0.4324812 -0.5911575 15 H -0.4040212 0.1160081 -0.4024294 0.1160081 -0.4040212 0.4024294 -0.4324812 0.4324812 -0.5911575 16 H -0.4040212 0.1160081 0.4024294 0.1160081 -0.4040212 -0.4024294 0.4324812 -0.4324812 -0.5911575 17 Pd -0.8488926 0.6508511 0.0000000 0.6508511 -0.8488926 0.0000000 0.0000000 0.0000000 -0.3096450 18 Pd -0.8488926 -0.6508511 0.0000000 -0.6508511 -0.8488926 0.0000000 0.0000000 0.0000000 -0.3096450 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.079 Solver_block: 160 / 160 - Time: 0.679 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.778 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:06:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:06:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.903796840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.903796840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.142778780000000 Atomic positions (fractional): 1 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 3 Cs 0.68441963895679 0.18441963895679 0.50000000000000 132.905 4 Cs 0.31558036104321 0.81558036104321 0.50000000000000 132.905 5 Cs 0.81558036104321 0.68441963895679 0.50000000000000 132.905 6 Cs 0.18441963895679 0.31558036104321 0.50000000000000 132.905 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.10600278319553 0.60600278319554 0.81319762031355 1.008 10 H 0.89399721680446 0.39399721680446 0.81319762031355 1.008 11 H 0.39399721680446 0.10600278319553 0.81319762031355 1.008 12 H 0.60600278319554 0.89399721680446 0.81319762031355 1.008 13 H 0.89399721680446 0.39399721680446 0.18680237968645 1.008 14 H 0.10600278319553 0.60600278319554 0.18680237968645 1.008 15 H 0.60600278319554 0.89399721680446 0.18680237968645 1.008 16 H 0.39399721680446 0.10600278319553 0.18680237968645 1.008 17 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 18 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.807593680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.807593680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.285557560000001 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 3 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 5 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 7 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 9 10 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 9 11 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 9 12 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 9 13 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 9 14 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 9 15 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 9 16 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 9 17 Cs 0.34220981947840 0.09220981947840 0.25000000000000 132.905 > 17 18 Cs 0.84220981947840 0.09220981947840 0.25000000000000 132.905 > 17 19 Cs 0.34220981947840 0.59220981947840 0.25000000000000 132.905 > 17 20 Cs 0.84220981947840 0.59220981947840 0.25000000000000 132.905 > 17 21 Cs 0.34220981947840 0.09220981947840 0.75000000000000 132.905 > 17 22 Cs 0.84220981947840 0.09220981947840 0.75000000000000 132.905 > 17 23 Cs 0.34220981947840 0.59220981947840 0.75000000000000 132.905 > 17 24 Cs 0.84220981947840 0.59220981947840 0.75000000000000 132.905 > 17 25 Cs 0.15779018052160 0.40779018052160 0.25000000000000 132.905 > 25 26 Cs 0.65779018052160 0.40779018052160 0.25000000000000 132.905 > 25 27 Cs 0.15779018052160 0.90779018052160 0.25000000000000 132.905 > 25 28 Cs 0.65779018052160 0.90779018052160 0.25000000000000 132.905 > 25 29 Cs 0.15779018052160 0.40779018052160 0.75000000000000 132.905 > 25 30 Cs 0.65779018052160 0.40779018052160 0.75000000000000 132.905 > 25 31 Cs 0.15779018052160 0.90779018052160 0.75000000000000 132.905 > 25 32 Cs 0.65779018052160 0.90779018052160 0.75000000000000 132.905 > 25 33 Cs 0.40779018052160 0.34220981947840 0.25000000000000 132.905 > 33 34 Cs 0.90779018052160 0.34220981947840 0.25000000000000 132.905 > 33 35 Cs 0.40779018052160 0.84220981947840 0.25000000000000 132.905 > 33 36 Cs 0.90779018052160 0.84220981947840 0.25000000000000 132.905 > 33 37 Cs 0.40779018052160 0.34220981947840 0.75000000000000 132.905 > 33 38 Cs 0.90779018052160 0.34220981947840 0.75000000000000 132.905 > 33 39 Cs 0.40779018052160 0.84220981947840 0.75000000000000 132.905 > 33 40 Cs 0.90779018052160 0.84220981947840 0.75000000000000 132.905 > 33 41 Cs 0.09220981947840 0.15779018052160 0.25000000000000 132.905 > 41 42 Cs 0.59220981947840 0.15779018052160 0.25000000000000 132.905 > 41 43 Cs 0.09220981947840 0.65779018052160 0.25000000000000 132.905 > 41 44 Cs 0.59220981947840 0.65779018052160 0.25000000000000 132.905 > 41 45 Cs 0.09220981947840 0.15779018052160 0.75000000000000 132.905 > 41 46 Cs 0.59220981947840 0.15779018052160 0.75000000000000 132.905 > 41 47 Cs 0.09220981947840 0.65779018052160 0.75000000000000 132.905 > 41 48 Cs 0.59220981947840 0.65779018052160 0.75000000000000 132.905 > 41 49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 57 65 H 0.05300139159777 0.30300139159777 0.40659881015677 1.008 > 65 66 H 0.55300139159777 0.30300139159777 0.40659881015677 1.008 > 65 67 H 0.05300139159777 0.80300139159777 0.40659881015677 1.008 > 65 68 H 0.55300139159777 0.80300139159777 0.40659881015677 1.008 > 65 69 H 0.05300139159777 0.30300139159777 0.90659881015677 1.008 > 65 70 H 0.55300139159777 0.30300139159777 0.90659881015677 1.008 > 65 71 H 0.05300139159777 0.80300139159777 0.90659881015677 1.008 > 65 72 H 0.55300139159777 0.80300139159777 0.90659881015677 1.008 > 65 73 H 0.44699860840223 0.19699860840223 0.40659881015677 1.008 > 73 74 H 0.94699860840223 0.19699860840223 0.40659881015677 1.008 > 73 75 H 0.44699860840223 0.69699860840223 0.40659881015677 1.008 > 73 76 H 0.94699860840223 0.69699860840223 0.40659881015677 1.008 > 73 77 H 0.44699860840223 0.19699860840223 0.90659881015677 1.008 > 73 78 H 0.94699860840223 0.19699860840223 0.90659881015677 1.008 > 73 79 H 0.44699860840223 0.69699860840223 0.90659881015677 1.008 > 73 80 H 0.94699860840223 0.69699860840223 0.90659881015677 1.008 > 73 81 H 0.19699860840223 0.05300139159777 0.40659881015677 1.008 > 81 82 H 0.69699860840223 0.05300139159777 0.40659881015677 1.008 > 81 83 H 0.19699860840223 0.55300139159777 0.40659881015677 1.008 > 81 84 H 0.69699860840223 0.55300139159777 0.40659881015677 1.008 > 81 85 H 0.19699860840223 0.05300139159777 0.90659881015677 1.008 > 81 86 H 0.69699860840223 0.05300139159777 0.90659881015677 1.008 > 81 87 H 0.19699860840223 0.55300139159777 0.90659881015677 1.008 > 81 88 H 0.69699860840223 0.55300139159777 0.90659881015677 1.008 > 81 89 H 0.30300139159777 0.44699860840223 0.40659881015677 1.008 > 89 90 H 0.80300139159777 0.44699860840223 0.40659881015677 1.008 > 89 91 H 0.30300139159777 0.94699860840223 0.40659881015677 1.008 > 89 92 H 0.80300139159777 0.94699860840223 0.40659881015677 1.008 > 89 93 H 0.30300139159777 0.44699860840223 0.90659881015677 1.008 > 89 94 H 0.80300139159777 0.44699860840223 0.90659881015677 1.008 > 89 95 H 0.30300139159777 0.94699860840223 0.90659881015677 1.008 > 89 96 H 0.80300139159777 0.94699860840223 0.90659881015677 1.008 > 89 97 H 0.44699860840223 0.19699860840223 0.09340118984323 1.008 > 97 98 H 0.94699860840223 0.19699860840223 0.09340118984323 1.008 > 97 99 H 0.44699860840223 0.69699860840223 0.09340118984323 1.008 > 97 100 H 0.94699860840223 0.69699860840223 0.09340118984323 1.008 > 97 101 H 0.44699860840223 0.19699860840223 0.59340118984323 1.008 > 97 102 H 0.94699860840223 0.19699860840223 0.59340118984323 1.008 > 97 103 H 0.44699860840223 0.69699860840223 0.59340118984323 1.008 > 97 104 H 0.94699860840223 0.69699860840223 0.59340118984323 1.008 > 97 105 H 0.05300139159777 0.30300139159777 0.09340118984323 1.008 > 105 106 H 0.55300139159777 0.30300139159777 0.09340118984323 1.008 > 105 107 H 0.05300139159777 0.80300139159777 0.09340118984323 1.008 > 105 108 H 0.55300139159777 0.80300139159777 0.09340118984323 1.008 > 105 109 H 0.05300139159777 0.30300139159777 0.59340118984323 1.008 > 105 110 H 0.55300139159777 0.30300139159777 0.59340118984323 1.008 > 105 111 H 0.05300139159777 0.80300139159777 0.59340118984323 1.008 > 105 112 H 0.55300139159777 0.80300139159777 0.59340118984323 1.008 > 105 113 H 0.30300139159777 0.44699860840223 0.09340118984323 1.008 > 113 114 H 0.80300139159777 0.44699860840223 0.09340118984323 1.008 > 113 115 H 0.30300139159777 0.94699860840223 0.09340118984323 1.008 > 113 116 H 0.80300139159777 0.94699860840223 0.09340118984323 1.008 > 113 117 H 0.30300139159777 0.44699860840223 0.59340118984323 1.008 > 113 118 H 0.80300139159777 0.44699860840223 0.59340118984323 1.008 > 113 119 H 0.30300139159777 0.94699860840223 0.59340118984323 1.008 > 113 120 H 0.80300139159777 0.94699860840223 0.59340118984323 1.008 > 113 121 H 0.19699860840223 0.05300139159777 0.09340118984323 1.008 > 121 122 H 0.69699860840223 0.05300139159777 0.09340118984323 1.008 > 121 123 H 0.19699860840223 0.55300139159777 0.09340118984323 1.008 > 121 124 H 0.69699860840223 0.55300139159777 0.09340118984323 1.008 > 121 125 H 0.19699860840223 0.05300139159777 0.59340118984323 1.008 > 121 126 H 0.69699860840223 0.05300139159777 0.59340118984323 1.008 > 121 127 H 0.19699860840223 0.55300139159777 0.59340118984323 1.008 > 121 128 H 0.69699860840223 0.55300139159777 0.59340118984323 1.008 > 121 129 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 129 130 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 129 131 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 129 132 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 129 133 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 129 134 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 129 135 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 129 136 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 129 137 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 137 138 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 137 139 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 137 140 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 137 141 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 137 142 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 137 143 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 137 144 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6633917 0.0000000 0.0000000 0.0000000 3.6633917 0.0000000 0.0000000 0.0000000 3.8291872 -------------------------- Born effective charges -------------------------- 1 Cs 1.3020228 -0.0410361 0.0000000 0.0410361 1.3020228 0.0000000 0.0000000 0.0000000 1.1920464 2 Cs 1.3020228 0.0410361 0.0000000 -0.0410361 1.3020228 0.0000000 0.0000000 0.0000000 1.1920464 3 Cs 1.1299804 0.0569797 0.0000000 0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 4 Cs 1.1299804 0.0569797 0.0000000 0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 5 Cs 1.1299804 -0.0569797 0.0000000 -0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 6 Cs 1.1299804 -0.0569797 0.0000000 -0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 7 H -1.0970062 0.0782937 0.0000000 -0.0782937 -1.0970062 0.0000000 0.0000000 0.0000000 -1.0777807 8 H -1.0970062 -0.0782937 0.0000000 0.0782937 -1.0970062 0.0000000 0.0000000 0.0000000 -1.0777807 9 H -0.4040212 -0.1160081 0.4024294 -0.1160081 -0.4040212 0.4024294 0.4324812 0.4324812 -0.5911575 10 H -0.4040212 -0.1160081 -0.4024294 -0.1160081 -0.4040212 -0.4024294 -0.4324812 -0.4324812 -0.5911575 11 H -0.4040212 0.1160081 -0.4024294 0.1160081 -0.4040212 0.4024294 -0.4324812 0.4324812 -0.5911575 12 H -0.4040212 0.1160081 0.4024294 0.1160081 -0.4040212 -0.4024294 0.4324812 -0.4324812 -0.5911575 13 H -0.4040212 -0.1160081 0.4024294 -0.1160081 -0.4040212 0.4024294 0.4324812 0.4324812 -0.5911575 14 H -0.4040212 -0.1160081 -0.4024294 -0.1160081 -0.4040212 -0.4024294 -0.4324812 -0.4324812 -0.5911575 15 H -0.4040212 0.1160081 -0.4024294 0.1160081 -0.4040212 0.4024294 -0.4324812 0.4324812 -0.5911575 16 H -0.4040212 0.1160081 0.4024294 0.1160081 -0.4040212 -0.4024294 0.4324812 -0.4324812 -0.5911575 17 Pd -0.8488926 0.6508511 0.0000000 0.6508511 -0.8488926 0.0000000 0.0000000 0.0000000 -0.3096450 18 Pd -0.8488926 -0.6508511 0.0000000 -0.6508511 -0.8488926 0.0000000 0.0000000 0.0000000 -0.3096450 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000005 (zxz) -0.00000005 (zxz) -0.00000005 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xy) -0.00000002 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:06:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:06:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.903796840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.903796840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.142778780000000 Atomic positions (fractional): 1 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 3 Cs 0.68441963895679 0.18441963895679 0.50000000000000 132.905 4 Cs 0.31558036104321 0.81558036104321 0.50000000000000 132.905 5 Cs 0.81558036104321 0.68441963895679 0.50000000000000 132.905 6 Cs 0.18441963895679 0.31558036104321 0.50000000000000 132.905 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.10600278319553 0.60600278319554 0.81319762031355 1.008 10 H 0.89399721680446 0.39399721680446 0.81319762031355 1.008 11 H 0.39399721680446 0.10600278319553 0.81319762031355 1.008 12 H 0.60600278319554 0.89399721680446 0.81319762031355 1.008 13 H 0.89399721680446 0.39399721680446 0.18680237968645 1.008 14 H 0.10600278319553 0.60600278319554 0.18680237968645 1.008 15 H 0.60600278319554 0.89399721680446 0.18680237968645 1.008 16 H 0.39399721680446 0.10600278319553 0.18680237968645 1.008 17 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 18 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.807593680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.807593680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.285557560000001 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 3 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 5 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 7 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 9 10 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 9 11 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 9 12 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 9 13 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 9 14 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 9 15 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 9 16 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 9 17 Cs 0.34220981947840 0.09220981947840 0.25000000000000 132.905 > 17 18 Cs 0.84220981947840 0.09220981947840 0.25000000000000 132.905 > 17 19 Cs 0.34220981947840 0.59220981947840 0.25000000000000 132.905 > 17 20 Cs 0.84220981947840 0.59220981947840 0.25000000000000 132.905 > 17 21 Cs 0.34220981947840 0.09220981947840 0.75000000000000 132.905 > 17 22 Cs 0.84220981947840 0.09220981947840 0.75000000000000 132.905 > 17 23 Cs 0.34220981947840 0.59220981947840 0.75000000000000 132.905 > 17 24 Cs 0.84220981947840 0.59220981947840 0.75000000000000 132.905 > 17 25 Cs 0.15779018052160 0.40779018052160 0.25000000000000 132.905 > 25 26 Cs 0.65779018052160 0.40779018052160 0.25000000000000 132.905 > 25 27 Cs 0.15779018052160 0.90779018052160 0.25000000000000 132.905 > 25 28 Cs 0.65779018052160 0.90779018052160 0.25000000000000 132.905 > 25 29 Cs 0.15779018052160 0.40779018052160 0.75000000000000 132.905 > 25 30 Cs 0.65779018052160 0.40779018052160 0.75000000000000 132.905 > 25 31 Cs 0.15779018052160 0.90779018052160 0.75000000000000 132.905 > 25 32 Cs 0.65779018052160 0.90779018052160 0.75000000000000 132.905 > 25 33 Cs 0.40779018052160 0.34220981947840 0.25000000000000 132.905 > 33 34 Cs 0.90779018052160 0.34220981947840 0.25000000000000 132.905 > 33 35 Cs 0.40779018052160 0.84220981947840 0.25000000000000 132.905 > 33 36 Cs 0.90779018052160 0.84220981947840 0.25000000000000 132.905 > 33 37 Cs 0.40779018052160 0.34220981947840 0.75000000000000 132.905 > 33 38 Cs 0.90779018052160 0.34220981947840 0.75000000000000 132.905 > 33 39 Cs 0.40779018052160 0.84220981947840 0.75000000000000 132.905 > 33 40 Cs 0.90779018052160 0.84220981947840 0.75000000000000 132.905 > 33 41 Cs 0.09220981947840 0.15779018052160 0.25000000000000 132.905 > 41 42 Cs 0.59220981947840 0.15779018052160 0.25000000000000 132.905 > 41 43 Cs 0.09220981947840 0.65779018052160 0.25000000000000 132.905 > 41 44 Cs 0.59220981947840 0.65779018052160 0.25000000000000 132.905 > 41 45 Cs 0.09220981947840 0.15779018052160 0.75000000000000 132.905 > 41 46 Cs 0.59220981947840 0.15779018052160 0.75000000000000 132.905 > 41 47 Cs 0.09220981947840 0.65779018052160 0.75000000000000 132.905 > 41 48 Cs 0.59220981947840 0.65779018052160 0.75000000000000 132.905 > 41 49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 57 65 H 0.05300139159777 0.30300139159777 0.40659881015677 1.008 > 65 66 H 0.55300139159777 0.30300139159777 0.40659881015677 1.008 > 65 67 H 0.05300139159777 0.80300139159777 0.40659881015677 1.008 > 65 68 H 0.55300139159777 0.80300139159777 0.40659881015677 1.008 > 65 69 H 0.05300139159777 0.30300139159777 0.90659881015677 1.008 > 65 70 H 0.55300139159777 0.30300139159777 0.90659881015677 1.008 > 65 71 H 0.05300139159777 0.80300139159777 0.90659881015677 1.008 > 65 72 H 0.55300139159777 0.80300139159777 0.90659881015677 1.008 > 65 73 H 0.44699860840223 0.19699860840223 0.40659881015677 1.008 > 73 74 H 0.94699860840223 0.19699860840223 0.40659881015677 1.008 > 73 75 H 0.44699860840223 0.69699860840223 0.40659881015677 1.008 > 73 76 H 0.94699860840223 0.69699860840223 0.40659881015677 1.008 > 73 77 H 0.44699860840223 0.19699860840223 0.90659881015677 1.008 > 73 78 H 0.94699860840223 0.19699860840223 0.90659881015677 1.008 > 73 79 H 0.44699860840223 0.69699860840223 0.90659881015677 1.008 > 73 80 H 0.94699860840223 0.69699860840223 0.90659881015677 1.008 > 73 81 H 0.19699860840223 0.05300139159777 0.40659881015677 1.008 > 81 82 H 0.69699860840223 0.05300139159777 0.40659881015677 1.008 > 81 83 H 0.19699860840223 0.55300139159777 0.40659881015677 1.008 > 81 84 H 0.69699860840223 0.55300139159777 0.40659881015677 1.008 > 81 85 H 0.19699860840223 0.05300139159777 0.90659881015677 1.008 > 81 86 H 0.69699860840223 0.05300139159777 0.90659881015677 1.008 > 81 87 H 0.19699860840223 0.55300139159777 0.90659881015677 1.008 > 81 88 H 0.69699860840223 0.55300139159777 0.90659881015677 1.008 > 81 89 H 0.30300139159777 0.44699860840223 0.40659881015677 1.008 > 89 90 H 0.80300139159777 0.44699860840223 0.40659881015677 1.008 > 89 91 H 0.30300139159777 0.94699860840223 0.40659881015677 1.008 > 89 92 H 0.80300139159777 0.94699860840223 0.40659881015677 1.008 > 89 93 H 0.30300139159777 0.44699860840223 0.90659881015677 1.008 > 89 94 H 0.80300139159777 0.44699860840223 0.90659881015677 1.008 > 89 95 H 0.30300139159777 0.94699860840223 0.90659881015677 1.008 > 89 96 H 0.80300139159777 0.94699860840223 0.90659881015677 1.008 > 89 97 H 0.44699860840223 0.19699860840223 0.09340118984323 1.008 > 97 98 H 0.94699860840223 0.19699860840223 0.09340118984323 1.008 > 97 99 H 0.44699860840223 0.69699860840223 0.09340118984323 1.008 > 97 100 H 0.94699860840223 0.69699860840223 0.09340118984323 1.008 > 97 101 H 0.44699860840223 0.19699860840223 0.59340118984323 1.008 > 97 102 H 0.94699860840223 0.19699860840223 0.59340118984323 1.008 > 97 103 H 0.44699860840223 0.69699860840223 0.59340118984323 1.008 > 97 104 H 0.94699860840223 0.69699860840223 0.59340118984323 1.008 > 97 105 H 0.05300139159777 0.30300139159777 0.09340118984323 1.008 > 105 106 H 0.55300139159777 0.30300139159777 0.09340118984323 1.008 > 105 107 H 0.05300139159777 0.80300139159777 0.09340118984323 1.008 > 105 108 H 0.55300139159777 0.80300139159777 0.09340118984323 1.008 > 105 109 H 0.05300139159777 0.30300139159777 0.59340118984323 1.008 > 105 110 H 0.55300139159777 0.30300139159777 0.59340118984323 1.008 > 105 111 H 0.05300139159777 0.80300139159777 0.59340118984323 1.008 > 105 112 H 0.55300139159777 0.80300139159777 0.59340118984323 1.008 > 105 113 H 0.30300139159777 0.44699860840223 0.09340118984323 1.008 > 113 114 H 0.80300139159777 0.44699860840223 0.09340118984323 1.008 > 113 115 H 0.30300139159777 0.94699860840223 0.09340118984323 1.008 > 113 116 H 0.80300139159777 0.94699860840223 0.09340118984323 1.008 > 113 117 H 0.30300139159777 0.44699860840223 0.59340118984323 1.008 > 113 118 H 0.80300139159777 0.44699860840223 0.59340118984323 1.008 > 113 119 H 0.30300139159777 0.94699860840223 0.59340118984323 1.008 > 113 120 H 0.80300139159777 0.94699860840223 0.59340118984323 1.008 > 113 121 H 0.19699860840223 0.05300139159777 0.09340118984323 1.008 > 121 122 H 0.69699860840223 0.05300139159777 0.09340118984323 1.008 > 121 123 H 0.19699860840223 0.55300139159777 0.09340118984323 1.008 > 121 124 H 0.69699860840223 0.55300139159777 0.09340118984323 1.008 > 121 125 H 0.19699860840223 0.05300139159777 0.59340118984323 1.008 > 121 126 H 0.69699860840223 0.05300139159777 0.59340118984323 1.008 > 121 127 H 0.19699860840223 0.55300139159777 0.59340118984323 1.008 > 121 128 H 0.69699860840223 0.55300139159777 0.59340118984323 1.008 > 121 129 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 129 130 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 129 131 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 129 132 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 129 133 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 129 134 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 129 135 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 129 136 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 129 137 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 137 138 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 137 139 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 137 140 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 137 141 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 137 142 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 137 143 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 137 144 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6633917 0.0000000 0.0000000 0.0000000 3.6633917 0.0000000 0.0000000 0.0000000 3.8291872 -------------------------- Born effective charges -------------------------- 1 Cs 1.3020228 -0.0410361 0.0000000 0.0410361 1.3020228 0.0000000 0.0000000 0.0000000 1.1920464 2 Cs 1.3020228 0.0410361 0.0000000 -0.0410361 1.3020228 0.0000000 0.0000000 0.0000000 1.1920464 3 Cs 1.1299804 0.0569797 0.0000000 0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 4 Cs 1.1299804 0.0569797 0.0000000 0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 5 Cs 1.1299804 -0.0569797 0.0000000 -0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 6 Cs 1.1299804 -0.0569797 0.0000000 -0.0569797 1.1299804 0.0000000 0.0000000 0.0000000 1.2800047 7 H -1.0970062 0.0782937 0.0000000 -0.0782937 -1.0970062 0.0000000 0.0000000 0.0000000 -1.0777807 8 H -1.0970062 -0.0782937 0.0000000 0.0782937 -1.0970062 0.0000000 0.0000000 0.0000000 -1.0777807 9 H -0.4040212 -0.1160081 0.4024294 -0.1160081 -0.4040212 0.4024294 0.4324812 0.4324812 -0.5911575 10 H -0.4040212 -0.1160081 -0.4024294 -0.1160081 -0.4040212 -0.4024294 -0.4324812 -0.4324812 -0.5911575 11 H -0.4040212 0.1160081 -0.4024294 0.1160081 -0.4040212 0.4024294 -0.4324812 0.4324812 -0.5911575 12 H -0.4040212 0.1160081 0.4024294 0.1160081 -0.4040212 -0.4024294 0.4324812 -0.4324812 -0.5911575 13 H -0.4040212 -0.1160081 0.4024294 -0.1160081 -0.4040212 0.4024294 0.4324812 0.4324812 -0.5911575 14 H -0.4040212 -0.1160081 -0.4024294 -0.1160081 -0.4040212 -0.4024294 -0.4324812 -0.4324812 -0.5911575 15 H -0.4040212 0.1160081 -0.4024294 0.1160081 -0.4040212 0.4024294 -0.4324812 0.4324812 -0.5911575 16 H -0.4040212 0.1160081 0.4024294 0.1160081 -0.4040212 -0.4024294 0.4324812 -0.4324812 -0.5911575 17 Pd -0.8488926 0.6508511 0.0000000 0.6508511 -0.8488926 0.0000000 0.0000000 0.0000000 -0.3096450 18 Pd -0.8488926 -0.6508511 0.0000000 -0.6508511 -0.8488926 0.0000000 0.0000000 0.0000000 -0.3096450 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (zxz) -0.00000005 (zxz) -0.00000005 (zzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 8 ] 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: 0.57, Number of G-points: 323, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 9.265 ( 0.000 0.000 0.000) 0.000 9.265 ( 0.000 0.000 0.000) 0.000 9.289 ( 0.000 0.000 0.000) 0.000 9.289 ( 0.000 0.000 0.000) 0.000 10.454 ( 0.000 0.000 0.000) 0.000 11.125 ( 0.000 0.000 0.000) 0.000 12.194 ( 0.000 0.000 0.000) 0.000 13.249 ( 0.000 0.000 0.000) 0.000 19.287 ( 0.000 0.000 0.000) 0.000 19.287 ( 0.000 0.000 0.000) 0.000 20.940 ( 0.000 0.000 0.000) 0.000 20.940 ( 0.000 0.000 0.000) 0.000 21.296 ( 0.000 0.000 0.000) 0.000 21.304 ( 0.000 0.000 0.000) 0.000 21.307 ( 0.000 0.000 0.000) 0.000 21.307 ( 0.000 0.000 0.000) 0.000 21.315 ( 0.000 0.000 0.000) 0.000 21.359 ( 0.000 0.000 0.000) 0.000 21.580 ( 0.000 0.000 0.000) 0.000 21.631 ( 0.000 0.000 0.000) 0.000 22.954 ( 0.000 0.000 0.000) 0.000 22.954 ( 0.000 0.000 0.000) 0.000 46.485 ( 0.000 0.000 0.000) 0.000 46.724 ( 0.000 0.000 0.000) 0.000 46.862 ( 0.000 0.000 0.000) 0.000 46.862 ( 0.000 0.000 0.000) 0.000 56.202 ( 0.000 0.000 0.000) 0.000 56.202 ( 0.000 0.000 0.000) 0.000 56.519 ( 0.000 0.000 0.000) 0.000 56.537 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.124 ( 6.080 0.000 0.000) 6.080 0.335 ( 15.124 0.000 0.000) 15.124 0.468 ( 20.860 0.000 0.000) 20.860 0.792 ( -5.719 0.000 0.000) 5.719 0.866 ( 1.512 0.000 0.000) 1.512 0.886 ( 2.781 0.000 0.000) 2.781 0.896 ( -0.896 0.000 0.000) 0.896 1.014 ( 1.569 0.000 0.000) 1.569 1.161 ( 0.355 0.000 0.000) 0.355 1.177 ( -1.041 0.000 0.000) 1.041 1.556 ( 1.530 0.000 0.000) 1.530 1.565 ( -5.352 0.000 0.000) 5.352 1.677 ( -0.361 0.000 0.000) 0.361 1.696 ( 3.716 0.000 0.000) 3.716 1.801 ( -0.711 0.000 0.000) 0.711 1.932 ( 8.295 0.000 0.000) 8.295 1.985 ( -1.953 0.000 0.000) 1.953 2.225 ( 0.815 0.000 0.000) 0.815 2.288 ( -4.528 0.000 0.000) 4.528 2.363 ( -1.977 0.000 0.000) 1.977 2.536 ( 0.374 0.000 0.000) 0.374 2.595 ( -0.460 0.000 0.000) 0.460 2.738 ( 3.895 0.000 0.000) 3.895 3.069 ( -1.905 0.000 0.000) 1.905 9.237 ( -3.059 0.000 0.000) 3.059 9.250 ( -3.360 0.000 0.000) 3.360 9.268 ( 0.232 0.000 0.000) 0.232 9.280 ( -0.182 0.000 0.000) 0.182 10.418 ( -2.795 0.000 0.000) 2.795 11.002 ( -10.956 0.000 0.000) 10.956 12.288 ( 8.591 0.000 0.000) 8.591 13.200 ( -4.669 0.000 0.000) 4.669 19.580 ( 26.539 0.000 0.000) 26.539 20.566 ( 12.329 0.000 0.000) 12.329 20.941 ( -0.338 0.000 0.000) 0.338 20.944 ( 0.369 0.000 0.000) 0.369 21.292 ( -0.933 0.000 0.000) 0.933 21.299 ( -0.478 0.000 0.000) 0.478 21.302 ( 0.557 0.000 0.000) 0.557 21.342 ( 1.896 0.000 0.000) 1.896 21.357 ( -0.226 0.000 0.000) 0.226 21.586 ( 0.542 0.000 0.000) 0.542 21.631 ( -0.098 0.000 0.000) 0.098 22.022 ( 2.246 0.000 0.000) 2.246 22.889 ( -6.162 0.000 0.000) 6.162 22.964 ( -17.729 0.000 0.000) 17.729 46.507 ( 1.988 0.000 0.000) 1.988 46.714 ( -0.963 0.000 0.000) 0.963 46.920 ( 5.351 0.000 0.000) 5.351 47.601 ( -4.538 0.000 0.000) 4.538 56.202 ( -0.046 0.000 0.000) 0.046 56.202 ( -0.037 0.000 0.000) 0.037 56.519 ( -0.009 0.000 0.000) 0.009 56.534 ( -0.295 0.000 0.000) 0.295 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 7.485 0.000 0.000) 7.485 0.618 ( 11.176 0.000 0.000) 11.176 0.634 ( -8.758 0.000 0.000) 8.758 0.832 ( 11.813 0.000 0.000) 11.813 0.864 ( -2.187 0.000 0.000) 2.187 0.908 ( 2.325 0.000 0.000) 2.325 0.965 ( 4.471 0.000 0.000) 4.471 1.064 ( 3.255 0.000 0.000) 3.255 1.137 ( -2.800 0.000 0.000) 2.800 1.182 ( 1.496 0.000 0.000) 1.496 1.469 ( -2.270 0.000 0.000) 2.270 1.595 ( 2.032 0.000 0.000) 2.032 1.664 ( -0.967 0.000 0.000) 0.967 1.730 ( -2.846 0.000 0.000) 2.846 1.804 ( 1.178 0.000 0.000) 1.178 1.907 ( -4.432 0.000 0.000) 4.432 2.106 ( 7.620 0.000 0.000) 7.620 2.218 ( -1.010 0.000 0.000) 1.010 2.238 ( 0.195 0.000 0.000) 0.195 2.320 ( -2.552 0.000 0.000) 2.552 2.547 ( 0.687 0.000 0.000) 0.687 2.581 ( -0.778 0.000 0.000) 0.778 2.826 ( 4.379 0.000 0.000) 4.379 3.010 ( -3.641 0.000 0.000) 3.641 9.163 ( -3.173 0.000 0.000) 3.173 9.171 ( -3.474 0.000 0.000) 3.474 9.274 ( 0.277 0.000 0.000) 0.277 9.279 ( 0.020 0.000 0.000) 0.020 10.379 ( 0.321 0.000 0.000) 0.321 10.719 ( -14.163 0.000 0.000) 14.163 12.527 ( 13.246 0.000 0.000) 13.246 13.051 ( -9.384 0.000 0.000) 9.384 20.306 ( 38.594 0.000 0.000) 38.594 20.865 ( 12.469 0.000 0.000) 12.469 20.935 ( 0.882 0.000 0.000) 0.882 20.960 ( 1.544 0.000 0.000) 1.544 21.266 ( -1.629 0.000 0.000) 1.629 21.283 ( -1.131 0.000 0.000) 1.131 21.317 ( 0.843 0.000 0.000) 0.843 21.349 ( -0.525 0.000 0.000) 0.525 21.394 ( 3.545 0.000 0.000) 3.545 21.601 ( 0.776 0.000 0.000) 0.776 21.626 ( -0.326 0.000 0.000) 0.326 22.065 ( -2.542 0.000 0.000) 2.542 22.477 ( -22.576 0.000 0.000) 22.576 22.698 ( -11.616 0.000 0.000) 11.616 46.563 ( 3.076 0.000 0.000) 3.076 46.682 ( -2.050 0.000 0.000) 2.050 47.074 ( 8.864 0.000 0.000) 8.864 47.465 ( -8.039 0.000 0.000) 8.039 56.201 ( -0.040 0.000 0.000) 0.040 56.201 ( -0.044 0.000 0.000) 0.044 56.519 ( 0.025 0.000 0.000) 0.025 56.527 ( -0.340 0.000 0.000) 0.340 ======================= Grid point 3 (4/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -9.068 0.000 0.000) 9.068 0.442 ( 9.068 0.000 0.000) 9.068 0.790 ( -5.240 0.000 0.000) 5.240 0.790 ( 5.240 0.000 0.000) 5.240 0.942 ( -0.122 0.000 0.000) 0.122 0.942 ( 0.122 0.000 0.000) 0.122 1.061 ( -4.300 0.000 0.000) 4.300 1.061 ( 4.300 0.000 0.000) 4.300 1.152 ( -4.427 0.000 0.000) 4.427 1.152 ( 4.427 0.000 0.000) 4.427 1.563 ( -9.899 0.000 0.000) 9.899 1.563 ( 9.899 0.000 0.000) 9.899 1.636 ( -1.674 0.000 0.000) 1.674 1.636 ( 1.674 0.000 0.000) 1.674 1.843 ( -2.286 0.000 0.000) 2.286 1.843 ( 2.286 0.000 0.000) 2.286 2.223 ( -0.375 0.000 0.000) 0.375 2.223 ( 0.375 0.000 0.000) 0.375 2.246 ( -3.670 0.000 0.000) 3.670 2.246 ( 3.670 0.000 0.000) 3.670 2.564 ( -0.851 0.000 0.000) 0.851 2.564 ( 0.851 0.000 0.000) 0.851 2.921 ( -4.543 0.000 0.000) 4.543 2.921 ( 4.543 0.000 0.000) 4.543 9.128 ( -0.217 0.000 0.000) 0.217 9.128 ( 0.217 0.000 0.000) 0.217 9.278 ( -0.130 0.000 0.000) 0.130 9.278 ( 0.130 0.000 0.000) 0.130 10.469 ( -8.475 0.000 0.000) 8.475 10.469 ( 8.475 0.000 0.000) 8.475 12.812 ( -12.976 0.000 0.000) 12.976 12.812 ( 12.976 0.000 0.000) 12.976 20.870 ( -7.368 0.000 0.000) 7.368 20.870 ( 7.368 0.000 0.000) 7.368 21.051 ( -2.428 0.000 0.000) 2.428 21.051 ( 2.428 0.000 0.000) 2.428 21.243 ( -1.568 0.000 0.000) 1.568 21.243 ( 1.568 0.000 0.000) 1.568 21.335 ( -0.792 0.000 0.000) 0.792 21.335 ( 0.792 0.000 0.000) 0.792 21.616 ( -0.633 0.000 0.000) 0.633 21.616 ( 0.633 0.000 0.000) 0.633 21.623 ( -24.323 0.000 0.000) 24.323 21.623 ( 24.323 0.000 0.000) 24.323 22.440 ( -10.987 0.000 0.000) 10.987 22.440 ( 10.987 0.000 0.000) 10.987 46.628 ( -2.963 0.000 0.000) 2.963 46.628 ( 2.963 0.000 0.000) 2.963 47.274 ( -9.695 0.000 0.000) 9.695 47.274 ( 9.695 0.000 0.000) 9.695 56.200 ( -0.008 0.000 0.000) 0.008 56.200 ( 0.008 0.000 0.000) 0.008 56.521 ( -0.174 0.000 0.000) 0.174 56.521 ( 0.174 0.000 0.000) 0.174 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.153 ( 2.815 2.815 0.000) 3.980 0.318 ( 6.730 6.730 0.000) 9.518 0.728 ( 15.349 15.349 0.000) 21.707 0.745 ( -4.914 -4.914 0.000) 6.950 0.818 ( -1.584 -1.584 0.000) 2.240 0.901 ( 2.143 2.143 0.000) 3.030 0.978 ( -0.226 -0.226 0.000) 0.319 0.980 ( 3.243 3.243 0.000) 4.586 1.170 ( -0.853 -0.853 0.000) 1.207 1.185 ( 1.507 1.507 0.000) 2.131 1.567 ( -2.670 -2.670 0.000) 3.775 1.570 ( 1.246 1.246 0.000) 1.763 1.641 ( -0.614 -0.614 0.000) 0.869 1.674 ( -0.293 -0.293 0.000) 0.415 1.771 ( -1.807 -1.807 0.000) 2.555 2.006 ( 2.223 2.223 0.000) 3.144 2.037 ( 0.456 0.456 0.000) 0.645 2.108 ( 1.746 1.746 0.000) 2.470 2.301 ( -3.148 -3.148 0.000) 4.451 2.415 ( 0.999 0.999 0.000) 1.413 2.539 ( 0.307 0.307 0.000) 0.434 2.590 ( -0.418 -0.418 0.000) 0.591 2.763 ( 3.103 3.103 0.000) 4.388 3.055 ( -1.408 -1.408 0.000) 1.992 9.210 ( -2.897 -2.897 0.000) 4.097 9.218 ( -2.997 -2.997 0.000) 4.238 9.263 ( -0.160 -0.160 0.000) 0.227 9.270 ( -0.276 -0.276 0.000) 0.391 10.361 ( -4.174 -4.174 0.000) 5.903 10.878 ( -10.939 -10.939 0.000) 15.471 12.370 ( 7.444 7.444 0.000) 10.528 13.158 ( -3.997 -3.997 0.000) 5.653 19.437 ( 5.430 5.430 0.000) 7.679 20.910 ( -1.980 -1.980 0.000) 2.800 20.950 ( 8.861 8.861 0.000) 12.531 20.972 ( 9.815 9.815 0.000) 13.880 21.273 ( -2.962 -2.962 0.000) 4.188 21.294 ( -0.412 -0.412 0.000) 0.583 21.307 ( 0.495 0.495 0.000) 0.700 21.327 ( 1.534 1.534 0.000) 2.169 21.355 ( -0.183 -0.183 0.000) 0.259 21.592 ( 0.509 0.509 0.000) 0.719 21.630 ( -0.043 -0.043 0.000) 0.061 22.156 ( 9.353 9.353 0.000) 13.227 22.383 ( -23.892 -23.892 0.000) 33.789 23.231 ( 2.862 2.862 0.000) 4.047 46.527 ( 1.757 1.757 0.000) 2.485 46.705 ( -0.799 -0.799 0.000) 1.130 46.925 ( 2.540 2.540 0.000) 3.592 47.558 ( -4.691 -4.691 0.000) 6.634 56.201 ( -0.052 -0.052 0.000) 0.073 56.202 ( -0.027 -0.027 0.000) 0.038 56.517 ( -0.103 -0.103 0.000) 0.145 56.545 ( 0.246 0.246 0.000) 0.348 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 6.299 -1.198 0.000) 6.412 0.531 ( 10.587 -3.166 0.000) 11.051 0.597 ( -8.453 -3.615 0.000) 9.193 0.784 ( -2.219 -3.781 0.000) 4.384 0.973 ( 4.230 1.012 0.000) 4.350 0.984 ( 3.303 4.381 0.000) 5.487 0.993 ( 6.160 7.869 0.000) 9.993 1.066 ( 3.998 1.715 0.000) 4.351 1.135 ( -2.545 -0.359 0.000) 2.570 1.221 ( 0.983 3.058 0.000) 3.213 1.490 ( -0.505 2.092 0.000) 2.152 1.603 ( 1.739 0.678 0.000) 1.867 1.663 ( -0.848 -0.109 0.000) 0.855 1.672 ( 1.284 -5.785 0.000) 5.926 1.743 ( -0.813 -4.233 0.000) 4.311 1.899 ( -7.587 1.600 0.000) 7.754 2.107 ( 2.905 -5.299 0.000) 6.043 2.176 ( 0.588 3.422 0.000) 3.473 2.269 ( 2.245 1.806 0.000) 2.881 2.394 ( -2.080 2.197 0.000) 3.025 2.549 ( 0.578 0.130 0.000) 0.593 2.578 ( -0.693 -0.291 0.000) 0.752 2.847 ( 4.300 2.375 0.000) 4.913 3.009 ( -2.900 0.041 0.000) 2.900 9.138 ( -3.121 -2.363 0.000) 3.915 9.144 ( -3.327 -2.492 0.000) 4.157 9.264 ( 0.165 -0.679 0.000) 0.699 9.268 ( -0.033 -0.727 0.000) 0.727 10.294 ( -0.984 -7.054 0.000) 7.122 10.598 ( -13.868 -10.622 0.000) 17.468 12.578 ( 11.476 4.537 0.000) 12.340 13.030 ( -8.078 -2.023 0.000) 8.328 19.822 ( 27.210 -22.815 0.000) 35.510 20.827 ( -8.045 -11.175 0.000) 13.769 20.970 ( 0.638 0.294 0.000) 0.702 21.118 ( -5.649 -1.355 0.000) 5.809 21.225 ( 1.892 0.408 0.000) 1.936 21.282 ( -0.785 -0.267 0.000) 0.830 21.321 ( 0.742 0.331 0.000) 0.813 21.349 ( -0.445 -0.060 0.000) 0.449 21.438 ( 8.146 5.921 0.000) 10.071 21.606 ( 0.713 0.413 0.000) 0.824 21.628 ( -0.241 0.096 0.000) 0.259 21.893 ( -18.985 -16.765 0.000) 25.328 22.436 ( 15.706 18.412 0.000) 24.201 23.127 ( -11.240 18.041 0.000) 21.256 46.575 ( 2.700 1.152 0.000) 2.936 46.679 ( -1.741 -0.325 0.000) 1.771 47.035 ( 7.405 -2.275 0.000) 7.747 47.412 ( -8.606 -5.120 0.000) 10.014 56.200 ( -0.028 -0.047 0.000) 0.054 56.201 ( -0.052 -0.023 0.000) 0.057 56.517 ( 0.181 -0.004 0.000) 0.181 56.540 ( -0.622 0.614 0.000) 0.874 ======================= Grid point 10 (7/50) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -8.716 -2.786 0.000) 9.151 0.411 ( 8.716 -2.786 0.000) 9.151 0.706 ( -5.671 -4.501 0.000) 7.240 0.706 ( 5.671 -4.501 0.000) 7.240 1.037 ( -1.513 5.124 0.000) 5.343 1.037 ( 1.513 5.124 0.000) 5.343 1.064 ( -4.055 0.279 0.000) 4.064 1.064 ( 4.055 0.279 0.000) 4.064 1.160 ( -5.057 0.934 0.000) 5.143 1.160 ( 5.057 0.934 0.000) 5.143 1.612 ( -8.118 3.992 0.000) 9.047 1.612 ( 8.118 3.992 0.000) 9.047 1.638 ( -1.482 0.198 0.000) 1.495 1.638 ( 1.482 0.198 0.000) 1.495 1.759 ( -3.469 -6.158 0.000) 7.068 1.759 ( 3.469 -6.158 0.000) 7.068 2.156 ( -1.780 -1.591 0.000) 2.388 2.156 ( 1.780 -1.591 0.000) 2.388 2.339 ( -3.170 2.716 0.000) 4.175 2.339 ( 3.170 2.716 0.000) 4.175 2.563 ( -0.738 -0.093 0.000) 0.744 2.563 ( 0.738 -0.093 0.000) 0.744 2.935 ( -3.981 1.630 0.000) 4.302 2.935 ( 3.981 1.630 0.000) 4.302 9.103 ( -0.174 -2.289 0.000) 2.296 9.103 ( 0.174 -2.289 0.000) 2.296 9.267 ( -0.123 -0.825 0.000) 0.834 9.267 ( 0.123 -0.825 0.000) 0.834 10.360 ( -7.617 -9.405 0.000) 12.102 10.360 ( 7.617 -9.405 0.000) 12.102 12.824 ( -11.220 1.027 0.000) 11.267 12.824 ( 11.220 1.027 0.000) 11.267 20.440 ( -27.758 -31.935 0.000) 42.313 20.440 ( 27.758 -31.935 0.000) 42.313 21.001 ( -2.888 -1.353 0.000) 3.189 21.001 ( 2.888 -1.353 0.000) 3.189 21.261 ( -1.218 0.322 0.000) 1.260 21.261 ( 1.218 0.322 0.000) 1.260 21.337 ( -0.688 0.125 0.000) 0.699 21.337 ( 0.688 0.125 0.000) 0.699 21.613 ( -8.940 -0.214 0.000) 8.943 21.613 ( 8.940 -0.214 0.000) 8.943 21.619 ( -0.549 0.266 0.000) 0.610 21.619 ( 0.549 0.266 0.000) 0.610 22.806 ( -17.903 24.168 0.000) 30.077 22.806 ( 17.903 24.168 0.000) 30.077 46.633 ( -2.568 0.380 0.000) 2.596 46.633 ( 2.568 0.380 0.000) 2.596 47.217 ( -9.377 -4.785 0.000) 10.527 47.217 ( 9.377 -4.785 0.000) 10.527 56.200 ( -0.026 -0.033 0.000) 0.042 56.200 ( 0.026 -0.033 0.000) 0.042 56.526 ( -0.607 0.284 0.000) 0.670 56.526 ( 0.607 0.284 0.000) 0.670 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 1.800 1.800 0.000) 2.545 0.484 ( -6.756 -6.756 0.000) 9.554 0.546 ( 3.903 3.903 0.000) 5.519 0.717 ( -2.887 -2.887 0.000) 4.083 1.013 ( 2.621 2.621 0.000) 3.707 1.027 ( 2.399 2.399 0.000) 3.393 1.116 ( -1.492 -1.492 0.000) 2.110 1.119 ( 2.359 2.359 0.000) 3.337 1.137 ( 3.578 3.578 0.000) 5.061 1.255 ( -1.581 -1.581 0.000) 2.236 1.568 ( -2.665 -2.665 0.000) 3.768 1.590 ( 8.157 8.157 0.000) 11.536 1.621 ( 0.998 0.998 0.000) 1.411 1.641 ( -4.730 -4.730 0.000) 6.689 1.657 ( -0.485 -0.485 0.000) 0.685 1.967 ( -2.120 -2.120 0.000) 2.997 2.004 ( 1.489 1.489 0.000) 2.106 2.240 ( -0.957 -0.957 0.000) 1.353 2.268 ( 0.919 0.919 0.000) 1.299 2.388 ( -1.930 -1.930 0.000) 2.729 2.553 ( 0.288 0.288 0.000) 0.407 2.570 ( -0.450 -0.450 0.000) 0.636 2.920 ( 3.905 3.905 0.000) 5.523 3.010 ( -0.181 -0.181 0.000) 0.256 9.077 ( -2.779 -2.779 0.000) 3.930 9.081 ( -2.917 -2.917 0.000) 4.125 9.254 ( -0.220 -0.220 0.000) 0.311 9.257 ( -0.340 -0.340 0.000) 0.481 10.149 ( -4.956 -4.956 0.000) 7.009 10.334 ( -12.563 -12.563 0.000) 17.767 12.703 ( 6.862 6.862 0.000) 9.705 12.963 ( -4.379 -4.379 0.000) 6.193 19.597 ( 1.467 1.467 0.000) 2.075 20.376 ( -27.733 -27.733 0.000) 39.220 20.972 ( 0.017 0.017 0.000) 0.025 21.016 ( -3.120 -3.120 0.000) 4.412 21.250 ( 0.621 0.621 0.000) 0.879 21.273 ( -0.534 -0.534 0.000) 0.755 21.330 ( 0.472 0.472 0.000) 0.667 21.346 ( -0.216 -0.216 0.000) 0.305 21.554 ( 3.895 3.895 0.000) 5.509 21.616 ( 0.533 0.533 0.000) 0.754 21.629 ( -0.017 -0.017 0.000) 0.024 21.679 ( -4.893 -4.893 0.000) 6.919 22.882 ( 19.931 19.931 0.000) 28.186 23.330 ( 1.422 1.422 0.000) 2.011 46.607 ( 1.697 1.697 0.000) 2.400 46.667 ( -0.870 -0.870 0.000) 1.230 47.026 ( 1.796 1.796 0.000) 2.540 47.267 ( -7.884 -7.884 0.000) 11.150 56.199 ( -0.023 -0.023 0.000) 0.033 56.200 ( -0.048 -0.048 0.000) 0.068 56.519 ( 0.227 0.227 0.000) 0.321 56.541 ( -0.446 -0.446 0.000) 0.630 ======================= Grid point 17 (9/50) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( -6.410 -3.619 0.000) 7.361 0.337 ( 6.410 -3.619 0.000) 7.361 0.644 ( -4.362 -1.439 0.000) 4.593 0.644 ( 4.362 -1.439 0.000) 4.593 1.072 ( -2.641 0.391 0.000) 2.669 1.072 ( 2.641 0.391 0.000) 2.669 1.099 ( -3.720 1.087 0.000) 3.876 1.099 ( 3.720 1.087 0.000) 3.876 1.195 ( -2.474 1.908 0.000) 3.124 1.195 ( 2.474 1.908 0.000) 3.124 1.564 ( -1.990 -6.252 0.000) 6.561 1.564 ( 1.990 -6.252 0.000) 6.561 1.642 ( -0.896 0.154 0.000) 0.909 1.642 ( 0.896 0.154 0.000) 0.909 1.800 ( -10.007 8.176 0.000) 12.923 1.800 ( 10.007 8.176 0.000) 12.923 2.133 ( -6.569 -1.578 0.000) 6.756 2.133 ( 6.569 -1.578 0.000) 6.756 2.332 ( -3.202 -2.541 0.000) 4.088 2.332 ( 3.202 -2.541 0.000) 4.088 2.561 ( -0.428 -0.092 0.000) 0.437 2.561 ( 0.428 -0.092 0.000) 0.437 2.988 ( -2.180 2.715 0.000) 3.482 2.988 ( 2.180 2.715 0.000) 3.482 9.045 ( -0.101 -2.675 0.000) 2.677 9.045 ( 0.101 -2.675 0.000) 2.677 9.253 ( -0.084 -0.440 0.000) 0.448 9.253 ( 0.084 -0.440 0.000) 0.448 10.140 ( -4.691 -9.505 0.000) 10.599 10.140 ( 4.691 -9.505 0.000) 10.599 12.847 ( -6.458 1.016 0.000) 6.537 12.847 ( 6.458 1.016 0.000) 6.537 19.841 ( -20.294 -21.422 0.000) 29.509 19.841 ( 20.294 -21.422 0.000) 29.509 20.979 ( -0.838 -0.789 0.000) 1.151 20.979 ( 0.838 -0.789 0.000) 1.151 21.261 ( -0.520 -0.130 0.000) 0.536 21.261 ( 0.520 -0.130 0.000) 0.536 21.339 ( -0.399 0.118 0.000) 0.416 21.339 ( 0.399 0.118 0.000) 0.416 21.614 ( -2.308 0.123 0.000) 2.311 21.614 ( 2.308 0.123 0.000) 2.311 21.626 ( -0.317 0.269 0.000) 0.416 21.626 ( 0.317 0.269 0.000) 0.416 23.218 ( -11.287 13.258 0.000) 17.411 23.218 ( 11.287 13.258 0.000) 17.411 46.642 ( -1.484 0.380 0.000) 1.532 46.642 ( 1.484 0.380 0.000) 1.532 47.112 ( -6.144 -4.282 0.000) 7.489 47.112 ( 6.144 -4.282 0.000) 7.489 56.199 ( -0.025 -0.033 0.000) 0.042 56.199 ( 0.025 -0.033 0.000) 0.042 56.528 ( -0.614 -0.051 0.000) 0.616 56.528 ( 0.614 -0.051 0.000) 0.616 ======================= Grid point 27 (10/50) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 0.000 0.000 0.000) 0.000 0.292 ( 0.000 0.000 0.000) 0.000 0.632 ( 0.000 0.000 0.000) 0.000 0.632 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.930 ( -0.000 -0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 9.013 ( 0.000 0.000 0.000) 0.000 9.013 ( 0.000 0.000 0.000) 0.000 9.248 ( 0.000 0.000 0.000) 0.000 9.248 ( 0.000 0.000 0.000) 0.000 10.029 ( 0.000 0.000 0.000) 0.000 10.029 ( 0.000 0.000 0.000) 0.000 12.859 ( 0.000 0.000 0.000) 0.000 12.859 ( 0.000 0.000 0.000) 0.000 19.608 ( 0.000 0.000 0.000) 0.000 19.608 ( 0.000 0.000 0.000) 0.000 20.970 ( 0.000 0.000 0.000) 0.000 20.970 ( 0.000 0.000 0.000) 0.000 21.259 ( 0.000 0.000 0.000) 0.000 21.259 ( 0.000 0.000 0.000) 0.000 21.341 ( 0.000 0.000 0.000) 0.000 21.341 ( 0.000 0.000 0.000) 0.000 21.615 ( 0.000 0.000 0.000) 0.000 21.615 ( 0.000 0.000 0.000) 0.000 21.629 ( 0.000 0.000 0.000) 0.000 21.629 ( 0.000 0.000 0.000) 0.000 23.356 ( 0.000 0.000 0.000) 0.000 23.356 ( 0.000 0.000 0.000) 0.000 46.646 ( 0.000 0.000 0.000) 0.000 46.646 ( 0.000 0.000 0.000) 0.000 47.063 ( 0.000 0.000 0.000) 0.000 47.063 ( 0.000 0.000 0.000) 0.000 56.199 ( 0.000 0.000 0.000) 0.000 56.199 ( 0.000 0.000 0.000) 0.000 56.527 ( 0.000 0.000 0.000) 0.000 56.527 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.191 ( 0.000 0.000 6.967) 6.967 0.191 ( 0.000 0.000 6.967) 6.967 0.571 ( 0.000 0.000 27.152) 27.152 0.627 ( 0.000 0.000 -9.302) 9.302 0.627 ( 0.000 0.000 -9.302) 9.302 0.941 ( 0.000 0.000 0.837) 0.837 0.941 ( 0.000 0.000 0.837) 0.837 1.134 ( -0.000 -0.000 9.314) 9.314 1.134 ( 0.000 0.000 9.314) 9.314 1.219 ( -0.000 -0.000 3.122) 3.122 1.559 ( -0.000 -0.000 1.397) 1.397 1.646 ( 0.000 0.000 0.033) 0.033 1.646 ( 0.000 -0.000 0.033) 0.033 1.694 ( 0.000 0.000 -0.383) 0.383 1.821 ( -0.000 -0.000 0.751) 0.751 1.877 ( 0.000 0.000 5.939) 5.939 1.977 ( 0.000 0.000 -2.275) 2.275 1.977 ( 0.000 0.000 -2.275) 2.275 2.205 ( 0.000 0.000 -9.864) 9.864 2.402 ( 0.000 0.000 0.197) 0.197 2.621 ( 0.000 0.000 5.731) 5.731 2.652 ( 0.000 0.000 -3.089) 3.089 2.652 ( 0.000 -0.000 -3.089) 3.089 3.180 ( 0.000 0.000 -0.371) 0.371 9.271 ( 0.000 0.000 0.480) 0.480 9.271 ( 0.000 0.000 0.480) 0.480 9.366 ( 0.000 0.000 7.167) 7.167 9.366 ( 0.000 0.000 7.167) 7.167 10.439 ( -0.000 -0.000 -1.392) 1.392 10.968 ( 0.000 0.000 -9.906) 9.906 14.123 ( -0.000 -0.000 75.163) 75.163 15.208 ( -0.000 -0.000 44.386) 44.386 19.317 ( 0.000 0.000 2.755) 2.755 19.317 ( 0.000 0.000 2.755) 2.755 20.938 ( 0.000 0.000 -0.219) 0.219 20.938 ( 0.000 0.000 -0.219) 0.219 21.281 ( 0.000 0.000 -0.967) 0.967 21.311 ( 0.000 0.000 0.656) 0.656 21.314 ( 0.000 -0.000 0.612) 0.612 21.314 ( 0.000 0.000 0.612) 0.612 21.328 ( 0.000 0.000 0.858) 0.858 21.382 ( -0.000 0.000 -0.397) 0.397 21.585 ( 0.000 0.000 0.408) 0.408 21.625 ( 0.000 0.000 -0.613) 0.613 22.964 ( 0.000 -0.000 1.006) 1.006 22.964 ( -0.000 0.000 1.006) 1.006 46.714 ( 0.000 0.000 -0.880) 0.880 46.795 ( 0.000 0.000 -6.104) 6.104 46.795 ( 0.000 0.000 -6.104) 6.104 48.307 ( -0.000 -0.000 0.925) 0.925 56.212 ( -0.000 -0.000 0.869) 0.869 56.212 ( 0.000 0.000 0.869) 0.869 56.519 ( -0.000 -0.000 -0.058) 0.058 56.533 ( 0.000 0.000 -0.359) 0.359 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 9.655 0.000 -0.807) 9.688 0.398 ( 6.481 0.000 10.228) 12.108 0.534 ( 4.241 0.000 -1.406) 4.468 0.629 ( 0.642 0.000 -5.893) 5.928 0.758 ( 9.135 0.000 9.545) 13.212 0.942 ( 0.103 0.000 0.960) 0.965 1.055 ( 5.856 0.000 -4.728) 7.526 1.122 ( -0.674 0.000 8.233) 8.261 1.130 ( -0.318 0.000 9.601) 9.606 1.221 ( -0.219 0.000 4.262) 4.267 1.539 ( -5.753 0.000 -1.055) 5.848 1.577 ( 1.602 0.000 1.395) 2.125 1.694 ( 3.684 0.000 -0.159) 3.687 1.723 ( 0.066 0.000 2.783) 2.784 1.807 ( -0.663 0.000 0.681) 0.951 1.954 ( 6.488 0.000 2.535) 6.966 1.960 ( -2.024 0.000 -2.390) 3.132 2.088 ( 6.227 0.000 -5.950) 8.613 2.197 ( -0.815 0.000 -7.739) 7.782 2.347 ( -3.879 0.000 -0.345) 3.894 2.611 ( -0.276 0.000 5.055) 5.062 2.655 ( 0.051 0.000 -0.518) 0.521 2.700 ( 3.235 0.000 -3.280) 4.607 3.060 ( -7.385 0.000 0.066) 7.386 9.261 ( -1.069 0.000 0.938) 1.422 9.272 ( -0.039 0.000 0.581) 0.582 9.332 ( -2.698 0.000 7.454) 7.927 9.353 ( -1.334 0.000 7.415) 7.534 10.399 ( -3.199 0.000 -1.415) 3.497 10.861 ( -9.447 0.000 -8.931) 13.000 13.968 ( -45.438 0.000 107.081) 116.323 14.064 ( -5.501 0.000 74.731) 74.933 19.606 ( 26.323 0.000 2.504) 26.442 20.270 ( 38.459 0.000 -21.721) 44.169 20.938 ( -0.162 0.000 -0.254) 0.301 20.941 ( 0.314 0.000 -0.273) 0.417 21.281 ( -0.162 0.000 -0.848) 0.863 21.298 ( -0.401 0.000 -0.192) 0.444 21.308 ( -0.135 0.000 0.559) 0.575 21.349 ( -0.167 0.000 -0.402) 0.436 21.350 ( 1.657 0.000 0.641) 1.777 21.588 ( 0.949 0.000 -0.454) 1.052 21.625 ( -0.037 0.000 -0.554) 0.555 21.631 ( 16.698 0.000 -16.492) 23.470 22.834 ( -14.452 0.000 -3.538) 14.879 22.888 ( -7.286 0.000 -0.048) 7.286 46.712 ( -0.103 0.000 -0.406) 0.419 46.745 ( -3.094 0.000 4.323) 5.317 46.853 ( 5.138 0.000 -5.938) 7.852 47.787 ( -24.990 0.000 14.229) 28.757 56.212 ( -0.003 0.000 0.875) 0.875 56.239 ( 0.757 0.000 1.650) 1.815 56.519 ( 0.044 0.000 0.155) 0.161 56.531 ( -0.213 0.000 -0.276) 0.349 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -0.527 0.000 8.960) 8.976 0.458 ( 0.227 0.000 -7.384) 7.387 0.694 ( 5.158 0.000 1.207) 5.298 0.695 ( 5.767 0.000 -7.958) 9.828 0.957 ( 1.863 0.000 1.805) 2.594 0.968 ( 7.870 0.000 11.420) 13.869 1.121 ( 0.687 0.000 5.859) 5.900 1.126 ( 0.404 0.000 7.751) 7.761 1.153 ( 3.753 0.000 -1.500) 4.041 1.201 ( -1.630 0.000 5.459) 5.697 1.448 ( -1.356 0.000 -0.756) 1.552 1.619 ( 2.161 0.000 1.724) 2.765 1.706 ( -1.393 0.000 3.163) 3.456 1.736 ( -2.105 0.000 0.593) 2.187 1.809 ( 0.895 0.000 0.521) 1.036 1.884 ( -3.976 0.000 -1.999) 4.450 2.103 ( 6.747 0.000 -0.236) 6.751 2.175 ( 2.128 0.000 -4.497) 4.975 2.181 ( -0.106 0.000 -3.606) 3.608 2.281 ( -2.433 0.000 -2.422) 3.433 2.612 ( 0.333 0.000 4.983) 4.994 2.647 ( -0.824 0.000 3.459) 3.556 2.770 ( 3.359 0.000 -5.053) 6.067 2.934 ( -4.827 0.000 -5.338) 7.197 9.225 ( -1.979 0.000 3.654) 4.155 9.241 ( -2.762 0.000 4.644) 5.403 9.300 ( 0.076 0.000 4.263) 4.263 9.325 ( -1.012 0.000 5.879) 5.965 10.346 ( -0.671 0.000 -2.184) 2.284 10.618 ( -12.149 0.000 -6.576) 13.814 13.574 ( -1.076 0.000 88.131) 88.138 13.902 ( -9.439 0.000 74.478) 75.074 20.331 ( 38.706 0.000 2.295) 38.774 20.838 ( 17.308 0.000 -2.678) 17.514 20.938 ( 1.560 0.000 0.145) 1.567 20.957 ( 1.573 0.000 -0.382) 1.618 21.267 ( -1.272 0.000 -0.011) 1.272 21.285 ( -0.969 0.000 0.128) 0.978 21.314 ( 0.608 0.000 -0.148) 0.625 21.339 ( -0.617 0.000 -0.725) 0.952 21.394 ( 2.870 0.000 -0.034) 2.870 21.602 ( 0.657 0.000 0.040) 0.658 21.622 ( -0.222 0.000 -0.387) 0.446 21.926 ( 10.597 0.000 -13.296) 17.003 22.353 ( -27.985 0.000 -6.523) 28.735 22.658 ( -14.306 0.000 -3.573) 14.746 46.706 ( -0.632 0.000 8.248) 8.272 46.710 ( -0.147 0.000 2.006) 2.011 46.999 ( 8.403 0.000 -6.346) 10.530 47.426 ( -12.373 0.000 -0.768) 12.397 56.214 ( 0.223 0.000 1.062) 1.086 56.236 ( -0.619 0.000 2.338) 2.419 56.520 ( 0.077 0.000 0.218) 0.231 56.526 ( -0.232 0.000 -0.082) 0.246 ======================= Grid point 52 (14/50) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( -2.086 0.000 0.276) 2.104 0.422 ( 2.086 0.000 0.276) 2.104 0.756 ( -0.075 0.000 -3.487) 3.487 0.756 ( 0.075 0.000 -3.487) 3.487 1.016 ( -2.159 0.000 6.731) 7.069 1.016 ( 2.159 0.000 6.731) 7.069 1.146 ( -0.128 0.000 4.603) 4.605 1.146 ( 0.128 0.000 4.603) 4.605 1.167 ( -0.141 0.000 3.133) 3.136 1.167 ( 0.141 0.000 3.133) 3.136 1.565 ( -10.080 0.000 1.252) 10.158 1.565 ( 10.080 0.000 1.252) 10.158 1.671 ( -1.661 0.000 2.460) 2.968 1.671 ( 1.661 0.000 2.460) 2.968 1.837 ( -1.504 0.000 -0.456) 1.572 1.837 ( 1.504 0.000 -0.456) 1.572 2.190 ( -0.297 0.000 -3.470) 3.483 2.190 ( 0.297 0.000 -3.470) 3.483 2.219 ( -4.003 0.000 -1.669) 4.338 2.219 ( 4.003 0.000 -1.669) 4.338 2.626 ( -0.970 0.000 4.835) 4.931 2.626 ( 0.970 0.000 4.835) 4.931 2.844 ( -3.801 0.000 -6.606) 7.622 2.844 ( 3.801 0.000 -6.606) 7.622 9.203 ( -0.376 0.000 5.529) 5.542 9.203 ( 0.376 0.000 5.529) 5.542 9.309 ( -0.588 0.000 4.088) 4.130 9.309 ( 0.588 0.000 4.088) 4.130 10.407 ( -6.812 0.000 -4.019) 7.909 10.407 ( 6.812 0.000 -4.019) 7.909 13.692 ( -9.475 0.000 77.281) 77.859 13.692 ( 9.475 0.000 77.281) 77.859 20.878 ( -5.805 0.000 0.739) 5.851 20.878 ( 5.805 0.000 0.739) 5.851 21.077 ( -3.549 0.000 2.577) 4.386 21.077 ( 3.549 0.000 2.577) 4.386 21.244 ( -1.664 0.000 0.164) 1.673 21.244 ( 1.664 0.000 0.164) 1.673 21.327 ( -0.526 0.000 -0.736) 0.904 21.327 ( 0.526 0.000 -0.736) 0.904 21.606 ( -24.436 0.000 -1.676) 24.493 21.606 ( 24.436 0.000 -1.676) 24.493 21.614 ( -0.474 0.000 -0.171) 0.504 21.614 ( 0.474 0.000 -0.171) 0.504 22.319 ( -16.180 0.000 -10.534) 19.307 22.319 ( 16.180 0.000 -10.534) 19.307 46.705 ( -0.262 0.000 5.542) 5.548 46.705 ( 0.262 0.000 5.542) 5.548 47.195 ( -10.036 0.000 -5.933) 11.659 47.195 ( 10.036 0.000 -5.933) 11.659 56.222 ( -0.598 0.000 1.663) 1.767 56.222 ( 0.598 0.000 1.663) 1.767 56.522 ( -0.123 0.000 0.116) 0.169 56.522 ( 0.123 0.000 0.116) 0.169 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.17 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 4.273 4.273 -0.134) 6.045 0.454 ( -0.130 -0.130 15.262) 15.263 0.592 ( -0.992 -0.992 -4.073) 4.308 0.637 ( 8.033 8.033 -9.008) 14.499 0.882 ( 8.829 8.829 8.173) 14.922 0.953 ( 0.780 0.780 2.034) 2.314 1.053 ( -3.486 -3.486 9.122) 10.369 1.091 ( 3.066 3.066 -2.500) 5.005 1.173 ( 1.854 1.854 5.371) 5.977 1.237 ( 0.855 0.855 6.326) 6.441 1.537 ( -2.262 -2.262 -1.307) 3.456 1.589 ( 1.177 1.177 1.215) 2.060 1.637 ( -0.712 -0.712 -0.287) 1.047 1.725 ( -0.810 -0.810 3.590) 3.768 1.779 ( -1.728 -1.728 0.821) 2.579 2.006 ( -1.014 -1.014 -1.788) 2.292 2.020 ( 0.878 0.878 -1.708) 2.112 2.056 ( 6.079 6.079 -1.685) 8.761 2.264 ( 2.907 2.907 -9.282) 10.152 2.297 ( -3.455 -3.455 -0.105) 4.887 2.606 ( -0.132 -0.132 4.514) 4.518 2.667 ( -0.342 -0.342 1.665) 1.734 2.722 ( 2.709 2.709 -3.744) 5.357 3.006 ( -3.988 -3.988 -2.322) 6.099 9.263 ( -0.516 -0.516 1.722) 1.870 9.265 ( -0.256 -0.256 0.257) 0.445 9.306 ( -2.467 -2.467 8.161) 8.875 9.326 ( -1.964 -1.964 7.564) 8.058 10.350 ( -4.014 -4.014 -1.085) 5.780 10.755 ( -9.385 -9.385 -7.895) 15.443 13.682 ( -15.164 -15.164 100.176) 102.446 14.010 ( -4.983 -4.983 74.147) 74.481 19.464 ( 5.334 5.334 2.561) 7.967 20.859 ( 27.802 27.802 -10.037) 40.579 20.914 ( -1.569 -1.569 0.290) 2.237 20.955 ( 0.587 0.587 -0.636) 1.046 21.288 ( -2.538 -2.538 1.419) 3.859 21.289 ( 0.152 0.152 -0.829) 0.856 21.296 ( 0.213 0.213 -0.649) 0.715 21.329 ( 0.210 0.210 0.028) 0.298 21.357 ( 0.566 0.566 0.325) 0.864 21.595 ( 0.453 0.453 0.297) 0.707 21.625 ( 0.005 0.005 -0.505) 0.505 21.816 ( 15.350 15.350 -21.567) 30.600 22.373 ( -24.974 -24.974 -0.843) 35.329 23.136 ( 4.709 4.709 -4.632) 8.112 46.704 ( -0.328 -0.328 1.906) 1.962 46.756 ( -0.536 -0.536 7.961) 7.997 46.852 ( 2.241 2.241 -6.763) 7.468 47.600 ( -12.684 -12.684 6.861) 19.205 56.212 ( 0.028 0.028 0.919) 0.919 56.241 ( -0.096 -0.096 2.222) 2.226 56.519 ( 0.030 0.030 0.296) 0.299 56.535 ( 0.132 0.132 -0.726) 0.749 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.33 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.785 1.060 5.004) 5.175 0.450 ( -0.286 0.095 0.631) 0.700 0.646 ( 6.132 -2.997 4.615) 8.239 0.768 ( 3.488 5.349 -6.639) 9.211 0.960 ( 0.039 -0.357 4.592) 4.606 0.989 ( -0.504 -1.976 5.226) 5.610 1.040 ( 3.551 -0.637 1.689) 3.983 1.199 ( 5.017 4.848 6.765) 9.718 1.201 ( -0.177 1.892 1.039) 2.166 1.246 ( 0.866 3.988 7.157) 8.239 1.476 ( 0.277 2.658 -0.126) 2.675 1.623 ( 1.793 0.340 1.368) 2.281 1.671 ( 1.823 -6.009 -0.103) 6.280 1.700 ( -1.334 -0.450 2.744) 3.083 1.751 ( -0.907 -4.064 0.815) 4.243 1.891 ( -7.302 2.103 -0.729) 7.634 2.092 ( 2.897 -4.722 -2.011) 5.894 2.152 ( 1.002 3.082 -1.427) 3.541 2.242 ( 1.232 2.274 -2.321) 3.475 2.310 ( 0.461 1.520 -5.792) 6.006 2.609 ( 0.381 -0.181 4.566) 4.586 2.647 ( -1.173 -0.391 3.969) 4.157 2.790 ( 3.355 2.247 -5.031) 6.451 2.926 ( -3.397 -0.470 -6.189) 7.075 9.224 ( -2.241 -0.210 5.276) 5.736 9.237 ( -2.950 -0.653 6.867) 7.502 9.276 ( 0.376 -1.827 2.917) 3.463 9.297 ( -0.723 -2.219 4.840) 5.374 10.275 ( -1.758 -5.975 -1.324) 6.368 10.515 ( -11.831 -9.013 -5.430) 15.833 13.550 ( 1.720 -1.243 83.867) 83.894 13.864 ( -8.448 -3.432 73.472) 74.035 19.844 ( 27.191 -22.512 2.074) 35.362 20.847 ( -6.631 -9.128 1.800) 11.425 20.964 ( 0.600 0.243 -0.620) 0.897 21.132 ( -5.326 -1.301 1.380) 5.654 21.224 ( 1.439 -0.347 -0.036) 1.480 21.280 ( -0.700 -0.360 -0.143) 0.800 21.318 ( 0.747 0.454 -0.290) 0.921 21.334 ( -0.053 0.001 -1.242) 1.243 21.436 ( 7.204 5.527 -0.264) 9.084 21.607 ( 0.593 0.405 0.101) 0.726 21.624 ( -0.161 0.112 -0.373) 0.421 21.860 ( -19.507 -17.760 -3.148) 26.567 22.233 ( 21.932 21.475 -17.023) 35.100 23.060 ( -11.171 17.701 -5.063) 21.535 46.703 ( 0.269 0.224 5.256) 5.268 46.732 ( -1.061 1.420 6.782) 7.009 46.961 ( 7.264 -2.624 -6.173) 9.887 47.352 ( -10.779 -6.356 -2.867) 12.838 56.214 ( 0.160 0.026 1.096) 1.108 56.232 ( -0.588 -0.362 2.229) 2.334 56.520 ( 0.094 0.018 0.306) 0.321 56.532 ( -0.343 0.304 -0.594) 0.751 ======================= Grid point 59 (17/50) ======================= q-point: (-0.50 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -1.333 0.788 2.831) 3.227 0.426 ( 1.333 0.788 2.831) 3.227 0.764 ( -3.577 -0.091 1.377) 3.834 0.764 ( 3.577 -0.091 1.377) 3.834 0.974 ( -1.174 -2.197 2.124) 3.274 0.974 ( 1.174 -2.197 2.124) 3.274 1.130 ( -5.069 0.003 0.986) 5.164 1.130 ( 5.069 0.003 0.986) 5.164 1.247 ( -1.304 4.283 7.231) 8.505 1.247 ( 1.304 4.283 7.231) 8.505 1.606 ( -7.132 3.112 0.914) 7.835 1.606 ( 7.132 3.112 0.914) 7.835 1.678 ( -1.555 0.505 2.209) 2.748 1.678 ( 1.555 0.505 2.209) 2.748 1.756 ( -2.702 -5.735 -0.171) 6.342 1.756 ( 2.702 -5.735 -0.171) 6.342 2.137 ( -1.451 -1.559 -1.800) 2.788 2.137 ( 1.451 -1.559 -1.800) 2.788 2.293 ( -1.992 2.399 -3.675) 4.819 2.293 ( 1.992 2.399 -3.675) 4.819 2.623 ( -0.981 -0.316 4.628) 4.741 2.623 ( 0.981 -0.316 4.628) 4.741 2.859 ( -3.139 1.562 -6.578) 7.454 2.859 ( 3.139 1.562 -6.578) 7.454 9.199 ( -0.285 -0.518 7.306) 7.330 9.199 ( 0.285 -0.518 7.306) 7.330 9.286 ( -0.475 -1.843 3.103) 3.640 9.286 ( 0.475 -1.843 3.103) 3.640 10.316 ( -6.030 -7.905 -2.888) 10.353 10.316 ( 6.030 -7.905 -2.888) 10.353 13.676 ( -8.622 -1.305 75.440) 75.942 13.676 ( 8.622 -1.305 75.440) 75.942 20.471 ( -28.459 -31.977 2.978) 42.910 20.471 ( 28.459 -31.977 2.978) 42.910 20.995 ( -3.122 -1.667 -0.604) 3.590 20.995 ( 3.122 -1.667 -0.604) 3.590 21.261 ( -1.193 0.187 -0.014) 1.208 21.261 ( 1.193 0.187 -0.014) 1.208 21.329 ( -0.399 0.188 -0.689) 0.819 21.329 ( 0.399 0.188 -0.689) 0.819 21.588 ( -7.562 -0.307 -2.305) 7.911 21.588 ( 7.562 -0.307 -2.305) 7.911 21.619 ( -0.685 0.239 -0.116) 0.735 21.619 ( 0.685 0.239 -0.116) 0.735 22.707 ( -21.103 25.066 -8.612) 33.879 22.707 ( 21.103 25.066 -8.612) 33.879 46.714 ( -0.705 0.837 6.045) 6.143 46.714 ( 0.705 0.837 6.045) 6.143 47.139 ( -9.414 -4.746 -5.838) 12.051 47.139 ( 9.414 -4.746 -5.838) 12.051 56.220 ( -0.460 -0.144 1.589) 1.660 56.220 ( 0.460 -0.144 1.589) 1.660 56.524 ( -0.322 0.111 -0.085) 0.351 56.524 ( 0.322 0.111 -0.085) 0.351 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 1.271 1.271 0.392) 1.839 0.480 ( 1.373 1.373 15.079) 15.203 0.619 ( 1.920 1.920 4.528) 5.280 0.854 ( -5.276 -5.276 10.292) 12.712 0.882 ( 3.968 3.968 -7.199) 9.127 1.009 ( -0.954 -0.954 -3.682) 3.921 1.043 ( 3.001 3.001 1.622) 4.544 1.213 ( -1.284 -1.284 2.522) 3.108 1.283 ( 2.392 2.392 7.627) 8.343 1.320 ( 1.362 1.362 6.940) 7.202 1.565 ( -2.526 -2.526 -0.273) 3.582 1.579 ( 7.139 7.139 0.689) 10.119 1.630 ( -0.466 -0.466 0.653) 0.928 1.655 ( -3.593 -3.593 0.958) 5.171 1.695 ( 0.448 0.448 2.270) 2.357 1.976 ( -1.648 -1.648 0.684) 2.429 1.981 ( 0.942 0.942 -1.981) 2.387 2.196 ( -1.146 -1.146 -3.561) 3.913 2.246 ( 0.691 0.691 -1.879) 2.118 2.328 ( -0.374 -0.374 -4.680) 4.710 2.607 ( 0.089 0.089 4.287) 4.289 2.630 ( -0.937 -0.937 4.306) 4.505 2.854 ( 3.212 3.212 -5.799) 7.366 2.921 ( -0.140 -0.140 -7.310) 7.312 9.201 ( -2.033 -2.033 11.014) 11.383 9.204 ( -1.951 -1.951 11.124) 11.461 9.252 ( -0.302 -0.302 -0.128) 0.445 9.261 ( -0.759 -0.759 0.654) 1.256 10.147 ( -4.721 -4.721 -0.233) 6.681 10.291 ( -10.668 -10.668 -2.868) 15.357 13.561 ( 2.573 2.573 76.273) 76.359 13.768 ( -5.440 -5.440 71.730) 72.141 19.619 ( 1.346 1.346 2.096) 2.832 20.414 ( -28.312 -28.312 3.639) 40.204 20.965 ( 0.046 0.046 -0.601) 0.605 21.010 ( -3.303 -3.303 -0.648) 4.716 21.249 ( 0.602 0.602 -0.153) 0.865 21.270 ( -0.539 -0.539 -0.175) 0.782 21.327 ( 0.364 0.364 -0.228) 0.562 21.336 ( 0.003 0.003 -0.968) 0.969 21.539 ( 3.348 3.348 -1.342) 4.921 21.616 ( 0.410 0.410 -0.041) 0.582 21.625 ( -0.130 -0.130 -0.490) 0.524 21.646 ( -4.193 -4.193 -2.954) 6.625 22.750 ( 22.932 22.932 -11.575) 34.435 23.260 ( 1.225 1.225 -5.826) 6.078 46.715 ( 0.892 0.892 6.003) 6.134 46.753 ( 0.094 0.094 9.669) 9.670 46.940 ( 1.565 1.565 -7.815) 8.122 47.190 ( -8.264 -8.264 -5.243) 12.809 56.215 ( 0.084 0.084 1.243) 1.249 56.224 ( -0.364 -0.364 1.889) 1.957 56.520 ( 0.018 0.018 0.090) 0.094 56.532 ( -0.337 -0.337 -0.800) 0.931 ======================= Grid point 66 (19/50) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -1.560 3.011 9.343) 9.940 0.468 ( 1.560 3.011 9.343) 9.940 0.724 ( -6.324 -3.427 7.046) 10.069 0.724 ( 6.324 -3.427 7.046) 10.069 0.963 ( -3.020 0.694 -5.300) 6.139 0.963 ( 3.020 0.694 -5.300) 6.139 1.137 ( -5.012 0.513 2.140) 5.474 1.137 ( 5.012 0.513 2.140) 5.474 1.316 ( -0.938 2.189 7.926) 8.276 1.316 ( 0.938 2.189 7.926) 8.276 1.567 ( -2.239 -6.304 0.316) 6.697 1.567 ( 2.239 -6.304 0.316) 6.697 1.652 ( -0.326 0.057 0.646) 0.725 1.652 ( 0.326 0.057 0.646) 0.725 1.811 ( -9.043 7.925 0.936) 12.061 1.811 ( 9.043 7.925 0.936) 12.061 2.106 ( -5.762 -2.281 -2.284) 6.604 2.106 ( 5.762 -2.281 -2.284) 6.604 2.294 ( -2.469 -1.655 -3.163) 4.340 2.294 ( 2.469 -1.655 -3.163) 4.340 2.614 ( -0.558 -0.439 4.251) 4.310 2.614 ( 0.558 -0.439 4.251) 4.310 2.906 ( -1.517 2.437 -6.985) 7.552 2.906 ( 1.517 2.437 -6.985) 7.552 9.177 ( -0.145 -1.446 11.737) 11.826 9.177 ( 0.145 -1.446 11.737) 11.826 9.253 ( -0.219 -0.916 0.254) 0.976 9.253 ( 0.219 -0.916 0.254) 0.976 10.129 ( -3.658 -8.210 -0.713) 9.017 10.129 ( 3.658 -8.210 -0.713) 9.017 13.649 ( -5.378 -1.011 71.953) 72.161 13.649 ( 5.378 -1.011 71.953) 72.161 19.866 ( -20.723 -21.837 2.321) 30.194 19.866 ( 20.723 -21.837 2.321) 30.194 20.972 ( -0.796 -0.701 -0.608) 1.223 20.972 ( 0.796 -0.701 -0.608) 1.223 21.259 ( -0.509 -0.178 -0.167) 0.564 21.259 ( 0.509 -0.178 -0.167) 0.564 21.333 ( -0.207 0.199 -0.554) 0.624 21.333 ( 0.207 0.199 -0.554) 0.624 21.589 ( -1.829 0.186 -2.255) 2.909 21.589 ( 1.829 0.186 -2.255) 2.909 21.624 ( -0.253 0.231 -0.142) 0.371 21.624 ( 0.253 0.231 -0.142) 0.371 23.132 ( -12.674 13.779 -7.537) 20.182 23.132 ( 12.674 13.779 -7.537) 20.182 46.738 ( -1.129 1.280 7.860) 8.043 46.738 ( 1.129 1.280 7.860) 8.043 47.030 ( -6.446 -4.773 -6.621) 10.401 47.030 ( 6.446 -4.773 -6.621) 10.401 56.218 ( -0.207 -0.072 1.520) 1.536 56.218 ( 0.207 -0.072 1.520) 1.536 56.523 ( -0.316 -0.190 -0.410) 0.552 56.523 ( 0.316 -0.190 -0.410) 0.552 ======================= Grid point 76 (20/50) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -0.000 -0.000 16.257) 16.257 0.517 ( 0.000 0.000 16.257) 16.257 0.669 ( 0.000 0.000 3.344) 3.344 0.669 ( 0.000 0.000 3.344) 3.344 0.974 ( -0.000 -0.000 -6.443) 6.443 0.974 ( 0.000 0.000 -6.443) 6.443 1.144 ( 0.000 0.000 3.343) 3.343 1.144 ( 0.000 0.000 3.343) 3.343 1.339 ( 0.000 0.000 8.125) 8.125 1.339 ( 0.000 0.000 8.125) 8.125 1.490 ( 0.000 0.000 0.058) 0.058 1.490 ( 0.000 0.000 0.058) 0.058 1.652 ( -0.000 -0.000 0.418) 0.418 1.652 ( 0.000 0.000 0.418) 0.418 1.949 ( 0.000 0.000 1.503) 1.503 1.949 ( 0.000 0.000 1.503) 1.503 2.039 ( -0.000 -0.000 -3.909) 3.909 2.039 ( 0.000 0.000 -3.909) 3.909 2.269 ( 0.000 0.000 -2.285) 2.285 2.269 ( 0.000 0.000 -2.285) 2.285 2.609 ( -0.000 -0.000 4.089) 4.089 2.609 ( 0.000 0.000 4.089) 4.089 2.936 ( 0.000 0.000 -7.340) 7.340 2.936 ( 0.000 0.000 -7.340) 7.340 9.157 ( 0.000 0.000 13.093) 13.093 9.157 ( 0.000 0.000 13.093) 13.093 9.245 ( 0.000 0.000 -0.304) 0.304 9.245 ( 0.000 0.000 -0.304) 0.304 10.032 ( 0.000 0.000 0.320) 0.320 10.032 ( 0.000 0.000 0.320) 0.320 13.638 ( 0.000 0.000 70.310) 70.310 13.638 ( 0.000 0.000 70.310) 70.310 19.628 ( 0.000 0.000 1.816) 1.816 19.628 ( 0.000 0.000 1.816) 1.816 20.965 ( -0.000 -0.000 -0.492) 0.492 20.965 ( 0.000 0.000 -0.492) 0.492 21.257 ( 0.000 0.000 -0.206) 0.206 21.257 ( 0.000 0.000 -0.206) 0.206 21.336 ( 0.000 0.000 -0.477) 0.477 21.336 ( 0.000 0.000 -0.477) 0.477 21.591 ( 0.000 0.000 -2.189) 2.189 21.591 ( 0.000 0.000 -2.189) 2.189 21.627 ( 0.000 0.000 -0.162) 0.162 21.627 ( 0.000 0.000 -0.162) 0.162 23.276 ( 0.000 0.000 -7.082) 7.082 23.276 ( 0.000 0.000 -7.082) 7.082 46.755 ( -0.000 -0.000 9.921) 9.921 46.755 ( 0.000 0.000 9.921) 9.921 46.973 ( 0.000 0.000 -8.226) 8.226 46.973 ( 0.000 0.000 -8.226) 8.226 56.217 ( 0.000 0.000 1.523) 1.523 56.217 ( 0.000 0.000 1.523) 1.523 56.520 ( 0.000 0.000 -0.547) 0.547 56.520 ( 0.000 0.000 -0.547) 0.547 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( 0.000 0.000 -4.458) 4.458 0.208 ( 0.000 0.000 -4.458) 4.458 0.574 ( 0.000 0.000 4.052) 4.052 0.574 ( 0.000 0.000 4.052) 4.052 0.944 ( 0.000 0.000 -0.539) 0.539 0.944 ( -0.000 0.000 -0.539) 0.539 1.089 ( 0.000 0.000 23.335) 23.335 1.285 ( 0.000 0.000 5.220) 5.220 1.285 ( 0.000 0.000 5.220) 5.220 1.306 ( 0.000 0.000 5.216) 5.216 1.572 ( -0.000 -0.000 -0.323) 0.323 1.652 ( 0.000 0.000 0.484) 0.484 1.652 ( 0.000 0.000 0.484) 0.484 1.674 ( 0.000 0.000 -1.321) 1.321 1.840 ( 0.000 0.000 1.063) 1.063 1.918 ( -0.000 -0.000 -3.191) 3.191 1.918 ( 0.000 0.000 -3.191) 3.191 1.986 ( 0.000 0.000 -11.138) 11.138 1.994 ( 0.000 0.000 4.311) 4.311 2.413 ( 0.000 0.000 0.849) 0.849 2.576 ( 0.000 0.000 -3.887) 3.887 2.576 ( 0.000 0.000 -3.887) 3.887 2.722 ( 0.000 0.000 4.054) 4.054 3.161 ( 0.000 0.000 -1.559) 1.559 9.283 ( 0.000 0.000 0.667) 0.667 9.283 ( 0.000 0.000 0.667) 0.667 9.551 ( 0.000 0.000 10.051) 10.051 9.551 ( 0.000 0.000 10.051) 10.051 10.403 ( -0.000 -0.000 -1.973) 1.973 10.828 ( 0.000 0.000 -3.828) 3.828 15.870 ( 0.000 0.000 87.399) 87.399 16.320 ( 0.000 0.000 58.736) 58.736 19.388 ( 0.000 0.000 3.890) 3.890 19.388 ( -0.000 -0.000 3.890) 3.890 20.931 ( 0.000 0.000 -0.441) 0.441 20.931 ( 0.000 0.000 -0.441) 0.441 21.263 ( -0.000 -0.000 -0.794) 0.794 21.328 ( 0.000 -0.000 0.641) 0.641 21.328 ( -0.000 0.000 0.641) 0.641 21.329 ( 0.000 0.000 1.039) 1.039 21.344 ( 0.000 0.000 0.637) 0.637 21.373 ( 0.000 0.000 -0.436) 0.436 21.595 ( -0.000 -0.000 0.574) 0.574 21.609 ( 0.000 0.000 -0.900) 0.900 22.993 ( 0.000 -0.000 1.741) 1.741 22.993 ( -0.000 -0.000 1.741) 1.741 46.641 ( 0.000 -0.000 -8.246) 8.246 46.641 ( 0.000 0.000 -8.246) 8.246 46.690 ( 0.000 0.000 -1.387) 1.387 48.331 ( 0.000 0.000 1.290) 1.290 56.231 ( -0.000 -0.000 0.900) 0.900 56.231 ( 0.000 0.000 0.900) 0.900 56.517 ( 0.000 0.000 -0.085) 0.085 56.524 ( 0.000 0.000 -0.491) 0.491 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 5.347 0.000 -2.976) 6.119 0.362 ( 9.049 0.000 -6.395) 11.081 0.608 ( 2.543 0.000 7.606) 8.020 0.629 ( 4.671 0.000 4.056) 6.186 0.945 ( 0.159 0.000 -0.444) 0.472 0.986 ( 4.157 0.000 -1.462) 4.406 1.139 ( 4.200 0.000 19.227) 19.681 1.251 ( -1.503 0.000 4.627) 4.865 1.285 ( -0.191 0.000 5.467) 5.470 1.336 ( 0.819 0.000 5.965) 6.021 1.535 ( -5.275 0.000 0.721) 5.324 1.588 ( 1.729 0.000 -0.440) 1.784 1.693 ( 3.396 0.000 -0.026) 3.396 1.754 ( 2.131 0.000 0.400) 2.168 1.826 ( -0.605 0.000 1.067) 1.226 1.897 ( -1.776 0.000 -3.489) 3.915 1.976 ( 3.871 0.000 -3.478) 5.204 2.021 ( 2.642 0.000 -8.877) 9.262 2.031 ( 3.633 0.000 1.727) 4.023 2.353 ( -4.721 0.000 0.887) 4.804 2.593 ( 1.495 0.000 -4.195) 4.453 2.607 ( 2.149 0.000 -4.299) 4.806 2.717 ( -0.411 0.000 3.934) 3.955 3.063 ( -7.975 0.000 -0.179) 7.977 9.278 ( -0.408 0.000 0.847) 0.940 9.287 ( 0.237 0.000 0.776) 0.811 9.524 ( -2.205 0.000 10.356) 10.588 9.543 ( -0.893 0.000 10.248) 10.287 10.365 ( -3.126 0.000 -1.806) 3.611 10.734 ( -8.316 0.000 -3.541) 9.039 15.808 ( -5.604 0.000 87.473) 87.652 15.889 ( -27.076 0.000 81.156) 85.553 19.672 ( 25.849 0.000 3.569) 26.094 19.954 ( 41.031 0.000 -8.722) 41.947 20.931 ( -0.056 0.000 -0.436) 0.440 20.933 ( 0.199 0.000 -0.488) 0.527 21.264 ( 0.074 0.000 -0.768) 0.771 21.294 ( -0.812 0.000 0.054) 0.813 21.322 ( -0.375 0.000 0.721) 0.812 21.355 ( -0.473 0.000 0.827) 0.953 21.361 ( 1.340 0.000 0.366) 1.389 21.453 ( 7.255 0.000 -3.747) 8.165 21.600 ( 0.453 0.000 0.465) 0.649 21.610 ( 0.110 0.000 -0.813) 0.821 22.814 ( -17.124 0.000 0.463) 17.130 22.891 ( -9.832 0.000 0.359) 9.839 46.651 ( 1.187 0.000 -6.910) 7.012 46.667 ( 2.084 0.000 -7.905) 8.176 46.753 ( 5.476 0.000 -1.756) 5.751 48.028 ( -23.461 0.000 8.756) 25.042 56.230 ( -0.039 0.000 0.820) 0.821 56.254 ( 1.296 0.000 0.237) 1.317 56.522 ( 0.328 0.000 0.001) 0.328 56.524 ( -0.055 0.000 -0.417) 0.421 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 5.081 0.000 1.421) 5.276 0.492 ( 2.811 0.000 -1.025) 2.992 0.654 ( 1.980 0.000 4.752) 5.148 0.719 ( 2.248 0.000 1.733) 2.838 0.974 ( 3.516 0.000 0.204) 3.522 1.103 ( 5.165 0.000 -1.569) 5.398 1.219 ( 1.962 0.000 9.803) 9.997 1.233 ( -0.239 0.000 4.392) 4.399 1.263 ( -2.076 0.000 4.490) 4.947 1.324 ( -1.852 0.000 5.595) 5.894 1.496 ( 3.468 0.000 6.730) 7.571 1.641 ( 3.031 0.000 0.170) 3.035 1.756 ( -1.539 0.000 1.467) 2.127 1.756 ( 0.831 0.000 1.253) 1.504 1.824 ( 0.336 0.000 0.907) 0.967 1.843 ( -2.802 0.000 -1.440) 3.151 2.056 ( 3.273 0.000 -4.863) 5.862 2.075 ( 2.094 0.000 -6.557) 6.883 2.117 ( 3.763 0.000 -1.087) 3.917 2.250 ( -4.313 0.000 -0.498) 4.342 2.631 ( 1.885 0.000 -4.567) 4.941 2.650 ( 1.723 0.000 -5.925) 6.171 2.712 ( 0.294 0.000 4.367) 4.377 2.886 ( -7.816 0.000 0.818) 7.859 9.269 ( -0.307 0.000 1.423) 1.456 9.286 ( -0.465 0.000 1.223) 1.309 9.481 ( -1.313 0.000 10.787) 10.866 9.512 ( -1.818 0.000 10.683) 10.836 10.307 ( -1.303 0.000 -1.639) 2.094 10.522 ( -10.452 0.000 -2.800) 10.821 15.509 ( -7.926 0.000 91.717) 92.059 15.654 ( -8.301 0.000 88.124) 88.514 20.392 ( 39.216 0.000 3.464) 39.368 20.761 ( 29.697 0.000 -4.418) 30.023 20.936 ( 1.899 0.000 -0.388) 1.938 20.945 ( 1.405 0.000 -0.753) 1.594 21.263 ( -0.318 0.000 -0.338) 0.464 21.282 ( -0.445 0.000 -0.326) 0.552 21.315 ( -0.245 0.000 0.194) 0.312 21.338 ( -1.039 0.000 0.866) 1.353 21.393 ( 1.687 0.000 -0.078) 1.689 21.595 ( 1.790 0.000 -1.578) 2.386 21.612 ( 0.026 0.000 -0.574) 0.574 21.667 ( 11.483 0.000 -8.569) 14.328 22.282 ( -32.384 0.000 -1.500) 32.419 22.575 ( -19.988 0.000 -4.005) 20.385 46.686 ( 1.856 0.000 -6.079) 6.356 46.708 ( 1.370 0.000 -6.894) 7.029 46.913 ( 9.739 0.000 0.251) 9.742 47.537 ( -20.898 0.000 9.982) 23.160 56.233 ( 0.404 0.000 0.728) 0.832 56.264 ( -0.351 0.000 0.416) 0.545 56.523 ( -0.012 0.000 -0.262) 0.262 56.526 ( -0.019 0.000 0.049) 0.053 ======================= Grid point 101 (24/50) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -2.992 0.000 4.864) 5.711 0.483 ( 2.992 0.000 4.864) 5.711 0.706 ( -2.537 0.000 -0.707) 2.634 0.706 ( 2.537 0.000 -0.707) 2.634 1.088 ( -5.808 0.000 0.429) 5.824 1.088 ( 5.808 0.000 0.429) 5.824 1.234 ( -0.011 0.000 4.746) 4.746 1.234 ( 0.011 0.000 4.746) 4.746 1.267 ( -2.967 0.000 4.321) 5.242 1.267 ( 2.967 0.000 4.321) 5.242 1.651 ( -8.558 0.000 7.081) 11.108 1.651 ( 8.558 0.000 7.081) 11.108 1.706 ( -2.834 0.000 0.886) 2.970 1.706 ( 2.834 0.000 0.886) 2.970 1.830 ( -0.043 0.000 -0.204) 0.208 1.830 ( 0.043 0.000 -0.204) 0.208 2.095 ( -0.378 0.000 -5.596) 5.609 2.095 ( 0.378 0.000 -5.596) 5.609 2.182 ( -2.617 0.000 -2.104) 3.357 2.182 ( 2.617 0.000 -2.104) 3.357 2.661 ( -0.712 0.000 -5.297) 5.345 2.661 ( 0.712 0.000 -5.297) 5.345 2.756 ( -4.246 0.000 2.380) 4.868 2.756 ( 4.246 0.000 2.380) 4.868 9.272 ( -0.565 0.000 1.810) 1.896 9.272 ( 0.565 0.000 1.810) 1.896 9.479 ( -1.020 0.000 10.732) 10.780 9.479 ( 1.020 0.000 10.732) 10.780 10.346 ( -5.361 0.000 -2.000) 5.722 10.346 ( 5.361 0.000 -2.000) 5.722 15.499 ( -5.095 0.000 90.104) 90.248 15.499 ( 5.095 0.000 90.104) 90.248 20.895 ( -2.693 0.000 0.831) 2.818 20.895 ( 2.693 0.000 0.831) 2.818 21.149 ( -4.290 0.000 4.023) 5.881 21.149 ( 4.290 0.000 4.023) 5.881 21.250 ( -2.453 0.000 0.479) 2.499 21.250 ( 2.453 0.000 0.479) 2.499 21.312 ( -0.624 0.000 -0.341) 0.711 21.312 ( 0.624 0.000 -0.341) 0.711 21.558 ( -24.812 0.000 -2.896) 24.980 21.558 ( 24.812 0.000 -2.896) 24.980 21.609 ( -0.233 0.000 -0.315) 0.391 21.609 ( 0.233 0.000 -0.315) 0.391 22.084 ( -24.290 0.000 -11.074) 26.696 22.084 ( 24.290 0.000 -11.074) 26.696 46.715 ( -0.661 0.000 -6.037) 6.073 46.715 ( 0.661 0.000 -6.037) 6.073 47.167 ( -14.503 0.000 4.666) 15.235 47.167 ( 14.503 0.000 4.666) 15.235 56.248 ( -0.903 0.000 0.703) 1.144 56.248 ( 0.903 0.000 0.703) 1.144 56.524 ( -0.101 0.000 -0.097) 0.140 56.524 ( 0.101 0.000 -0.097) 0.140 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 4.020 4.020 0.035) 5.685 0.458 ( 6.105 6.105 -6.099) 10.571 0.631 ( 2.332 2.332 5.442) 6.364 0.676 ( 3.275 3.275 6.558) 8.029 0.964 ( 1.205 1.205 -0.372) 1.744 1.028 ( 3.789 3.789 -1.960) 5.705 1.144 ( 1.032 1.032 12.934) 13.016 1.225 ( -2.762 -2.762 6.633) 7.697 1.302 ( 2.790 2.790 7.463) 8.442 1.370 ( 1.479 1.479 5.707) 6.079 1.540 ( -0.872 -0.872 1.837) 2.212 1.593 ( 0.746 0.746 -0.890) 1.381 1.636 ( -0.774 -0.774 0.150) 1.105 1.780 ( -0.099 -0.099 1.591) 1.598 1.801 ( -1.522 -1.522 1.224) 2.476 1.918 ( 0.070 0.070 -4.822) 4.823 1.969 ( 1.335 1.335 -3.102) 3.631 2.063 ( 2.496 2.496 -4.192) 5.481 2.089 ( 4.629 4.629 -3.649) 7.495 2.307 ( -3.711 -3.711 1.177) 5.379 2.608 ( 1.230 1.230 -4.150) 4.500 2.630 ( 1.912 1.912 -4.812) 5.520 2.712 ( -0.352 -0.352 3.838) 3.870 2.993 ( -5.833 -5.833 0.282) 8.254 9.272 ( -0.497 -0.497 0.374) 0.796 9.289 ( 0.013 0.013 1.169) 1.169 9.515 ( -1.287 -1.287 11.310) 11.456 9.524 ( -1.133 -1.133 10.558) 10.679 10.321 ( -3.634 -3.634 -1.556) 5.369 10.642 ( -8.136 -8.136 -3.188) 11.940 15.673 ( -15.147 -15.147 88.246) 90.809 15.749 ( -5.374 -5.374 87.410) 87.739 19.530 ( 5.105 5.105 3.615) 8.074 20.627 ( 38.800 38.800 -10.005) 55.776 20.919 ( -0.741 -0.741 0.199) 1.066 20.940 ( 0.288 0.288 -0.825) 0.920 21.268 ( 0.361 0.361 -0.953) 1.081 21.287 ( -0.449 -0.449 -0.088) 0.640 21.324 ( -1.189 -1.189 1.912) 2.546 21.335 ( -0.400 -0.400 0.494) 0.751 21.366 ( 0.875 0.875 0.547) 1.353 21.539 ( 7.846 7.846 -7.073) 13.159 21.603 ( 0.301 0.301 0.366) 0.561 21.612 ( 0.138 0.138 -0.705) 0.731 22.355 ( -27.701 -27.701 -0.818) 39.184 23.082 ( 2.816 2.816 -1.177) 4.153 46.671 ( 1.409 1.409 -5.807) 6.139 46.682 ( 1.648 1.648 -8.977) 9.274 46.793 ( 3.747 3.747 -0.185) 5.302 47.816 ( -17.090 -17.090 11.165) 26.623 56.231 ( 0.046 0.046 0.794) 0.797 56.262 ( 0.425 0.425 0.176) 0.626 56.522 ( -0.091 -0.091 -0.503) 0.520 56.525 ( 0.167 0.167 0.039) 0.239 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 5.756 3.023 3.644) 7.453 0.554 ( 1.900 5.094 0.559) 5.466 0.684 ( 2.518 2.341 2.849) 4.465 0.742 ( 2.286 1.893 2.107) 3.640 0.996 ( 2.613 2.052 1.022) 3.476 1.101 ( 2.478 -2.731 3.684) 5.213 1.165 ( -2.777 -3.960 7.201) 8.675 1.185 ( 1.347 1.405 1.157) 2.264 1.341 ( -0.233 3.661 3.569) 5.118 1.386 ( 0.296 4.132 6.194) 7.451 1.540 ( 4.058 4.076 7.011) 9.068 1.634 ( 2.718 -0.869 -0.497) 2.897 1.675 ( 2.833 -5.438 0.654) 6.166 1.749 ( -2.429 -1.139 2.024) 3.361 1.774 ( -1.117 -3.905 1.296) 4.264 1.873 ( -4.415 2.593 -0.805) 5.183 2.024 ( 2.955 -1.806 -4.290) 5.514 2.099 ( 0.231 0.472 -5.725) 5.749 2.177 ( 3.174 4.327 -2.861) 6.081 2.238 ( -1.918 -1.135 -0.626) 2.315 2.640 ( 1.636 0.745 -4.048) 4.429 2.670 ( 1.377 1.802 -5.892) 6.314 2.710 ( 0.595 -0.147 3.830) 3.879 2.859 ( -6.069 -2.290 0.447) 6.502 9.262 ( -0.303 -0.633 0.543) 0.888 9.282 ( -0.714 -0.453 1.106) 1.392 9.482 ( -1.125 0.047 12.292) 12.343 9.501 ( -1.268 -0.871 11.968) 12.066 10.249 ( -2.084 -4.934 -1.195) 5.487 10.436 ( -10.026 -7.537 -2.304) 12.753 15.443 ( -4.884 -5.056 91.517) 91.786 15.602 ( -7.813 -4.590 87.711) 88.178 19.898 ( 27.164 -21.829 2.971) 34.975 20.887 ( -3.292 -4.213 1.795) 5.640 20.947 ( 0.474 0.158 -0.983) 1.102 21.166 ( 3.193 5.252 1.062) 6.237 21.231 ( -4.378 -5.752 1.279) 7.341 21.277 ( -0.572 -0.457 -0.071) 0.735 21.298 ( 0.885 -0.926 -1.075) 1.672 21.322 ( -0.645 0.045 -0.004) 0.646 21.430 ( 5.049 4.592 -0.209) 6.828 21.609 ( 0.358 0.462 0.030) 0.585 21.614 ( -0.058 0.117 -0.552) 0.567 21.773 ( -21.143 -20.514 -5.192) 29.914 21.894 ( 26.463 22.418 -13.851) 37.346 22.964 ( -13.888 16.422 -3.921) 21.862 46.702 ( 1.521 1.370 -5.894) 6.240 46.719 ( 1.278 1.079 -7.914) 8.088 46.914 ( 7.822 0.190 2.691) 8.274 47.436 ( -17.065 -8.604 10.142) 21.635 56.235 ( 0.331 0.104 0.752) 0.828 56.261 ( -0.488 -0.264 0.563) 0.791 56.521 ( -0.051 -0.197 -0.510) 0.549 56.525 ( -0.141 -0.084 -0.001) 0.164 ======================= Grid point 108 (27/50) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -3.819 3.995 6.020) 8.172 0.526 ( 3.819 3.995 6.020) 8.172 0.740 ( -2.202 2.804 -1.402) 3.831 0.740 ( 2.202 2.804 -1.402) 3.831 1.085 ( -4.670 -2.482 4.635) 7.032 1.085 ( 4.670 -2.482 4.635) 7.032 1.155 ( -2.523 -1.424 2.701) 3.961 1.155 ( 2.523 -1.424 2.701) 3.961 1.362 ( -1.955 4.704 3.464) 6.160 1.362 ( 1.955 4.704 3.464) 6.160 1.676 ( -4.782 0.822 5.133) 7.063 1.676 ( 4.782 0.822 5.133) 7.063 1.702 ( -2.482 -1.216 0.482) 2.806 1.702 ( 2.482 -1.216 0.482) 2.806 1.763 ( -2.145 -3.023 1.360) 3.949 1.763 ( 2.145 -3.023 1.360) 3.949 2.077 ( -1.925 -1.114 -4.490) 5.011 2.077 ( 1.925 -1.114 -4.490) 5.011 2.218 ( -0.913 1.827 -3.146) 3.751 2.218 ( 0.913 1.827 -3.146) 3.751 2.670 ( -1.037 0.797 -3.983) 4.192 2.670 ( 1.037 0.797 -3.983) 4.192 2.756 ( -3.594 0.019 0.890) 3.703 2.756 ( 3.594 0.019 0.890) 3.703 9.265 ( -0.612 -0.651 1.019) 1.355 9.265 ( 0.612 -0.651 1.019) 1.355 9.478 ( -0.648 -0.022 12.561) 12.578 9.478 ( 0.648 -0.022 12.561) 12.578 10.272 ( -4.664 -6.422 -1.437) 8.066 10.272 ( 4.664 -6.422 -1.437) 8.066 15.456 ( -4.980 -3.621 89.329) 89.540 15.456 ( 4.980 -3.621 89.329) 89.540 20.552 ( -30.638 -32.354 4.681) 44.803 20.552 ( 30.638 -32.354 4.681) 44.803 20.976 ( -3.553 -2.295 -1.260) 4.413 20.976 ( 3.553 -2.295 -1.260) 4.413 21.261 ( -1.093 -0.084 0.029) 1.097 21.261 ( 1.093 -0.084 0.029) 1.097 21.313 ( -0.372 0.223 -0.723) 0.843 21.313 ( 0.372 0.223 -0.723) 0.843 21.527 ( -4.823 -0.217 -3.399) 5.904 21.527 ( 4.823 -0.217 -3.399) 5.904 21.615 ( -0.272 0.242 -0.206) 0.418 21.615 ( 0.272 0.242 -0.206) 0.418 22.519 ( -27.440 26.272 -8.617) 38.954 22.519 ( 27.440 26.272 -8.617) 38.954 46.726 ( -0.551 1.013 -6.436) 6.538 46.726 ( 0.551 1.013 -6.436) 6.538 47.126 ( -12.344 -3.545 6.028) 14.188 47.126 ( 12.344 -3.545 6.028) 14.188 56.246 ( -0.746 -0.115 0.775) 1.082 56.246 ( 0.746 -0.115 0.775) 1.082 56.522 ( -0.146 -0.229 -0.264) 0.379 56.522 ( 0.146 -0.229 -0.264) 0.379 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 5.862 5.862 6.513) 10.542 0.673 ( 4.419 4.419 1.482) 6.423 0.721 ( 1.495 1.495 5.127) 5.546 0.790 ( 2.380 2.380 -1.188) 3.570 1.014 ( -3.465 -3.465 5.560) 7.412 1.028 ( -2.197 -2.197 4.538) 5.499 1.107 ( 1.246 1.246 5.768) 6.031 1.237 ( 0.926 0.926 0.430) 1.378 1.401 ( 2.288 2.288 3.326) 4.640 1.455 ( 1.701 1.701 5.349) 5.866 1.557 ( -2.204 -2.204 -0.478) 3.153 1.636 ( 0.350 0.350 -0.566) 0.752 1.669 ( 5.417 5.417 8.015) 11.087 1.672 ( -4.952 -4.952 1.113) 7.091 1.722 ( -0.353 -0.353 0.383) 0.629 1.938 ( 0.766 0.766 -1.847) 2.141 1.975 ( -0.566 -0.566 -1.338) 1.559 2.099 ( -1.127 -1.127 -6.317) 6.515 2.216 ( -0.200 -0.200 -0.289) 0.404 2.238 ( 1.024 1.024 -3.460) 3.751 2.662 ( 1.273 1.273 -2.230) 2.866 2.703 ( -0.164 -0.164 3.581) 3.589 2.718 ( 2.049 2.049 -6.918) 7.501 2.805 ( -2.454 -2.454 -1.377) 3.734 9.248 ( -0.514 -0.514 -0.221) 0.760 9.265 ( -1.025 -1.025 0.354) 1.493 9.479 ( -0.199 -0.199 14.861) 14.864 9.487 ( -0.365 -0.365 14.547) 14.556 10.141 ( -4.149 -4.149 -0.350) 5.878 10.250 ( -8.762 -8.762 -1.130) 12.442 15.357 ( -1.974 -1.974 89.776) 89.820 15.483 ( -6.063 -6.063 87.107) 87.528 19.674 ( 1.055 1.055 2.958) 3.313 20.514 ( -30.215 -30.215 5.860) 43.130 20.949 ( 0.129 0.129 -0.914) 0.932 20.989 ( -3.652 -3.652 -1.342) 5.336 21.245 ( 0.634 0.634 -0.104) 0.903 21.268 ( -0.513 -0.513 -0.041) 0.727 21.310 ( 0.611 0.611 -1.388) 1.635 21.322 ( -0.042 -0.042 -0.252) 0.259 21.505 ( 2.130 2.130 -1.855) 3.538 21.559 ( -2.688 -2.688 -4.581) 5.953 21.616 ( 0.277 0.277 -0.098) 0.404 21.620 ( 0.066 0.066 -0.359) 0.371 22.494 ( 27.536 27.536 -11.814) 40.695 23.135 ( -0.397 -0.397 -5.712) 5.740 46.732 ( 1.329 1.329 -6.021) 6.308 46.748 ( 1.195 1.195 -9.942) 10.084 46.938 ( 2.666 2.666 7.797) 8.660 47.228 ( -10.075 -10.075 9.835) 17.313 56.238 ( 0.243 0.243 0.802) 0.873 56.254 ( -0.417 -0.417 0.824) 1.013 56.515 ( -0.236 -0.236 -0.679) 0.756 56.520 ( -0.359 -0.359 -0.180) 0.539 ======================= Grid point 115 (29/50) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -4.876 6.441 7.200) 10.821 0.640 ( 4.876 6.441 7.200) 10.821 0.802 ( -2.588 2.504 -1.747) 4.002 0.802 ( 2.588 2.504 -1.747) 4.002 0.973 ( -0.754 -6.563 7.528) 10.016 0.973 ( 0.754 -6.563 7.528) 10.016 1.188 ( -4.476 2.695 2.610) 5.840 1.188 ( 4.476 2.695 2.610) 5.840 1.448 ( -1.821 3.349 4.253) 5.711 1.448 ( 1.821 3.349 4.253) 5.711 1.576 ( -3.319 -6.766 0.547) 7.556 1.576 ( 3.319 -6.766 0.547) 7.556 1.665 ( -1.919 -1.212 0.560) 2.338 1.665 ( 1.919 -1.212 0.560) 2.338 1.838 ( -6.858 6.255 2.189) 9.536 1.838 ( 6.858 6.255 2.189) 9.536 2.045 ( -3.655 -2.295 -3.975) 5.868 2.045 ( 3.655 -2.295 -3.975) 5.868 2.232 ( -1.149 -0.366 -2.163) 2.476 2.232 ( 1.149 -0.366 -2.163) 2.476 2.688 ( -1.105 0.648 0.793) 1.506 2.688 ( 1.105 0.648 0.793) 1.506 2.761 ( -1.905 0.500 -4.699) 5.095 2.761 ( 1.905 0.500 -4.699) 5.095 9.247 ( -0.488 -0.872 -0.137) 1.009 9.247 ( 0.488 -0.872 -0.137) 1.009 9.480 ( -0.263 0.223 15.823) 15.826 9.480 ( 0.263 0.223 15.823) 15.826 10.119 ( -2.742 -6.691 -0.208) 7.234 10.119 ( 2.742 -6.691 -0.208) 7.234 15.376 ( -3.479 -3.318 87.665) 87.797 15.376 ( 3.479 -3.318 87.665) 87.797 19.927 ( -21.873 -22.930 3.345) 31.866 19.927 ( 21.873 -22.930 3.345) 31.866 20.956 ( -0.631 -0.410 -0.952) 1.213 20.956 ( 0.631 -0.410 -0.952) 1.213 21.256 ( -0.524 -0.231 -0.046) 0.574 21.256 ( 0.524 -0.231 -0.046) 0.574 21.319 ( -0.274 0.279 -0.776) 0.869 21.319 ( 0.274 0.279 -0.776) 0.869 21.532 ( -0.807 0.390 -2.992) 3.123 21.532 ( 0.807 0.390 -2.992) 3.123 21.620 ( -0.097 0.207 -0.218) 0.316 21.620 ( 0.097 0.207 -0.218) 0.316 22.959 ( -15.803 14.319 -8.330) 22.894 22.959 ( 15.803 14.319 -8.330) 22.894 46.754 ( -0.564 1.428 -8.130) 8.274 46.754 ( 0.564 1.428 -8.130) 8.274 47.042 ( -7.161 -3.734 9.475) 12.450 47.042 ( 7.161 -3.734 9.475) 12.450 56.245 ( -0.387 -0.018 0.878) 0.959 56.245 ( 0.387 -0.018 0.878) 0.959 56.514 ( -0.149 -0.418 -0.468) 0.645 56.514 ( 0.149 -0.418 -0.468) 0.645 ======================= Grid point 125 (30/50) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -0.000 -0.000 4.275) 4.275 0.751 ( 0.000 0.000 4.275) 4.275 0.837 ( 0.000 0.000 14.282) 14.282 0.837 ( 0.000 0.000 14.282) 14.282 0.854 ( -0.000 -0.000 -5.083) 5.083 0.854 ( 0.000 0.000 -5.083) 5.083 1.227 ( 0.000 0.000 4.156) 4.156 1.227 ( 0.000 0.000 4.156) 4.156 1.488 ( 0.000 0.000 5.742) 5.742 1.488 ( 0.000 0.000 5.742) 5.742 1.491 ( 0.000 0.000 0.042) 0.042 1.491 ( 0.000 0.000 0.042) 0.042 1.648 ( 0.000 0.000 -0.947) 0.947 1.648 ( 0.000 0.000 -0.947) 0.947 1.966 ( -0.000 -0.000 -2.500) 2.500 1.966 ( 0.000 0.000 -2.500) 2.500 1.966 ( -0.000 -0.000 -0.477) 0.477 1.966 ( -0.000 -0.000 -0.477) 0.477 2.223 ( 0.000 0.000 -1.284) 1.284 2.223 ( 0.000 0.000 -1.284) 1.284 2.694 ( -0.000 -0.000 3.745) 3.745 2.694 ( -0.000 -0.000 3.745) 3.745 2.769 ( 0.000 0.000 -8.224) 8.224 2.769 ( 0.000 0.000 -8.224) 8.224 9.236 ( 0.000 0.000 -0.483) 0.483 9.236 ( 0.000 0.000 -0.483) 0.483 9.484 ( 0.000 0.000 17.244) 17.244 9.484 ( 0.000 0.000 17.244) 17.244 10.041 ( 0.000 0.000 0.450) 0.450 10.041 ( 0.000 0.000 0.450) 0.450 15.338 ( 0.000 0.000 86.785) 86.785 15.338 ( 0.000 0.000 86.785) 86.785 19.675 ( 0.000 0.000 2.565) 2.565 19.675 ( 0.000 0.000 2.565) 2.565 20.952 ( -0.000 -0.000 -0.723) 0.723 20.952 ( 0.000 0.000 -0.723) 0.723 21.254 ( 0.000 0.000 -0.043) 0.043 21.254 ( 0.000 0.000 -0.043) 0.043 21.322 ( -0.000 -0.000 -0.782) 0.782 21.322 ( 0.000 0.000 -0.782) 0.782 21.537 ( 0.000 0.000 -2.825) 2.825 21.537 ( 0.000 0.000 -2.825) 2.825 21.623 ( 0.000 0.000 -0.228) 0.228 21.623 ( 0.000 0.000 -0.228) 0.228 23.110 ( 0.000 0.000 -8.204) 8.204 23.110 ( 0.000 0.000 -8.204) 8.204 46.773 ( 0.000 0.000 -10.185) 10.185 46.773 ( 0.000 0.000 -10.185) 10.185 46.997 ( -0.000 -0.000 12.333) 12.333 46.997 ( -0.000 -0.000 12.333) 12.333 56.245 ( 0.000 0.000 0.915) 0.915 56.245 ( 0.000 0.000 0.915) 0.915 56.509 ( 0.000 0.000 -0.517) 0.517 56.509 ( 0.000 0.000 -0.517) 0.517 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.146 ( 0.000 0.000 -0.130) 0.130 0.146 ( -0.000 -0.000 -0.130) 0.130 0.692 ( 0.000 0.000 6.090) 6.090 0.692 ( 0.000 0.000 6.090) 6.090 0.913 ( 0.000 0.000 -2.631) 2.631 0.913 ( 0.000 -0.000 -2.631) 2.631 1.354 ( 0.000 0.000 1.948) 1.948 1.354 ( -0.000 -0.000 1.948) 1.948 1.426 ( 0.000 0.000 6.542) 6.542 1.494 ( 0.000 0.000 15.080) 15.080 1.554 ( -0.000 -0.000 -1.085) 1.085 1.657 ( 0.000 0.000 0.659) 0.659 1.658 ( -0.000 -0.000 0.034) 0.034 1.658 ( 0.000 0.000 0.034) 0.034 1.766 ( 0.000 0.000 -10.165) 10.165 1.860 ( 0.000 0.000 0.754) 0.754 1.861 ( 0.000 0.000 -2.115) 2.115 1.861 ( 0.000 0.000 -2.115) 2.115 2.026 ( 0.000 0.000 -1.307) 1.307 2.431 ( 0.000 0.000 0.771) 0.771 2.511 ( 0.000 0.000 -2.282) 2.282 2.511 ( 0.000 0.000 -2.282) 2.282 2.784 ( -0.000 -0.000 1.977) 1.977 3.123 ( 0.000 0.000 -1.880) 1.880 9.295 ( -0.000 -0.000 0.474) 0.474 9.295 ( -0.000 -0.000 0.474) 0.474 9.734 ( 0.000 -0.000 7.045) 7.045 9.734 ( -0.000 -0.000 7.045) 7.045 10.367 ( -0.000 -0.000 -1.399) 1.399 10.788 ( 0.000 0.000 -0.664) 0.664 17.362 ( 0.000 0.000 38.941) 38.941 17.377 ( -0.000 -0.000 55.067) 55.067 19.459 ( 0.000 0.000 2.745) 2.745 19.459 ( 0.000 0.000 2.745) 2.745 20.922 ( 0.000 0.000 -0.410) 0.410 20.922 ( 0.000 0.000 -0.410) 0.410 21.250 ( 0.000 0.000 -0.433) 0.433 21.338 ( 0.000 0.000 0.303) 0.303 21.338 ( 0.000 0.000 0.303) 0.303 21.343 ( 0.000 0.000 0.131) 0.131 21.354 ( -0.000 -0.000 0.320) 0.320 21.373 ( 0.000 0.000 0.583) 0.583 21.592 ( 0.000 0.000 -0.672) 0.672 21.606 ( 0.000 0.000 0.404) 0.404 23.028 ( 0.000 0.000 1.450) 1.450 23.028 ( 0.000 0.000 1.450) 1.450 46.493 ( 0.000 0.000 -5.576) 5.576 46.493 ( 0.000 0.000 -5.576) 5.576 46.664 ( 0.000 0.000 -1.077) 1.077 48.354 ( 0.000 0.000 0.899) 0.899 56.245 ( -0.000 -0.000 0.422) 0.422 56.245 ( 0.000 0.000 0.422) 0.422 56.515 ( -0.000 -0.000 -0.336) 0.336 56.516 ( 0.000 0.000 -0.062) 0.062 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 9.302 0.000 2.334) 9.591 0.290 ( 9.459 0.000 -0.883) 9.501 0.731 ( 3.103 0.000 5.319) 6.157 0.752 ( 3.331 0.000 6.376) 7.194 0.916 ( 0.488 0.000 -2.557) 2.604 0.946 ( 4.221 0.000 -2.546) 4.929 1.322 ( -1.902 0.000 2.313) 2.994 1.345 ( -0.866 0.000 2.180) 2.346 1.443 ( -4.872 0.000 5.706) 7.503 1.447 ( 0.265 0.000 5.207) 5.214 1.569 ( 1.979 0.000 -0.947) 2.194 1.615 ( 1.594 0.000 9.379) 9.513 1.684 ( 2.669 0.000 -1.036) 2.862 1.756 ( 3.370 0.000 0.172) 3.374 1.802 ( 2.449 0.000 -6.687) 7.121 1.845 ( -0.248 0.000 0.723) 0.765 1.883 ( 2.050 0.000 -3.101) 3.717 1.903 ( 2.523 0.000 -2.961) 3.890 2.035 ( 0.983 0.000 -2.157) 2.371 2.379 ( -4.438 0.000 1.429) 4.662 2.519 ( 0.733 0.000 -2.664) 2.763 2.529 ( 1.150 0.000 -3.014) 3.227 2.779 ( -0.260 0.000 2.062) 2.078 3.051 ( -6.080 0.000 -0.863) 6.141 9.294 ( -0.129 0.000 0.582) 0.596 9.301 ( 0.421 0.000 0.550) 0.692 9.712 ( -1.821 0.000 7.184) 7.411 9.729 ( -0.627 0.000 7.094) 7.122 10.332 ( -2.854 0.000 -1.276) 3.126 10.697 ( -8.113 0.000 -0.665) 8.140 17.215 ( -10.688 0.000 46.781) 47.986 17.317 ( -5.407 0.000 55.107) 55.371 19.737 ( 25.436 0.000 2.538) 25.562 19.858 ( 33.906 0.000 -2.092) 33.970 20.922 ( -0.007 0.000 -0.390) 0.390 20.923 ( 0.123 0.000 -0.408) 0.426 21.252 ( 0.153 0.000 -0.410) 0.437 21.304 ( -1.204 0.000 0.925) 1.518 21.337 ( -0.425 0.000 0.731) 0.846 21.363 ( 1.089 0.000 -0.201) 1.108 21.367 ( -0.007 0.000 -0.186) 0.186 21.409 ( 3.483 0.000 -0.796) 3.573 21.595 ( 0.264 0.000 -0.607) 0.662 21.608 ( 0.233 0.000 0.328) 0.402 22.831 ( -18.507 0.000 0.910) 18.529 22.901 ( -12.170 0.000 0.539) 12.181 46.507 ( 1.253 0.000 -5.729) 5.864 46.514 ( 1.713 0.000 -5.983) 6.223 46.740 ( 7.110 0.000 -0.209) 7.113 48.153 ( -17.313 0.000 3.856) 17.737 56.242 ( -0.192 0.000 0.338) 0.389 56.258 ( 0.845 0.000 0.182) 0.865 56.515 ( 0.003 0.000 -0.333) 0.333 56.517 ( 0.092 0.000 -0.401) 0.411 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 7.922 0.000 4.476) 9.099 0.478 ( 7.921 0.000 0.278) 7.926 0.760 ( -2.015 0.000 4.242) 4.696 0.768 ( -0.893 0.000 2.783) 2.922 0.962 ( 4.548 0.000 -1.435) 4.770 1.083 ( 6.015 0.000 -0.412) 6.029 1.296 ( -0.443 0.000 1.773) 1.827 1.313 ( -2.301 0.000 2.226) 3.201 1.342 ( -3.078 0.000 2.037) 3.691 1.417 ( -2.845 0.000 3.687) 4.657 1.636 ( 3.820 0.000 -0.086) 3.821 1.689 ( 4.338 0.000 8.592) 9.625 1.761 ( 3.893 0.000 -0.745) 3.964 1.786 ( -0.090 0.000 3.248) 3.249 1.838 ( 0.685 0.000 -0.488) 0.841 1.843 ( -0.173 0.000 0.896) 0.913 1.937 ( 2.542 0.000 -5.526) 6.082 1.953 ( 1.871 0.000 -4.645) 5.007 2.070 ( 2.216 0.000 -4.031) 4.600 2.259 ( -6.533 0.000 1.081) 6.622 2.538 ( 0.952 0.000 -3.509) 3.636 2.548 ( 0.604 0.000 -3.736) 3.784 2.782 ( 0.701 0.000 2.331) 2.434 2.912 ( -6.079 0.000 1.027) 6.165 9.292 ( 0.089 0.000 0.828) 0.833 9.306 ( -0.056 0.000 0.753) 0.755 9.676 ( -1.116 0.000 7.413) 7.497 9.705 ( -1.542 0.000 7.288) 7.450 10.280 ( -1.099 0.000 -0.983) 1.475 10.490 ( -10.149 0.000 -0.671) 10.171 17.038 ( -4.456 0.000 54.360) 54.542 17.173 ( -7.483 0.000 55.388) 55.892 20.458 ( 40.326 0.000 2.655) 40.413 20.682 ( 38.335 0.000 -2.943) 38.448 20.924 ( 0.759 0.000 -0.565) 0.946 20.929 ( 0.648 0.000 -0.721) 0.969 21.256 ( 0.274 0.000 -0.228) 0.357 21.284 ( -0.838 0.000 0.486) 0.969 21.318 ( -1.316 0.000 0.068) 1.318 21.369 ( 0.367 0.000 2.037) 2.070 21.393 ( 1.474 0.000 0.082) 1.476 21.501 ( 6.231 0.000 -4.741) 7.829 21.601 ( 0.280 0.000 -0.428) 0.512 21.617 ( 0.907 0.000 -0.176) 0.924 22.267 ( -34.149 0.000 -0.228) 34.150 22.510 ( -24.849 0.000 -2.236) 24.949 46.539 ( 1.531 0.000 -6.260) 6.445 46.550 ( 1.341 0.000 -6.622) 6.756 46.956 ( 13.197 0.000 2.306) 13.397 47.720 ( -21.712 0.000 6.650) 22.708 56.242 ( 0.288 0.000 0.188) 0.344 56.267 ( -0.145 0.000 0.065) 0.159 56.515 ( -0.004 0.000 -0.387) 0.387 56.517 ( -0.064 0.000 -0.710) 0.713 ======================= Grid point 150 (34/50) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.494 0.000 4.032) 4.062 0.581 ( 0.494 0.000 4.032) 4.062 0.723 ( -0.778 0.000 1.668) 1.841 0.723 ( 0.778 0.000 1.668) 1.841 1.080 ( -5.252 0.000 -0.700) 5.299 1.080 ( 5.252 0.000 -0.700) 5.299 1.302 ( -0.828 0.000 1.790) 1.972 1.302 ( 0.828 0.000 1.790) 1.972 1.339 ( -3.902 0.000 3.000) 4.922 1.339 ( 3.902 0.000 3.000) 4.922 1.711 ( -2.674 0.000 0.402) 2.704 1.711 ( 2.674 0.000 0.402) 2.704 1.809 ( -1.148 0.000 5.211) 5.336 1.809 ( 1.148 0.000 5.211) 5.336 1.833 ( -0.315 0.000 1.583) 1.614 1.833 ( 0.315 0.000 1.583) 1.614 1.971 ( -0.367 0.000 -5.899) 5.910 1.971 ( 0.367 0.000 -5.899) 5.910 2.134 ( -4.471 0.000 -2.365) 5.058 2.134 ( 4.471 0.000 -2.365) 5.058 2.552 ( -0.266 0.000 -3.962) 3.971 2.552 ( 0.266 0.000 -3.962) 3.971 2.817 ( -2.889 0.000 2.272) 3.676 2.817 ( 2.889 0.000 2.272) 3.676 9.299 ( -0.476 0.000 0.940) 1.054 9.299 ( 0.476 0.000 0.940) 1.054 9.675 ( -0.950 0.000 7.437) 7.498 9.675 ( 0.950 0.000 7.437) 7.498 10.319 ( -5.223 0.000 -0.746) 5.276 10.319 ( 5.223 0.000 -0.746) 5.276 17.040 ( -4.094 0.000 55.811) 55.961 17.040 ( 4.094 0.000 55.811) 55.961 20.911 ( -0.555 0.000 0.705) 0.897 20.911 ( 0.555 0.000 0.705) 0.897 21.205 ( -3.193 0.000 0.914) 3.321 21.205 ( 3.193 0.000 0.914) 3.321 21.263 ( -2.527 0.000 0.542) 2.585 21.263 ( 2.527 0.000 0.542) 2.585 21.340 ( -10.101 0.000 3.502) 10.691 21.340 ( 10.101 0.000 3.502) 10.691 21.494 ( -24.548 0.000 -3.228) 24.760 21.494 ( 24.549 0.000 -3.228) 24.760 21.602 ( -0.434 0.000 -0.374) 0.572 21.602 ( 0.434 0.000 -0.374) 0.572 21.901 ( -28.991 0.000 -6.543) 29.720 21.901 ( 28.991 0.000 -6.543) 29.720 46.561 ( -0.348 0.000 -6.731) 6.740 46.561 ( 0.348 0.000 -6.731) 6.740 47.291 ( -18.422 0.000 5.369) 19.189 47.291 ( 18.422 0.000 5.369) 19.189 56.255 ( -0.779 0.000 0.102) 0.786 56.255 ( 0.779 0.000 0.102) 0.786 56.516 ( -0.052 0.000 -0.571) 0.574 56.516 ( 0.052 0.000 -0.571) 0.574 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.17 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 7.028 7.028 3.921) 10.685 0.386 ( 7.013 7.013 -1.261) 9.998 0.750 ( 2.187 2.187 5.749) 6.528 0.782 ( 0.993 0.993 4.097) 4.331 0.934 ( 1.418 1.418 -2.651) 3.324 0.998 ( 5.334 5.334 -1.253) 7.647 1.303 ( -1.927 -1.927 3.493) 4.430 1.319 ( -1.670 -1.670 2.825) 3.682 1.434 ( -1.457 -1.457 4.030) 4.527 1.477 ( 1.266 1.266 4.200) 4.566 1.566 ( 0.408 0.408 -1.441) 1.552 1.636 ( -1.013 -1.013 -0.173) 1.443 1.652 ( 2.712 2.712 8.800) 9.600 1.784 ( 2.031 2.031 -2.962) 4.125 1.827 ( -1.013 -1.013 1.360) 1.976 1.836 ( 1.332 1.332 -1.585) 2.461 1.906 ( 0.927 0.927 -2.827) 3.116 1.922 ( 2.101 2.101 -4.582) 5.461 2.062 ( 2.399 2.399 -3.117) 4.608 2.342 ( -3.250 -3.250 1.986) 5.007 2.529 ( 0.812 0.812 -2.849) 3.071 2.541 ( 1.036 1.036 -3.622) 3.907 2.774 ( -0.298 -0.298 2.095) 2.137 2.995 ( -4.731 -4.731 -0.179) 6.693 9.279 ( -0.733 -0.733 0.278) 1.074 9.309 ( 0.127 0.127 0.792) 0.812 9.713 ( -0.403 -0.403 7.109) 7.132 9.721 ( -0.202 -0.202 7.882) 7.887 10.292 ( -3.266 -3.266 -1.123) 4.753 10.608 ( -7.829 -7.829 -0.623) 11.089 17.114 ( -7.712 -7.712 50.600) 51.762 17.257 ( -5.369 -5.369 55.076) 55.597 19.597 ( 4.873 4.873 2.543) 7.346 20.488 ( 38.371 38.371 -3.942) 54.407 20.922 ( -0.066 -0.066 0.053) 0.108 20.924 ( 0.112 0.112 -0.648) 0.667 21.253 ( 0.181 0.181 -0.448) 0.516 21.295 ( -0.669 -0.669 0.825) 1.255 21.342 ( -0.581 -0.581 0.103) 0.827 21.358 ( 0.540 0.540 1.264) 1.477 21.378 ( 1.395 1.395 0.468) 2.028 21.449 ( 3.537 3.537 -2.600) 5.638 21.597 ( 0.233 0.233 -0.539) 0.632 21.610 ( 0.179 0.179 0.254) 0.358 22.344 ( -30.557 -30.557 -0.308) 43.215 23.073 ( 1.046 1.046 -0.040) 1.480 46.522 ( 1.212 1.212 -5.973) 6.214 46.529 ( 1.392 1.392 -6.107) 6.416 46.804 ( 5.956 5.956 0.695) 8.451 47.990 ( -14.128 -14.128 5.698) 20.777 56.242 ( -0.073 -0.073 0.241) 0.262 56.263 ( 0.392 0.392 0.117) 0.567 56.512 ( -0.181 -0.181 -0.613) 0.665 56.520 ( 0.090 0.090 -0.309) 0.334 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.33 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 7.392 4.911 5.149) 10.261 0.538 ( 6.808 4.869 -0.451) 8.382 0.770 ( -1.785 0.758 2.478) 3.147 0.784 ( -0.406 1.431 3.407) 3.718 0.992 ( 4.574 2.608 -1.346) 5.435 1.131 ( 5.332 4.192 0.204) 6.785 1.251 ( -2.736 -2.755 4.175) 5.701 1.284 ( -1.751 -2.926 3.753) 5.070 1.379 ( -2.019 3.125 0.699) 3.786 1.464 ( -2.199 3.329 2.190) 4.552 1.617 ( 3.869 -2.030 -0.257) 4.376 1.662 ( 3.241 -4.848 1.285) 5.972 1.719 ( 1.957 0.790 3.308) 3.924 1.801 ( -1.790 -3.342 1.590) 4.111 1.810 ( 0.782 0.849 5.148) 5.276 1.858 ( 0.997 1.892 -1.331) 2.519 1.932 ( 1.543 -0.480 -3.875) 4.199 1.961 ( 1.186 0.529 -5.541) 5.691 2.117 ( 2.442 3.393 -3.948) 5.750 2.255 ( -4.538 -0.315 1.746) 4.872 2.549 ( 0.979 0.951 -3.490) 3.748 2.562 ( 0.690 1.224 -4.284) 4.509 2.775 ( 0.565 -0.571 2.209) 2.350 2.885 ( -4.930 -2.383 1.138) 5.592 9.270 ( -0.034 -1.493 0.265) 1.517 9.301 ( -0.897 -0.910 0.709) 1.461 9.701 ( -0.268 2.066 8.134) 8.397 9.718 ( -0.413 1.175 8.361) 8.454 10.229 ( -1.775 -4.350 -0.768) 4.761 10.410 ( -9.598 -6.995 -0.527) 11.888 16.980 ( -3.497 -4.699 54.864) 55.176 17.115 ( -7.259 -5.056 55.197) 55.902 19.953 ( 27.171 -21.169 2.085) 34.507 20.915 ( -0.733 -0.571 0.928) 1.314 20.928 ( 0.276 0.136 -0.758) 0.818 21.155 ( 14.902 12.369 -1.296) 19.410 21.256 ( -1.015 -0.514 0.037) 1.138 21.279 ( -0.960 -0.538 0.422) 1.179 21.316 ( -4.004 -2.821 0.287) 4.906 21.337 ( -3.981 -5.849 3.995) 8.125 21.433 ( 2.505 3.037 0.545) 3.974 21.600 ( -1.966 -1.886 -0.909) 2.872 21.607 ( 0.726 1.309 -0.429) 1.557 21.661 ( -18.935 -19.683 -5.322) 27.826 21.697 ( 19.541 14.839 -5.766) 25.205 22.906 ( -16.795 15.265 -1.832) 22.769 46.551 ( 1.339 1.023 -6.298) 6.519 46.560 ( 1.190 0.884 -6.555) 6.720 46.986 ( 11.163 2.830 3.143) 11.937 47.632 ( -18.189 -7.735 7.327) 21.080 56.243 ( 0.267 0.050 0.117) 0.296 56.266 ( -0.268 -0.105 0.098) 0.304 56.510 ( 0.004 -0.350 -0.642) 0.731 56.519 ( -0.222 -0.073 -0.433) 0.492 ======================= Grid point 157 (37/50) ======================= q-point: (-0.50 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -0.752 4.236 3.436) 5.506 0.630 ( 0.752 4.236 3.436) 5.506 0.742 ( -1.347 1.667 1.451) 2.588 0.742 ( 1.347 1.667 1.451) 2.588 1.113 ( -5.805 2.642 -0.224) 6.382 1.113 ( 5.805 2.642 -0.224) 6.382 1.245 ( -1.817 -3.171 4.405) 5.724 1.245 ( 1.817 -3.171 4.405) 5.724 1.401 ( -3.205 3.837 0.765) 5.057 1.401 ( 3.205 3.837 0.765) 5.057 1.697 ( -3.160 -1.418 0.146) 3.467 1.697 ( 3.160 -1.418 0.146) 3.467 1.743 ( -3.698 -5.938 1.041) 7.072 1.743 ( 3.698 -5.938 1.041) 7.072 1.850 ( -1.901 2.016 5.098) 5.802 1.850 ( 1.901 2.016 5.098) 5.802 1.963 ( -0.982 -0.495 -5.473) 5.583 1.963 ( 0.982 -0.495 -5.473) 5.583 2.171 ( -3.131 2.639 -1.594) 4.394 2.171 ( 3.131 2.639 -1.594) 4.394 2.565 ( -0.377 1.191 -4.185) 4.368 2.565 ( 0.377 1.191 -4.185) 4.368 2.806 ( -2.501 -1.073 2.057) 3.411 2.806 ( 2.501 -1.073 2.057) 3.411 9.279 ( -0.893 -1.622 0.484) 1.914 9.279 ( 0.893 -1.622 0.484) 1.914 9.705 ( -0.590 2.580 8.619) 9.016 9.705 ( 0.590 2.580 8.619) 9.016 10.253 ( -4.508 -5.734 -0.521) 7.313 10.253 ( 4.508 -5.734 -0.521) 7.313 16.988 ( -3.927 -4.440 55.572) 55.887 16.988 ( 3.927 -4.440 55.572) 55.887 20.646 ( -34.817 -34.080 4.099) 48.893 20.646 ( 34.817 -34.080 4.099) 48.893 20.945 ( -2.633 -1.725 -1.655) 3.556 20.945 ( 2.633 -1.725 -1.655) 3.556 21.263 ( -1.000 -0.173 0.179) 1.030 21.263 ( 1.000 -0.173 0.179) 1.030 21.302 ( -1.527 -0.190 -0.362) 1.581 21.302 ( 1.527 -0.190 -0.362) 1.581 21.464 ( -1.187 0.482 -2.446) 2.761 21.464 ( 1.187 0.482 -2.446) 2.761 21.611 ( -0.195 0.249 -0.162) 0.355 21.611 ( 0.195 0.249 -0.162) 0.355 22.384 ( -31.685 26.674 -4.432) 41.654 22.384 ( 31.685 26.674 -4.432) 41.654 46.570 ( -0.290 0.789 -6.617) 6.670 46.570 ( 0.290 0.789 -6.617) 6.670 47.270 ( -15.628 -1.796 5.975) 16.828 47.270 ( 15.628 -1.796 5.975) 16.828 56.254 ( -0.695 -0.069 0.091) 0.704 56.254 ( 0.695 -0.069 0.091) 0.704 56.513 ( -0.269 -0.283 -0.527) 0.655 56.513 ( 0.269 -0.283 -0.527) 0.655 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 5.121 5.121 -1.425) 7.382 0.652 ( 6.323 6.323 5.554) 10.526 0.778 ( -0.291 -0.291 -0.481) 0.633 0.814 ( 0.701 0.701 3.702) 3.832 1.063 ( 3.954 3.954 0.230) 5.597 1.174 ( -2.476 -2.476 7.708) 8.466 1.228 ( -1.954 -1.954 4.628) 5.390 1.240 ( 2.846 2.846 -0.011) 4.025 1.437 ( 1.837 1.837 0.306) 2.616 1.526 ( 1.135 1.135 2.309) 2.812 1.545 ( -1.720 -1.720 -0.678) 2.525 1.608 ( 0.107 0.107 -1.672) 1.678 1.703 ( -5.477 -5.477 1.666) 7.923 1.718 ( -1.641 -1.641 -0.453) 2.365 1.850 ( 2.764 2.764 7.593) 8.540 1.906 ( 1.933 1.933 -2.084) 3.437 1.924 ( 0.156 0.156 -2.984) 2.992 1.968 ( -0.030 -0.030 -4.192) 4.192 2.181 ( 2.393 2.393 -2.651) 4.299 2.244 ( -0.813 -0.813 2.538) 2.786 2.574 ( 1.334 1.334 -3.977) 4.401 2.591 ( 1.189 1.189 -5.234) 5.497 2.763 ( -0.346 -0.346 1.999) 2.058 2.825 ( -2.940 -2.940 1.345) 4.370 9.244 ( -0.742 -0.742 -0.153) 1.060 9.271 ( -1.629 -1.629 0.210) 2.313 9.745 ( 1.678 1.678 9.653) 9.940 9.747 ( 1.409 1.409 10.211) 10.404 10.134 ( -3.564 -3.564 -0.277) 5.047 10.238 ( -8.063 -8.063 -0.189) 11.404 16.889 ( -2.825 -2.825 55.296) 55.440 16.988 ( -6.214 -6.214 54.922) 55.620 19.728 ( 0.767 0.767 2.081) 2.347 20.635 ( -34.290 -34.290 5.408) 48.794 20.932 ( 0.240 0.240 -0.667) 0.749 20.956 ( -2.779 -2.779 -1.865) 4.350 21.247 ( 0.799 0.799 0.327) 1.176 21.270 ( -0.546 -0.546 0.208) 0.799 21.283 ( 1.242 1.242 -1.225) 2.141 21.317 ( -0.465 -0.465 -0.304) 0.725 21.473 ( 0.990 0.990 -1.131) 1.800 21.473 ( -0.139 -0.139 -3.386) 3.392 21.611 ( 0.309 0.309 -0.294) 0.527 21.617 ( 0.065 0.065 -0.020) 0.094 22.309 ( 29.544 29.544 -6.051) 42.218 23.044 ( -2.235 -2.235 -3.067) 4.405 46.575 ( 1.041 1.041 -6.357) 6.525 46.580 ( 0.852 0.852 -6.481) 6.592 47.076 ( 5.760 5.760 5.163) 9.644 47.433 ( -10.263 -10.263 7.956) 16.552 56.245 ( 0.220 0.220 -0.008) 0.312 56.261 ( -0.331 -0.331 0.100) 0.479 56.504 ( -0.137 -0.137 -0.527) 0.561 56.513 ( -0.387 -0.387 -0.339) 0.643 ======================= Grid point 164 (39/50) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -1.807 4.288 0.233) 4.659 0.730 ( 1.807 4.288 0.233) 4.659 0.785 ( -3.002 2.378 2.322) 4.479 0.785 ( 3.002 2.378 2.322) 4.479 1.130 ( -1.834 -2.454 6.411) 7.106 1.130 ( 1.834 -2.454 6.411) 7.106 1.231 ( -2.393 3.062 1.494) 4.163 1.231 ( 2.393 3.062 1.494) 4.163 1.488 ( -3.309 4.216 0.048) 5.360 1.488 ( 3.309 4.216 0.048) 5.360 1.590 ( -4.601 -7.082 0.840) 8.487 1.590 ( 4.601 -7.082 0.840) 8.487 1.661 ( -3.378 -2.536 -0.755) 4.291 1.661 ( 3.378 -2.536 -0.755) 4.291 1.900 ( -1.574 2.318 2.149) 3.531 1.900 ( 1.574 2.318 2.149) 3.531 1.954 ( -1.307 -0.285 -3.258) 3.522 1.954 ( 1.307 -0.285 -3.258) 3.522 2.220 ( -1.469 1.709 0.740) 2.372 2.220 ( 1.469 1.709 0.740) 2.372 2.598 ( -0.605 1.695 -5.090) 5.399 2.598 ( 0.605 1.695 -5.090) 5.399 2.774 ( -1.601 -1.696 1.691) 2.881 2.774 ( 1.601 -1.696 1.691) 2.881 9.244 ( -0.742 -1.451 -0.138) 1.636 9.244 ( 0.742 -1.451 -0.138) 1.636 9.764 ( -0.092 2.471 10.723) 11.005 9.764 ( 0.092 2.471 10.723) 11.005 10.118 ( -2.596 -5.887 0.004) 6.434 10.118 ( 2.596 -5.887 0.004) 6.434 16.887 ( -2.694 -4.248 55.036) 55.265 16.887 ( 2.694 -4.248 55.036) 55.265 19.989 ( -23.237 -24.188 2.422) 33.629 19.989 ( 23.237 -24.188 2.422) 33.629 20.938 ( -0.329 0.043 -0.717) 0.790 20.938 ( 0.329 0.043 -0.717) 0.790 21.258 ( -0.498 -0.191 0.228) 0.580 21.258 ( 0.498 -0.191 0.228) 0.580 21.304 ( -0.763 0.172 -0.655) 1.021 21.304 ( 0.763 0.172 -0.655) 1.021 21.480 ( -0.204 0.733 -1.917) 2.062 21.480 ( 0.204 0.733 -1.917) 2.062 21.616 ( -0.178 0.199 -0.160) 0.312 21.616 ( 0.178 0.199 -0.160) 0.312 22.824 ( -18.156 14.226 -4.641) 23.528 22.824 ( 18.156 14.226 -4.641) 23.528 46.589 ( -0.166 0.802 -6.422) 6.474 46.589 ( 0.166 0.802 -6.422) 6.474 47.229 ( -8.671 -1.723 7.139) 11.364 47.229 ( 8.671 -1.723 7.139) 11.364 56.252 ( -0.438 -0.044 0.000) 0.440 56.252 ( 0.438 -0.044 0.000) 0.440 56.505 ( -0.283 -0.341 -0.341) 0.559 56.505 ( 0.283 -0.341 -0.341) 0.559 ======================= Grid point 174 (40/50) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 0.000 -2.720) 2.720 0.774 ( 0.000 0.000 -2.720) 2.720 0.826 ( 0.000 0.000 2.800) 2.800 0.826 ( 0.000 0.000 2.800) 2.800 1.087 ( 0.000 0.000 10.170) 10.170 1.087 ( 0.000 0.000 10.170) 10.170 1.288 ( 0.000 0.000 1.290) 1.290 1.288 ( 0.000 0.000 1.290) 1.290 1.492 ( 0.000 0.000 -0.005) 0.005 1.492 ( 0.000 0.000 -0.005) 0.005 1.556 ( 0.000 0.000 1.145) 1.145 1.556 ( 0.000 0.000 1.145) 1.145 1.614 ( 0.000 0.000 -2.181) 2.181 1.614 ( 0.000 0.000 -2.181) 2.181 1.928 ( -0.000 -0.000 -2.499) 2.499 1.928 ( -0.000 -0.000 -2.499) 2.499 1.951 ( -0.000 -0.000 0.695) 0.695 1.951 ( 0.000 0.000 0.695) 0.695 2.238 ( 0.000 0.000 2.365) 2.365 2.238 ( 0.000 0.000 2.365) 2.365 2.621 ( 0.000 0.000 -6.046) 6.046 2.621 ( 0.000 0.000 -6.046) 6.046 2.751 ( -0.000 -0.000 1.807) 1.807 2.751 ( 0.000 0.000 1.807) 1.807 9.227 ( 0.000 0.000 -0.355) 0.355 9.227 ( 0.000 0.000 -0.355) 0.355 9.793 ( 0.000 0.000 11.689) 11.689 9.793 ( 0.000 0.000 11.689) 11.689 10.049 ( 0.000 0.000 0.317) 0.317 10.049 ( 0.000 0.000 0.317) 0.317 16.838 ( 0.000 0.000 54.737) 54.737 16.838 ( 0.000 0.000 54.737) 54.737 19.721 ( 0.000 0.000 1.810) 1.810 19.721 ( 0.000 0.000 1.810) 1.810 20.939 ( 0.000 0.000 -0.488) 0.488 20.939 ( 0.000 0.000 -0.488) 0.488 21.256 ( 0.000 0.000 0.259) 0.259 21.256 ( 0.000 0.000 0.259) 0.259 21.306 ( -0.000 -0.000 -0.732) 0.732 21.306 ( 0.000 0.000 -0.732) 0.732 21.488 ( 0.000 0.000 -1.750) 1.750 21.488 ( 0.000 0.000 -1.750) 1.750 21.619 ( 0.000 0.000 -0.160) 0.160 21.619 ( 0.000 0.000 -0.160) 0.160 22.974 ( 0.000 0.000 -4.746) 4.746 22.974 ( 0.000 0.000 -4.746) 4.746 46.598 ( 0.000 0.000 -6.345) 6.345 46.598 ( 0.000 0.000 -6.345) 6.345 47.209 ( 0.000 0.000 7.705) 7.705 47.209 ( 0.000 0.000 7.705) 7.705 56.252 ( 0.000 0.000 -0.081) 0.081 56.252 ( 0.000 0.000 -0.081) 0.081 56.501 ( -0.000 -0.000 -0.201) 0.201 56.501 ( 0.000 0.000 -0.201) 0.201 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.159 ( -0.000 -0.000 0.000) 0.000 0.159 ( -0.000 -0.000 0.000) 0.000 0.779 ( -0.000 0.000 0.000) 0.000 0.779 ( 0.000 -0.000 0.000) 0.000 0.861 ( -0.000 -0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 1.374 ( -0.000 -0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.541 ( -0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 -0.000) 0.000 1.595 ( -0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.657 ( -0.000 -0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 -0.000) 0.000 2.440 ( -0.000 -0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.803 ( -0.000 -0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 9.300 ( -0.000 -0.000 0.000) 0.000 9.300 ( -0.000 -0.000 0.000) 0.000 9.809 ( -0.000 0.000 0.000) 0.000 9.809 ( -0.000 0.000 0.000) 0.000 10.352 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 17.774 ( 0.000 0.000 0.000) 0.000 17.957 ( -0.000 0.000 0.000) 0.000 19.489 ( 0.000 0.000 0.000) 0.000 19.489 ( -0.000 -0.000 0.000) 0.000 20.917 ( -0.000 -0.000 0.000) 0.000 20.917 ( -0.000 0.000 0.000) 0.000 21.246 ( 0.000 0.000 0.000) 0.000 21.341 ( -0.000 0.000 0.000) 0.000 21.341 ( 0.000 0.000 0.000) 0.000 21.342 ( 0.000 0.000 -0.000) 0.000 21.357 ( -0.000 0.000 0.000) 0.000 21.383 ( 0.000 0.000 0.000) 0.000 21.585 ( -0.000 -0.000 0.000) 0.000 21.610 ( 0.000 0.000 0.000) 0.000 23.044 ( -0.000 0.000 0.000) 0.000 23.044 ( -0.000 0.000 0.000) 0.000 46.434 ( 0.000 0.000 0.000) 0.000 46.434 ( 0.000 0.000 0.000) 0.000 46.652 ( 0.000 0.000 0.000) 0.000 48.364 ( 0.000 0.000 0.000) 0.000 56.249 ( 0.000 0.000 0.000) 0.000 56.249 ( 0.000 0.000 0.000) 0.000 56.512 ( 0.000 0.000 0.000) 0.000 56.515 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 198 (42/50) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 9.240 0.000 0.000) 9.240 0.315 ( 10.507 0.000 0.000) 10.507 0.823 ( 3.966 0.000 0.000) 3.966 0.848 ( -1.252 0.000 0.000) 1.252 0.853 ( -0.997 0.000 0.000) 0.997 0.890 ( 9.101 0.000 -0.000) 9.101 1.345 ( -2.082 0.000 0.000) 2.082 1.366 ( -0.703 0.000 0.000) 0.703 1.476 ( -6.892 0.000 0.000) 6.892 1.518 ( -2.272 0.000 -0.000) 2.272 1.575 ( 2.477 0.000 -0.000) 2.477 1.644 ( 4.119 0.000 0.000) 4.119 1.716 ( 4.159 0.000 0.000) 4.159 1.735 ( 1.223 0.000 0.000) 1.223 1.797 ( 6.138 0.000 0.000) 6.138 1.852 ( 1.059 0.000 0.000) 1.059 1.859 ( 1.725 0.000 0.000) 1.725 1.869 ( 0.215 0.000 -0.000) 0.215 1.978 ( -0.483 0.000 -0.000) 0.483 2.398 ( -3.974 0.000 -0.000) 3.974 2.491 ( 0.373 0.000 0.000) 0.373 2.495 ( 0.596 0.000 0.000) 0.596 2.800 ( -0.159 0.000 0.000) 0.159 3.040 ( -5.159 0.000 -0.000) 5.159 9.300 ( -0.027 0.000 0.000) 0.027 9.307 ( 0.495 0.000 0.000) 0.495 9.789 ( -1.711 0.000 0.000) 1.711 9.805 ( -0.576 0.000 0.000) 0.576 10.318 ( -2.734 0.000 0.000) 2.734 10.692 ( -8.137 0.000 0.000) 8.137 17.704 ( -5.517 0.000 0.000) 5.517 17.897 ( -5.367 0.000 0.000) 5.367 19.764 ( 25.280 0.000 0.000) 25.280 19.839 ( 31.177 0.000 0.000) 31.177 20.917 ( 0.012 0.000 0.000) 0.012 20.919 ( 0.113 0.000 -0.000) 0.113 21.247 ( 0.185 0.000 0.000) 0.185 21.320 ( -1.382 0.000 0.000) 1.382 21.348 ( -0.863 0.000 -0.000) 0.863 21.354 ( 1.251 0.000 -0.000) 1.251 21.357 ( 1.445 0.000 0.000) 1.445 21.407 ( 1.573 0.000 -0.000) 1.573 21.588 ( 0.330 0.000 -0.000) 0.330 21.612 ( 0.147 0.000 0.000) 0.147 22.842 ( -18.971 0.000 0.000) 18.971 22.908 ( -13.089 0.000 0.000) 13.089 46.446 ( 1.046 0.000 -0.000) 1.046 46.450 ( 1.345 0.000 -0.000) 1.345 46.738 ( 8.036 0.000 0.000) 8.036 48.192 ( -15.235 0.000 0.000) 15.235 56.245 ( -0.269 0.000 0.000) 0.269 56.260 ( 0.750 0.000 0.000) 0.750 56.512 ( -0.142 0.000 0.000) 0.142 56.512 ( -0.110 0.000 0.000) 0.110 ======================= Grid point 200 (43/50) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 8.824 0.000 0.000) 8.824 0.523 ( 8.524 0.000 0.000) 8.524 0.805 ( -2.875 0.000 0.000) 2.875 0.807 ( -3.450 0.000 -0.000) 3.450 0.936 ( 6.399 0.000 0.000) 6.399 1.080 ( 6.417 0.000 -0.000) 6.417 1.312 ( -0.726 0.000 0.000) 0.726 1.344 ( -1.318 0.000 -0.000) 1.318 1.352 ( -3.753 0.000 0.000) 3.753 1.461 ( -3.299 0.000 0.000) 3.299 1.647 ( 3.933 0.000 -0.000) 3.933 1.746 ( 5.074 0.000 0.000) 5.074 1.749 ( -0.005 0.000 0.000) 0.005 1.796 ( 3.107 0.000 0.000) 3.107 1.860 ( -0.267 0.000 0.000) 0.267 1.870 ( 0.143 0.000 -0.000) 0.143 1.900 ( 1.913 0.000 0.000) 1.913 1.943 ( 6.753 0.000 -0.000) 6.753 1.960 ( -1.171 0.000 0.000) 1.171 2.275 ( -7.443 0.000 -0.000) 7.443 2.502 ( 0.574 0.000 0.000) 0.574 2.508 ( 0.503 0.000 0.000) 0.503 2.805 ( 0.828 0.000 0.000) 0.828 2.922 ( -5.152 0.000 0.000) 5.152 9.301 ( 0.204 0.000 0.000) 0.204 9.314 ( 0.063 0.000 0.000) 0.063 9.755 ( -1.052 0.000 0.000) 1.052 9.782 ( -1.448 0.000 0.000) 1.448 10.270 ( -0.925 0.000 0.000) 0.925 10.485 ( -10.199 0.000 0.000) 10.199 17.606 ( -2.446 0.000 0.000) 2.446 17.755 ( -7.288 0.000 0.000) 7.288 20.487 ( 41.114 0.000 0.000) 41.114 20.651 ( 40.660 0.000 0.000) 40.660 20.918 ( 0.045 0.000 0.000) 0.045 20.920 ( 0.005 0.000 0.000) 0.005 21.254 ( 0.470 0.000 0.000) 0.470 21.291 ( -1.282 0.000 0.000) 1.282 21.319 ( -2.017 0.000 0.000) 2.017 21.394 ( 1.833 0.000 0.000) 1.833 21.412 ( 5.603 0.000 0.000) 5.603 21.431 ( 0.513 0.000 -0.000) 0.513 21.597 ( 0.391 0.000 -0.000) 0.391 21.616 ( 0.344 0.000 0.000) 0.344 22.265 ( -34.848 0.000 0.000) 34.848 22.487 ( -26.721 0.000 0.000) 26.721 46.471 ( 1.198 0.000 0.000) 1.198 46.479 ( 1.086 0.000 0.000) 1.086 46.981 ( 14.766 0.000 0.000) 14.766 47.789 ( -21.280 0.000 0.000) 21.280 56.244 ( 0.226 0.000 0.000) 0.226 56.268 ( -0.171 0.000 0.000) 0.171 56.508 ( -0.090 0.000 -0.000) 0.090 56.511 ( -0.094 0.000 0.000) 0.094 ======================= Grid point 202 (44/50) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -1.892 0.000 0.000) 1.892 0.625 ( 1.892 0.000 0.000) 1.892 0.745 ( -0.668 0.000 0.000) 0.668 0.745 ( 0.668 0.000 0.000) 0.668 1.072 ( -5.572 0.000 -0.000) 5.572 1.072 ( 5.572 0.000 0.000) 5.572 1.317 ( -1.043 0.000 0.000) 1.043 1.317 ( 1.043 0.000 0.000) 1.043 1.376 ( -4.380 0.000 0.000) 4.380 1.376 ( 4.380 0.000 0.000) 4.380 1.722 ( -2.707 0.000 0.000) 2.707 1.722 ( 2.707 0.000 0.000) 2.707 1.838 ( -3.237 0.000 -0.000) 3.237 1.838 ( 3.237 0.000 -0.000) 3.237 1.842 ( -1.371 0.000 0.000) 1.371 1.842 ( 1.371 0.000 0.000) 1.371 1.934 ( -1.276 0.000 -0.000) 1.276 1.934 ( 1.276 0.000 -0.000) 1.276 2.103 ( -8.295 0.000 0.000) 8.295 2.103 ( 8.295 0.000 0.000) 8.295 2.511 ( -0.183 0.000 0.000) 0.183 2.511 ( 0.183 0.000 0.000) 0.183 2.840 ( -2.614 0.000 0.000) 2.614 2.840 ( 2.614 0.000 0.000) 2.614 9.309 ( -0.449 0.000 0.000) 0.449 9.309 ( 0.449 0.000 0.000) 0.449 9.754 ( -0.907 0.000 0.000) 0.907 9.754 ( 0.907 0.000 0.000) 0.907 10.312 ( -5.337 0.000 0.000) 5.337 10.312 ( 5.337 0.000 0.000) 5.337 17.626 ( -4.133 0.000 0.000) 4.133 17.626 ( 4.133 0.000 0.000) 4.133 20.919 ( -0.076 0.000 0.000) 0.076 20.919 ( 0.076 0.000 0.000) 0.076 21.208 ( -6.601 0.000 0.000) 6.601 21.208 ( 6.601 0.000 0.000) 6.601 21.268 ( -0.883 0.000 0.000) 0.883 21.268 ( 0.883 0.000 0.000) 0.883 21.422 ( -40.165 0.000 0.000) 40.165 21.422 ( 40.165 0.000 0.000) 40.165 21.426 ( -1.001 0.000 -0.000) 1.001 21.426 ( 1.001 0.000 -0.000) 1.001 21.597 ( -1.090 0.000 0.000) 1.090 21.597 ( 1.090 0.000 0.000) 1.090 21.831 ( -30.720 0.000 0.000) 30.720 21.831 ( 30.720 0.000 0.000) 30.720 46.488 ( -0.232 0.000 0.000) 0.232 46.488 ( 0.232 0.000 0.000) 0.232 47.348 ( -19.688 0.000 0.000) 19.688 47.348 ( 19.688 0.000 0.000) 19.688 56.255 ( -0.782 0.000 0.000) 0.782 56.255 ( 0.782 0.000 0.000) 0.782 56.508 ( -0.108 0.000 0.000) 0.108 56.508 ( 0.108 0.000 0.000) 0.108 ======================= Grid point 212 (45/50) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 6.859 6.859 0.000) 9.700 0.411 ( 7.873 7.873 0.000) 11.134 0.831 ( -1.281 -1.281 0.000) 1.811 0.857 ( 3.539 3.539 0.000) 5.005 0.858 ( -0.089 -0.089 -0.000) 0.126 0.980 ( 7.259 7.259 -0.000) 10.265 1.332 ( -1.480 -1.480 0.000) 2.093 1.347 ( -1.235 -1.235 0.000) 1.747 1.461 ( -1.987 -1.987 0.000) 2.810 1.549 ( 0.236 0.236 0.000) 0.334 1.566 ( -0.176 -0.176 -0.000) 0.249 1.633 ( -1.098 -1.098 -0.000) 1.553 1.682 ( 3.385 3.385 0.000) 4.787 1.742 ( 0.349 0.349 0.000) 0.493 1.857 ( 0.736 0.736 0.000) 1.040 1.860 ( -0.863 -0.863 -0.000) 1.221 1.884 ( 1.719 1.719 0.000) 2.431 1.906 ( 6.044 6.044 -0.000) 8.547 1.976 ( -0.238 -0.238 0.000) 0.337 2.369 ( -2.813 -2.813 -0.000) 3.978 2.498 ( 0.533 0.533 0.000) 0.753 2.501 ( 0.599 0.599 0.000) 0.847 2.796 ( -0.255 -0.255 -0.000) 0.360 2.991 ( -4.090 -4.090 -0.000) 5.784 9.282 ( -0.830 -0.830 0.000) 1.173 9.318 ( 0.165 0.165 0.000) 0.234 9.789 ( -0.183 -0.183 0.000) 0.259 9.805 ( 0.232 0.232 0.000) 0.329 10.280 ( -3.120 -3.120 0.000) 4.413 10.603 ( -7.811 -7.811 0.000) 11.047 17.642 ( -4.917 -4.917 0.000) 6.954 17.836 ( -5.393 -5.393 0.000) 7.626 19.624 ( 4.775 4.775 0.000) 6.752 20.450 ( 37.447 37.447 0.000) 52.958 20.917 ( 0.043 0.043 0.000) 0.061 20.922 ( 0.192 0.192 0.000) 0.272 21.249 ( 0.153 0.153 -0.000) 0.216 21.308 ( -0.985 -0.985 0.000) 1.393 21.341 ( -0.635 -0.635 0.000) 0.898 21.372 ( 1.358 1.358 -0.000) 1.920 21.381 ( 3.019 3.019 0.000) 4.270 21.424 ( 1.225 1.225 -0.000) 1.732 21.591 ( 0.295 0.295 -0.000) 0.417 21.613 ( 0.101 0.101 0.000) 0.142 22.341 ( -31.773 -31.773 0.000) 44.934 23.073 ( 0.387 0.387 0.000) 0.547 46.459 ( 1.071 1.071 -0.000) 1.515 46.463 ( 1.167 1.167 -0.000) 1.650 46.812 ( 6.865 6.865 0.000) 9.709 48.048 ( -12.769 -12.769 -0.000) 18.059 56.244 ( -0.158 -0.158 0.000) 0.223 56.265 ( 0.370 0.370 0.000) 0.524 56.503 ( -0.332 -0.332 0.000) 0.470 56.517 ( 0.063 0.063 0.000) 0.089 ======================= Grid point 214 (46/50) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 7.361 4.135 0.000) 8.443 0.585 ( 7.665 5.344 0.000) 9.344 0.790 ( -2.662 -0.564 0.000) 2.721 0.836 ( -2.310 1.509 0.000) 2.760 0.966 ( 6.462 2.963 -0.000) 7.109 1.133 ( 5.126 4.654 -0.000) 6.923 1.298 ( -1.050 -1.209 0.000) 1.601 1.322 ( -1.290 -1.957 0.000) 2.344 1.381 ( -3.532 2.506 0.000) 4.331 1.488 ( -3.408 2.448 0.000) 4.196 1.627 ( 3.820 -1.889 0.000) 4.262 1.681 ( 3.706 -7.493 -0.000) 8.359 1.742 ( -0.661 -0.748 0.000) 0.998 1.770 ( 4.424 2.160 0.000) 4.923 1.827 ( -2.357 -3.407 0.000) 4.143 1.873 ( 0.305 0.476 -0.000) 0.565 1.919 ( 1.485 1.377 -0.000) 2.024 1.965 ( -0.821 0.343 -0.000) 0.890 2.028 ( 5.649 5.414 0.000) 7.825 2.281 ( -5.418 0.400 -0.000) 5.432 2.511 ( 0.633 0.776 0.000) 1.001 2.515 ( 0.600 0.672 0.000) 0.900 2.798 ( 0.605 -0.682 -0.000) 0.912 2.896 ( -4.274 -2.270 -0.000) 4.839 9.273 ( 0.034 -1.801 0.000) 1.802 9.308 ( -0.997 -1.109 0.000) 1.491 9.787 ( 0.196 2.697 0.000) 2.704 9.808 ( -0.200 2.156 0.000) 2.165 10.220 ( -1.579 -4.153 0.000) 4.443 10.406 ( -9.592 -6.879 0.000) 11.804 17.554 ( -2.277 -4.307 0.000) 4.872 17.696 ( -7.137 -5.225 0.000) 8.845 19.975 ( 27.187 -20.866 0.000) 34.271 20.919 ( 0.163 0.178 0.000) 0.241 20.925 ( 0.013 0.302 0.000) 0.303 21.139 ( 17.579 13.946 0.000) 22.439 21.254 ( 0.387 0.041 -0.000) 0.389 21.285 ( -1.067 -0.509 -0.000) 1.182 21.313 ( -3.184 -0.908 0.000) 3.311 21.407 ( 1.769 1.170 -0.000) 2.121 21.444 ( 0.415 0.968 0.000) 1.053 21.563 ( -27.534 -28.850 0.000) 39.881 21.596 ( 9.116 9.402 0.000) 13.096 21.608 ( -0.598 -1.471 -0.000) 1.588 21.646 ( 8.642 4.730 0.000) 9.852 22.888 ( -17.900 14.819 0.000) 23.239 46.484 ( 1.123 1.049 -0.000) 1.537 46.489 ( 1.040 0.928 0.000) 1.393 47.020 ( 12.626 3.594 0.000) 13.128 47.708 ( -18.039 -7.189 -0.000) 19.419 56.243 ( 0.228 -0.038 0.000) 0.231 56.267 ( -0.312 -0.099 0.000) 0.327 56.500 ( 0.086 -0.351 0.000) 0.361 56.514 ( -0.308 0.017 0.000) 0.308 ======================= Grid point 216 (47/50) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -3.236 3.010 0.000) 4.420 0.662 ( 3.236 3.010 0.000) 4.420 0.766 ( -3.093 1.964 0.000) 3.664 0.766 ( 3.093 1.964 0.000) 3.664 1.107 ( -6.019 3.232 -0.000) 6.832 1.107 ( 6.019 3.232 0.000) 6.832 1.297 ( -0.794 -1.793 0.000) 1.961 1.297 ( 0.794 -1.793 0.000) 1.961 1.404 ( -4.217 2.586 0.000) 4.947 1.404 ( 4.217 2.586 0.000) 4.947 1.703 ( -2.959 -1.729 0.000) 3.427 1.703 ( 2.959 -1.729 0.000) 3.427 1.762 ( -3.650 -6.572 -0.000) 7.517 1.762 ( 3.650 -6.572 0.000) 7.517 1.849 ( -2.705 1.066 0.000) 2.907 1.849 ( 2.705 1.066 -0.000) 2.907 1.945 ( -1.008 0.851 -0.000) 1.319 1.945 ( 1.008 0.851 -0.000) 1.319 2.153 ( -6.259 3.827 0.000) 7.336 2.153 ( 6.259 3.827 0.000) 7.336 2.521 ( -0.137 0.799 0.000) 0.811 2.521 ( 0.137 0.799 0.000) 0.811 2.827 ( -2.269 -1.257 0.000) 2.594 2.827 ( 2.269 -1.257 0.000) 2.594 9.284 ( -1.018 -1.982 0.000) 2.228 9.284 ( 1.018 -1.982 0.000) 2.228 9.797 ( -0.671 3.618 0.000) 3.680 9.797 ( 0.671 3.618 0.000) 3.680 10.248 ( -4.599 -5.536 0.000) 7.197 10.248 ( 4.599 -5.536 0.000) 7.197 17.571 ( -3.878 -4.656 0.000) 6.059 17.571 ( 3.878 -4.656 0.000) 6.059 20.694 ( -38.903 -36.590 0.000) 53.406 20.694 ( 38.903 -36.590 0.000) 53.406 20.923 ( -0.157 0.307 -0.000) 0.345 20.923 ( 0.157 0.307 0.000) 0.345 21.266 ( -0.737 -0.175 0.000) 0.758 21.266 ( 0.737 -0.175 0.000) 0.758 21.298 ( -2.938 -0.594 0.000) 2.997 21.298 ( 2.938 -0.594 0.000) 2.997 21.438 ( -0.969 1.002 0.000) 1.394 21.438 ( 0.969 1.002 0.000) 1.394 21.610 ( -0.315 0.254 0.000) 0.405 21.610 ( 0.315 0.254 0.000) 0.405 22.339 ( -33.050 26.743 0.000) 42.515 22.339 ( 33.050 26.743 0.000) 42.515 46.499 ( -0.178 0.934 0.000) 0.951 46.499 ( 0.178 0.934 0.000) 0.951 47.333 ( -16.811 -1.283 0.000) 16.860 47.333 ( 16.811 -1.283 0.000) 16.860 56.254 ( -0.732 -0.115 0.000) 0.741 56.254 ( 0.732 -0.115 0.000) 0.741 56.506 ( -0.395 -0.190 0.000) 0.438 56.506 ( 0.395 -0.190 0.000) 0.438 ======================= Grid point 228 (48/50) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 4.819 4.819 0.000) 6.815 0.713 ( 5.946 5.946 0.000) 8.408 0.773 ( -1.190 -1.190 0.000) 1.683 0.856 ( -0.019 -0.019 0.000) 0.026 1.061 ( 5.886 5.886 -0.000) 8.324 1.239 ( 3.601 3.601 -0.000) 5.092 1.266 ( -1.570 -1.570 0.000) 2.220 1.277 ( -1.874 -1.874 0.000) 2.650 1.429 ( 1.033 1.033 0.000) 1.462 1.535 ( -1.271 -1.271 0.000) 1.798 1.559 ( 0.012 0.012 0.000) 0.017 1.588 ( -0.446 -0.446 -0.000) 0.630 1.714 ( -2.098 -2.098 0.000) 2.967 1.725 ( -5.906 -5.906 0.000) 8.352 1.828 ( 2.990 2.990 0.000) 4.228 1.887 ( 0.535 0.535 -0.000) 0.757 1.945 ( 0.955 0.955 -0.000) 1.351 1.968 ( -0.113 -0.113 -0.000) 0.160 2.140 ( 5.118 5.118 0.000) 7.239 2.281 ( -0.770 -0.770 0.000) 1.089 2.529 ( 0.796 0.796 -0.000) 1.126 2.532 ( 0.733 0.733 -0.000) 1.037 2.783 ( -0.438 -0.438 0.000) 0.619 2.839 ( -2.805 -2.805 -0.000) 3.966 9.242 ( -0.840 -0.840 0.000) 1.188 9.273 ( -1.873 -1.873 0.000) 2.649 9.847 ( 2.535 2.535 0.000) 3.584 9.857 ( 2.040 2.040 0.000) 2.885 10.131 ( -3.317 -3.317 0.000) 4.691 10.237 ( -7.925 -7.925 0.000) 11.207 17.468 ( -2.753 -2.753 0.000) 3.893 17.565 ( -6.292 -6.292 0.000) 8.898 19.750 ( 0.651 0.651 0.000) 0.920 20.700 ( -39.020 -39.020 0.000) 55.182 20.925 ( 0.301 0.301 0.000) 0.426 20.930 ( 0.150 0.150 -0.000) 0.213 21.256 ( 0.164 0.164 0.000) 0.233 21.264 ( 2.267 2.267 -0.000) 3.206 21.273 ( -0.605 -0.605 -0.000) 0.855 21.312 ( -0.615 -0.615 0.000) 0.870 21.437 ( 1.427 1.427 0.000) 2.018 21.461 ( 0.490 0.490 0.000) 0.693 21.607 ( 0.375 0.375 -0.000) 0.531 21.617 ( -0.003 -0.003 0.000) 0.005 22.248 ( 29.975 29.975 0.000) 42.390 23.013 ( -2.964 -2.964 0.000) 4.191 46.508 ( 1.030 1.030 -0.000) 1.456 46.511 ( 0.922 0.922 0.000) 1.304 47.130 ( 6.849 6.849 0.000) 9.686 47.516 ( -10.247 -10.247 -0.000) 14.491 56.244 ( 0.168 0.168 0.000) 0.237 56.262 ( -0.413 -0.413 0.000) 0.584 56.497 ( 0.038 0.038 0.000) 0.054 56.510 ( -0.357 -0.357 0.000) 0.504 ======================= Grid point 230 (49/50) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -3.261 2.185 0.000) 3.926 0.723 ( 3.261 2.185 0.000) 3.926 0.821 ( -3.430 2.789 0.000) 4.421 0.821 ( 3.430 2.789 0.000) 4.421 1.198 ( -6.208 4.984 -0.000) 7.961 1.198 ( 6.208 4.984 0.000) 7.961 1.251 ( -0.395 -2.187 0.000) 2.222 1.251 ( 0.395 -2.187 0.000) 2.222 1.479 ( -4.068 4.180 0.000) 5.833 1.479 ( 4.068 4.180 0.000) 5.833 1.602 ( -5.010 -7.678 -0.000) 9.168 1.602 ( 5.010 -7.678 0.000) 9.168 1.653 ( -3.573 -3.156 0.000) 4.767 1.653 ( 3.573 -3.156 0.000) 4.767 1.879 ( -1.523 1.488 0.000) 2.130 1.879 ( 1.523 1.488 -0.000) 2.130 1.960 ( -0.545 0.461 0.000) 0.714 1.960 ( 0.545 0.461 0.000) 0.714 2.235 ( -3.590 3.419 0.000) 4.957 2.235 ( 3.590 3.419 0.000) 4.957 2.539 ( -0.075 0.834 -0.000) 0.837 2.539 ( 0.075 0.834 0.000) 0.837 2.792 ( -1.424 -1.782 0.000) 2.281 2.792 ( 1.424 -1.782 0.000) 2.281 9.242 ( -0.841 -1.674 0.000) 1.873 9.242 ( 0.841 -1.674 0.000) 1.873 9.878 ( -0.212 3.384 0.000) 3.391 9.878 ( 0.212 3.384 0.000) 3.391 10.118 ( -2.628 -5.632 0.000) 6.215 10.118 ( 2.628 -5.632 0.000) 6.215 17.465 ( -2.574 -4.494 0.000) 5.179 17.465 ( 2.574 -4.494 0.000) 5.179 20.015 ( -23.890 -24.771 0.000) 34.414 20.015 ( 23.890 -24.771 0.000) 34.414 20.930 ( -0.149 0.300 0.000) 0.335 20.930 ( 0.149 0.300 0.000) 0.335 21.262 ( -0.392 -0.167 0.000) 0.426 21.262 ( 0.392 -0.167 0.000) 0.426 21.296 ( -1.016 0.097 0.000) 1.021 21.296 ( 1.016 0.097 0.000) 1.021 21.460 ( -0.646 0.905 0.000) 1.111 21.460 ( 0.646 0.905 0.000) 1.111 21.615 ( -0.255 0.201 0.000) 0.325 21.615 ( 0.255 0.201 0.000) 0.325 22.776 ( -18.936 14.090 0.000) 23.603 22.776 ( 18.936 14.090 0.000) 23.603 46.521 ( -0.091 0.931 0.000) 0.936 46.521 ( 0.091 0.931 0.000) 0.936 47.304 ( -9.436 -1.238 0.000) 9.517 47.304 ( 9.436 -1.238 0.000) 9.517 56.251 ( -0.504 -0.136 0.000) 0.522 56.251 ( 0.504 -0.136 0.000) 0.522 56.502 ( -0.383 -0.189 0.000) 0.427 56.502 ( 0.383 -0.189 0.000) 0.427 ======================= Grid point 250 (50/50) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.000 0.000 0.000) 0.000 0.746 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 -0.000) 0.000 1.274 ( -0.000 -0.000 -0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.562 ( -0.000 -0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 9.223 ( 0.000 0.000 0.000) 0.000 9.223 ( 0.000 0.000 0.000) 0.000 9.917 ( 0.000 0.000 0.000) 0.000 9.917 ( 0.000 0.000 0.000) 0.000 10.052 ( 0.000 0.000 0.000) 0.000 10.052 ( 0.000 0.000 0.000) 0.000 17.413 ( 0.000 0.000 0.000) 0.000 17.413 ( 0.000 0.000 0.000) 0.000 19.741 ( 0.000 0.000 0.000) 0.000 19.741 ( 0.000 0.000 0.000) 0.000 20.933 ( 0.000 0.000 0.000) 0.000 20.933 ( 0.000 0.000 0.000) 0.000 21.260 ( -0.000 -0.000 -0.000) 0.000 21.260 ( 0.000 0.000 0.000) 0.000 21.297 ( 0.000 0.000 0.000) 0.000 21.297 ( 0.000 0.000 0.000) 0.000 21.470 ( 0.000 0.000 0.000) 0.000 21.470 ( 0.000 0.000 0.000) 0.000 21.617 ( 0.000 0.000 0.000) 0.000 21.617 ( 0.000 0.000 0.000) 0.000 22.925 ( 0.000 0.000 0.000) 0.000 22.925 ( 0.000 0.000 0.000) 0.000 46.532 ( 0.000 0.000 0.000) 0.000 46.532 ( 0.000 0.000 0.000) 0.000 47.290 ( 0.000 0.000 0.000) 0.000 47.290 ( 0.000 0.000 0.000) 0.000 56.250 ( 0.000 0.000 0.000) 0.000 56.250 ( 0.000 0.000 0.000) 0.000 56.499 ( 0.000 0.000 0.000) 0.000 56.499 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 0.339 0.339 0.318 0.000 -0.000 0.000 3/15552 20.0 0.218 0.218 0.268 0.000 -0.000 0.000 3/15552 30.0 0.185 0.185 0.238 0.000 -0.000 0.000 3/15552 40.0 0.161 0.161 0.211 0.000 -0.000 0.000 3/15552 50.0 0.140 0.140 0.187 0.000 -0.000 0.000 3/15552 60.0 0.123 0.123 0.166 0.000 0.000 0.000 3/15552 70.0 0.109 0.109 0.150 0.000 0.000 0.000 3/15552 80.0 0.098 0.098 0.138 0.000 0.000 0.000 3/15552 90.0 0.089 0.089 0.129 0.000 0.000 0.000 3/15552 100.0 0.081 0.081 0.123 0.000 0.000 0.000 3/15552 110.0 0.075 0.075 0.119 0.000 0.000 0.000 3/15552 120.0 0.070 0.070 0.116 0.000 0.000 0.000 3/15552 130.0 0.066 0.066 0.114 0.000 0.000 0.000 3/15552 140.0 0.062 0.062 0.112 0.000 0.000 0.000 3/15552 150.0 0.059 0.059 0.111 0.000 0.000 0.000 3/15552 160.0 0.056 0.056 0.110 0.000 0.000 0.000 3/15552 170.0 0.053 0.053 0.109 0.000 -0.000 0.000 3/15552 180.0 0.051 0.051 0.108 0.000 -0.000 0.000 3/15552 190.0 0.049 0.049 0.107 0.000 -0.000 0.000 3/15552 200.0 0.048 0.048 0.106 0.000 -0.000 0.000 3/15552 210.0 0.046 0.046 0.105 0.000 -0.000 0.000 3/15552 220.0 0.045 0.045 0.104 0.000 -0.000 0.000 3/15552 230.0 0.043 0.043 0.102 0.000 -0.000 0.000 3/15552 240.0 0.042 0.042 0.101 0.000 -0.000 0.000 3/15552 250.0 0.041 0.041 0.099 0.000 -0.000 0.000 3/15552 260.0 0.040 0.040 0.098 0.000 -0.000 0.000 3/15552 270.0 0.039 0.039 0.096 0.000 -0.000 0.000 3/15552 280.0 0.038 0.038 0.095 0.000 -0.000 0.000 3/15552 290.0 0.037 0.037 0.093 0.000 -0.000 0.000 3/15552 300.0 0.037 0.037 0.092 0.000 -0.000 0.000 3/15552 310.0 0.036 0.036 0.090 0.000 -0.000 0.000 3/15552 320.0 0.035 0.035 0.089 0.000 -0.000 0.000 3/15552 330.0 0.034 0.034 0.087 0.000 -0.000 0.000 3/15552 340.0 0.034 0.034 0.086 0.000 -0.000 0.000 3/15552 350.0 0.033 0.033 0.084 0.000 -0.000 0.000 3/15552 360.0 0.032 0.032 0.083 0.000 -0.000 0.000 3/15552 370.0 0.032 0.032 0.081 0.000 -0.000 0.000 3/15552 380.0 0.031 0.031 0.080 0.000 -0.000 0.000 3/15552 390.0 0.031 0.031 0.079 0.000 -0.000 0.000 3/15552 400.0 0.030 0.030 0.077 0.000 -0.000 0.000 3/15552 410.0 0.029 0.029 0.076 0.000 -0.000 0.000 3/15552 420.0 0.029 0.029 0.075 0.000 -0.000 0.000 3/15552 430.0 0.028 0.028 0.074 0.000 -0.000 0.000 3/15552 440.0 0.028 0.028 0.072 0.000 -0.000 0.000 3/15552 450.0 0.028 0.028 0.071 0.000 -0.000 0.000 3/15552 460.0 0.027 0.027 0.070 0.000 -0.000 0.000 3/15552 470.0 0.027 0.027 0.069 0.000 -0.000 0.000 3/15552 480.0 0.026 0.026 0.068 0.000 -0.000 0.000 3/15552 490.0 0.026 0.026 0.067 0.000 -0.000 0.000 3/15552 500.0 0.025 0.025 0.066 0.000 -0.000 0.000 3/15552 510.0 0.025 0.025 0.065 0.000 -0.000 0.000 3/15552 520.0 0.025 0.025 0.064 0.000 -0.000 0.000 3/15552 530.0 0.024 0.024 0.063 0.000 -0.000 0.000 3/15552 540.0 0.024 0.024 0.062 0.000 -0.000 0.000 3/15552 550.0 0.024 0.024 0.061 0.000 -0.000 0.000 3/15552 560.0 0.023 0.023 0.060 0.000 -0.000 0.000 3/15552 570.0 0.023 0.023 0.059 0.000 -0.000 0.000 3/15552 580.0 0.023 0.023 0.059 0.000 -0.000 0.000 3/15552 590.0 0.022 0.022 0.058 0.000 -0.000 0.000 3/15552 600.0 0.022 0.022 0.057 0.000 -0.000 0.000 3/15552 610.0 0.022 0.022 0.056 0.000 -0.000 0.000 3/15552 620.0 0.021 0.021 0.055 0.000 -0.000 0.000 3/15552 630.0 0.021 0.021 0.055 0.000 -0.000 0.000 3/15552 640.0 0.021 0.021 0.054 0.000 -0.000 0.000 3/15552 650.0 0.021 0.021 0.053 0.000 -0.000 0.000 3/15552 660.0 0.020 0.020 0.053 0.000 -0.000 0.000 3/15552 670.0 0.020 0.020 0.052 0.000 -0.000 0.000 3/15552 680.0 0.020 0.020 0.051 0.000 -0.000 0.000 3/15552 690.0 0.020 0.020 0.051 0.000 -0.000 0.000 3/15552 700.0 0.019 0.019 0.050 0.000 -0.000 0.000 3/15552 710.0 0.019 0.019 0.049 0.000 -0.000 0.000 3/15552 720.0 0.019 0.019 0.049 0.000 -0.000 0.000 3/15552 730.0 0.019 0.019 0.048 0.000 -0.000 0.000 3/15552 740.0 0.019 0.019 0.048 0.000 -0.000 0.000 3/15552 750.0 0.018 0.018 0.047 0.000 -0.000 0.000 3/15552 760.0 0.018 0.018 0.046 0.000 -0.000 0.000 3/15552 770.0 0.018 0.018 0.046 0.000 -0.000 0.000 3/15552 780.0 0.018 0.018 0.045 0.000 -0.000 0.000 3/15552 790.0 0.018 0.018 0.045 0.000 -0.000 0.000 3/15552 800.0 0.017 0.017 0.044 0.000 -0.000 0.000 3/15552 810.0 0.017 0.017 0.044 0.000 -0.000 0.000 3/15552 820.0 0.017 0.017 0.043 0.000 -0.000 0.000 3/15552 830.0 0.017 0.017 0.043 0.000 -0.000 0.000 3/15552 840.0 0.017 0.017 0.043 0.000 -0.000 0.000 3/15552 850.0 0.016 0.016 0.042 0.000 -0.000 0.000 3/15552 860.0 0.016 0.016 0.042 0.000 -0.000 0.000 3/15552 870.0 0.016 0.016 0.041 0.000 -0.000 0.000 3/15552 880.0 0.016 0.016 0.041 0.000 -0.000 0.000 3/15552 890.0 0.016 0.016 0.040 0.000 -0.000 0.000 3/15552 900.0 0.016 0.016 0.040 0.000 -0.000 0.000 3/15552 910.0 0.016 0.016 0.040 0.000 -0.000 0.000 3/15552 920.0 0.015 0.015 0.039 0.000 -0.000 0.000 3/15552 930.0 0.015 0.015 0.039 0.000 -0.000 0.000 3/15552 940.0 0.015 0.015 0.038 0.000 -0.000 0.000 3/15552 950.0 0.015 0.015 0.038 0.000 -0.000 0.000 3/15552 960.0 0.015 0.015 0.038 0.000 -0.000 0.000 3/15552 970.0 0.015 0.015 0.037 0.000 -0.000 0.000 3/15552 980.0 0.015 0.015 0.037 0.000 -0.000 0.000 3/15552 990.0 0.014 0.014 0.037 0.000 -0.000 0.000 3/15552 1000.0 0.014 0.014 0.036 0.000 -0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m668.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:07:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|