----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:00:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 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 7.242599970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.242599970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.710824600000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *3 K 0.68358445632887 0.18358445632887 0.50000000000000 39.098 4 K 0.31641554367113 0.81641554367113 0.50000000000000 39.098 5 K 0.81641554367113 0.68358445632887 0.50000000000000 39.098 6 K 0.18358445632887 0.31641554367113 0.50000000000000 39.098 *7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 *9 H 0.11512036733890 0.61512036733890 0.79940508222367 1.008 10 H 0.88487963266110 0.38487963266110 0.79940508222367 1.008 11 H 0.38487963266110 0.11512036733890 0.79940508222367 1.008 12 H 0.61512036733890 0.88487963266110 0.79940508222367 1.008 13 H 0.88487963266110 0.38487963266110 0.20059491777633 1.008 14 H 0.11512036733890 0.61512036733890 0.20059491777633 1.008 15 H 0.61512036733890 0.88487963266110 0.20059491777633 1.008 16 H 0.38487963266110 0.11512036733890 0.20059491777633 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 7.242599970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.242599970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.710824600000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 *3 K 0.68358445632887 0.18358445632887 0.50000000000000 39.098 > 3 4 K 0.31641554367113 0.81641554367113 0.50000000000000 39.098 > 4 5 K 0.81641554367113 0.68358445632887 0.50000000000000 39.098 > 5 6 K 0.18358445632887 0.31641554367113 0.50000000000000 39.098 > 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 0.11512036733890 0.61512036733890 0.79940508222367 1.008 > 9 10 H 0.88487963266110 0.38487963266110 0.79940508222367 1.008 > 10 11 H 0.38487963266110 0.11512036733890 0.79940508222367 1.008 > 11 12 H 0.61512036733890 0.88487963266110 0.79940508222367 1.008 > 12 13 H 0.88487963266110 0.38487963266110 0.20059491777633 1.008 > 13 14 H 0.11512036733890 0.61512036733890 0.20059491777633 1.008 > 14 15 H 0.61512036733890 0.88487963266110 0.20059491777633 1.008 > 15 16 H 0.38487963266110 0.11512036733890 0.20059491777633 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 14.485199939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.485199939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.421649199999999 Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 7 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 10 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 2 11 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 2 12 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 2 13 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 14 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 15 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 2 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 *17 K 0.34179222816443 0.09179222816443 0.25000000000000 39.098 > 3 18 K 0.84179222816443 0.09179222816443 0.25000000000000 39.098 > 3 19 K 0.34179222816443 0.59179222816443 0.25000000000000 39.098 > 3 20 K 0.84179222816443 0.59179222816443 0.25000000000000 39.098 > 3 21 K 0.34179222816443 0.09179222816443 0.75000000000000 39.098 > 3 22 K 0.84179222816443 0.09179222816443 0.75000000000000 39.098 > 3 23 K 0.34179222816443 0.59179222816443 0.75000000000000 39.098 > 3 24 K 0.84179222816443 0.59179222816443 0.75000000000000 39.098 > 3 25 K 0.15820777183557 0.40820777183557 0.25000000000000 39.098 > 4 26 K 0.65820777183557 0.40820777183557 0.25000000000000 39.098 > 4 27 K 0.15820777183557 0.90820777183557 0.25000000000000 39.098 > 4 28 K 0.65820777183557 0.90820777183557 0.25000000000000 39.098 > 4 29 K 0.15820777183557 0.40820777183557 0.75000000000000 39.098 > 4 30 K 0.65820777183557 0.40820777183557 0.75000000000000 39.098 > 4 31 K 0.15820777183557 0.90820777183557 0.75000000000000 39.098 > 4 32 K 0.65820777183557 0.90820777183557 0.75000000000000 39.098 > 4 33 K 0.40820777183557 0.34179222816443 0.25000000000000 39.098 > 5 34 K 0.90820777183557 0.34179222816443 0.25000000000000 39.098 > 5 35 K 0.40820777183557 0.84179222816443 0.25000000000000 39.098 > 5 36 K 0.90820777183557 0.84179222816443 0.25000000000000 39.098 > 5 37 K 0.40820777183557 0.34179222816443 0.75000000000000 39.098 > 5 38 K 0.90820777183557 0.34179222816443 0.75000000000000 39.098 > 5 39 K 0.40820777183557 0.84179222816443 0.75000000000000 39.098 > 5 40 K 0.90820777183557 0.84179222816443 0.75000000000000 39.098 > 5 41 K 0.09179222816443 0.15820777183557 0.25000000000000 39.098 > 6 42 K 0.59179222816443 0.15820777183557 0.25000000000000 39.098 > 6 43 K 0.09179222816443 0.65820777183557 0.25000000000000 39.098 > 6 44 K 0.59179222816443 0.65820777183557 0.25000000000000 39.098 > 6 45 K 0.09179222816443 0.15820777183557 0.75000000000000 39.098 > 6 46 K 0.59179222816443 0.15820777183557 0.75000000000000 39.098 > 6 47 K 0.09179222816443 0.65820777183557 0.75000000000000 39.098 > 6 48 K 0.59179222816443 0.65820777183557 0.75000000000000 39.098 > 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 0.05756018366945 0.30756018366945 0.39970254111184 1.008 > 9 66 H 0.55756018366945 0.30756018366945 0.39970254111184 1.008 > 9 67 H 0.05756018366945 0.80756018366945 0.39970254111184 1.008 > 9 68 H 0.55756018366945 0.80756018366945 0.39970254111184 1.008 > 9 69 H 0.05756018366945 0.30756018366945 0.89970254111184 1.008 > 9 70 H 0.55756018366945 0.30756018366945 0.89970254111184 1.008 > 9 71 H 0.05756018366945 0.80756018366945 0.89970254111184 1.008 > 9 72 H 0.55756018366945 0.80756018366945 0.89970254111184 1.008 > 9 73 H 0.44243981633055 0.19243981633055 0.39970254111184 1.008 > 10 74 H 0.94243981633055 0.19243981633055 0.39970254111184 1.008 > 10 75 H 0.44243981633055 0.69243981633055 0.39970254111184 1.008 > 10 76 H 0.94243981633055 0.69243981633055 0.39970254111184 1.008 > 10 77 H 0.44243981633055 0.19243981633055 0.89970254111184 1.008 > 10 78 H 0.94243981633055 0.19243981633055 0.89970254111184 1.008 > 10 79 H 0.44243981633055 0.69243981633055 0.89970254111184 1.008 > 10 80 H 0.94243981633055 0.69243981633055 0.89970254111184 1.008 > 10 81 H 0.19243981633055 0.05756018366945 0.39970254111184 1.008 > 11 82 H 0.69243981633055 0.05756018366945 0.39970254111184 1.008 > 11 83 H 0.19243981633055 0.55756018366945 0.39970254111184 1.008 > 11 84 H 0.69243981633055 0.55756018366945 0.39970254111184 1.008 > 11 85 H 0.19243981633055 0.05756018366945 0.89970254111184 1.008 > 11 86 H 0.69243981633055 0.05756018366945 0.89970254111184 1.008 > 11 87 H 0.19243981633055 0.55756018366945 0.89970254111184 1.008 > 11 88 H 0.69243981633055 0.55756018366945 0.89970254111184 1.008 > 11 89 H 0.30756018366945 0.44243981633055 0.39970254111184 1.008 > 12 90 H 0.80756018366945 0.44243981633055 0.39970254111184 1.008 > 12 91 H 0.30756018366945 0.94243981633055 0.39970254111184 1.008 > 12 92 H 0.80756018366945 0.94243981633055 0.39970254111184 1.008 > 12 93 H 0.30756018366945 0.44243981633055 0.89970254111184 1.008 > 12 94 H 0.80756018366945 0.44243981633055 0.89970254111184 1.008 > 12 95 H 0.30756018366945 0.94243981633055 0.89970254111184 1.008 > 12 96 H 0.80756018366945 0.94243981633055 0.89970254111184 1.008 > 12 97 H 0.44243981633055 0.19243981633055 0.10029745888816 1.008 > 13 98 H 0.94243981633055 0.19243981633055 0.10029745888816 1.008 > 13 99 H 0.44243981633055 0.69243981633055 0.10029745888816 1.008 > 13 100 H 0.94243981633055 0.69243981633055 0.10029745888816 1.008 > 13 101 H 0.44243981633055 0.19243981633055 0.60029745888816 1.008 > 13 102 H 0.94243981633055 0.19243981633055 0.60029745888816 1.008 > 13 103 H 0.44243981633055 0.69243981633055 0.60029745888816 1.008 > 13 104 H 0.94243981633055 0.69243981633055 0.60029745888816 1.008 > 13 105 H 0.05756018366945 0.30756018366945 0.10029745888816 1.008 > 14 106 H 0.55756018366945 0.30756018366945 0.10029745888816 1.008 > 14 107 H 0.05756018366945 0.80756018366945 0.10029745888816 1.008 > 14 108 H 0.55756018366945 0.80756018366945 0.10029745888816 1.008 > 14 109 H 0.05756018366945 0.30756018366945 0.60029745888816 1.008 > 14 110 H 0.55756018366945 0.30756018366945 0.60029745888816 1.008 > 14 111 H 0.05756018366945 0.80756018366945 0.60029745888816 1.008 > 14 112 H 0.55756018366945 0.80756018366945 0.60029745888816 1.008 > 14 113 H 0.30756018366945 0.44243981633055 0.10029745888816 1.008 > 15 114 H 0.80756018366945 0.44243981633055 0.10029745888816 1.008 > 15 115 H 0.30756018366945 0.94243981633055 0.10029745888816 1.008 > 15 116 H 0.80756018366945 0.94243981633055 0.10029745888816 1.008 > 15 117 H 0.30756018366945 0.44243981633055 0.60029745888816 1.008 > 15 118 H 0.80756018366945 0.44243981633055 0.60029745888816 1.008 > 15 119 H 0.30756018366945 0.94243981633055 0.60029745888816 1.008 > 15 120 H 0.80756018366945 0.94243981633055 0.60029745888816 1.008 > 15 121 H 0.19243981633055 0.05756018366945 0.10029745888816 1.008 > 16 122 H 0.69243981633055 0.05756018366945 0.10029745888816 1.008 > 16 123 H 0.19243981633055 0.55756018366945 0.10029745888816 1.008 > 16 124 H 0.69243981633055 0.55756018366945 0.10029745888816 1.008 > 16 125 H 0.19243981633055 0.05756018366945 0.60029745888816 1.008 > 16 126 H 0.69243981633055 0.05756018366945 0.60029745888816 1.008 > 16 127 H 0.19243981633055 0.55756018366945 0.60029745888816 1.008 > 16 128 H 0.69243981633055 0.55756018366945 0.60029745888816 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 ---------------------------- 3.2741599 0.0000000 0.0000000 0.0000000 3.2741599 0.0000000 0.0000000 0.0000000 3.4295789 -------------------------- Born effective charges -------------------------- 1 K 1.2337863 -0.0269193 0.0000000 0.0269193 1.2337863 0.0000000 0.0000000 0.0000000 0.8873194 2 K 1.2337863 0.0269193 0.0000000 -0.0269193 1.2337863 0.0000000 0.0000000 0.0000000 0.8873194 3 K 0.9535874 0.1687658 0.0000000 0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 4 K 0.9535874 0.1687658 0.0000000 0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 5 K 0.9535874 -0.1687658 0.0000000 -0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 6 K 0.9535874 -0.1687658 0.0000000 -0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 7 H -0.9687344 0.0903793 0.0000000 -0.0903793 -0.9687344 0.0000000 0.0000000 0.0000000 -1.0767647 8 H -0.9687344 -0.0903793 0.0000000 0.0903793 -0.9687344 0.0000000 0.0000000 0.0000000 -1.0767647 9 H -0.3639338 -0.1207697 0.3940418 -0.1207697 -0.3639338 0.3940418 0.3948551 0.3948551 -0.5144373 10 H -0.3639338 -0.1207697 -0.3940418 -0.1207697 -0.3639338 -0.3940418 -0.3948551 -0.3948551 -0.5144373 11 H -0.3639338 0.1207697 -0.3940418 0.1207697 -0.3639338 0.3940418 -0.3948551 0.3948551 -0.5144373 12 H -0.3639338 0.1207697 0.3940418 0.1207697 -0.3639338 -0.3940418 0.3948551 -0.3948551 -0.5144373 13 H -0.3639338 -0.1207697 0.3940418 -0.1207697 -0.3639338 0.3940418 0.3948551 0.3948551 -0.5144373 14 H -0.3639338 -0.1207697 -0.3940418 -0.1207697 -0.3639338 -0.3940418 -0.3948551 -0.3948551 -0.5144373 15 H -0.3639338 0.1207697 -0.3940418 0.1207697 -0.3639338 0.3940418 -0.3948551 0.3948551 -0.5144373 16 H -0.3639338 0.1207697 0.3940418 0.1207697 -0.3639338 -0.3940418 0.3948551 -0.3948551 -0.5144373 17 Pd -0.7164916 0.4664286 0.0000000 0.4664286 -0.7164916 0.0000000 0.0000000 0.0000000 -0.2048529 18 Pd -0.7164916 -0.4664286 0.0000000 -0.4664286 -0.7164916 0.0000000 0.0000000 0.0000000 -0.2048529 ---------------------------------------------------------------------------- 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): 0.007 Solver_block: 100 / 160 - Time: 1.019 Solver_block: 160 / 160 - Time: 0.671 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.710 --------------------------------- 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 21:00:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:01:00]------------------------- 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 7.242599970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.242599970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.710824600000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 K 0.68358445632887 0.18358445632887 0.50000000000000 39.098 4 K 0.31641554367113 0.81641554367113 0.50000000000000 39.098 5 K 0.81641554367113 0.68358445632887 0.50000000000000 39.098 6 K 0.18358445632887 0.31641554367113 0.50000000000000 39.098 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.11512036733890 0.61512036733890 0.79940508222367 1.008 10 H 0.88487963266110 0.38487963266110 0.79940508222367 1.008 11 H 0.38487963266110 0.11512036733890 0.79940508222367 1.008 12 H 0.61512036733890 0.88487963266110 0.79940508222367 1.008 13 H 0.88487963266110 0.38487963266110 0.20059491777633 1.008 14 H 0.11512036733890 0.61512036733890 0.20059491777633 1.008 15 H 0.61512036733890 0.88487963266110 0.20059491777633 1.008 16 H 0.38487963266110 0.11512036733890 0.20059491777633 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 14.485199939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.485199939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.421649199999999 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 7 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 14 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 9 15 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 9 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 9 17 K 0.34179222816443 0.09179222816443 0.25000000000000 39.098 > 17 18 K 0.84179222816443 0.09179222816443 0.25000000000000 39.098 > 17 19 K 0.34179222816443 0.59179222816443 0.25000000000000 39.098 > 17 20 K 0.84179222816443 0.59179222816443 0.25000000000000 39.098 > 17 21 K 0.34179222816443 0.09179222816443 0.75000000000000 39.098 > 17 22 K 0.84179222816443 0.09179222816443 0.75000000000000 39.098 > 17 23 K 0.34179222816443 0.59179222816443 0.75000000000000 39.098 > 17 24 K 0.84179222816443 0.59179222816443 0.75000000000000 39.098 > 17 25 K 0.15820777183557 0.40820777183557 0.25000000000000 39.098 > 25 26 K 0.65820777183557 0.40820777183557 0.25000000000000 39.098 > 25 27 K 0.15820777183557 0.90820777183557 0.25000000000000 39.098 > 25 28 K 0.65820777183557 0.90820777183557 0.25000000000000 39.098 > 25 29 K 0.15820777183557 0.40820777183557 0.75000000000000 39.098 > 25 30 K 0.65820777183557 0.40820777183557 0.75000000000000 39.098 > 25 31 K 0.15820777183557 0.90820777183557 0.75000000000000 39.098 > 25 32 K 0.65820777183557 0.90820777183557 0.75000000000000 39.098 > 25 33 K 0.40820777183557 0.34179222816443 0.25000000000000 39.098 > 33 34 K 0.90820777183557 0.34179222816443 0.25000000000000 39.098 > 33 35 K 0.40820777183557 0.84179222816443 0.25000000000000 39.098 > 33 36 K 0.90820777183557 0.84179222816443 0.25000000000000 39.098 > 33 37 K 0.40820777183557 0.34179222816443 0.75000000000000 39.098 > 33 38 K 0.90820777183557 0.34179222816443 0.75000000000000 39.098 > 33 39 K 0.40820777183557 0.84179222816443 0.75000000000000 39.098 > 33 40 K 0.90820777183557 0.84179222816443 0.75000000000000 39.098 > 33 41 K 0.09179222816443 0.15820777183557 0.25000000000000 39.098 > 41 42 K 0.59179222816443 0.15820777183557 0.25000000000000 39.098 > 41 43 K 0.09179222816443 0.65820777183557 0.25000000000000 39.098 > 41 44 K 0.59179222816443 0.65820777183557 0.25000000000000 39.098 > 41 45 K 0.09179222816443 0.15820777183557 0.75000000000000 39.098 > 41 46 K 0.59179222816443 0.15820777183557 0.75000000000000 39.098 > 41 47 K 0.09179222816443 0.65820777183557 0.75000000000000 39.098 > 41 48 K 0.59179222816443 0.65820777183557 0.75000000000000 39.098 > 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 0.05756018366945 0.30756018366945 0.39970254111184 1.008 > 65 66 H 0.55756018366945 0.30756018366945 0.39970254111184 1.008 > 65 67 H 0.05756018366945 0.80756018366945 0.39970254111184 1.008 > 65 68 H 0.55756018366945 0.80756018366945 0.39970254111184 1.008 > 65 69 H 0.05756018366945 0.30756018366945 0.89970254111184 1.008 > 65 70 H 0.55756018366945 0.30756018366945 0.89970254111184 1.008 > 65 71 H 0.05756018366945 0.80756018366945 0.89970254111184 1.008 > 65 72 H 0.55756018366945 0.80756018366945 0.89970254111184 1.008 > 65 73 H 0.44243981633055 0.19243981633055 0.39970254111184 1.008 > 73 74 H 0.94243981633055 0.19243981633055 0.39970254111184 1.008 > 73 75 H 0.44243981633055 0.69243981633055 0.39970254111184 1.008 > 73 76 H 0.94243981633055 0.69243981633055 0.39970254111184 1.008 > 73 77 H 0.44243981633055 0.19243981633055 0.89970254111184 1.008 > 73 78 H 0.94243981633055 0.19243981633055 0.89970254111184 1.008 > 73 79 H 0.44243981633055 0.69243981633055 0.89970254111184 1.008 > 73 80 H 0.94243981633055 0.69243981633055 0.89970254111184 1.008 > 73 81 H 0.19243981633055 0.05756018366945 0.39970254111184 1.008 > 81 82 H 0.69243981633055 0.05756018366945 0.39970254111184 1.008 > 81 83 H 0.19243981633055 0.55756018366945 0.39970254111184 1.008 > 81 84 H 0.69243981633055 0.55756018366945 0.39970254111184 1.008 > 81 85 H 0.19243981633055 0.05756018366945 0.89970254111184 1.008 > 81 86 H 0.69243981633055 0.05756018366945 0.89970254111184 1.008 > 81 87 H 0.19243981633055 0.55756018366945 0.89970254111184 1.008 > 81 88 H 0.69243981633055 0.55756018366945 0.89970254111184 1.008 > 81 89 H 0.30756018366945 0.44243981633055 0.39970254111184 1.008 > 89 90 H 0.80756018366945 0.44243981633055 0.39970254111184 1.008 > 89 91 H 0.30756018366945 0.94243981633055 0.39970254111184 1.008 > 89 92 H 0.80756018366945 0.94243981633055 0.39970254111184 1.008 > 89 93 H 0.30756018366945 0.44243981633055 0.89970254111184 1.008 > 89 94 H 0.80756018366945 0.44243981633055 0.89970254111184 1.008 > 89 95 H 0.30756018366945 0.94243981633055 0.89970254111184 1.008 > 89 96 H 0.80756018366945 0.94243981633055 0.89970254111184 1.008 > 89 97 H 0.44243981633055 0.19243981633055 0.10029745888816 1.008 > 97 98 H 0.94243981633055 0.19243981633055 0.10029745888816 1.008 > 97 99 H 0.44243981633055 0.69243981633055 0.10029745888816 1.008 > 97 100 H 0.94243981633055 0.69243981633055 0.10029745888816 1.008 > 97 101 H 0.44243981633055 0.19243981633055 0.60029745888816 1.008 > 97 102 H 0.94243981633055 0.19243981633055 0.60029745888816 1.008 > 97 103 H 0.44243981633055 0.69243981633055 0.60029745888816 1.008 > 97 104 H 0.94243981633055 0.69243981633055 0.60029745888816 1.008 > 97 105 H 0.05756018366945 0.30756018366945 0.10029745888816 1.008 > 105 106 H 0.55756018366945 0.30756018366945 0.10029745888816 1.008 > 105 107 H 0.05756018366945 0.80756018366945 0.10029745888816 1.008 > 105 108 H 0.55756018366945 0.80756018366945 0.10029745888816 1.008 > 105 109 H 0.05756018366945 0.30756018366945 0.60029745888816 1.008 > 105 110 H 0.55756018366945 0.30756018366945 0.60029745888816 1.008 > 105 111 H 0.05756018366945 0.80756018366945 0.60029745888816 1.008 > 105 112 H 0.55756018366945 0.80756018366945 0.60029745888816 1.008 > 105 113 H 0.30756018366945 0.44243981633055 0.10029745888816 1.008 > 113 114 H 0.80756018366945 0.44243981633055 0.10029745888816 1.008 > 113 115 H 0.30756018366945 0.94243981633055 0.10029745888816 1.008 > 113 116 H 0.80756018366945 0.94243981633055 0.10029745888816 1.008 > 113 117 H 0.30756018366945 0.44243981633055 0.60029745888816 1.008 > 113 118 H 0.80756018366945 0.44243981633055 0.60029745888816 1.008 > 113 119 H 0.30756018366945 0.94243981633055 0.60029745888816 1.008 > 113 120 H 0.80756018366945 0.94243981633055 0.60029745888816 1.008 > 113 121 H 0.19243981633055 0.05756018366945 0.10029745888816 1.008 > 121 122 H 0.69243981633055 0.05756018366945 0.10029745888816 1.008 > 121 123 H 0.19243981633055 0.55756018366945 0.10029745888816 1.008 > 121 124 H 0.69243981633055 0.55756018366945 0.10029745888816 1.008 > 121 125 H 0.19243981633055 0.05756018366945 0.60029745888816 1.008 > 121 126 H 0.69243981633055 0.05756018366945 0.60029745888816 1.008 > 121 127 H 0.19243981633055 0.55756018366945 0.60029745888816 1.008 > 121 128 H 0.69243981633055 0.55756018366945 0.60029745888816 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 ---------------------------- 3.2741599 0.0000000 0.0000000 0.0000000 3.2741599 0.0000000 0.0000000 0.0000000 3.4295789 -------------------------- Born effective charges -------------------------- 1 K 1.2337863 -0.0269193 0.0000000 0.0269193 1.2337863 0.0000000 0.0000000 0.0000000 0.8873194 2 K 1.2337863 0.0269193 0.0000000 -0.0269193 1.2337863 0.0000000 0.0000000 0.0000000 0.8873194 3 K 0.9535874 0.1687658 0.0000000 0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 4 K 0.9535874 0.1687658 0.0000000 0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 5 K 0.9535874 -0.1687658 0.0000000 -0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 6 K 0.9535874 -0.1687658 0.0000000 -0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 7 H -0.9687344 0.0903793 0.0000000 -0.0903793 -0.9687344 0.0000000 0.0000000 0.0000000 -1.0767647 8 H -0.9687344 -0.0903793 0.0000000 0.0903793 -0.9687344 0.0000000 0.0000000 0.0000000 -1.0767647 9 H -0.3639338 -0.1207697 0.3940418 -0.1207697 -0.3639338 0.3940418 0.3948551 0.3948551 -0.5144373 10 H -0.3639338 -0.1207697 -0.3940418 -0.1207697 -0.3639338 -0.3940418 -0.3948551 -0.3948551 -0.5144373 11 H -0.3639338 0.1207697 -0.3940418 0.1207697 -0.3639338 0.3940418 -0.3948551 0.3948551 -0.5144373 12 H -0.3639338 0.1207697 0.3940418 0.1207697 -0.3639338 -0.3940418 0.3948551 -0.3948551 -0.5144373 13 H -0.3639338 -0.1207697 0.3940418 -0.1207697 -0.3639338 0.3940418 0.3948551 0.3948551 -0.5144373 14 H -0.3639338 -0.1207697 -0.3940418 -0.1207697 -0.3639338 -0.3940418 -0.3948551 -0.3948551 -0.5144373 15 H -0.3639338 0.1207697 -0.3940418 0.1207697 -0.3639338 0.3940418 -0.3948551 0.3948551 -0.5144373 16 H -0.3639338 0.1207697 0.3940418 0.1207697 -0.3639338 -0.3940418 0.3948551 -0.3948551 -0.5144373 17 Pd -0.7164916 0.4664286 0.0000000 0.4664286 -0.7164916 0.0000000 0.0000000 0.0000000 -0.2048529 18 Pd -0.7164916 -0.4664286 0.0000000 -0.4664286 -0.7164916 0.0000000 0.0000000 0.0000000 -0.2048529 ---------------------------------------------------------------------------- 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: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 21:01:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:01:16]------------------------- 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 7.242599970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.242599970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.710824600000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 K 0.68358445632887 0.18358445632887 0.50000000000000 39.098 4 K 0.31641554367113 0.81641554367113 0.50000000000000 39.098 5 K 0.81641554367113 0.68358445632887 0.50000000000000 39.098 6 K 0.18358445632887 0.31641554367113 0.50000000000000 39.098 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.11512036733890 0.61512036733890 0.79940508222367 1.008 10 H 0.88487963266110 0.38487963266110 0.79940508222367 1.008 11 H 0.38487963266110 0.11512036733890 0.79940508222367 1.008 12 H 0.61512036733890 0.88487963266110 0.79940508222367 1.008 13 H 0.88487963266110 0.38487963266110 0.20059491777633 1.008 14 H 0.11512036733890 0.61512036733890 0.20059491777633 1.008 15 H 0.61512036733890 0.88487963266110 0.20059491777633 1.008 16 H 0.38487963266110 0.11512036733890 0.20059491777633 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 14.485199939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.485199939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.421649199999999 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 7 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 14 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 9 15 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 9 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 9 17 K 0.34179222816443 0.09179222816443 0.25000000000000 39.098 > 17 18 K 0.84179222816443 0.09179222816443 0.25000000000000 39.098 > 17 19 K 0.34179222816443 0.59179222816443 0.25000000000000 39.098 > 17 20 K 0.84179222816443 0.59179222816443 0.25000000000000 39.098 > 17 21 K 0.34179222816443 0.09179222816443 0.75000000000000 39.098 > 17 22 K 0.84179222816443 0.09179222816443 0.75000000000000 39.098 > 17 23 K 0.34179222816443 0.59179222816443 0.75000000000000 39.098 > 17 24 K 0.84179222816443 0.59179222816443 0.75000000000000 39.098 > 17 25 K 0.15820777183557 0.40820777183557 0.25000000000000 39.098 > 25 26 K 0.65820777183557 0.40820777183557 0.25000000000000 39.098 > 25 27 K 0.15820777183557 0.90820777183557 0.25000000000000 39.098 > 25 28 K 0.65820777183557 0.90820777183557 0.25000000000000 39.098 > 25 29 K 0.15820777183557 0.40820777183557 0.75000000000000 39.098 > 25 30 K 0.65820777183557 0.40820777183557 0.75000000000000 39.098 > 25 31 K 0.15820777183557 0.90820777183557 0.75000000000000 39.098 > 25 32 K 0.65820777183557 0.90820777183557 0.75000000000000 39.098 > 25 33 K 0.40820777183557 0.34179222816443 0.25000000000000 39.098 > 33 34 K 0.90820777183557 0.34179222816443 0.25000000000000 39.098 > 33 35 K 0.40820777183557 0.84179222816443 0.25000000000000 39.098 > 33 36 K 0.90820777183557 0.84179222816443 0.25000000000000 39.098 > 33 37 K 0.40820777183557 0.34179222816443 0.75000000000000 39.098 > 33 38 K 0.90820777183557 0.34179222816443 0.75000000000000 39.098 > 33 39 K 0.40820777183557 0.84179222816443 0.75000000000000 39.098 > 33 40 K 0.90820777183557 0.84179222816443 0.75000000000000 39.098 > 33 41 K 0.09179222816443 0.15820777183557 0.25000000000000 39.098 > 41 42 K 0.59179222816443 0.15820777183557 0.25000000000000 39.098 > 41 43 K 0.09179222816443 0.65820777183557 0.25000000000000 39.098 > 41 44 K 0.59179222816443 0.65820777183557 0.25000000000000 39.098 > 41 45 K 0.09179222816443 0.15820777183557 0.75000000000000 39.098 > 41 46 K 0.59179222816443 0.15820777183557 0.75000000000000 39.098 > 41 47 K 0.09179222816443 0.65820777183557 0.75000000000000 39.098 > 41 48 K 0.59179222816443 0.65820777183557 0.75000000000000 39.098 > 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 0.05756018366945 0.30756018366945 0.39970254111184 1.008 > 65 66 H 0.55756018366945 0.30756018366945 0.39970254111184 1.008 > 65 67 H 0.05756018366945 0.80756018366945 0.39970254111184 1.008 > 65 68 H 0.55756018366945 0.80756018366945 0.39970254111184 1.008 > 65 69 H 0.05756018366945 0.30756018366945 0.89970254111184 1.008 > 65 70 H 0.55756018366945 0.30756018366945 0.89970254111184 1.008 > 65 71 H 0.05756018366945 0.80756018366945 0.89970254111184 1.008 > 65 72 H 0.55756018366945 0.80756018366945 0.89970254111184 1.008 > 65 73 H 0.44243981633055 0.19243981633055 0.39970254111184 1.008 > 73 74 H 0.94243981633055 0.19243981633055 0.39970254111184 1.008 > 73 75 H 0.44243981633055 0.69243981633055 0.39970254111184 1.008 > 73 76 H 0.94243981633055 0.69243981633055 0.39970254111184 1.008 > 73 77 H 0.44243981633055 0.19243981633055 0.89970254111184 1.008 > 73 78 H 0.94243981633055 0.19243981633055 0.89970254111184 1.008 > 73 79 H 0.44243981633055 0.69243981633055 0.89970254111184 1.008 > 73 80 H 0.94243981633055 0.69243981633055 0.89970254111184 1.008 > 73 81 H 0.19243981633055 0.05756018366945 0.39970254111184 1.008 > 81 82 H 0.69243981633055 0.05756018366945 0.39970254111184 1.008 > 81 83 H 0.19243981633055 0.55756018366945 0.39970254111184 1.008 > 81 84 H 0.69243981633055 0.55756018366945 0.39970254111184 1.008 > 81 85 H 0.19243981633055 0.05756018366945 0.89970254111184 1.008 > 81 86 H 0.69243981633055 0.05756018366945 0.89970254111184 1.008 > 81 87 H 0.19243981633055 0.55756018366945 0.89970254111184 1.008 > 81 88 H 0.69243981633055 0.55756018366945 0.89970254111184 1.008 > 81 89 H 0.30756018366945 0.44243981633055 0.39970254111184 1.008 > 89 90 H 0.80756018366945 0.44243981633055 0.39970254111184 1.008 > 89 91 H 0.30756018366945 0.94243981633055 0.39970254111184 1.008 > 89 92 H 0.80756018366945 0.94243981633055 0.39970254111184 1.008 > 89 93 H 0.30756018366945 0.44243981633055 0.89970254111184 1.008 > 89 94 H 0.80756018366945 0.44243981633055 0.89970254111184 1.008 > 89 95 H 0.30756018366945 0.94243981633055 0.89970254111184 1.008 > 89 96 H 0.80756018366945 0.94243981633055 0.89970254111184 1.008 > 89 97 H 0.44243981633055 0.19243981633055 0.10029745888816 1.008 > 97 98 H 0.94243981633055 0.19243981633055 0.10029745888816 1.008 > 97 99 H 0.44243981633055 0.69243981633055 0.10029745888816 1.008 > 97 100 H 0.94243981633055 0.69243981633055 0.10029745888816 1.008 > 97 101 H 0.44243981633055 0.19243981633055 0.60029745888816 1.008 > 97 102 H 0.94243981633055 0.19243981633055 0.60029745888816 1.008 > 97 103 H 0.44243981633055 0.69243981633055 0.60029745888816 1.008 > 97 104 H 0.94243981633055 0.69243981633055 0.60029745888816 1.008 > 97 105 H 0.05756018366945 0.30756018366945 0.10029745888816 1.008 > 105 106 H 0.55756018366945 0.30756018366945 0.10029745888816 1.008 > 105 107 H 0.05756018366945 0.80756018366945 0.10029745888816 1.008 > 105 108 H 0.55756018366945 0.80756018366945 0.10029745888816 1.008 > 105 109 H 0.05756018366945 0.30756018366945 0.60029745888816 1.008 > 105 110 H 0.55756018366945 0.30756018366945 0.60029745888816 1.008 > 105 111 H 0.05756018366945 0.80756018366945 0.60029745888816 1.008 > 105 112 H 0.55756018366945 0.80756018366945 0.60029745888816 1.008 > 105 113 H 0.30756018366945 0.44243981633055 0.10029745888816 1.008 > 113 114 H 0.80756018366945 0.44243981633055 0.10029745888816 1.008 > 113 115 H 0.30756018366945 0.94243981633055 0.10029745888816 1.008 > 113 116 H 0.80756018366945 0.94243981633055 0.10029745888816 1.008 > 113 117 H 0.30756018366945 0.44243981633055 0.60029745888816 1.008 > 113 118 H 0.80756018366945 0.44243981633055 0.60029745888816 1.008 > 113 119 H 0.30756018366945 0.94243981633055 0.60029745888816 1.008 > 113 120 H 0.80756018366945 0.94243981633055 0.60029745888816 1.008 > 113 121 H 0.19243981633055 0.05756018366945 0.10029745888816 1.008 > 121 122 H 0.69243981633055 0.05756018366945 0.10029745888816 1.008 > 121 123 H 0.19243981633055 0.55756018366945 0.10029745888816 1.008 > 121 124 H 0.69243981633055 0.55756018366945 0.10029745888816 1.008 > 121 125 H 0.19243981633055 0.05756018366945 0.60029745888816 1.008 > 121 126 H 0.69243981633055 0.05756018366945 0.60029745888816 1.008 > 121 127 H 0.19243981633055 0.55756018366945 0.60029745888816 1.008 > 121 128 H 0.69243981633055 0.55756018366945 0.60029745888816 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 ---------------------------- 3.2741599 0.0000000 0.0000000 0.0000000 3.2741599 0.0000000 0.0000000 0.0000000 3.4295789 -------------------------- Born effective charges -------------------------- 1 K 1.2337863 -0.0269193 0.0000000 0.0269193 1.2337863 0.0000000 0.0000000 0.0000000 0.8873194 2 K 1.2337863 0.0269193 0.0000000 -0.0269193 1.2337863 0.0000000 0.0000000 0.0000000 0.8873194 3 K 0.9535874 0.1687658 0.0000000 0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 4 K 0.9535874 0.1687658 0.0000000 0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 5 K 0.9535874 -0.1687658 0.0000000 -0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 6 K 0.9535874 -0.1687658 0.0000000 -0.1687658 0.9535874 0.0000000 0.0000000 0.0000000 1.2260236 7 H -0.9687344 0.0903793 0.0000000 -0.0903793 -0.9687344 0.0000000 0.0000000 0.0000000 -1.0767647 8 H -0.9687344 -0.0903793 0.0000000 0.0903793 -0.9687344 0.0000000 0.0000000 0.0000000 -1.0767647 9 H -0.3639338 -0.1207697 0.3940418 -0.1207697 -0.3639338 0.3940418 0.3948551 0.3948551 -0.5144373 10 H -0.3639338 -0.1207697 -0.3940418 -0.1207697 -0.3639338 -0.3940418 -0.3948551 -0.3948551 -0.5144373 11 H -0.3639338 0.1207697 -0.3940418 0.1207697 -0.3639338 0.3940418 -0.3948551 0.3948551 -0.5144373 12 H -0.3639338 0.1207697 0.3940418 0.1207697 -0.3639338 -0.3940418 0.3948551 -0.3948551 -0.5144373 13 H -0.3639338 -0.1207697 0.3940418 -0.1207697 -0.3639338 0.3940418 0.3948551 0.3948551 -0.5144373 14 H -0.3639338 -0.1207697 -0.3940418 -0.1207697 -0.3639338 -0.3940418 -0.3948551 -0.3948551 -0.5144373 15 H -0.3639338 0.1207697 -0.3940418 0.1207697 -0.3639338 0.3940418 -0.3948551 0.3948551 -0.5144373 16 H -0.3639338 0.1207697 0.3940418 0.1207697 -0.3639338 -0.3940418 0.3948551 -0.3948551 -0.5144373 17 Pd -0.7164916 0.4664286 0.0000000 0.4664286 -0.7164916 0.0000000 0.0000000 0.0000000 -0.2048529 18 Pd -0.7164916 -0.4664286 0.0000000 -0.4664286 -0.7164916 0.0000000 0.0000000 0.0000000 -0.2048529 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) 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 ... [ 7 7 9 ] 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: 0.62, Number of G-points: 323, Lambda: 0.12 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: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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 2.024 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 8.537 ( 0.000 0.000 0.000) 0.000 8.537 ( 0.000 0.000 0.000) 0.000 9.405 ( 0.000 0.000 0.000) 0.000 9.405 ( 0.000 0.000 0.000) 0.000 9.890 ( 0.000 0.000 0.000) 0.000 10.955 ( 0.000 0.000 0.000) 0.000 14.147 ( 0.000 0.000 0.000) 0.000 14.431 ( 0.000 0.000 0.000) 0.000 20.764 ( 0.000 0.000 0.000) 0.000 20.764 ( 0.000 0.000 0.000) 0.000 21.351 ( 0.000 0.000 0.000) 0.000 21.351 ( 0.000 0.000 0.000) 0.000 21.631 ( 0.000 0.000 0.000) 0.000 21.702 ( 0.000 0.000 0.000) 0.000 21.750 ( 0.000 0.000 0.000) 0.000 21.750 ( 0.000 0.000 0.000) 0.000 21.784 ( 0.000 0.000 0.000) 0.000 21.807 ( 0.000 0.000 0.000) 0.000 21.861 ( 0.000 0.000 0.000) 0.000 21.941 ( 0.000 0.000 0.000) 0.000 23.245 ( 0.000 0.000 0.000) 0.000 23.245 ( 0.000 0.000 0.000) 0.000 48.128 ( 0.000 0.000 0.000) 0.000 48.191 ( 0.000 0.000 0.000) 0.000 48.771 ( 0.000 0.000 0.000) 0.000 48.771 ( 0.000 0.000 0.000) 0.000 57.435 ( 0.000 0.000 0.000) 0.000 57.435 ( 0.000 0.000 0.000) 0.000 57.761 ( 0.000 0.000 0.000) 0.000 57.816 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 0.365 ( 18.646 0.000 0.000) 18.646 0.479 ( 23.880 0.000 0.000) 23.880 0.713 ( 34.902 0.000 0.000) 34.902 1.988 ( -4.166 0.000 0.000) 4.166 2.106 ( 1.928 0.000 0.000) 1.928 2.139 ( -5.151 0.000 0.000) 5.151 2.331 ( -1.617 0.000 0.000) 1.617 2.344 ( -0.197 0.000 0.000) 0.197 2.414 ( 1.080 0.000 0.000) 1.080 2.597 ( -9.850 0.000 0.000) 9.850 2.686 ( -4.011 0.000 0.000) 4.011 2.714 ( -2.266 0.000 0.000) 2.266 3.186 ( 2.154 0.000 0.000) 2.154 3.253 ( 4.876 0.000 0.000) 4.876 3.398 ( 4.034 0.000 0.000) 4.034 3.407 ( 1.768 0.000 0.000) 1.768 3.467 ( 5.589 0.000 0.000) 5.589 3.501 ( -2.177 0.000 0.000) 2.177 3.761 ( 8.742 0.000 0.000) 8.742 4.215 ( -2.891 0.000 0.000) 2.891 4.227 ( -5.042 0.000 0.000) 5.042 4.656 ( 0.116 0.000 0.000) 0.116 4.686 ( -4.158 0.000 0.000) 4.158 4.873 ( -2.532 0.000 0.000) 2.532 8.535 ( -0.175 0.000 0.000) 0.175 8.543 ( 0.494 0.000 0.000) 0.494 9.356 ( -4.605 0.000 0.000) 4.605 9.361 ( -4.146 0.000 0.000) 4.146 9.906 ( 1.769 0.000 0.000) 1.769 10.864 ( -8.895 0.000 0.000) 8.895 14.201 ( 5.155 0.000 0.000) 5.155 14.455 ( 2.200 0.000 0.000) 2.200 20.801 ( 3.382 0.000 0.000) 3.382 20.928 ( 0.672 0.000 0.000) 0.672 21.370 ( 1.809 0.000 0.000) 1.809 21.633 ( 0.246 0.000 0.000) 0.246 21.640 ( -1.254 0.000 0.000) 1.254 21.698 ( -0.458 0.000 0.000) 0.458 21.754 ( 0.168 0.000 0.000) 0.168 21.803 ( -0.359 0.000 0.000) 0.359 21.851 ( 7.001 0.000 0.000) 7.001 21.865 ( 0.356 0.000 0.000) 0.356 21.936 ( -0.421 0.000 0.000) 0.421 23.081 ( -4.285 0.000 0.000) 4.285 23.262 ( 1.705 0.000 0.000) 1.705 23.608 ( -3.417 0.000 0.000) 3.417 48.134 ( 0.561 0.000 0.000) 0.561 48.190 ( -0.038 0.000 0.000) 0.038 48.822 ( 5.094 0.000 0.000) 5.094 49.684 ( -4.483 0.000 0.000) 4.483 57.435 ( -0.038 0.000 0.000) 0.038 57.435 ( -0.026 0.000 0.000) 0.026 57.764 ( 0.300 0.000 0.000) 0.300 57.813 ( -0.343 0.000 0.000) 0.343 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 0.738 ( 19.276 0.000 0.000) 19.276 0.935 ( 22.226 0.000 0.000) 22.226 1.352 ( 29.249 0.000 0.000) 29.249 1.826 ( -12.778 0.000 0.000) 12.778 1.977 ( -11.196 0.000 0.000) 11.196 2.152 ( 2.530 0.000 0.000) 2.530 2.294 ( -2.073 0.000 0.000) 2.073 2.304 ( -4.274 0.000 0.000) 4.274 2.445 ( -4.285 0.000 0.000) 4.285 2.462 ( 3.530 0.000 0.000) 3.530 2.589 ( -5.338 0.000 0.000) 5.338 2.663 ( -2.646 0.000 0.000) 2.646 3.234 ( 2.433 0.000 0.000) 2.433 3.303 ( 0.752 0.000 0.000) 0.752 3.449 ( 2.160 0.000 0.000) 2.160 3.457 ( 1.256 0.000 0.000) 1.256 3.549 ( 7.100 0.000 0.000) 7.100 3.631 ( 9.899 0.000 0.000) 9.899 3.934 ( 8.606 0.000 0.000) 8.606 4.093 ( -8.155 0.000 0.000) 8.155 4.131 ( -5.573 0.000 0.000) 5.573 4.540 ( -10.243 0.000 0.000) 10.243 4.669 ( 1.433 0.000 0.000) 1.433 4.826 ( -2.275 0.000 0.000) 2.275 8.534 ( 0.189 0.000 0.000) 0.189 8.553 ( 0.478 0.000 0.000) 0.478 9.248 ( -5.554 0.000 0.000) 5.554 9.262 ( -5.297 0.000 0.000) 5.297 9.970 ( 5.058 0.000 0.000) 5.058 10.631 ( -13.919 0.000 0.000) 13.919 14.327 ( 6.970 0.000 0.000) 6.970 14.501 ( 1.890 0.000 0.000) 1.890 20.876 ( 3.754 0.000 0.000) 3.754 20.944 ( 0.773 0.000 0.000) 0.773 21.418 ( 2.948 0.000 0.000) 2.948 21.604 ( -2.378 0.000 0.000) 2.378 21.640 ( 0.505 0.000 0.000) 0.505 21.685 ( -0.774 0.000 0.000) 0.774 21.758 ( 0.305 0.000 0.000) 0.305 21.793 ( -0.634 0.000 0.000) 0.634 21.875 ( 0.665 0.000 0.000) 0.665 21.925 ( -0.746 0.000 0.000) 0.746 22.056 ( 13.500 0.000 0.000) 13.500 22.941 ( -10.124 0.000 0.000) 10.124 23.309 ( 2.911 0.000 0.000) 2.911 23.527 ( -4.380 0.000 0.000) 4.380 48.149 ( 0.878 0.000 0.000) 0.878 48.188 ( -0.225 0.000 0.000) 0.225 48.963 ( 8.923 0.000 0.000) 8.923 49.557 ( -8.141 0.000 0.000) 8.141 57.434 ( -0.042 0.000 0.000) 0.042 57.434 ( -0.040 0.000 0.000) 0.040 57.772 ( 0.471 0.000 0.000) 0.471 57.804 ( -0.540 0.000 0.000) 0.540 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 1.124 ( 19.748 0.000 0.000) 19.748 1.350 ( 19.657 0.000 0.000) 19.657 1.507 ( -18.549 0.000 0.000) 18.549 1.703 ( -15.605 0.000 0.000) 15.605 1.848 ( 19.846 0.000 0.000) 19.846 2.149 ( -9.859 0.000 0.000) 9.859 2.210 ( 1.216 0.000 0.000) 1.216 2.251 ( -2.205 0.000 0.000) 2.205 2.426 ( 1.650 0.000 0.000) 1.650 2.490 ( -4.443 0.000 0.000) 4.443 2.538 ( 3.914 0.000 0.000) 3.914 2.608 ( -3.093 0.000 0.000) 3.093 3.276 ( 1.754 0.000 0.000) 1.754 3.301 ( -0.765 0.000 0.000) 0.765 3.479 ( 0.880 0.000 0.000) 0.880 3.481 ( 0.859 0.000 0.000) 0.859 3.721 ( 9.713 0.000 0.000) 9.713 3.826 ( 9.491 0.000 0.000) 9.491 3.915 ( -9.669 0.000 0.000) 9.669 3.998 ( -7.834 0.000 0.000) 7.834 4.107 ( 9.394 0.000 0.000) 9.394 4.315 ( -11.588 0.000 0.000) 11.588 4.714 ( 2.951 0.000 0.000) 2.951 4.775 ( -2.967 0.000 0.000) 2.967 8.544 ( 0.725 0.000 0.000) 0.725 8.556 ( -0.308 0.000 0.000) 0.308 9.167 ( -2.040 0.000 0.000) 2.040 9.176 ( -2.802 0.000 0.000) 2.802 10.115 ( 9.752 0.000 0.000) 9.752 10.350 ( -13.689 0.000 0.000) 13.689 14.450 ( 4.983 0.000 0.000) 4.983 14.511 ( -1.141 0.000 0.000) 1.141 20.934 ( 1.907 0.000 0.000) 1.907 20.952 ( -0.081 0.000 0.000) 0.081 21.482 ( 3.443 0.000 0.000) 3.443 21.548 ( -3.200 0.000 0.000) 3.200 21.653 ( 0.743 0.000 0.000) 0.743 21.669 ( -0.863 0.000 0.000) 0.863 21.766 ( 0.563 0.000 0.000) 0.563 21.779 ( -0.714 0.000 0.000) 0.714 21.890 ( 0.867 0.000 0.000) 0.867 21.908 ( -0.903 0.000 0.000) 0.903 22.362 ( 16.743 0.000 0.000) 16.743 22.686 ( -15.336 0.000 0.000) 15.336 23.373 ( 3.486 0.000 0.000) 3.486 23.445 ( -3.870 0.000 0.000) 3.870 48.167 ( 0.844 0.000 0.000) 0.844 48.181 ( -0.553 0.000 0.000) 0.553 49.161 ( 10.721 0.000 0.000) 10.721 49.372 ( -10.366 0.000 0.000) 10.366 57.433 ( -0.010 0.000 0.000) 0.010 57.433 ( -0.026 0.000 0.000) 0.026 57.782 ( 0.541 0.000 0.000) 0.541 57.793 ( -0.576 0.000 0.000) 0.576 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 0.511 ( 12.868 12.868 0.000) 18.198 0.555 ( 13.664 13.664 0.000) 19.323 1.062 ( 25.281 25.281 0.000) 35.753 1.970 ( -2.476 -2.476 0.000) 3.501 2.063 ( -1.371 -1.371 0.000) 1.939 2.135 ( -4.004 -4.004 0.000) 5.662 2.265 ( -3.657 -3.657 0.000) 5.172 2.385 ( 3.151 3.151 0.000) 4.455 2.401 ( 0.315 0.315 0.000) 0.445 2.479 ( -9.775 -9.775 0.000) 13.824 2.632 ( -4.743 -4.743 0.000) 6.707 2.747 ( 0.520 0.520 0.000) 0.735 3.216 ( 2.644 2.644 0.000) 3.739 3.337 ( 5.731 5.731 0.000) 8.104 3.382 ( 1.340 1.340 0.000) 1.895 3.447 ( 2.529 2.529 0.000) 3.576 3.489 ( 3.196 3.196 0.000) 4.520 3.507 ( 0.373 0.373 0.000) 0.527 3.874 ( 8.103 8.103 0.000) 11.459 4.181 ( -4.731 -4.731 0.000) 6.691 4.188 ( -2.766 -2.766 0.000) 3.912 4.620 ( -1.756 -1.756 0.000) 2.483 4.673 ( -2.088 -2.088 0.000) 2.952 4.841 ( -3.076 -3.076 0.000) 4.350 8.533 ( -0.210 -0.210 0.000) 0.297 8.546 ( 0.341 0.341 0.000) 0.482 9.306 ( -4.599 -4.599 0.000) 6.504 9.320 ( -4.007 -4.007 0.000) 5.667 9.886 ( -0.437 -0.437 0.000) 0.618 10.770 ( -9.142 -9.142 0.000) 12.928 14.253 ( 4.986 4.986 0.000) 7.051 14.481 ( 2.345 2.345 0.000) 3.316 20.806 ( 2.080 2.080 0.000) 2.941 20.995 ( 3.103 3.103 0.000) 4.388 21.342 ( -0.212 -0.212 0.000) 0.300 21.635 ( 0.203 0.203 0.000) 0.288 21.678 ( 1.016 1.016 0.000) 1.437 21.693 ( -0.431 -0.431 0.000) 0.609 21.722 ( -1.306 -1.306 0.000) 1.847 21.796 ( -0.233 -0.233 0.000) 0.329 21.812 ( 1.148 1.148 0.000) 1.623 21.868 ( 0.317 0.317 0.000) 0.449 21.933 ( -0.384 -0.384 0.000) 0.543 23.039 ( -9.880 -9.880 0.000) 13.972 23.262 ( 7.335 7.335 0.000) 10.373 23.734 ( 4.475 4.475 0.000) 6.329 48.140 ( 0.518 0.518 0.000) 0.732 48.190 ( -0.022 -0.022 0.000) 0.032 48.837 ( 3.056 3.056 0.000) 4.323 49.638 ( -4.591 -4.591 0.000) 6.493 57.434 ( -0.039 -0.039 0.000) 0.055 57.435 ( -0.010 -0.010 0.000) 0.015 57.767 ( 0.278 0.278 0.000) 0.394 57.824 ( 0.246 0.246 0.000) 0.348 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 17.047 7.358 0.000) 18.567 0.919 ( 20.613 2.054 0.000) 20.715 1.567 ( 24.414 17.635 0.000) 30.117 1.842 ( -11.540 1.577 0.000) 11.647 1.949 ( -11.119 -1.947 0.000) 11.289 2.092 ( 0.937 -5.696 0.000) 5.773 2.209 ( -2.432 -6.628 0.000) 7.060 2.321 ( -4.166 -11.384 0.000) 12.123 2.369 ( -2.930 5.278 0.000) 6.037 2.488 ( 5.522 3.100 0.000) 6.332 2.519 ( -6.254 -6.349 0.000) 8.912 2.729 ( -1.922 4.082 0.000) 4.512 3.276 ( 3.172 3.803 0.000) 4.952 3.391 ( 0.176 7.547 0.000) 7.549 3.427 ( 2.678 0.137 0.000) 2.682 3.499 ( 1.472 2.017 0.000) 2.497 3.555 ( 5.627 0.699 0.000) 5.670 3.625 ( 9.341 -0.587 0.000) 9.359 4.009 ( 1.467 4.376 0.000) 4.615 4.070 ( -2.131 -0.657 0.000) 2.230 4.107 ( -5.358 -2.427 0.000) 5.882 4.539 ( -8.092 -0.007 0.000) 8.092 4.642 ( 0.605 -2.326 0.000) 2.403 4.782 ( -2.525 -4.200 0.000) 4.901 8.530 ( 0.075 -0.366 0.000) 0.373 8.553 ( 0.274 -0.032 0.000) 0.276 9.200 ( -5.340 -4.395 0.000) 6.916 9.222 ( -5.257 -3.795 0.000) 6.483 9.913 ( 3.440 -4.632 0.000) 5.770 10.532 ( -14.084 -9.539 0.000) 17.010 14.375 ( 6.691 4.541 0.000) 8.086 14.530 ( 2.146 2.745 0.000) 3.484 20.871 ( 3.857 0.994 0.000) 3.983 21.017 ( -0.388 5.457 0.000) 5.471 21.386 ( 3.872 -2.468 0.000) 4.592 21.625 ( -3.582 2.039 0.000) 4.121 21.641 ( 0.433 0.089 0.000) 0.442 21.682 ( -0.721 -0.351 0.000) 0.801 21.749 ( 1.037 -1.174 0.000) 1.566 21.789 ( -0.535 -0.433 0.000) 0.688 21.877 ( 0.595 0.207 0.000) 0.630 21.922 ( -0.678 -0.279 0.000) 0.734 21.936 ( 11.035 -7.706 0.000) 13.460 22.806 ( -13.263 -12.127 0.000) 17.971 23.422 ( 8.085 12.251 0.000) 14.678 23.751 ( -1.735 14.729 0.000) 14.831 48.153 ( 0.807 0.404 0.000) 0.903 48.189 ( -0.189 0.029 0.000) 0.191 48.948 ( 7.754 -0.542 0.000) 7.773 49.509 ( -8.159 -4.674 0.000) 9.403 57.433 ( -0.027 -0.024 0.000) 0.036 57.434 ( -0.036 0.009 0.000) 0.037 57.774 ( 0.480 0.245 0.000) 0.539 57.818 ( -0.741 0.860 0.000) 1.135 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 18.705 4.480 0.000) 19.234 1.319 ( 19.474 -1.201 0.000) 19.511 1.537 ( -18.045 3.051 0.000) 18.301 1.673 ( -16.100 -1.973 0.000) 16.221 1.988 ( 17.098 12.102 0.000) 20.947 2.120 ( 1.511 -6.541 0.000) 6.713 2.166 ( -1.764 -6.690 0.000) 6.919 2.258 ( -8.703 8.063 0.000) 11.864 2.316 ( 2.695 -10.223 0.000) 10.572 2.401 ( -5.476 -8.231 0.000) 9.886 2.594 ( 4.970 4.677 0.000) 6.825 2.677 ( -3.404 5.146 0.000) 6.169 3.333 ( 2.564 5.177 0.000) 5.777 3.375 ( -1.549 6.520 0.000) 6.701 3.479 ( 2.372 0.673 0.000) 2.465 3.509 ( -0.444 1.722 0.000) 1.778 3.701 ( 8.486 -1.648 0.000) 8.645 3.812 ( 9.199 -1.404 0.000) 9.306 3.874 ( -8.807 -3.242 0.000) 9.385 3.979 ( -7.576 -1.952 0.000) 7.824 4.178 ( 7.475 5.709 0.000) 9.406 4.350 ( -9.864 3.035 0.000) 10.321 4.678 ( 2.654 -3.267 0.000) 4.209 4.733 ( -2.679 -3.970 0.000) 4.790 8.538 ( 0.695 -0.545 0.000) 0.883 8.552 ( -0.468 -0.427 0.000) 0.633 9.124 ( -1.793 -3.982 0.000) 4.368 9.137 ( -2.890 -3.735 0.000) 4.722 10.031 ( 8.692 -7.684 0.000) 11.601 10.252 ( -13.339 -9.283 0.000) 16.251 14.492 ( 4.659 3.945 0.000) 6.105 14.547 ( -0.824 3.312 0.000) 3.413 20.943 ( 3.204 1.707 0.000) 3.630 20.994 ( -1.920 3.620 0.000) 4.098 21.469 ( 4.299 -1.036 0.000) 4.422 21.551 ( -3.942 0.334 0.000) 3.956 21.652 ( 0.660 -0.067 0.000) 0.664 21.667 ( -0.790 -0.224 0.000) 0.821 21.764 ( 0.659 -0.270 0.000) 0.712 21.777 ( -0.677 -0.252 0.000) 0.723 21.891 ( 0.780 0.049 0.000) 0.781 21.907 ( -0.817 -0.125 0.000) 0.827 22.206 ( 15.512 -12.038 0.000) 19.635 22.519 ( -15.597 -13.305 0.000) 20.501 23.571 ( 6.820 17.032 0.000) 18.347 23.686 ( -4.719 18.358 0.000) 18.955 48.169 ( 0.770 0.259 0.000) 0.812 48.182 ( -0.494 0.125 0.000) 0.510 49.127 ( 9.960 -2.883 0.000) 10.369 49.327 ( -10.026 -4.224 0.000) 10.879 57.433 ( 0.007 -0.000 0.000) 0.008 57.434 ( -0.036 0.014 0.000) 0.038 57.785 ( 0.677 0.320 0.000) 0.749 57.801 ( -0.864 0.607 0.000) 1.056 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 1.014 ( 12.618 12.618 0.000) 17.845 1.066 ( 12.142 12.142 0.000) 17.171 1.860 ( -2.686 -2.686 0.000) 3.799 1.888 ( -3.995 -3.995 0.000) 5.650 1.950 ( 15.698 15.698 0.000) 22.200 1.959 ( -3.832 -3.832 0.000) 5.419 2.073 ( -9.966 -9.966 0.000) 14.093 2.090 ( -4.903 -4.903 0.000) 6.933 2.367 ( -8.554 -8.554 0.000) 12.097 2.463 ( 2.819 2.819 0.000) 3.987 2.571 ( 5.294 5.294 0.000) 7.486 2.780 ( 0.924 0.924 0.000) 1.307 3.364 ( 4.743 4.743 0.000) 6.708 3.450 ( 1.941 1.941 0.000) 2.746 3.533 ( 3.898 3.898 0.000) 5.513 3.537 ( 1.397 1.397 0.000) 1.976 3.585 ( 2.953 2.953 0.000) 4.176 3.631 ( 3.551 3.551 0.000) 5.023 3.944 ( -6.494 -6.494 0.000) 9.183 4.036 ( -4.754 -4.754 0.000) 6.723 4.174 ( 6.290 6.290 0.000) 8.896 4.521 ( -3.317 -3.317 0.000) 4.692 4.598 ( -1.130 -1.130 0.000) 1.598 4.692 ( -3.749 -3.749 0.000) 5.302 8.523 ( -0.262 -0.262 0.000) 0.370 8.550 ( -0.307 -0.307 0.000) 0.434 9.101 ( -4.882 -4.882 0.000) 6.904 9.130 ( -4.958 -4.958 0.000) 7.012 9.838 ( -1.978 -1.978 0.000) 2.798 10.289 ( -13.967 -13.967 0.000) 19.753 14.485 ( 5.947 5.947 0.000) 8.410 14.591 ( 2.849 2.849 0.000) 4.029 20.923 ( 3.850 3.850 0.000) 5.445 21.105 ( 2.001 2.001 0.000) 2.830 21.369 ( 2.009 2.009 0.000) 2.842 21.644 ( 0.235 0.235 0.000) 0.332 21.657 ( -1.943 -1.943 0.000) 2.748 21.672 ( -0.566 -0.566 0.000) 0.800 21.718 ( 0.987 0.987 0.000) 1.396 21.779 ( -0.459 -0.459 0.000) 0.650 21.863 ( 0.811 0.811 0.000) 1.147 21.883 ( 0.397 0.397 0.000) 0.561 21.914 ( -0.486 -0.486 0.000) 0.688 22.536 ( -14.556 -14.556 0.000) 20.585 23.692 ( 13.441 13.441 0.000) 19.009 23.972 ( 6.863 6.863 0.000) 9.706 48.164 ( 0.617 0.617 0.000) 0.873 48.188 ( -0.076 -0.076 0.000) 0.108 48.973 ( 3.327 3.327 0.000) 4.705 49.385 ( -7.609 -7.609 0.000) 10.760 57.433 ( -0.003 -0.003 0.000) 0.004 57.434 ( -0.016 -0.016 0.000) 0.022 57.781 ( 0.408 0.408 0.000) 0.578 57.823 ( -0.397 -0.397 0.000) 0.561 ======================= Grid point 17 (9/50) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 15.946 8.628 0.000) 18.130 1.352 ( 15.766 4.795 0.000) 16.479 1.627 ( -16.607 6.057 0.000) 17.677 1.657 ( -14.549 0.503 0.000) 14.557 1.960 ( 1.752 -9.119 0.000) 9.285 2.010 ( -3.233 -7.491 0.000) 8.159 2.064 ( 5.257 -14.441 0.000) 15.368 2.200 ( -8.014 -11.376 0.000) 13.915 2.268 ( 13.156 14.018 0.000) 19.225 2.446 ( -4.791 9.642 0.000) 10.767 2.683 ( 5.409 3.769 0.000) 6.593 2.764 ( -2.528 3.118 0.000) 4.014 3.453 ( 4.113 6.409 0.000) 7.615 3.497 ( 2.584 0.986 0.000) 2.766 3.522 ( -2.717 7.683 0.000) 8.149 3.538 ( -1.197 1.012 0.000) 1.568 3.676 ( 5.867 -0.436 0.000) 5.883 3.772 ( 8.155 -2.574 0.000) 8.551 3.806 ( -7.089 -3.522 0.000) 7.916 3.921 ( -6.805 -3.849 0.000) 7.819 4.283 ( 5.276 4.025 0.000) 6.636 4.403 ( -6.956 1.251 0.000) 7.067 4.611 ( 1.652 -2.674 0.000) 3.143 4.645 ( -1.670 -3.909 0.000) 4.250 8.525 ( 0.488 -0.737 0.000) 0.884 8.539 ( -0.807 -0.832 0.000) 1.159 9.034 ( -1.435 -4.449 0.000) 4.675 9.049 ( -2.780 -4.533 0.000) 5.318 9.862 ( 4.759 -8.101 0.000) 9.395 10.027 ( -11.563 -12.268 0.000) 16.859 14.586 ( 3.782 4.933 0.000) 6.216 14.623 ( 0.038 3.839 0.000) 3.839 21.008 ( 4.455 4.655 0.000) 6.444 21.086 ( -3.080 5.121 0.000) 5.976 21.456 ( 5.609 0.271 0.000) 5.616 21.566 ( -5.417 1.272 0.000) 5.564 21.651 ( 0.429 -0.040 0.000) 0.431 21.661 ( -0.578 -0.327 0.000) 0.664 21.756 ( 1.150 -0.437 0.000) 1.231 21.770 ( -0.477 -0.354 0.000) 0.594 21.892 ( 0.534 0.111 0.000) 0.545 21.903 ( -0.574 -0.205 0.000) 0.610 21.981 ( 10.862 -9.776 0.000) 14.614 22.244 ( -14.714 -13.905 0.000) 20.244 23.916 ( 8.758 16.011 0.000) 18.250 24.021 ( -1.624 13.857 0.000) 13.952 48.176 ( 0.562 0.364 0.000) 0.670 48.185 ( -0.321 0.115 0.000) 0.341 49.075 ( 6.692 -1.777 0.000) 6.924 49.225 ( -8.197 -5.585 0.000) 9.919 57.433 ( 0.022 0.011 0.000) 0.024 57.434 ( -0.030 0.005 0.000) 0.031 57.791 ( 0.688 0.215 0.000) 0.721 57.808 ( -0.930 -0.021 0.000) 0.930 ======================= Grid point 24 (10/50) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 1.497 ( 9.161 9.161 0.000) 12.956 1.506 ( 12.212 12.212 0.000) 17.270 1.656 ( -3.852 -3.852 0.000) 5.448 1.766 ( -4.571 -4.571 0.000) 6.465 1.782 ( -1.073 -1.073 0.000) 1.517 1.810 ( -2.664 -2.664 0.000) 3.768 1.872 ( -6.134 -6.134 0.000) 8.674 1.974 ( -11.066 -11.066 0.000) 15.649 2.507 ( 9.083 9.083 0.000) 12.845 2.583 ( 2.333 2.333 0.000) 3.299 2.739 ( 2.549 2.549 0.000) 3.605 2.786 ( -1.100 -1.100 0.000) 1.556 3.519 ( 1.280 1.280 0.000) 1.811 3.541 ( -0.672 -0.672 0.000) 0.950 3.572 ( 5.409 5.409 0.000) 7.649 3.637 ( 1.322 1.322 0.000) 1.870 3.690 ( 1.739 1.739 0.000) 2.459 3.737 ( 1.504 1.504 0.000) 2.127 3.739 ( -3.121 -3.121 0.000) 4.414 3.829 ( -5.369 -5.369 0.000) 7.593 4.331 ( 1.691 1.691 0.000) 2.392 4.378 ( -2.891 -2.891 0.000) 4.088 4.593 ( 0.434 0.434 0.000) 0.614 4.604 ( -0.691 -0.691 0.000) 0.977 8.515 ( -0.117 -0.117 0.000) 0.166 8.522 ( -0.765 -0.765 0.000) 1.081 8.972 ( -1.526 -1.526 0.000) 2.158 8.979 ( -2.195 -2.195 0.000) 3.104 9.760 ( -1.407 -1.407 0.000) 1.990 9.821 ( -7.457 -7.457 0.000) 10.546 14.664 ( 2.568 2.568 0.000) 3.631 14.677 ( 1.245 1.245 0.000) 1.761 21.105 ( 4.457 4.457 0.000) 6.303 21.151 ( 0.499 0.499 0.000) 0.706 21.500 ( 4.158 4.158 0.000) 5.880 21.577 ( -1.776 -1.776 0.000) 2.512 21.651 ( 0.098 0.098 0.000) 0.138 21.655 ( -0.263 -0.263 0.000) 0.372 21.755 ( 0.752 0.752 0.000) 1.064 21.765 ( -0.187 -0.187 0.000) 0.265 21.864 ( -0.453 -0.453 0.000) 0.641 21.895 ( 0.177 0.177 0.000) 0.250 21.899 ( -0.219 -0.219 0.000) 0.310 21.989 ( -11.222 -11.222 0.000) 15.871 24.155 ( 7.484 7.484 0.000) 10.583 24.196 ( 3.468 3.468 0.000) 4.904 48.182 ( 0.265 0.265 0.000) 0.375 48.185 ( -0.052 -0.052 0.000) 0.074 49.069 ( 1.319 1.319 0.000) 1.865 49.125 ( -4.184 -4.184 0.000) 5.917 57.433 ( 0.015 0.015 0.000) 0.021 57.434 ( -0.008 -0.008 0.000) 0.011 57.795 ( 0.246 0.246 0.000) 0.348 57.802 ( -0.422 -0.422 0.000) 0.597 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 0.381 ( -0.000 -0.000 19.594) 19.594 0.381 ( 0.000 0.000 19.594) 19.594 0.812 ( 0.000 0.000 40.963) 40.963 2.076 ( 0.000 0.000 5.165) 5.165 2.091 ( 0.000 0.000 -7.429) 7.429 2.091 ( 0.000 0.000 -7.429) 7.429 2.134 ( 0.000 0.000 -6.918) 6.918 2.134 ( -0.000 -0.000 -6.918) 6.918 2.403 ( 0.000 -0.000 -0.168) 0.168 2.403 ( 0.000 0.000 -0.168) 0.168 2.887 ( 0.000 0.000 8.110) 8.110 2.887 ( 0.000 0.000 8.110) 8.110 3.128 ( 0.000 0.000 -4.064) 4.064 3.363 ( 0.000 0.000 -0.771) 0.771 3.363 ( 0.000 0.000 -0.771) 0.771 3.366 ( 0.000 0.000 1.111) 1.111 3.380 ( -0.000 -0.000 -6.428) 6.428 3.405 ( 0.000 0.000 -1.457) 1.457 3.697 ( 0.000 0.000 8.208) 8.208 4.239 ( 0.000 0.000 -3.913) 3.913 4.239 ( 0.000 0.000 -3.913) 3.913 4.593 ( 0.000 0.000 -5.000) 5.000 4.750 ( 0.000 0.000 2.855) 2.855 4.884 ( 0.000 0.000 -1.939) 1.939 8.564 ( 0.000 0.000 2.620) 2.620 8.564 ( 0.000 0.000 2.620) 2.620 9.426 ( 0.000 0.000 2.086) 2.086 9.426 ( -0.000 -0.000 2.086) 2.086 9.874 ( 0.000 0.000 -1.570) 1.570 10.666 ( -0.000 -0.000 -25.579) 25.579 14.879 ( 0.000 0.000 41.033) 41.033 17.621 ( 0.000 0.000 10.725) 10.725 20.792 ( -0.000 0.000 2.743) 2.743 20.792 ( 0.000 0.000 2.743) 2.743 21.379 ( -0.000 -0.000 2.762) 2.762 21.379 ( -0.000 -0.000 2.762) 2.762 21.631 ( 0.000 0.000 0.087) 0.087 21.708 ( 0.000 0.000 -0.708) 0.708 21.739 ( 0.000 0.000 -1.146) 1.146 21.739 ( 0.000 0.000 -1.146) 1.146 21.784 ( -0.000 -0.000 0.004) 0.004 21.822 ( 0.000 0.000 1.420) 1.420 21.862 ( 0.000 0.000 0.100) 0.100 21.937 ( 0.000 0.000 -0.387) 0.387 23.240 ( 0.000 0.000 -0.474) 0.474 23.240 ( 0.000 0.000 -0.474) 0.474 48.242 ( -0.000 -0.000 5.016) 5.016 48.688 ( 0.000 0.000 -8.092) 8.092 48.688 ( 0.000 0.000 -8.092) 8.092 50.079 ( 0.000 0.000 0.049) 0.049 57.447 ( -0.000 -0.000 1.149) 1.149 57.447 ( 0.000 0.000 1.149) 1.149 57.764 ( 0.000 0.000 0.311) 0.311 57.813 ( 0.000 0.000 -0.294) 0.294 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 13.535 0.000 15.462) 20.549 0.608 ( 18.399 0.000 11.918) 21.922 1.042 ( 21.972 0.000 29.598) 36.862 1.975 ( -7.445 0.000 -4.609) 8.757 2.092 ( -0.666 0.000 -10.379) 10.400 2.130 ( -0.224 0.000 -3.585) 3.592 2.154 ( -2.029 0.000 -5.222) 5.602 2.161 ( 3.826 0.000 -1.482) 4.103 2.416 ( 1.009 0.000 0.328) 1.061 2.465 ( 4.026 0.000 -8.097) 9.042 2.781 ( -7.297 0.000 9.628) 12.081 2.885 ( -1.035 0.000 9.982) 10.036 3.197 ( 3.960 0.000 -5.737) 6.971 3.245 ( -4.266 0.000 0.705) 4.324 3.377 ( 1.538 0.000 -2.052) 2.565 3.398 ( 2.632 0.000 -0.372) 2.658 3.440 ( 1.930 0.000 -4.888) 5.255 3.472 ( 6.451 0.000 0.815) 6.503 3.773 ( 6.355 0.000 3.338) 7.178 4.191 ( -4.625 0.000 -3.546) 5.828 4.262 ( -0.386 0.000 0.625) 0.734 4.534 ( -2.123 0.000 -7.694) 7.981 4.709 ( -4.961 0.000 2.177) 5.417 4.855 ( -2.134 0.000 -1.626) 2.683 8.565 ( -0.017 0.000 2.688) 2.688 8.569 ( 0.432 0.000 2.564) 2.600 9.382 ( -4.061 0.000 2.559) 4.800 9.430 ( -1.210 0.000 4.209) 4.379 9.881 ( 1.110 0.000 -1.798) 2.113 10.610 ( -5.531 0.000 -22.531) 23.200 14.877 ( -0.197 0.000 38.941) 38.941 15.826 ( -75.710 0.000 93.554) 120.351 20.824 ( 2.975 0.000 2.313) 3.768 20.935 ( 2.009 0.000 0.676) 2.120 21.396 ( 1.603 0.000 2.614) 3.067 21.633 ( -0.517 0.000 -0.564) 0.765 21.633 ( 0.187 0.000 0.018) 0.188 21.681 ( 0.045 0.000 -1.831) 1.831 21.752 ( 0.538 0.000 -0.221) 0.582 21.817 ( -0.459 0.000 1.310) 1.388 21.840 ( 6.519 0.000 -1.014) 6.598 21.865 ( 0.333 0.000 -0.067) 0.340 21.933 ( -0.306 0.000 -0.317) 0.440 22.602 ( 42.702 0.000 -44.627) 61.766 23.207 ( -2.798 0.000 -5.407) 6.088 23.247 ( 0.730 0.000 -1.433) 1.608 48.246 ( 0.408 0.000 5.422) 5.438 48.515 ( -11.302 0.000 12.919) 17.165 48.734 ( 4.606 0.000 -8.538) 9.701 49.695 ( -18.931 0.000 3.293) 19.216 57.447 ( -0.022 0.000 1.141) 1.141 57.480 ( 1.138 0.000 2.182) 2.461 57.768 ( 0.392 0.000 0.601) 0.717 57.811 ( -0.238 0.000 -0.194) 0.307 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 14.112 0.000 10.712) 17.717 0.999 ( 20.146 0.000 6.481) 21.162 1.540 ( 25.456 0.000 17.711) 31.011 1.776 ( -12.589 0.000 -5.023) 13.554 1.999 ( -9.883 0.000 2.261) 10.139 2.108 ( -0.625 0.000 -13.163) 13.178 2.122 ( -0.597 0.000 -5.249) 5.283 2.239 ( 3.648 0.000 2.138) 4.228 2.420 ( -1.311 0.000 0.880) 1.579 2.497 ( -0.646 0.000 -7.282) 7.311 2.676 ( -2.490 0.000 11.012) 11.290 2.829 ( -4.137 0.000 12.123) 12.809 3.217 ( 0.624 0.000 -2.182) 2.269 3.247 ( 1.288 0.000 -5.809) 5.950 3.420 ( 2.504 0.000 -2.308) 3.405 3.436 ( 1.729 0.000 -2.503) 3.042 3.529 ( 6.770 0.000 -2.277) 7.143 3.629 ( 8.558 0.000 0.133) 8.559 3.907 ( 6.939 0.000 -2.242) 7.292 4.071 ( -7.157 0.000 -2.460) 7.568 4.180 ( -6.655 0.000 3.523) 7.530 4.542 ( -11.358 0.000 0.080) 11.359 4.571 ( 4.576 0.000 -7.494) 8.781 4.817 ( -2.080 0.000 -0.666) 2.184 8.565 ( 0.069 0.000 2.776) 2.777 8.578 ( 0.356 0.000 2.382) 2.409 9.292 ( -4.274 0.000 4.304) 6.066 9.365 ( -4.752 0.000 8.509) 9.746 9.932 ( 4.321 0.000 -3.109) 5.323 10.456 ( -9.739 0.000 -15.703) 18.478 14.872 ( -0.345 0.000 34.809) 34.811 15.032 ( -16.899 0.000 60.215) 62.541 20.891 ( 3.403 0.000 1.492) 3.716 20.959 ( 0.777 0.000 1.411) 1.611 21.436 ( 2.357 0.000 1.882) 3.017 21.594 ( -2.585 0.000 -1.028) 2.782 21.640 ( 0.496 0.000 -0.050) 0.499 21.680 ( -0.329 0.000 -0.535) 0.628 21.759 ( 0.394 0.000 0.161) 0.426 21.804 ( -0.826 0.000 1.086) 1.365 21.874 ( 0.623 0.000 -0.109) 0.633 21.920 ( -0.603 0.000 -0.438) 0.745 22.044 ( 13.360 0.000 -1.201) 13.414 22.904 ( -5.057 0.000 -5.669) 7.597 23.211 ( 4.075 0.000 -24.158) 24.499 23.265 ( 0.974 0.000 -4.234) 4.344 48.257 ( 0.717 0.000 6.668) 6.706 48.361 ( -4.681 0.000 15.831) 16.508 48.862 ( 8.037 0.000 -9.780) 12.658 49.431 ( -10.410 0.000 -9.710) 14.236 57.448 ( 0.131 0.000 1.248) 1.255 57.481 ( -0.596 0.000 3.285) 3.339 57.777 ( 0.546 0.000 0.765) 0.940 57.805 ( -0.376 0.000 0.066) 0.381 ======================= Grid point 52 (14/50) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 15.528 0.000 3.368) 15.889 1.354 ( 9.955 0.000 0.646) 9.976 1.521 ( -7.157 0.000 2.214) 7.492 1.746 ( -14.948 0.000 3.926) 15.455 1.978 ( 17.738 0.000 12.310) 21.592 2.107 ( 0.579 0.000 -10.248) 10.264 2.109 ( -0.708 0.000 -7.115) 7.150 2.240 ( -6.566 0.000 8.002) 10.351 2.396 ( 1.522 0.000 -1.768) 2.333 2.455 ( -3.180 0.000 -3.711) 4.886 2.682 ( 2.372 0.000 10.165) 10.438 2.746 ( -3.881 0.000 10.871) 11.543 3.240 ( 1.209 0.000 -3.656) 3.850 3.256 ( -0.296 0.000 -4.680) 4.690 3.462 ( 1.407 0.000 -1.720) 2.222 3.467 ( 0.932 0.000 -1.557) 1.815 3.682 ( 8.073 0.000 -3.502) 8.800 3.769 ( 3.093 0.000 -3.737) 4.851 3.943 ( -3.231 0.000 0.704) 3.307 4.005 ( -3.414 0.000 -2.222) 4.073 4.093 ( 5.370 0.000 0.545) 5.397 4.297 ( -12.485 0.000 -1.738) 12.605 4.672 ( 5.144 0.000 -3.111) 6.012 4.761 ( -3.697 0.000 -0.972) 3.823 8.570 ( 0.467 0.000 2.505) 2.548 8.579 ( -0.279 0.000 2.255) 2.272 9.240 ( -0.514 0.000 7.043) 7.061 9.274 ( -3.674 0.000 9.085) 9.800 10.057 ( 8.239 0.000 -5.169) 9.726 10.248 ( -10.700 0.000 -9.215) 14.121 14.864 ( -0.284 0.000 33.374) 33.375 14.876 ( -2.401 0.000 39.678) 39.751 20.945 ( 1.899 0.000 1.097) 2.193 20.966 ( -0.225 0.000 1.235) 1.255 21.486 ( 2.655 0.000 0.465) 2.696 21.540 ( -2.784 0.000 -0.812) 2.900 21.653 ( 0.786 0.000 0.009) 0.786 21.669 ( -0.764 0.000 -0.036) 0.765 21.770 ( 0.693 0.000 0.380) 0.790 21.786 ( -0.917 0.000 0.723) 1.168 21.889 ( 0.819 0.000 -0.185) 0.840 21.905 ( -0.844 0.000 -0.280) 0.890 22.350 ( 16.821 0.000 -1.218) 16.865 22.675 ( -15.342 0.000 -1.019) 15.376 23.271 ( 1.530 0.000 -16.085) 16.158 23.280 ( 0.364 0.000 -8.876) 8.884 48.274 ( 1.041 0.000 8.822) 8.883 48.301 ( -1.901 0.000 11.994) 12.143 49.040 ( 9.701 0.000 -11.415) 14.980 49.235 ( -9.895 0.000 -12.370) 15.841 57.453 ( 0.475 0.000 1.724) 1.789 57.466 ( -0.791 0.000 2.603) 2.720 57.788 ( 0.489 0.000 0.661) 0.823 57.797 ( -0.429 0.000 0.388) 0.578 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.14 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 11.288 11.288 11.240) 19.524 0.733 ( 9.401 9.401 16.250) 20.995 1.270 ( 19.954 19.954 20.871) 35.099 1.968 ( -2.986 -2.986 -2.431) 4.872 2.013 ( -3.796 -3.796 -12.105) 13.242 2.119 ( -0.699 -0.699 -0.639) 1.177 2.131 ( -3.239 -3.239 -1.085) 4.707 2.223 ( 3.767 3.767 -6.152) 8.139 2.367 ( -1.824 -1.824 -0.053) 2.580 2.557 ( 4.427 4.427 -9.813) 11.640 2.701 ( -6.293 -6.293 11.303) 14.386 2.839 ( -3.802 -3.802 11.130) 12.361 3.225 ( -0.541 -0.541 -1.367) 1.566 3.253 ( 3.602 3.602 -7.560) 9.117 3.395 ( 2.259 2.259 0.903) 3.320 3.442 ( 2.707 2.707 -0.249) 3.836 3.467 ( 2.266 2.266 -4.777) 5.752 3.497 ( 3.698 3.698 0.906) 5.308 3.846 ( 6.178 6.178 -0.380) 8.746 4.146 ( -4.555 -4.555 -3.516) 7.339 4.244 ( -2.549 -2.549 2.941) 4.653 4.509 ( -0.819 -0.819 -8.155) 8.237 4.694 ( -2.448 -2.448 2.154) 4.077 4.818 ( -3.025 -3.025 -2.053) 4.745 8.559 ( -0.234 -0.234 2.567) 2.588 8.575 ( 0.306 0.306 2.675) 2.709 9.351 ( -3.391 -3.391 3.098) 5.708 9.403 ( -2.582 -2.582 6.720) 7.647 9.875 ( -0.204 -0.204 -1.128) 1.165 10.552 ( -5.816 -5.816 -19.470) 21.136 14.876 ( -0.039 -0.039 36.818) 36.818 15.350 ( -30.042 -30.042 80.704) 91.205 20.831 ( 1.894 1.894 2.379) 3.582 20.995 ( 2.946 2.946 -0.015) 4.167 21.370 ( -0.272 -0.272 2.755) 2.781 21.632 ( 0.052 0.052 -0.326) 0.334 21.666 ( 0.084 0.084 -1.177) 1.183 21.685 ( 0.772 0.772 -0.853) 1.385 21.708 ( -1.382 -1.382 -1.360) 2.382 21.797 ( 0.276 0.276 -0.137) 0.414 21.818 ( 0.400 0.400 0.932) 1.091 21.876 ( 0.551 0.551 0.699) 1.047 21.930 ( -0.325 -0.325 -0.275) 0.536 22.987 ( 21.732 21.732 -32.943) 45.054 23.026 ( -10.207 -10.207 -1.198) 14.484 23.414 ( 8.583 8.583 -10.554) 16.085 48.250 ( 0.382 0.382 5.803) 5.828 48.446 ( -5.696 -5.696 17.216) 19.007 48.747 ( 2.694 2.694 -8.824) 9.611 49.562 ( -9.680 -9.680 -3.740) 14.191 57.449 ( 0.071 0.071 1.280) 1.284 57.484 ( 0.092 0.092 2.968) 2.971 57.771 ( 0.311 0.311 0.636) 0.773 57.816 ( 0.183 0.183 -0.623) 0.675 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.29 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 12.736 6.932 9.639) 17.411 1.014 ( 18.090 2.714 9.172) 20.463 1.704 ( 20.730 14.055 12.703) 28.082 1.797 ( -10.693 2.453 -4.016) 11.683 1.981 ( -7.330 -1.901 1.900) 7.807 2.031 ( -1.490 -6.177 -7.741) 10.015 2.105 ( -0.895 -1.907 -1.034) 2.347 2.280 ( 1.698 2.314 -2.815) 4.020 2.358 ( 0.744 -5.263 -1.403) 5.498 2.541 ( -5.466 1.755 3.107) 6.528 2.651 ( 1.186 -0.723 0.993) 1.707 2.754 ( -4.207 -5.547 11.629) 13.554 3.245 ( 2.074 2.729 -3.453) 4.866 3.309 ( 1.955 4.157 -7.428) 8.734 3.428 ( 1.406 2.854 -0.631) 3.243 3.486 ( 1.554 2.933 -1.389) 3.598 3.537 ( 5.538 0.813 -2.321) 6.060 3.632 ( 8.321 0.722 1.005) 8.413 3.966 ( 3.963 4.560 -3.852) 7.165 4.036 ( -4.429 -3.078 -3.238) 6.290 4.151 ( -6.360 -2.858 3.198) 7.671 4.503 ( -3.816 -1.572 -3.883) 5.666 4.606 ( -2.476 1.388 -1.549) 3.234 4.772 ( -1.874 -4.300 -0.814) 4.760 8.557 ( 0.082 -0.544 2.573) 2.631 8.579 ( 0.036 -0.002 2.475) 2.475 9.268 ( -4.161 -2.374 5.191) 7.063 9.329 ( -4.560 -3.176 10.302) 11.705 9.896 ( 2.874 -3.166 -1.493) 4.529 10.391 ( -10.039 -6.397 -12.704) 17.409 14.875 ( -0.138 0.344 32.582) 32.584 14.964 ( -9.895 -5.144 52.285) 53.461 20.889 ( 3.488 0.933 1.755) 4.015 21.020 ( -0.148 4.585 0.186) 4.591 21.406 ( 3.225 -2.380 2.022) 4.489 21.611 ( -3.362 1.655 -1.311) 3.970 21.637 ( 0.311 -0.213 -0.502) 0.627 21.677 ( -0.575 -0.410 -0.493) 0.861 21.746 ( 1.425 -1.541 -0.257) 2.114 21.798 ( -0.600 -0.727 0.822) 1.250 21.869 ( 1.819 -0.716 -0.896) 2.151 21.915 ( 0.946 -1.012 -0.448) 1.456 21.940 ( 7.422 -4.873 0.304) 8.884 22.788 ( -13.388 -12.457 -1.800) 18.375 23.298 ( 10.723 14.358 -15.892) 23.952 23.534 ( 3.080 15.617 -14.273) 21.380 48.260 ( 0.670 0.310 6.954) 6.993 48.350 ( -3.558 -1.081 15.669) 16.104 48.847 ( 6.990 -0.677 -9.815) 12.069 49.376 ( -9.214 -5.167 -10.972) 15.231 57.450 ( 0.109 0.172 1.428) 1.442 57.478 ( -0.588 -0.295 3.279) 3.344 57.779 ( 0.490 0.152 0.608) 0.796 57.813 ( -0.471 0.497 -0.415) 0.801 ======================= Grid point 59 (17/50) ======================= q-point: ( 0.43 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 14.616 4.499 3.402) 15.667 1.359 ( 12.594 1.027 3.088) 13.008 1.537 ( -9.559 2.091 1.643) 9.922 1.736 ( -14.955 -0.529 5.177) 15.834 2.051 ( 1.590 -4.778 -7.121) 8.721 2.077 ( 2.420 0.344 -0.287) 2.461 2.098 ( 11.717 6.778 6.129) 14.859 2.282 ( -2.792 1.678 3.845) 5.039 2.375 ( 0.736 -4.600 -2.011) 5.075 2.424 ( -5.390 -1.076 3.912) 6.746 2.671 ( 0.770 0.223 2.668) 2.786 2.693 ( -1.832 -3.015 8.029) 8.770 3.290 ( 2.191 4.513 -4.439) 6.699 3.321 ( -0.722 5.422 -5.532) 7.779 3.468 ( 2.340 1.270 -1.433) 3.024 3.499 ( -0.479 2.099 -1.241) 2.485 3.668 ( 7.206 -1.188 -2.977) 7.887 3.764 ( 1.628 -0.497 -2.784) 3.263 3.904 ( -1.005 -3.154 1.131) 3.498 4.005 ( -7.152 -1.235 1.210) 7.358 4.131 ( 7.849 3.887 -3.799) 9.547 4.321 ( -10.907 2.272 -2.719) 11.468 4.653 ( 4.035 -1.840 -1.742) 4.764 4.725 ( -3.059 -3.424 -0.489) 4.617 8.564 ( 0.529 -0.606 2.432) 2.562 8.575 ( -0.481 -0.427 2.268) 2.357 9.216 ( -0.661 -2.211 8.285) 8.600 9.245 ( -3.355 -2.601 10.575) 11.395 9.998 ( 7.438 -5.593 -2.999) 9.777 10.181 ( -10.602 -6.574 -6.520) 14.076 14.870 ( -0.324 0.606 30.817) 30.824 14.873 ( -1.228 -0.124 35.863) 35.884 20.954 ( 2.920 1.496 1.085) 3.455 21.000 ( -1.709 3.103 0.607) 3.594 21.475 ( 3.555 -0.955 0.610) 3.732 21.544 ( -3.417 0.403 -0.695) 3.510 21.647 ( 0.711 -0.464 -0.452) 0.962 21.663 ( -0.817 -0.558 -0.339) 1.046 21.766 ( 0.827 -0.381 0.217) 0.936 21.782 ( -0.868 -0.367 0.582) 1.107 21.889 ( 0.806 0.042 -0.211) 0.834 21.905 ( -0.759 -0.074 -0.224) 0.795 22.190 ( 15.167 -11.907 -1.615) 19.350 22.500 ( -15.590 -13.691 -1.958) 20.840 23.458 ( 6.012 17.079 -11.766) 21.594 23.540 ( -2.161 18.228 -12.525) 22.222 48.276 ( 0.966 0.198 8.930) 8.984 48.301 ( -1.680 -0.054 11.868) 11.987 49.008 ( 9.019 -2.764 -11.284) 14.708 49.192 ( -9.454 -4.021 -12.329) 16.048 57.454 ( 0.383 0.094 1.831) 1.873 57.465 ( -0.658 -0.108 2.588) 2.672 57.789 ( 0.565 0.116 0.416) 0.711 57.801 ( -0.633 0.302 0.046) 0.703 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.29 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 10.443 10.443 9.637) 17.635 1.133 ( 11.338 11.338 6.681) 17.371 1.843 ( -4.040 -4.040 -8.062) 9.881 1.845 ( -2.876 -2.876 -1.097) 4.213 1.940 ( -5.005 -5.005 3.399) 7.852 2.042 ( 16.410 16.410 9.970) 25.259 2.056 ( -2.793 -2.793 2.527) 4.690 2.206 ( -6.787 -6.787 4.361) 10.542 2.299 ( -2.507 -2.507 -4.586) 5.797 2.557 ( -0.004 -0.004 8.498) 8.498 2.639 ( -0.502 -0.502 -1.421) 1.589 2.704 ( 0.605 0.605 0.532) 1.007 3.318 ( 4.319 4.319 -4.609) 7.652 3.372 ( 2.769 2.769 -7.575) 8.528 3.503 ( 2.474 2.474 -1.954) 4.008 3.532 ( 1.407 1.407 -1.254) 2.352 3.564 ( 2.629 2.629 -2.920) 4.728 3.681 ( 4.606 4.606 4.419) 7.871 3.913 ( -6.534 -6.534 -3.048) 9.730 4.070 ( -4.791 -4.791 3.028) 7.422 4.097 ( 5.586 5.586 -7.172) 10.670 4.483 ( -1.988 -1.988 -2.862) 4.011 4.601 ( -1.722 -1.722 0.322) 2.456 4.684 ( -3.008 -3.008 -0.689) 4.309 8.548 ( -0.274 -0.274 2.485) 2.515 8.575 ( -0.454 -0.454 2.334) 2.421 9.208 ( -3.138 -3.138 7.572) 8.777 9.258 ( -3.763 -3.763 13.952) 14.932 9.840 ( -1.552 -1.552 0.200) 2.204 10.219 ( -10.459 -10.459 -6.373) 16.106 14.884 ( 0.424 0.424 28.051) 28.057 14.889 ( -1.926 -1.926 37.884) 37.982 20.935 ( 3.414 3.414 1.219) 4.980 21.094 ( 1.813 1.813 -1.061) 2.775 21.387 ( 1.544 1.544 1.816) 2.840 21.634 ( 0.037 0.037 -1.050) 1.051 21.640 ( -2.011 -2.011 -1.486) 3.209 21.652 ( -0.455 -0.455 -1.925) 2.030 21.721 ( 0.911 0.911 0.109) 1.292 21.783 ( -0.521 -0.521 0.371) 0.825 21.857 ( 0.680 0.680 -0.481) 1.075 21.898 ( 0.463 0.463 1.182) 1.352 21.915 ( -0.337 -0.337 0.212) 0.522 22.513 ( -14.622 -14.622 -2.304) 20.807 23.588 ( 13.275 13.275 -11.543) 22.039 23.785 ( 8.821 8.821 -15.602) 19.976 48.269 ( 0.548 0.548 7.822) 7.861 48.324 ( -1.403 -1.403 14.053) 14.192 48.866 ( 2.861 2.861 -10.482) 11.236 49.247 ( -7.496 -7.496 -12.288) 16.229 57.453 ( 0.136 0.136 1.693) 1.704 57.471 ( -0.431 -0.431 3.017) 3.078 57.783 ( 0.287 0.287 0.330) 0.523 57.815 ( -0.338 -0.338 -0.697) 0.845 ======================= Grid point 66 (19/50) ======================= q-point: ( 0.43 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 11.843 9.204 3.862) 15.488 1.413 ( 13.454 4.664 5.146) 15.141 1.612 ( -10.872 5.430 1.152) 12.208 1.741 ( -13.523 1.093 5.825) 14.765 1.928 ( 4.341 -7.165 -2.022) 8.619 2.004 ( -3.029 -4.696 0.959) 5.670 2.145 ( 0.735 -12.543 4.678) 13.407 2.206 ( -4.293 -8.965 0.482) 9.952 2.342 ( 11.535 11.007 6.698) 17.294 2.509 ( -5.172 7.212 5.430) 10.404 2.672 ( 2.611 0.873 -0.878) 2.890 2.708 ( -0.749 1.994 -2.892) 3.592 3.397 ( 3.271 5.954 -5.543) 8.768 3.422 ( 1.386 4.034 -6.765) 7.997 3.513 ( 0.161 2.984 -1.635) 3.407 3.535 ( -1.097 1.574 -1.418) 2.385 3.646 ( 5.033 -0.785 -3.214) 6.023 3.748 ( -3.427 -1.309 -1.929) 4.145 3.833 ( 3.722 -3.605 2.753) 5.868 3.954 ( -6.465 -3.675 3.060) 8.041 4.219 ( 6.808 4.430 -5.760) 9.958 4.369 ( -8.048 1.949 -2.984) 8.802 4.607 ( 1.977 -2.673 -0.287) 3.337 4.646 ( -1.764 -3.725 0.171) 4.125 8.549 ( 0.401 -0.714 2.411) 2.546 8.562 ( -0.767 -0.821 2.257) 2.522 9.168 ( -0.495 -2.185 11.473) 11.690 9.192 ( -2.615 -2.418 14.503) 14.933 9.865 ( 4.448 -6.788 0.391) 8.125 10.011 ( -9.740 -9.798 -1.377) 13.884 14.879 ( 0.375 0.804 28.243) 28.257 14.887 ( -0.156 1.004 25.502) 25.522 21.011 ( 3.954 4.046 0.267) 5.663 21.079 ( -2.665 4.424 -0.634) 5.203 21.461 ( 4.881 -0.033 0.462) 4.902 21.557 ( -4.730 0.844 -0.882) 4.885 21.638 ( 0.410 -0.358 -1.235) 1.350 21.649 ( -0.532 -0.811 -1.229) 1.566 21.757 ( 1.355 -0.458 0.019) 1.430 21.774 ( -0.563 -0.433 0.322) 0.779 21.887 ( 1.041 -0.508 -0.665) 1.335 21.902 ( -0.538 -0.271 -0.221) 0.642 21.982 ( 9.198 -8.004 0.227) 12.195 22.225 ( -14.192 -13.450 -1.851) 19.640 23.796 ( 7.495 15.245 -11.984) 20.789 23.872 ( 0.080 13.752 -13.869) 19.531 48.281 ( 0.754 0.344 9.311) 9.348 48.299 ( -1.060 -0.133 11.480) 11.530 48.956 ( 6.078 -1.889 -11.412) 13.067 49.094 ( -7.660 -5.356 -12.226) 15.389 57.456 ( 0.232 0.076 2.007) 2.022 57.462 ( -0.386 -0.145 2.494) 2.528 57.791 ( 0.503 0.027 -0.001) 0.504 57.803 ( -0.705 -0.159 -0.405) 0.829 ======================= Grid point 73 (20/50) ======================= q-point: ( 0.43 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 8.421 8.421 4.100) 12.595 1.544 ( 10.316 10.316 3.764) 15.067 1.701 ( -2.268 -2.268 4.255) 5.329 1.754 ( 0.075 0.075 0.749) 0.757 1.822 ( -1.116 -1.116 3.694) 4.017 1.897 ( -4.628 -4.628 5.654) 8.649 1.921 ( -6.484 -6.484 5.149) 10.517 1.997 ( -10.184 -10.184 1.704) 14.502 2.545 ( 7.912 7.912 3.729) 11.795 2.619 ( 1.689 1.689 3.731) 4.430 2.692 ( 1.576 1.576 -4.233) 4.784 2.726 ( -0.590 -0.590 -4.423) 4.501 3.481 ( 2.589 2.589 -4.483) 5.788 3.514 ( 4.640 4.640 -6.276) 9.081 3.524 ( -0.716 -0.716 -1.776) 2.044 3.575 ( 0.203 0.203 -5.339) 5.347 3.649 ( 1.363 1.363 -4.032) 4.469 3.698 ( -3.440 -3.440 -3.899) 6.235 3.803 ( 1.376 1.376 5.868) 6.182 3.870 ( -4.474 -4.474 4.272) 7.635 4.299 ( 3.802 3.802 -2.997) 6.155 4.367 ( -2.467 -2.467 -0.994) 3.628 4.573 ( -0.001 -0.001 -1.780) 1.780 4.595 ( -1.797 -1.797 -0.738) 2.646 8.540 ( -0.114 -0.114 2.456) 2.462 8.546 ( -0.664 -0.664 2.362) 2.542 9.144 ( -0.201 -0.201 15.621) 15.624 9.156 ( -1.246 -1.246 17.362) 17.452 9.777 ( -1.159 -1.159 1.691) 2.355 9.836 ( -6.800 -6.800 1.540) 9.739 14.898 ( 0.776 0.776 22.717) 22.744 14.902 ( 0.358 0.358 21.911) 21.916 21.096 ( 3.963 3.963 -0.894) 5.675 21.137 ( 0.478 0.478 -1.404) 1.558 21.491 ( 3.173 3.173 -0.872) 4.571 21.555 ( -1.982 -1.982 -2.029) 3.460 21.635 ( 0.015 0.015 -1.630) 1.630 21.637 ( -0.221 -0.221 -1.744) 1.772 21.757 ( 0.782 0.782 0.176) 1.120 21.768 ( -0.204 -0.204 0.256) 0.385 21.855 ( -0.496 -0.496 -0.841) 1.095 21.891 ( -1.208 -1.208 -0.944) 1.952 21.917 ( 0.207 0.207 2.007) 2.029 21.992 ( -9.080 -9.080 0.439) 12.848 24.018 ( 6.723 6.723 -13.307) 16.355 24.048 ( 3.808 3.808 -14.126) 15.118 48.289 ( 0.372 0.372 10.000) 10.013 48.295 ( -0.266 -0.266 10.817) 10.824 48.947 ( 1.103 1.103 -11.845) 11.947 48.999 ( -3.986 -3.986 -12.115) 13.362 57.458 ( 0.080 0.080 2.154) 2.157 57.460 ( -0.123 -0.123 2.322) 2.329 57.792 ( 0.125 0.125 -0.299) 0.347 57.797 ( -0.370 -0.370 -0.469) 0.702 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 0.765 ( -0.000 -0.000 19.919) 19.919 0.765 ( -0.000 -0.000 19.919) 19.919 1.578 ( 0.000 0.000 37.338) 37.338 1.784 ( 0.000 0.000 -15.638) 15.638 1.784 ( 0.000 0.000 -15.638) 15.638 2.181 ( 0.000 0.000 3.923) 3.923 2.181 ( -0.000 -0.000 3.923) 3.923 2.209 ( -0.000 -0.000 7.959) 7.959 2.400 ( 0.000 0.000 -0.154) 0.154 2.400 ( -0.000 0.000 -0.154) 0.154 2.862 ( 0.000 0.000 -10.354) 10.354 2.862 ( 0.000 0.000 -10.354) 10.354 3.026 ( 0.000 0.000 -6.055) 6.055 3.266 ( -0.000 -0.000 -5.225) 5.225 3.360 ( 0.000 0.000 -3.142) 3.142 3.394 ( 0.000 0.000 1.719) 1.719 3.452 ( -0.000 -0.000 9.325) 9.325 3.452 ( 0.000 0.000 9.325) 9.325 3.853 ( -0.000 -0.000 7.315) 7.315 4.138 ( 0.000 0.000 -6.156) 6.156 4.138 ( -0.000 -0.000 -6.156) 6.156 4.449 ( 0.000 0.000 -9.587) 9.587 4.821 ( 0.000 0.000 4.113) 4.113 4.837 ( -0.000 -0.000 -2.635) 2.635 8.630 ( 0.000 0.000 3.802) 3.802 8.630 ( -0.000 -0.000 3.802) 3.802 9.480 ( -0.000 -0.000 3.272) 3.272 9.480 ( -0.000 0.000 3.272) 3.272 9.834 ( 0.000 0.000 -2.424) 2.424 10.125 ( -0.000 -0.000 -27.199) 27.199 15.808 ( 0.000 0.000 49.879) 49.879 17.894 ( -0.000 -0.000 16.124) 16.124 20.862 ( 0.000 0.000 4.192) 4.192 20.862 ( 0.000 0.000 4.192) 4.192 21.448 ( -0.000 -0.000 4.023) 4.023 21.448 ( 0.000 0.000 4.023) 4.023 21.634 ( 0.000 0.000 0.118) 0.118 21.693 ( -0.000 -0.000 -0.735) 0.735 21.709 ( 0.000 0.000 -1.757) 1.757 21.709 ( 0.000 0.000 -1.757) 1.757 21.784 ( 0.000 0.000 0.012) 0.012 21.856 ( -0.000 -0.000 1.942) 1.942 21.865 ( 0.000 0.000 0.152) 0.152 21.926 ( 0.000 0.000 -0.631) 0.631 23.229 ( 0.000 0.000 -0.569) 0.569 23.229 ( 0.000 0.000 -0.569) 0.569 48.370 ( -0.000 -0.000 7.604) 7.604 48.484 ( -0.000 -0.000 -11.966) 11.966 48.484 ( 0.000 0.000 -11.966) 11.966 50.081 ( -0.000 -0.000 0.074) 0.074 57.473 ( 0.000 0.000 1.367) 1.367 57.473 ( 0.000 0.000 1.367) 1.367 57.772 ( -0.000 -0.000 0.476) 0.476 57.806 ( 0.000 0.000 -0.455) 0.455 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 11.958 0.000 16.787) 20.610 0.911 ( 11.361 0.000 17.811) 21.126 1.667 ( 9.036 0.000 28.874) 30.255 1.752 ( -3.381 0.000 -13.326) 13.748 1.812 ( 2.885 0.000 -10.712) 11.093 2.133 ( -3.190 0.000 3.788) 4.952 2.178 ( -1.513 0.000 3.711) 4.007 2.249 ( 2.691 0.000 5.517) 6.138 2.397 ( 0.030 0.000 -0.818) 0.819 2.429 ( 2.303 0.000 1.039) 2.527 2.824 ( -2.978 0.000 -6.549) 7.195 2.900 ( 3.434 0.000 -9.339) 9.950 3.052 ( 2.245 0.000 -7.733) 8.052 3.249 ( -1.460 0.000 -2.523) 2.915 3.353 ( 0.533 0.000 -1.010) 1.142 3.388 ( -4.429 0.000 4.942) 6.636 3.423 ( 1.989 0.000 1.607) 2.557 3.530 ( 6.197 0.000 5.918) 8.569 3.842 ( -0.318 0.000 2.300) 2.322 4.097 ( -3.973 0.000 -5.869) 7.087 4.239 ( 7.699 0.000 -1.570) 7.857 4.382 ( -5.083 0.000 -8.651) 10.034 4.750 ( -7.625 0.000 1.090) 7.702 4.830 ( -0.253 0.000 0.001) 0.253 8.630 ( 0.015 0.000 3.742) 3.742 8.633 ( 0.284 0.000 3.721) 3.732 9.447 ( -2.816 0.000 3.747) 4.687 9.512 ( 2.352 0.000 4.285) 4.888 9.842 ( 0.807 0.000 -2.230) 2.371 10.132 ( 0.372 0.000 -23.938) 23.941 15.768 ( -3.754 0.000 48.160) 48.306 17.133 ( -55.336 0.000 46.733) 72.429 20.884 ( 2.028 0.000 3.624) 4.153 20.953 ( 3.467 0.000 1.155) 3.655 21.464 ( 1.277 0.000 4.087) 4.282 21.622 ( -0.559 0.000 -4.017) 4.056 21.629 ( 2.435 0.000 0.280) 2.451 21.634 ( 0.091 0.000 0.065) 0.112 21.743 ( 2.031 0.000 -0.749) 2.165 21.816 ( 4.738 0.000 -1.306) 4.915 21.847 ( 0.127 0.000 0.951) 0.959 21.858 ( 0.638 0.000 -0.304) 0.707 21.924 ( -0.133 0.000 -0.578) 0.593 22.049 ( 29.602 0.000 -13.484) 32.528 23.163 ( -6.599 0.000 -1.161) 6.701 23.211 ( -1.772 0.000 -2.102) 2.749 48.379 ( 0.984 0.000 6.931) 7.000 48.495 ( 0.848 0.000 -9.602) 9.639 48.525 ( 4.017 0.000 -11.278) 11.972 49.802 ( -22.982 0.000 6.132) 23.786 57.472 ( -0.068 0.000 1.304) 1.305 57.502 ( 1.871 0.000 0.559) 1.952 57.782 ( 0.882 0.000 0.663) 1.103 57.805 ( -0.038 0.000 -0.368) 0.370 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 8.648 0.000 15.133) 17.430 1.179 ( 15.511 0.000 11.682) 19.418 1.654 ( -6.102 0.000 -6.355) 8.810 1.836 ( 4.797 0.000 -9.811) 10.921 1.957 ( 11.121 0.000 17.528) 20.759 2.068 ( -3.472 0.000 0.157) 3.476 2.095 ( -4.987 0.000 8.338) 9.715 2.308 ( 3.180 0.000 3.483) 4.716 2.407 ( 0.630 0.000 -1.487) 1.615 2.461 ( 0.163 0.000 3.010) 3.015 2.784 ( -0.241 0.000 -1.735) 1.752 2.960 ( 1.165 0.000 -3.056) 3.271 3.099 ( 2.274 0.000 -8.092) 8.405 3.198 ( -3.620 0.000 3.081) 4.754 3.342 ( 1.796 0.000 -5.977) 6.241 3.387 ( 2.495 0.000 -0.555) 2.556 3.494 ( 4.909 0.000 -0.667) 4.954 3.658 ( 6.143 0.000 3.295) 6.971 3.850 ( 1.198 0.000 -3.627) 3.820 3.994 ( -5.926 0.000 -5.267) 7.929 4.216 ( -6.457 0.000 -0.773) 6.503 4.461 ( 9.514 0.000 -2.892) 9.944 4.537 ( -13.377 0.000 -0.552) 13.388 4.813 ( -1.710 0.000 0.472) 1.773 8.630 ( -0.004 0.000 3.684) 3.684 8.638 ( 0.122 0.000 3.508) 3.510 9.400 ( -1.260 0.000 6.213) 6.339 9.534 ( -0.810 0.000 8.277) 8.316 9.872 ( 2.596 0.000 -2.891) 3.886 10.119 ( -2.027 0.000 -16.904) 17.025 15.685 ( -3.844 0.000 44.628) 44.794 16.224 ( -33.737 0.000 56.112) 65.473 20.931 ( 2.412 0.000 2.393) 3.398 20.989 ( 0.792 0.000 1.407) 1.614 21.486 ( 0.849 0.000 3.059) 3.175 21.562 ( -2.810 0.000 -2.454) 3.731 21.640 ( 0.602 0.000 0.204) 0.636 21.669 ( 0.561 0.000 -0.360) 0.666 21.765 ( 0.738 0.000 0.402) 0.840 21.833 ( -1.065 0.000 1.820) 2.109 21.869 ( 0.600 0.000 -0.504) 0.784 21.908 ( -0.085 0.000 -0.869) 0.873 22.011 ( 12.802 0.000 -2.108) 12.974 22.578 ( 20.076 0.000 -21.092) 29.119 22.976 ( -11.866 0.000 -3.216) 12.294 23.159 ( -3.596 0.000 -6.242) 7.204 48.408 ( 1.935 0.000 6.302) 6.592 48.505 ( -0.023 0.000 -3.912) 3.912 48.636 ( 7.090 0.000 -10.458) 12.635 49.357 ( -20.017 0.000 4.530) 20.523 57.473 ( 0.270 0.000 1.236) 1.265 57.520 ( -0.089 0.000 0.773) 0.778 57.797 ( 0.514 0.000 0.856) 0.999 57.805 ( -0.046 0.000 -0.144) 0.151 ======================= Grid point 101 (24/50) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 7.834 0.000 8.916) 11.869 1.391 ( -0.347 0.000 3.422) 3.440 1.610 ( 7.878 0.000 6.952) 10.507 1.854 ( -12.547 0.000 7.216) 14.474 1.917 ( 3.916 0.000 -8.517) 9.374 1.995 ( -3.908 0.000 -4.086) 5.654 2.255 ( 11.069 0.000 13.231) 17.251 2.367 ( 2.483 0.000 0.710) 2.583 2.406 ( -0.949 0.000 -0.055) 0.951 2.415 ( -4.856 0.000 7.090) 8.593 2.823 ( 3.825 0.000 1.951) 4.294 2.915 ( -4.743 0.000 3.592) 5.950 3.136 ( 1.340 0.000 -6.598) 6.733 3.155 ( -0.897 0.000 -3.587) 3.698 3.413 ( 3.220 0.000 -3.348) 4.645 3.430 ( 1.254 0.000 -0.759) 1.466 3.620 ( 7.540 0.000 -1.897) 7.775 3.729 ( -1.053 0.000 0.409) 1.130 3.888 ( 1.985 0.000 -7.881) 8.127 3.901 ( -1.754 0.000 -5.118) 5.410 4.126 ( -0.643 0.000 1.071) 1.249 4.262 ( -12.891 0.000 -1.591) 12.988 4.634 ( 7.620 0.000 -0.535) 7.639 4.754 ( -4.483 0.000 0.313) 4.494 8.632 ( 0.190 0.000 3.552) 3.557 8.636 ( -0.229 0.000 3.408) 3.415 9.412 ( 2.451 0.000 9.670) 9.976 9.481 ( -3.894 0.000 11.056) 11.722 9.949 ( 5.003 0.000 -5.251) 7.253 10.051 ( -4.734 0.000 -9.897) 10.971 15.651 ( 1.358 0.000 43.398) 43.419 15.780 ( -12.974 0.000 48.184) 49.900 20.971 ( 1.618 0.000 1.457) 2.177 20.992 ( -0.445 0.000 1.273) 1.349 21.499 ( 0.591 0.000 0.720) 0.932 21.518 ( -1.544 0.000 -1.443) 2.113 21.656 ( 0.832 0.000 0.399) 0.923 21.669 ( -0.434 0.000 0.146) 0.457 21.782 ( 1.138 0.000 0.961) 1.490 21.808 ( -1.373 0.000 1.536) 2.060 21.882 ( 0.741 0.000 -0.516) 0.903 21.897 ( -0.722 0.000 -0.598) 0.937 22.316 ( 17.074 0.000 -2.141) 17.207 22.647 ( -14.954 0.000 -1.832) 15.066 22.914 ( 9.126 0.000 -18.357) 20.500 23.066 ( -6.009 0.000 -12.041) 13.457 48.451 ( 2.227 0.000 5.202) 5.659 48.490 ( -1.510 0.000 1.870) 2.404 48.802 ( 9.784 0.000 -8.548) 12.992 49.029 ( -13.631 0.000 -3.292) 14.023 57.485 ( 0.894 0.000 1.296) 1.574 57.506 ( -1.103 0.000 1.259) 1.674 57.803 ( 0.107 0.000 0.583) 0.593 57.804 ( -0.030 0.000 0.176) 0.179 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.14 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 8.210 8.210 16.462) 20.145 1.047 ( 8.949 8.949 16.403) 20.718 1.737 ( 5.363 5.363 9.071) 11.824 1.748 ( -1.436 -1.436 -12.547) 12.710 1.841 ( 5.340 5.340 6.789) 10.155 2.136 ( -1.076 -1.076 3.397) 3.722 2.176 ( -0.409 -0.409 4.237) 4.276 2.239 ( 0.107 0.107 3.975) 3.978 2.373 ( -1.390 -1.390 0.537) 2.038 2.468 ( 2.680 2.680 -0.299) 3.801 2.792 ( -2.888 -2.888 -3.691) 5.506 2.903 ( 0.697 0.697 -6.824) 6.895 3.078 ( 2.219 2.219 -9.052) 9.581 3.205 ( -3.189 -3.189 0.419) 4.529 3.355 ( 1.769 1.769 -4.659) 5.288 3.431 ( 1.369 1.369 1.409) 2.394 3.467 ( 0.865 0.865 4.964) 5.113 3.532 ( 4.243 4.243 2.637) 6.555 3.851 ( 1.003 1.003 -0.201) 1.433 4.054 ( -4.119 -4.119 -5.584) 8.069 4.274 ( -0.096 -0.096 0.572) 0.588 4.355 ( 0.822 0.822 -7.656) 7.744 4.749 ( -3.276 -3.276 3.178) 5.618 4.771 ( -2.946 -2.946 -2.566) 4.893 8.623 ( -0.287 -0.287 3.737) 3.759 8.639 ( 0.228 0.228 3.629) 3.643 9.429 ( -1.912 -1.912 4.453) 5.209 9.525 ( 1.380 1.380 5.890) 6.205 9.845 ( 0.351 0.351 -1.826) 1.892 10.138 ( 0.117 0.117 -20.706) 20.707 15.728 ( -3.718 -3.718 46.373) 46.670 16.694 ( -35.228 -35.228 54.820) 74.076 20.891 ( 1.402 1.402 3.597) 4.107 20.995 ( 2.433 2.433 0.065) 3.442 21.439 ( -0.413 -0.413 3.931) 3.974 21.620 ( -0.132 -0.132 -1.252) 1.266 21.629 ( -0.897 -0.897 -2.233) 2.569 21.670 ( 1.840 1.840 -0.377) 2.630 21.677 ( -1.317 -1.317 -1.475) 2.375 21.792 ( 0.389 0.389 -0.284) 0.619 21.847 ( -0.158 -0.158 1.812) 1.826 21.891 ( 0.983 0.983 0.805) 1.606 21.922 ( -0.148 -0.148 -0.472) 0.517 22.409 ( 25.977 25.977 -21.394) 42.512 22.996 ( -11.111 -11.111 -1.807) 15.817 23.308 ( 3.952 3.952 -3.660) 6.680 48.390 ( 1.051 1.051 6.932) 7.089 48.525 ( 1.873 1.873 -12.932) 13.201 48.528 ( 1.417 1.417 -5.625) 5.971 49.608 ( -16.748 -16.748 7.198) 24.754 57.477 ( 0.184 0.184 1.418) 1.442 57.513 ( 0.832 0.832 0.381) 1.237 57.788 ( 0.467 0.467 0.759) 1.006 57.805 ( -0.029 -0.029 -0.467) 0.468 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.29 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 9.604 5.235 13.925) 17.708 1.238 ( 11.766 4.589 13.161) 18.240 1.672 ( -5.427 1.982 -5.990) 8.322 1.828 ( 4.145 -1.130 -9.300) 10.244 2.011 ( 2.614 3.053 8.912) 9.776 2.101 ( -1.729 3.783 4.179) 5.896 2.125 ( 1.292 4.022 12.359) 13.062 2.281 ( 3.321 -2.597 2.167) 4.740 2.359 ( -0.077 -3.788 0.909) 3.897 2.505 ( 0.489 2.984 -0.014) 3.023 2.749 ( -0.728 -3.168 0.617) 3.309 2.901 ( -1.746 -4.854 0.916) 5.239 3.132 ( 3.027 2.412 -9.695) 10.439 3.164 ( -0.552 -0.776 -2.843) 2.998 3.380 ( 0.439 3.670 -5.012) 6.228 3.459 ( 1.660 3.719 0.885) 4.168 3.497 ( 4.180 0.164 -0.984) 4.298 3.667 ( 7.289 2.518 1.974) 7.960 3.880 ( 1.593 2.364 -4.158) 5.041 3.953 ( -5.185 -4.092 -5.069) 8.326 4.189 ( -5.617 -2.599 -0.121) 6.190 4.435 ( 1.407 -0.557 -2.080) 2.573 4.592 ( -6.622 3.314 -0.382) 7.415 4.762 ( -0.786 -4.939 0.035) 5.002 8.621 ( 0.009 -0.629 3.652) 3.706 8.640 ( -0.199 -0.076 3.470) 3.477 9.395 ( -0.769 -0.436 7.289) 7.342 9.538 ( -0.843 0.672 10.242) 10.299 9.864 ( 2.016 -0.869 -1.731) 2.796 10.118 ( -2.434 -0.515 -13.693) 13.918 15.645 ( -3.900 -3.699 42.629) 42.966 16.058 ( -25.713 -14.599 53.932) 61.506 20.933 ( 2.483 0.771 2.583) 3.665 21.022 ( 0.306 2.642 0.005) 2.660 21.458 ( 1.690 -2.244 2.953) 4.076 21.577 ( -2.979 1.341 -2.072) 3.868 21.624 ( 0.495 -1.225 -0.617) 1.458 21.666 ( -0.134 -0.996 -0.489) 1.118 21.737 ( 2.640 -2.630 -0.822) 3.816 21.812 ( 0.608 -2.228 0.044) 2.310 21.851 ( 1.300 -0.097 -0.144) 1.311 21.908 ( -0.135 -0.092 -0.421) 0.451 21.948 ( 5.214 -2.119 0.556) 5.656 22.738 ( -12.542 -11.486 -3.553) 17.374 22.870 ( 16.959 17.320 -21.660) 32.507 23.344 ( -0.371 10.980 -7.583) 13.349 48.419 ( 1.806 0.979 6.636) 6.947 48.521 ( -0.735 1.636 -3.083) 3.567 48.620 ( 6.231 -1.414 -9.783) 11.685 49.262 ( -16.576 -8.766 3.074) 19.002 57.480 ( 0.234 0.480 1.410) 1.508 57.520 ( -0.234 -0.043 0.920) 0.951 57.796 ( 0.259 -0.143 0.780) 0.835 57.804 ( -0.091 -0.078 -0.450) 0.465 ======================= Grid point 108 (27/50) ======================= q-point: ( 0.43 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 7.640 4.519 8.767) 12.476 1.429 ( 0.215 3.704 4.292) 5.673 1.623 ( 6.865 1.505 6.996) 9.916 1.857 ( -12.159 0.278 7.064) 14.065 1.915 ( 4.573 -0.253 -6.319) 7.804 2.009 ( -4.817 1.155 -2.907) 5.743 2.300 ( 6.076 1.296 6.339) 8.876 2.348 ( 0.680 -3.001 -0.121) 3.080 2.367 ( 4.318 0.645 7.212) 8.431 2.474 ( -3.769 4.109 3.539) 6.604 2.770 ( 2.627 -4.325 3.628) 6.226 2.838 ( -3.891 -6.098 5.093) 8.847 3.172 ( 0.910 2.310 -7.003) 7.430 3.176 ( 0.852 3.348 -8.215) 8.912 3.414 ( 2.996 1.206 -3.754) 4.952 3.464 ( -1.339 1.657 -1.324) 2.508 3.618 ( 7.129 -0.858 -1.320) 7.301 3.740 ( -3.269 0.333 0.308) 3.300 3.884 ( 3.353 0.247 -3.786) 5.064 3.939 ( 0.671 3.336 -6.057) 6.947 4.114 ( 0.404 -1.068 1.008) 1.523 4.265 ( -12.236 0.756 -2.585) 12.529 4.635 ( 5.364 -0.274 -0.103) 5.372 4.723 ( -3.302 -3.030 0.259) 4.489 8.624 ( 0.327 -0.658 3.515) 3.592 8.632 ( -0.468 -0.451 3.395) 3.457 9.414 ( 2.674 0.418 11.067) 11.393 9.486 ( -3.919 0.766 12.794) 13.403 9.935 ( 5.000 -1.631 -3.046) 6.077 10.041 ( -5.119 -1.278 -6.942) 8.719 15.606 ( 0.737 -4.183 41.025) 41.244 15.708 ( -10.501 -6.599 45.329) 46.995 20.980 ( 2.101 1.056 1.391) 2.732 21.013 ( -1.159 1.919 0.535) 2.305 21.490 ( 1.582 -0.734 0.678) 1.871 21.526 ( -2.161 0.649 -1.031) 2.480 21.640 ( 0.982 -1.494 -0.069) 1.789 21.657 ( -0.719 -1.287 -0.069) 1.475 21.772 ( 1.407 -0.900 0.403) 1.718 21.799 ( -1.271 -0.918 1.049) 1.887 21.879 ( 1.100 -0.261 -0.850) 1.414 21.897 ( -0.736 -0.058 -0.597) 0.949 22.149 ( 13.827 -10.908 -2.348) 17.767 22.447 ( -15.539 -14.506 -3.323) 21.515 23.144 ( 10.357 17.975 -17.718) 27.282 23.292 ( -4.941 15.718 -12.467) 20.662 48.458 ( 2.092 0.721 5.476) 5.907 48.497 ( -1.707 0.755 2.367) 3.015 48.770 ( 8.968 -2.984 -8.415) 12.655 48.978 ( -12.265 -4.881 -3.969) 13.784 57.489 ( 0.734 0.352 1.450) 1.663 57.507 ( -0.945 0.050 1.403) 1.692 57.799 ( 0.122 -0.332 0.381) 0.520 57.802 ( -0.141 -0.246 -0.072) 0.293 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.29 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 9.528 9.528 11.929) 17.996 1.341 ( 6.977 6.977 12.381) 15.831 1.715 ( 0.242 0.242 -4.874) 4.886 1.799 ( 0.273 0.273 -3.896) 3.915 2.013 ( -2.799 -2.799 4.088) 5.690 2.133 ( -1.995 -1.995 4.994) 5.736 2.218 ( -1.920 -1.920 -1.853) 3.287 2.268 ( -4.370 -4.370 2.773) 6.773 2.306 ( 10.541 10.541 14.094) 20.514 2.554 ( 1.633 1.633 -2.010) 3.062 2.699 ( -1.038 -1.038 3.376) 3.681 2.804 ( -4.382 -4.382 4.297) 7.541 3.186 ( 3.262 3.262 -10.539) 11.505 3.193 ( 3.033 3.033 -7.633) 8.755 3.470 ( 2.727 2.727 -4.953) 6.277 3.470 ( 0.937 0.937 -1.204) 1.790 3.504 ( 0.349 0.349 -1.073) 1.181 3.778 ( 7.074 7.074 4.297) 10.888 3.837 ( -6.348 -6.348 -4.434) 10.013 3.943 ( 3.716 3.716 -7.001) 8.754 4.125 ( -3.545 -3.545 1.853) 5.344 4.437 ( -1.179 -1.179 -1.734) 2.406 4.610 ( -3.089 -3.089 0.539) 4.401 4.667 ( -1.553 -1.553 -0.982) 2.406 8.611 ( -0.313 -0.313 3.630) 3.657 8.633 ( -0.580 -0.580 3.364) 3.463 9.394 ( 0.808 0.808 10.558) 10.619 9.554 ( 0.247 0.247 14.989) 14.993 9.844 ( -0.459 -0.459 0.149) 0.666 10.082 ( -3.378 -3.378 -6.700) 8.229 15.562 ( -4.030 -4.030 38.261) 38.683 15.758 ( -13.576 -13.576 46.530) 50.335 20.966 ( 2.336 2.336 1.785) 3.755 21.067 ( 1.315 1.315 -1.542) 2.415 21.432 ( 0.349 0.349 2.385) 2.435 21.603 ( -0.460 -0.460 -2.995) 3.065 21.605 ( -0.468 -0.468 -1.807) 1.925 21.614 ( -2.019 -2.019 -0.670) 2.933 21.718 ( 0.988 0.988 -0.363) 1.444 21.788 ( -0.441 -0.441 0.106) 0.632 21.853 ( 0.097 0.097 0.239) 0.276 21.903 ( -0.376 -0.376 -0.525) 0.748 21.938 ( 0.834 0.834 1.824) 2.172 22.452 ( -14.733 -14.733 -3.721) 21.165 23.237 ( 16.093 16.093 -21.158) 31.075 23.517 ( 6.012 6.012 -11.732) 14.489 48.445 ( 1.594 1.594 6.884) 7.244 48.554 ( -0.019 -0.019 5.854) 5.854 48.605 ( 1.847 1.847 -15.039) 15.264 49.058 ( -10.855 -10.855 -1.194) 15.398 57.488 ( 0.364 0.364 1.636) 1.715 57.517 ( -0.341 -0.341 1.371) 1.454 57.793 ( -0.144 -0.144 0.451) 0.495 57.801 ( -0.277 -0.277 -0.664) 0.771 ======================= Grid point 115 (29/50) ======================= q-point: ( 0.43 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 6.454 8.979 8.105) 13.710 1.529 ( 4.047 6.083 6.304) 9.650 1.677 ( 2.656 4.181 5.329) 7.276 1.850 ( -4.566 -1.648 3.225) 5.828 1.910 ( 0.272 0.125 1.847) 1.871 2.025 ( -6.767 0.167 0.472) 6.785 2.210 ( 0.199 -8.192 1.401) 8.314 2.219 ( -0.910 -9.312 2.696) 9.737 2.485 ( 6.565 7.193 6.490) 11.703 2.559 ( -1.376 3.857 -0.206) 4.100 2.706 ( 1.229 -1.329 4.213) 4.586 2.739 ( -2.285 -3.095 4.339) 5.799 3.244 ( 2.370 4.576 -9.750) 11.028 3.255 ( 1.840 4.518 -9.569) 10.741 3.455 ( 0.496 2.430 -3.590) 4.363 3.486 ( -1.750 0.633 -2.536) 3.146 3.579 ( 5.614 -2.566 -2.814) 6.784 3.700 ( -6.637 -4.115 -2.914) 8.335 3.912 ( 5.502 1.432 4.870) 7.486 3.996 ( -2.002 1.011 -0.709) 2.353 4.116 ( 6.523 3.039 -2.673) 7.676 4.307 ( -10.394 3.289 -3.070) 11.326 4.603 ( 2.320 -3.553 -0.224) 4.249 4.648 ( -1.692 -3.775 -0.130) 4.139 8.610 ( 0.252 -0.659 3.541) 3.611 8.620 ( -0.665 -0.774 3.396) 3.546 9.439 ( 3.646 2.336 14.745) 15.368 9.520 ( -3.717 2.580 17.242) 17.825 9.880 ( 4.255 -3.826 1.202) 5.847 9.987 ( -5.819 -4.261 -0.611) 7.238 15.512 ( -0.451 -4.595 35.631) 35.929 15.563 ( -6.034 -6.958 38.498) 39.585 21.017 ( 2.665 2.626 0.334) 3.757 21.062 ( -1.631 2.820 -1.083) 3.433 21.472 ( 3.113 -0.984 0.499) 3.303 21.538 ( -3.449 0.248 -0.869) 3.566 21.607 ( 0.520 -1.466 -1.832) 2.403 21.617 ( -0.258 -2.448 -1.751) 3.021 21.755 ( 1.968 -0.539 -0.279) 2.059 21.781 ( -0.669 -0.669 0.320) 0.999 21.866 ( 1.347 -1.384 -1.320) 2.339 21.891 ( -0.947 -0.739 -1.082) 1.617 21.995 ( 5.762 -4.279 1.035) 7.251 22.180 ( -12.353 -11.745 -2.516) 17.230 23.478 ( 8.383 14.381 -18.812) 25.119 23.569 ( -0.900 11.267 -15.760) 19.394 48.480 ( 1.972 1.512 6.313) 6.785 48.521 ( -2.179 1.748 5.394) 6.074 48.699 ( 6.660 -3.715 -10.085) 12.644 48.857 ( -9.258 -6.789 -6.055) 12.980 57.496 ( 0.482 0.306 1.737) 1.829 57.507 ( -0.590 -0.046 1.706) 1.806 57.791 ( 0.040 -0.398 0.005) 0.400 57.795 ( -0.273 -0.428 -0.420) 0.659 ======================= Grid point 122 (30/50) ======================= q-point: ( 0.43 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 7.716 7.716 5.561) 12.247 1.655 ( 6.853 6.853 7.696) 12.375 1.784 ( 2.884 2.884 1.920) 4.507 1.797 ( 0.021 0.021 4.891) 4.891 1.905 ( -1.652 -1.652 4.548) 5.113 2.012 ( -7.565 -7.565 -0.314) 10.704 2.016 ( -3.445 -3.445 6.890) 8.438 2.045 ( -5.834 -5.834 6.865) 10.733 2.589 ( 2.861 2.861 -0.914) 4.148 2.606 ( 0.807 0.807 -3.517) 3.698 2.711 ( 0.827 0.827 4.372) 4.526 2.715 ( 0.060 0.060 3.996) 3.997 3.330 ( 3.701 3.701 -10.068) 11.348 3.344 ( 3.260 3.260 -10.189) 11.184 3.475 ( -0.769 -0.769 -3.210) 3.389 3.484 ( -0.913 -0.913 -3.426) 3.661 3.558 ( 1.286 1.286 -4.203) 4.580 3.612 ( -4.011 -4.011 -4.144) 7.025 3.932 ( 1.240 1.240 6.696) 6.922 3.970 ( -2.387 -2.387 5.346) 6.323 4.235 ( 7.297 7.297 -3.174) 10.797 4.344 ( -1.795 -1.795 -1.309) 2.857 4.534 ( -0.813 -0.813 -2.159) 2.446 4.579 ( -3.584 -3.584 -1.050) 5.176 8.602 ( -0.124 -0.124 3.581) 3.586 8.606 ( -0.523 -0.523 3.506) 3.583 9.507 ( 4.177 4.177 19.379) 20.259 9.560 ( 0.109 0.109 22.041) 22.042 9.820 ( -0.501 -0.501 2.562) 2.658 9.883 ( -5.554 -5.554 3.565) 8.626 15.448 ( -1.518 -1.518 31.532) 31.605 15.462 ( -3.007 -3.007 32.499) 32.776 21.073 ( 2.685 2.685 -1.350) 4.030 21.101 ( 0.406 0.406 -2.179) 2.253 21.467 ( 1.019 1.019 -1.615) 2.165 21.512 ( -2.775 -2.775 -1.999) 4.405 21.591 ( -0.163 -0.163 -2.915) 2.924 21.591 ( -0.201 -0.201 -2.755) 2.769 21.760 ( 0.994 0.994 0.055) 1.407 21.774 ( -0.213 -0.213 0.335) 0.451 21.836 ( -0.762 -0.762 -0.944) 1.433 21.860 ( -2.404 -2.404 -2.150) 4.023 21.963 ( 0.349 0.349 2.448) 2.497 22.009 ( -5.083 -5.083 1.228) 7.293 23.683 ( 6.072 6.072 -19.506) 21.312 23.713 ( 3.015 3.015 -18.575) 19.058 48.517 ( 2.165 2.165 8.649) 9.175 48.549 ( -0.077 -0.077 13.522) 13.522 48.656 ( 0.650 0.650 -16.675) 16.700 48.729 ( -5.743 -5.743 -10.164) 13.011 57.501 ( 0.215 0.215 1.913) 1.937 57.505 ( -0.166 -0.166 1.912) 1.926 57.786 ( -0.133 -0.133 -0.285) 0.342 57.787 ( -0.271 -0.271 -0.451) 0.592 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 1.157 ( 0.000 0.000 20.240) 20.240 1.157 ( 0.000 0.000 20.240) 20.240 1.526 ( -0.000 0.000 -10.243) 10.243 1.526 ( 0.000 0.000 -10.243) 10.243 2.239 ( 0.000 0.000 0.274) 0.274 2.239 ( 0.000 0.000 0.274) 0.274 2.243 ( 0.000 0.000 30.202) 30.202 2.364 ( -0.000 -0.000 7.417) 7.417 2.398 ( 0.000 0.000 -0.042) 0.042 2.398 ( 0.000 0.000 -0.042) 0.042 2.587 ( -0.000 0.000 -14.939) 14.939 2.587 ( 0.000 0.000 -14.939) 14.939 2.912 ( 0.000 0.000 -5.206) 5.206 3.182 ( -0.000 -0.000 -3.220) 3.220 3.288 ( 0.000 0.000 -4.013) 4.013 3.427 ( -0.000 -0.000 1.530) 1.530 3.643 ( 0.000 0.000 9.038) 9.038 3.643 ( 0.000 -0.000 9.038) 9.038 3.961 ( 0.000 0.000 2.812) 2.812 4.014 ( 0.000 -0.000 -6.258) 6.258 4.014 ( 0.000 0.000 -6.258) 6.258 4.238 ( 0.000 0.000 -10.855) 10.855 4.791 ( 0.000 0.000 -1.964) 1.964 4.897 ( 0.000 0.000 3.410) 3.410 8.700 ( 0.000 0.000 3.158) 3.158 8.700 ( 0.000 0.000 3.158) 3.158 9.543 ( 0.000 0.000 2.947) 2.947 9.543 ( -0.000 0.000 2.947) 2.947 9.671 ( 0.000 0.000 -18.526) 18.526 9.787 ( 0.000 0.000 -2.151) 2.151 16.684 ( 0.000 0.000 37.548) 37.548 18.198 ( 0.000 0.000 13.849) 13.849 20.943 ( -0.000 -0.000 3.755) 3.755 20.943 ( 0.000 0.000 3.755) 3.755 21.520 ( 0.000 0.000 2.895) 2.895 21.520 ( 0.000 0.000 2.895) 2.895 21.636 ( 0.000 0.000 0.090) 0.090 21.678 ( 0.000 0.000 -1.219) 1.219 21.678 ( 0.000 0.000 -1.219) 1.219 21.681 ( 0.000 0.000 -0.497) 0.497 21.784 ( -0.000 -0.000 0.016) 0.016 21.868 ( 0.000 0.000 0.133) 0.133 21.892 ( 0.000 0.000 1.697) 1.697 21.914 ( 0.000 0.000 -0.603) 0.603 23.220 ( 0.000 0.000 -0.315) 0.315 23.220 ( 0.000 0.000 -0.315) 0.315 48.260 ( 0.000 0.000 -10.128) 10.128 48.260 ( 0.000 0.000 -10.128) 10.128 48.514 ( 0.000 0.000 6.609) 6.609 50.082 ( 0.000 0.000 0.063) 0.063 57.495 ( 0.000 0.000 0.844) 0.844 57.495 ( -0.000 -0.000 0.844) 0.844 57.781 ( 0.000 0.000 0.418) 0.418 57.797 ( 0.000 0.000 -0.405) 0.405 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 7.958 0.000 18.238) 19.898 1.278 ( 9.687 0.000 19.690) 21.944 1.536 ( 1.056 0.000 -7.879) 7.950 1.548 ( 2.440 0.000 -9.958) 10.253 2.206 ( -0.571 0.000 8.596) 8.615 2.211 ( -3.533 0.000 2.969) 4.615 2.307 ( 2.658 0.000 16.667) 16.877 2.338 ( -0.027 0.000 2.762) 2.762 2.406 ( 1.277 0.000 3.150) 3.399 2.457 ( 3.667 0.000 1.725) 4.052 2.583 ( -0.105 0.000 -14.889) 14.890 2.629 ( 4.658 0.000 -15.119) 15.820 2.926 ( 1.484 0.000 -5.340) 5.543 3.183 ( 0.442 0.000 -2.713) 2.749 3.321 ( 3.135 0.000 -2.119) 3.784 3.437 ( 0.671 0.000 0.985) 1.192 3.549 ( -8.616 0.000 7.506) 11.427 3.674 ( 2.939 0.000 7.492) 8.048 3.843 ( -4.346 0.000 -1.624) 4.639 3.978 ( -3.491 0.000 -5.938) 6.888 4.165 ( 2.404 0.000 -10.880) 11.142 4.253 ( 6.678 0.000 0.223) 6.682 4.739 ( -6.573 0.000 -1.328) 6.706 4.865 ( -1.966 0.000 2.505) 3.184 8.699 ( -0.061 0.000 3.118) 3.119 8.702 ( 0.144 0.000 3.100) 3.103 9.506 ( -1.775 0.000 1.222) 2.155 9.591 ( 4.256 0.000 3.604) 5.577 9.747 ( 5.569 0.000 -14.111) 15.170 9.800 ( 1.092 0.000 -1.944) 2.230 16.616 ( -6.301 0.000 36.461) 37.002 17.813 ( -33.339 0.000 25.171) 41.774 20.954 ( 1.070 0.000 3.311) 3.480 20.979 ( 2.272 0.000 1.465) 2.704 21.537 ( -1.311 0.000 -4.072) 4.278 21.543 ( 1.314 0.000 3.667) 3.895 21.637 ( 0.371 0.000 0.331) 0.497 21.649 ( 1.265 0.000 1.356) 1.854 21.720 ( 4.172 0.000 -1.559) 4.454 21.796 ( 1.926 0.000 -0.666) 2.038 21.817 ( 5.035 0.000 -1.842) 5.361 21.887 ( -0.442 0.000 1.747) 1.802 21.912 ( -0.109 0.000 -0.624) 0.633 21.936 ( 11.739 0.000 -1.553) 11.841 23.147 ( -7.343 0.000 -0.599) 7.367 23.172 ( -4.716 0.000 -1.755) 5.032 48.275 ( 1.443 0.000 -10.302) 10.402 48.281 ( 1.929 0.000 -10.404) 10.581 48.550 ( 3.673 0.000 6.854) 7.777 49.900 ( -16.726 0.000 3.706) 17.132 57.493 ( -0.180 0.000 0.787) 0.807 57.511 ( 1.224 0.000 0.475) 1.313 57.788 ( 0.647 0.000 -0.023) 0.647 57.797 ( 0.024 0.000 -0.424) 0.425 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 7.005 0.000 9.055) 11.448 1.426 ( 4.088 0.000 16.432) 16.933 1.590 ( 6.117 0.000 3.390) 6.993 1.639 ( 6.852 0.000 -7.720) 10.322 2.104 ( -6.846 0.000 2.851) 7.416 2.172 ( -4.425 0.000 6.794) 8.108 2.345 ( 2.189 0.000 7.285) 7.607 2.363 ( 1.845 0.000 1.763) 2.551 2.450 ( 2.314 0.000 6.959) 7.334 2.506 ( 0.737 0.000 0.376) 0.827 2.614 ( 3.939 0.000 -12.768) 13.361 2.769 ( 7.743 0.000 -11.487) 13.853 2.970 ( 2.894 0.000 -5.181) 5.935 3.228 ( 5.320 0.000 -0.843) 5.386 3.315 ( -11.083 0.000 2.330) 11.325 3.396 ( 4.044 0.000 1.094) 4.189 3.500 ( 3.552 0.000 1.365) 3.805 3.743 ( 3.524 0.000 3.992) 5.325 3.783 ( -2.341 0.000 -2.604) 3.502 3.887 ( -5.279 0.000 -4.505) 6.940 4.133 ( -2.430 0.000 -7.262) 7.658 4.456 ( 10.630 0.000 1.423) 10.725 4.523 ( -14.448 0.000 -0.863) 14.474 4.831 ( -2.043 0.000 1.106) 2.323 8.698 ( -0.068 0.000 3.064) 3.065 8.703 ( -0.028 0.000 2.985) 2.985 9.508 ( 2.187 0.000 4.179) 4.716 9.675 ( 3.027 0.000 5.949) 6.675 9.824 ( 1.449 0.000 -1.991) 2.462 9.847 ( 4.013 0.000 -10.263) 11.019 16.477 ( -6.454 0.000 34.191) 34.794 17.119 ( -32.835 0.000 35.168) 48.114 20.978 ( 1.192 0.000 2.293) 2.584 21.008 ( 0.662 0.000 0.520) 0.842 21.496 ( -1.716 0.000 -3.919) 4.278 21.541 ( -1.321 0.000 2.092) 2.474 21.654 ( 1.095 0.000 1.360) 1.745 21.672 ( 0.667 0.000 0.559) 0.870 21.776 ( 1.498 0.000 0.857) 1.726 21.853 ( 0.840 0.000 -0.814) 1.169 21.872 ( -1.099 0.000 1.825) 2.130 21.887 ( 1.286 0.000 -1.178) 1.744 21.966 ( 11.378 0.000 -2.396) 11.627 22.275 ( 18.170 0.000 -9.846) 20.666 22.938 ( -13.563 0.000 -1.284) 13.624 23.042 ( -8.328 0.000 -5.343) 9.894 48.311 ( 1.935 0.000 -10.624) 10.799 48.323 ( 1.996 0.000 -10.837) 11.019 48.660 ( 7.538 0.000 7.465) 10.609 49.512 ( -20.637 0.000 8.239) 22.221 57.492 ( 0.198 0.000 0.687) 0.715 57.528 ( 0.248 0.000 0.346) 0.425 57.798 ( 0.038 0.000 -0.498) 0.499 57.799 ( 0.329 0.000 -0.630) 0.711 ======================= Grid point 150 (34/50) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.894 0.000 9.804) 9.844 1.473 ( 0.415 0.000 4.235) 4.255 1.790 ( 7.868 0.000 -3.704) 8.696 1.791 ( 11.828 0.000 11.433) 16.451 1.957 ( -7.496 0.000 0.367) 7.505 2.026 ( -9.817 0.000 10.163) 14.130 2.386 ( 1.391 0.000 2.524) 2.882 2.392 ( 0.785 0.000 2.008) 2.156 2.484 ( 1.233 0.000 3.606) 3.811 2.503 ( -0.690 0.000 0.508) 0.857 2.722 ( 6.382 0.000 -10.457) 12.251 2.828 ( -2.586 0.000 -9.798) 10.134 3.035 ( 3.695 0.000 -3.760) 5.272 3.130 ( -6.731 0.000 -0.730) 6.770 3.393 ( 7.962 0.000 1.799) 8.162 3.455 ( 1.038 0.000 3.016) 3.190 3.628 ( 9.893 0.000 2.948) 10.323 3.749 ( -0.668 0.000 -5.616) 5.655 3.769 ( -2.097 0.000 -7.138) 7.439 3.794 ( -4.086 0.000 5.501) 6.852 4.104 ( 0.382 0.000 -3.553) 3.573 4.226 ( -13.056 0.000 -2.508) 13.295 4.642 ( 8.012 0.000 0.954) 8.069 4.767 ( -4.681 0.000 0.838) 4.755 8.698 ( 0.081 0.000 3.015) 3.016 8.701 ( -0.188 0.000 2.961) 2.967 9.584 ( 4.945 0.000 7.244) 8.771 9.673 ( -3.132 0.000 7.998) 8.590 9.866 ( 2.429 0.000 -3.115) 3.950 9.891 ( 0.332 0.000 -6.027) 6.036 16.421 ( 2.253 0.000 33.184) 33.261 16.611 ( -17.711 0.000 34.912) 39.147 20.998 ( 0.837 0.000 1.242) 1.498 21.010 ( -0.312 0.000 0.575) 0.654 21.483 ( 0.402 0.000 -2.068) 2.106 21.507 ( -1.762 0.000 0.009) 1.762 21.671 ( 0.557 0.000 1.112) 1.243 21.677 ( -0.057 0.000 0.643) 0.646 21.808 ( 1.782 0.000 1.577) 2.379 21.843 ( -1.693 0.000 1.921) 2.561 21.869 ( 0.744 0.000 -0.780) 1.078 21.883 ( -0.647 0.000 -0.762) 0.999 22.271 ( 17.549 0.000 -2.318) 17.702 22.583 ( 5.395 0.000 -7.785) 9.472 22.642 ( -8.476 0.000 -5.779) 10.259 22.850 ( -11.046 0.000 -9.387) 14.496 48.343 ( 1.137 0.000 -10.867) 10.926 48.350 ( 0.526 0.000 -10.981) 10.994 48.851 ( 11.945 0.000 8.340) 14.568 49.135 ( -16.943 0.000 9.153) 19.257 57.503 ( 0.846 0.000 0.629) 1.054 57.521 ( -0.820 0.000 0.530) 0.977 57.799 ( 0.085 0.000 -0.638) 0.644 57.801 ( -0.075 0.000 -0.762) 0.765 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 6.168 6.168 18.038) 20.037 1.386 ( 7.711 7.711 18.408) 21.395 1.554 ( 1.616 1.616 -6.650) 7.032 1.566 ( 2.198 2.198 -9.241) 9.750 2.166 ( -1.825 -1.825 5.947) 6.483 2.251 ( 0.322 0.322 2.225) 2.271 2.317 ( -0.974 -0.974 3.503) 3.764 2.361 ( 4.323 4.323 20.586) 21.474 2.386 ( -0.718 -0.718 0.633) 1.196 2.491 ( 2.365 2.365 1.349) 3.606 2.583 ( 0.022 0.022 -14.795) 14.795 2.653 ( 3.147 3.147 -15.178) 15.817 2.937 ( 1.213 1.213 -5.593) 5.850 3.189 ( 0.467 0.467 -1.480) 1.621 3.327 ( 0.451 0.451 0.774) 1.003 3.445 ( 0.671 0.671 0.456) 1.053 3.571 ( -1.366 -1.366 0.189) 1.941 3.609 ( -1.528 -1.528 7.904) 8.194 3.842 ( 0.244 0.244 0.230) 0.415 3.942 ( -3.534 -3.534 -5.624) 7.524 4.164 ( -1.102 -1.102 -10.324) 10.441 4.314 ( 6.103 6.103 1.648) 8.787 4.727 ( -2.787 -2.787 -1.760) 4.317 4.808 ( -4.166 -4.166 2.622) 6.448 8.693 ( -0.328 -0.328 3.133) 3.167 8.706 ( 0.099 0.099 3.009) 3.012 9.500 ( -0.187 -0.187 1.916) 1.934 9.629 ( 3.901 3.901 4.519) 7.132 9.793 ( 2.688 2.688 -7.545) 8.448 9.825 ( 3.173 3.173 -6.063) 7.542 16.548 ( -6.360 -6.360 35.354) 36.481 17.516 ( -26.570 -26.570 30.761) 48.561 20.960 ( 0.807 0.807 3.203) 3.400 21.000 ( 1.400 1.400 0.410) 2.022 21.501 ( -0.962 -0.962 1.872) 2.314 21.562 ( -0.451 -0.451 -3.370) 3.429 21.613 ( -0.987 -0.987 -0.428) 1.460 21.665 ( -0.373 -0.373 0.499) 0.726 21.670 ( 1.113 1.113 0.204) 1.587 21.788 ( 0.204 0.204 -0.070) 0.297 21.883 ( -0.279 -0.279 1.771) 1.814 21.901 ( 0.447 0.447 -0.014) 0.632 21.916 ( 0.878 0.878 0.023) 1.241 22.137 ( 19.026 19.026 -8.190) 28.126 22.962 ( -12.305 -12.305 -1.567) 17.472 23.247 ( 1.319 1.319 -2.610) 3.208 48.285 ( 1.084 1.084 -10.847) 10.954 48.300 ( 1.539 1.539 -10.260) 10.488 48.580 ( 3.015 3.015 7.149) 8.324 49.749 ( -14.056 -14.056 6.024) 20.771 57.498 ( 0.173 0.173 0.764) 0.802 57.517 ( 0.669 0.669 0.259) 0.982 57.792 ( 0.252 0.252 -0.254) 0.438 57.797 ( 0.009 0.009 -0.441) 0.441 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 5.940 4.033 12.551) 14.460 1.499 ( 3.185 4.867 11.579) 12.958 1.611 ( 5.870 2.066 3.271) 7.030 1.659 ( 6.929 1.856 -6.024) 9.367 2.103 ( -5.193 -0.118 3.378) 6.196 2.195 ( -5.592 2.003 5.875) 8.355 2.328 ( 1.461 -2.595 3.181) 4.358 2.366 ( 0.188 -0.499 2.525) 2.581 2.463 ( 3.715 2.197 10.381) 11.242 2.519 ( 0.283 1.338 -0.830) 1.600 2.614 ( 3.656 -0.167 -12.120) 12.661 2.765 ( 6.835 0.437 -10.377) 12.433 2.976 ( 2.755 0.775 -5.899) 6.557 3.180 ( -2.884 -5.163 2.837) 6.559 3.308 ( -0.823 3.674 -0.912) 3.874 3.486 ( 4.879 -0.070 0.305) 4.889 3.518 ( -0.795 5.338 2.211) 5.833 3.660 ( 3.308 -3.081 -1.884) 4.898 3.849 ( -5.316 -3.299 -5.177) 8.121 3.864 ( 1.815 3.781 2.599) 4.934 4.131 ( -1.800 -0.162 -5.493) 5.782 4.423 ( 0.231 -1.029 0.233) 1.080 4.585 ( -6.048 3.826 -0.248) 7.161 4.771 ( -1.068 -5.850 0.698) 5.988 8.689 ( -0.085 -0.622 3.082) 3.145 8.704 ( -0.297 -0.179 2.921) 2.941 9.524 ( 2.874 1.626 5.119) 6.092 9.711 ( 2.968 3.770 7.156) 8.616 9.830 ( 2.056 0.870 -1.710) 2.812 9.903 ( 3.379 4.387 -7.652) 9.446 16.406 ( -6.728 -6.660 32.991) 34.322 16.940 ( -28.111 -16.537 35.413) 48.143 20.982 ( 1.237 0.516 2.267) 2.634 21.020 ( 0.472 1.016 -0.215) 1.140 21.482 ( -0.893 -1.127 -1.519) 2.091 21.550 ( -1.315 0.353 -0.012) 1.362 21.622 ( 1.946 -3.787 0.344) 4.272 21.668 ( 0.265 -0.981 1.050) 1.461 21.713 ( 3.206 -2.959 -1.416) 4.587 21.801 ( 1.209 -1.334 -0.462) 1.859 21.871 ( -0.943 0.118 1.446) 1.731 21.896 ( -0.576 -0.267 -0.742) 0.976 21.959 ( 4.035 0.064 0.519) 4.068 22.522 ( 18.256 18.354 -12.170) 28.605 22.687 ( -14.939 -15.700 -3.052) 21.886 23.214 ( -4.496 8.146 -5.567) 10.842 48.314 ( 1.677 0.433 -11.365) 11.496 48.332 ( 1.482 0.701 -10.600) 10.726 48.671 ( 6.334 1.160 7.943) 10.226 49.417 ( -17.936 -8.989 8.953) 21.969 57.500 ( 0.161 0.612 0.658) 0.913 57.528 ( 0.216 0.059 0.283) 0.361 57.795 ( 0.055 -0.239 -0.469) 0.529 57.798 ( 0.008 -0.186 -0.592) 0.621 ======================= Grid point 157 (37/50) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 1.576 3.744 7.962) 8.938 1.520 ( -0.407 4.249 5.391) 6.876 1.800 ( 10.626 1.021 6.079) 12.285 1.809 ( 8.259 1.463 1.872) 8.593 1.974 ( -6.986 1.492 0.866) 7.196 2.037 ( -9.902 1.104 9.451) 13.733 2.359 ( 1.365 -2.907 2.814) 4.270 2.373 ( 0.027 -2.394 2.400) 3.390 2.506 ( 1.054 2.156 2.658) 3.581 2.518 ( -0.250 1.413 -0.481) 1.513 2.715 ( 6.127 -0.757 -8.981) 10.898 2.818 ( -2.557 -0.887 -7.195) 7.687 3.034 ( 2.597 0.361 -5.208) 5.831 3.089 ( -3.872 -2.778 -1.553) 5.012 3.379 ( 6.219 0.755 1.387) 6.417 3.484 ( -3.537 0.558 3.092) 4.732 3.622 ( 6.836 -2.723 1.231) 7.460 3.732 ( -3.648 -1.977 -2.397) 4.792 3.770 ( 6.764 4.552 -5.540) 9.857 3.894 ( -0.816 6.743 2.097) 7.109 4.106 ( -0.013 0.248 -2.238) 2.252 4.220 ( -12.655 0.012 -2.363) 12.874 4.640 ( 5.567 -0.583 0.428) 5.614 4.730 ( -3.339 -3.672 0.368) 4.977 8.690 ( 0.212 -0.663 3.005) 3.085 8.696 ( -0.416 -0.491 2.930) 3.000 9.609 ( 5.248 2.538 8.009) 9.906 9.703 ( -3.447 3.088 8.580) 9.749 9.892 ( 3.440 2.302 -1.062) 4.273 9.934 ( -0.396 3.632 -3.673) 5.180 16.339 ( 1.358 -7.675 31.831) 32.771 16.500 ( -15.425 -10.448 33.653) 38.466 21.004 ( 0.965 0.613 1.078) 1.572 21.019 ( -0.467 0.842 0.133) 0.973 21.481 ( 0.871 -0.223 -1.649) 1.878 21.512 ( -2.061 0.433 -0.486) 2.161 21.655 ( 1.091 -2.155 1.615) 2.906 21.668 ( -0.295 -1.272 1.301) 1.843 21.778 ( 2.777 -2.893 -0.046) 4.010 21.817 ( -0.785 -2.428 0.533) 2.606 21.861 ( 0.644 -0.370 -0.695) 1.017 21.881 ( -0.967 -0.524 -1.029) 1.506 22.108 ( 11.301 -8.337 -1.746) 14.151 22.379 ( -15.305 -14.964 -3.349) 21.665 22.845 ( 13.950 16.600 -12.115) 24.838 23.076 ( -9.433 13.408 -9.189) 18.793 48.343 ( 1.058 0.021 -11.413) 11.462 48.351 ( 0.299 0.077 -11.112) 11.116 48.835 ( 10.433 -1.479 8.841) 13.755 49.086 ( -14.997 -4.715 9.497) 18.367 57.508 ( 0.679 0.479 0.598) 1.023 57.523 ( -0.662 0.177 0.496) 0.846 57.795 ( 0.032 -0.353 -0.548) 0.653 57.797 ( -0.094 -0.398 -0.649) 0.767 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 5.995 5.995 8.217) 11.806 1.580 ( 3.340 3.340 10.557) 11.565 1.680 ( 5.014 5.014 5.176) 8.779 1.712 ( 4.257 4.257 -2.844) 6.658 2.086 ( -2.229 -2.229 3.166) 4.468 2.234 ( -1.393 -1.393 4.983) 5.358 2.238 ( -3.646 -3.646 4.359) 6.752 2.323 ( -2.757 -2.757 2.682) 4.733 2.520 ( 2.267 2.267 4.345) 5.400 2.547 ( 0.778 0.778 -0.121) 1.107 2.625 ( 2.323 2.323 -10.681) 11.175 2.807 ( 2.646 2.646 -3.590) 5.186 3.006 ( 2.440 2.440 -7.170) 7.957 3.092 ( -2.731 -2.731 -0.895) 3.964 3.409 ( 4.151 4.151 0.258) 5.876 3.454 ( -0.499 -0.499 -1.518) 1.674 3.538 ( -1.989 -1.989 4.434) 5.251 3.734 ( 8.521 8.521 -6.833) 13.853 3.754 ( -5.530 -5.530 -3.731) 8.665 3.939 ( 3.763 3.763 4.416) 6.916 4.126 ( -0.481 -0.481 -1.711) 1.841 4.413 ( -2.026 -2.026 -0.891) 3.001 4.618 ( -4.654 -4.654 0.216) 6.585 4.648 ( -0.764 -0.764 -0.886) 1.397 8.678 ( -0.344 -0.344 3.084) 3.122 8.696 ( -0.598 -0.598 2.871) 2.993 9.580 ( 4.249 4.249 7.636) 9.717 9.807 ( 4.592 4.592 10.518) 12.361 9.845 ( 0.923 0.923 0.030) 1.305 9.983 ( 2.985 2.985 -3.227) 5.313 16.253 ( -7.534 -7.534 30.278) 32.098 16.562 ( -19.300 -19.300 33.759) 43.413 20.999 ( 1.129 1.129 1.541) 2.219 21.039 ( 0.716 0.716 -1.231) 1.594 21.457 ( -1.002 -1.002 -0.050) 1.417 21.541 ( -0.411 -0.411 -3.184) 3.237 21.569 ( -1.130 -1.130 -1.780) 2.392 21.639 ( -1.574 -1.574 3.400) 4.064 21.708 ( 1.019 1.019 -0.561) 1.546 21.788 ( -0.200 -0.200 -0.054) 0.288 21.866 ( -0.693 -0.693 0.939) 1.357 21.882 ( -1.093 -1.093 -1.738) 2.326 21.972 ( 1.267 1.267 1.471) 2.319 22.378 ( -14.652 -14.652 -3.560) 21.024 22.877 ( 16.263 16.263 -14.562) 27.222 23.315 ( 1.957 1.957 -8.690) 9.120 48.328 ( 0.930 0.930 -12.349) 12.419 48.346 ( 0.600 0.600 -10.927) 10.960 48.711 ( 3.129 3.129 9.126) 10.142 49.197 ( -12.162 -12.162 9.951) 19.871 57.510 ( 0.398 0.398 0.621) 0.838 57.530 ( 0.029 0.029 0.301) 0.304 57.790 ( -0.220 -0.220 -0.403) 0.509 57.793 ( -0.296 -0.296 -0.491) 0.645 ======================= Grid point 164 (39/50) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 1.573 6.943 6.430) 9.593 1.629 ( 0.079 6.478 3.935) 7.580 1.827 ( 9.108 1.722 5.440) 10.748 1.837 ( 7.350 1.339 3.790) 8.377 2.002 ( -5.553 0.827 1.911) 5.931 2.063 ( -9.936 1.138 7.330) 12.400 2.266 ( 1.246 -6.450 4.134) 7.761 2.287 ( -1.077 -5.990 3.896) 7.226 2.544 ( 0.575 1.189 -0.597) 1.449 2.551 ( -0.118 1.484 -1.369) 2.023 2.702 ( 4.928 0.055 -5.700) 7.536 2.796 ( -3.709 -1.450 -0.694) 4.043 3.063 ( 2.456 2.756 -7.684) 8.525 3.084 ( 0.495 2.744 -6.721) 7.276 3.416 ( 1.503 1.922 0.093) 2.442 3.480 ( -3.659 -0.857 1.757) 4.148 3.547 ( 5.339 -3.646 -0.151) 6.467 3.647 ( -5.115 -4.884 -1.885) 7.319 3.931 ( 10.415 8.704 -3.829) 14.103 4.008 ( 2.438 4.611 4.682) 7.009 4.115 ( 0.256 0.692 0.586) 0.942 4.255 ( -11.938 3.737 -2.417) 12.740 4.594 ( 2.181 -5.061 -0.730) 5.559 4.639 ( -1.626 -4.569 -0.813) 4.918 8.676 ( 0.145 -0.604 3.034) 3.097 8.684 ( -0.553 -0.711 2.936) 3.071 9.685 ( 5.898 5.100 9.313) 12.146 9.789 ( -4.042 5.267 8.232) 10.576 9.933 ( 5.032 1.302 5.619) 7.655 10.000 ( -1.378 2.319 2.180) 3.468 16.160 ( -0.726 -9.169 28.542) 29.987 16.255 ( -10.605 -12.679 30.131) 34.367 21.023 ( 1.154 1.202 0.243) 1.684 21.041 ( -0.549 1.257 -1.008) 1.702 21.468 ( 2.111 -1.591 -0.989) 2.822 21.520 ( -2.533 0.297 -1.262) 2.846 21.571 ( 1.734 -4.522 -1.741) 5.147 21.608 ( -1.683 -4.980 1.468) 5.458 21.742 ( 2.326 -0.120 -1.058) 2.558 21.783 ( -1.016 -0.773 -0.245) 1.300 21.848 ( -0.596 -1.086 -0.823) 1.487 21.857 ( -1.203 -1.845 -1.797) 2.843 22.016 ( 3.629 -1.845 1.044) 4.203 22.137 ( -9.200 -8.652 -1.644) 12.736 23.143 ( 10.550 12.701 -14.310) 21.849 23.291 ( -4.407 7.922 -12.032) 15.065 48.345 ( 0.695 0.269 -12.567) 12.590 48.352 ( 0.016 0.099 -11.851) 11.851 48.804 ( 6.490 -1.285 10.093) 12.068 48.970 ( -10.292 -6.372 10.300) 15.894 57.518 ( 0.442 0.436 0.561) 0.837 57.527 ( -0.365 0.152 0.469) 0.614 57.787 ( -0.074 -0.429 -0.358) 0.563 57.788 ( -0.157 -0.440 -0.379) 0.601 ======================= Grid point 171 (40/50) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 4.162 4.162 2.928) 6.574 1.748 ( 3.512 3.512 0.588) 5.002 1.867 ( 3.779 3.779 2.554) 5.924 1.895 ( 4.654 4.654 10.498) 12.391 1.983 ( -3.048 -3.048 1.062) 4.440 2.040 ( -5.412 -5.412 6.497) 10.040 2.154 ( -2.060 -2.060 6.734) 7.338 2.178 ( -3.834 -3.834 6.385) 8.377 2.557 ( 0.360 0.360 -1.286) 1.383 2.563 ( -0.085 -0.085 -1.940) 1.944 2.725 ( 1.838 1.838 -3.778) 4.585 2.762 ( -1.856 -1.856 -1.012) 2.813 3.136 ( 3.640 3.640 -8.916) 10.295 3.154 ( 2.585 2.585 -8.592) 9.337 3.410 ( -1.210 -1.210 -3.279) 3.698 3.438 ( -3.192 -3.192 -1.831) 4.871 3.532 ( 1.675 1.675 2.062) 3.140 3.572 ( -2.512 -2.512 0.913) 3.668 4.040 ( 2.750 2.750 3.855) 5.475 4.072 ( 0.037 0.037 5.233) 5.233 4.185 ( 7.869 7.869 -1.771) 11.268 4.314 ( -1.389 -1.389 -1.906) 2.737 4.489 ( -1.649 -1.649 -2.416) 3.358 4.550 ( -4.810 -4.810 -1.846) 7.049 8.669 ( -0.129 -0.129 3.064) 3.070 8.672 ( -0.420 -0.420 3.019) 3.077 9.797 ( 5.658 5.658 8.285) 11.518 9.869 ( 0.278 0.278 2.266) 2.300 9.948 ( 2.057 2.057 16.590) 16.843 10.005 ( -1.918 -1.918 9.669) 10.043 16.028 ( -3.193 -3.193 25.812) 26.204 16.058 ( -6.268 -6.268 26.443) 27.889 21.048 ( 1.190 1.190 -1.164) 2.046 21.059 ( 0.276 0.276 -1.912) 1.952 21.431 ( -0.299 -0.299 -1.823) 1.871 21.485 ( -4.984 -4.984 -0.817) 7.095 21.531 ( -0.112 -0.112 -2.994) 2.998 21.535 ( -0.490 -0.490 -2.815) 2.899 21.757 ( 1.412 1.412 -0.282) 2.017 21.780 ( -0.131 -0.131 0.299) 0.352 21.816 ( -1.352 -1.352 -2.085) 2.829 21.824 ( -1.362 -1.362 -0.282) 1.947 22.006 ( 0.436 0.436 1.807) 1.909 22.033 ( -2.688 -2.688 1.153) 3.973 23.330 ( 6.051 6.051 -15.397) 17.615 23.380 ( 0.997 0.997 -14.541) 14.609 48.351 ( 0.264 0.264 -13.442) 13.448 48.354 ( 0.013 0.013 -13.007) 13.007 48.800 ( 1.189 1.189 11.215) 11.340 48.857 ( -4.611 -4.611 11.147) 12.914 57.525 ( 0.245 0.245 0.538) 0.640 57.528 ( -0.057 -0.057 0.507) 0.514 57.781 ( -0.165 -0.165 -0.182) 0.295 57.781 ( -0.200 -0.200 -0.178) 0.335 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 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| 1.361 ( 0.000 -0.000 -2.625) 2.625 1.361 ( 0.000 0.000 -2.625) 2.625 1.575 ( 0.000 -0.000 17.161) 17.161 1.575 ( 0.000 0.000 17.161) 17.161 2.072 ( -0.000 -0.000 -15.276) 15.276 2.072 ( 0.000 0.000 -15.276) 15.276 2.397 ( 0.000 -0.000 -0.076) 0.076 2.397 ( 0.000 0.000 -0.076) 0.076 2.436 ( 0.000 0.000 -1.039) 1.039 2.436 ( 0.000 -0.000 -1.039) 1.039 2.474 ( 0.000 0.000 3.227) 3.227 2.695 ( 0.000 0.000 13.756) 13.756 2.838 ( 0.000 0.000 -2.034) 2.034 3.148 ( -0.000 -0.000 -0.234) 0.234 3.222 ( 0.000 0.000 -2.089) 2.089 3.449 ( 0.000 0.000 0.609) 0.609 3.787 ( -0.000 0.000 5.805) 5.805 3.787 ( 0.000 0.000 5.805) 5.805 3.903 ( 0.000 0.000 -5.023) 5.023 3.903 ( 0.000 0.000 -5.023) 5.023 3.904 ( 0.000 0.000 -6.346) 6.346 4.126 ( 0.000 0.000 -0.720) 0.720 4.765 ( 0.000 0.000 -0.684) 0.684 4.944 ( 0.000 0.000 1.303) 1.303 8.744 ( 0.000 0.000 1.205) 1.205 8.744 ( 0.000 0.000 1.205) 1.205 9.425 ( 0.000 0.000 -6.480) 6.480 9.585 ( 0.000 0.000 1.180) 1.180 9.585 ( 0.000 0.000 1.180) 1.180 9.757 ( 0.000 0.000 -0.855) 0.855 17.196 ( 0.000 0.000 13.772) 13.772 18.392 ( 0.000 0.000 5.379) 5.379 20.996 ( -0.000 -0.000 1.528) 1.528 20.996 ( 0.000 0.000 1.528) 1.528 21.553 ( 0.000 0.000 0.611) 0.611 21.553 ( 0.000 0.000 0.611) 0.611 21.637 ( 0.000 -0.000 0.032) 0.032 21.667 ( 0.000 0.000 -0.064) 0.064 21.667 ( 0.000 0.000 -0.064) 0.064 21.675 ( 0.000 0.000 -0.173) 0.173 21.784 ( 0.000 0.000 0.008) 0.008 21.870 ( 0.000 0.000 0.052) 0.052 21.905 ( 0.000 0.000 -0.254) 0.254 21.917 ( 0.000 0.000 0.689) 0.689 23.217 ( 0.000 0.000 -0.070) 0.070 23.217 ( 0.000 0.000 -0.070) 0.070 48.118 ( 0.000 0.000 -3.905) 3.905 48.118 ( 0.000 0.000 -3.905) 3.905 48.607 ( 0.000 0.000 2.591) 2.591 50.083 ( 0.000 0.000 0.025) 0.025 57.506 ( 0.000 0.000 0.248) 0.248 57.506 ( 0.000 0.000 0.248) 0.248 57.787 ( 0.000 0.000 0.165) 0.165 57.791 ( 0.000 0.000 -0.161) 0.161 ======================= Grid point 197 (42/50) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 2.570 0.000 -2.061) 3.294 1.405 ( 4.155 0.000 -3.499) 5.432 1.653 ( 7.566 0.000 17.369) 18.945 1.685 ( 8.240 0.000 20.631) 22.216 2.087 ( 2.859 0.000 -17.004) 17.243 2.105 ( 3.186 0.000 -14.889) 15.226 2.346 ( -6.891 0.000 0.482) 6.908 2.385 ( -1.510 0.000 -0.079) 1.512 2.428 ( 1.939 0.000 -0.490) 2.000 2.448 ( 1.364 0.000 -0.910) 1.640 2.491 ( 0.923 0.000 0.828) 1.240 2.705 ( 0.870 0.000 10.733) 10.768 2.851 ( 1.432 0.000 -2.063) 2.511 3.164 ( 2.046 0.000 0.642) 2.144 3.286 ( 5.785 0.000 -1.066) 5.883 3.450 ( -0.208 0.000 0.327) 0.388 3.660 ( -12.030 0.000 3.822) 12.622 3.794 ( 0.130 0.000 4.770) 4.772 3.813 ( -2.624 0.000 -0.918) 2.780 3.878 ( -1.952 0.000 -4.311) 4.733 3.944 ( 1.737 0.000 -9.098) 9.263 4.275 ( 10.624 0.000 0.902) 10.662 4.719 ( -5.723 0.000 -0.552) 5.750 4.902 ( -3.211 0.000 1.068) 3.384 8.743 ( -0.096 0.000 1.196) 1.200 8.745 ( 0.076 0.000 1.187) 1.189 9.452 ( 2.914 0.000 -3.944) 4.904 9.633 ( 4.423 0.000 -0.381) 4.440 9.642 ( 5.213 0.000 1.438) 5.408 9.772 ( 1.344 0.000 -0.791) 1.560 17.113 ( -7.658 0.000 13.385) 15.421 18.139 ( -23.676 0.000 8.397) 25.121 21.002 ( 0.494 0.000 1.356) 1.443 21.003 ( 0.533 0.000 0.763) 0.931 21.479 ( -3.867 0.000 -1.642) 4.201 21.592 ( 0.819 0.000 1.214) 1.465 21.652 ( 3.044 0.000 1.283) 3.304 21.671 ( 0.718 0.000 0.696) 1.000 21.687 ( 3.446 0.000 -1.669) 3.829 21.789 ( 0.574 0.000 -0.152) 0.594 21.794 ( 5.179 0.000 -0.527) 5.205 21.903 ( -0.205 0.000 -0.288) 0.354 21.913 ( -0.242 0.000 0.761) 0.799 21.924 ( 7.685 0.000 -0.165) 7.687 23.139 ( -7.710 0.000 -0.175) 7.712 23.148 ( -6.729 0.000 -0.669) 6.762 48.129 ( 1.056 0.000 -4.039) 4.175 48.134 ( 1.428 0.000 -4.086) 4.328 48.648 ( 4.194 0.000 2.765) 5.023 49.947 ( -12.931 0.000 1.163) 12.983 57.503 ( -0.238 0.000 0.235) 0.334 57.519 ( 1.103 0.000 0.261) 1.133 57.785 ( -0.124 0.000 -0.169) 0.210 57.791 ( -0.058 0.000 -0.199) 0.208 ======================= Grid point 198 (43/50) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 3.900 0.000 -0.482) 3.930 1.509 ( 5.696 0.000 -2.734) 6.318 1.771 ( 0.612 0.000 14.316) 14.329 1.848 ( 11.295 0.000 17.716) 21.010 2.150 ( -5.742 0.000 0.116) 5.743 2.220 ( 7.849 0.000 -5.748) 9.729 2.227 ( 2.674 0.000 -15.280) 15.512 2.343 ( -1.924 0.000 -1.984) 2.764 2.464 ( 0.810 0.000 1.627) 1.817 2.481 ( 1.660 0.000 -0.118) 1.664 2.510 ( 1.362 0.000 -2.139) 2.536 2.713 ( -0.922 0.000 1.828) 2.048 2.900 ( 3.514 0.000 -1.875) 3.983 3.254 ( 7.491 0.000 2.149) 7.793 3.333 ( -12.247 0.000 0.206) 12.249 3.418 ( 6.919 0.000 0.870) 6.974 3.544 ( 3.411 0.000 2.539) 4.253 3.744 ( -5.152 0.000 -2.033) 5.539 3.758 ( -3.306 0.000 -0.301) 3.320 3.879 ( 2.092 0.000 1.708) 2.701 3.980 ( 1.658 0.000 -6.416) 6.626 4.483 ( 10.012 0.000 0.890) 10.052 4.509 ( -15.158 0.000 -0.445) 15.164 4.848 ( -2.581 0.000 0.502) 2.630 8.741 ( -0.093 0.000 1.184) 1.187 8.745 ( -0.071 0.000 1.161) 1.163 9.542 ( 5.981 0.000 -0.229) 5.985 9.737 ( 5.529 0.000 -1.657) 5.772 9.756 ( 5.209 0.000 2.226) 5.664 9.797 ( 0.869 0.000 -0.752) 1.150 16.943 ( -7.893 0.000 12.570) 14.843 17.580 ( -29.689 0.000 11.969) 32.011 21.012 ( 0.411 0.000 0.981) 1.064 21.012 ( 0.336 0.000 0.052) 0.340 21.433 ( -0.677 0.000 -1.963) 2.076 21.563 ( -2.672 0.000 0.374) 2.698 21.683 ( 0.441 0.000 0.409) 0.602 21.684 ( 0.700 0.000 1.120) 1.321 21.799 ( 1.921 0.000 1.232) 2.282 21.839 ( 1.028 0.000 -0.460) 1.126 21.863 ( 4.980 0.000 -1.134) 5.108 21.900 ( -0.975 0.000 0.856) 1.298 21.927 ( 8.510 0.000 -1.271) 8.605 22.165 ( 14.271 0.000 -2.391) 14.470 22.921 ( -14.121 0.000 -0.437) 14.128 22.966 ( -11.232 0.000 -2.100) 11.426 48.156 ( 1.451 0.000 -4.354) 4.590 48.166 ( 1.510 0.000 -4.450) 4.699 48.772 ( 8.353 0.000 3.213) 8.950 49.625 ( -18.269 0.000 3.019) 18.516 57.501 ( 0.165 0.000 0.220) 0.275 57.536 ( 0.337 0.000 0.347) 0.484 57.783 ( -0.084 0.000 -0.680) 0.686 57.789 ( -0.144 0.000 -0.317) 0.348 ======================= Grid point 199 (44/50) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 3.711 0.000 1.509) 4.006 1.579 ( 0.029 0.000 1.384) 1.384 1.807 ( 5.205 0.000 3.971) 6.547 1.960 ( -8.523 0.000 2.543) 8.894 2.072 ( 8.595 0.000 12.944) 15.538 2.218 ( -5.523 0.000 7.888) 9.629 2.374 ( 9.153 0.000 -9.845) 13.443 2.395 ( 4.182 0.000 -2.692) 4.974 2.454 ( -1.456 0.000 0.070) 1.458 2.496 ( -1.021 0.000 1.542) 1.850 2.542 ( 1.830 0.000 -4.967) 5.294 2.631 ( -7.057 0.000 -8.975) 11.417 2.987 ( 5.236 0.000 -1.234) 5.379 3.115 ( -8.441 0.000 -0.486) 8.455 3.434 ( 8.558 0.000 1.303) 8.657 3.529 ( 2.227 0.000 4.275) 4.820 3.637 ( -3.416 0.000 -5.832) 6.758 3.680 ( -3.875 0.000 -1.221) 4.063 3.730 ( 14.293 0.000 5.635) 15.364 3.916 ( 0.057 0.000 5.167) 5.167 4.003 ( 1.003 0.000 -5.498) 5.589 4.164 ( -17.736 0.000 -3.142) 18.012 4.659 ( 7.636 0.000 0.537) 7.655 4.780 ( -4.662 0.000 0.371) 4.676 8.740 ( 0.053 0.000 1.175) 1.177 8.743 ( -0.165 0.000 1.163) 1.175 9.670 ( 6.395 0.000 1.628) 6.599 9.768 ( -3.046 0.000 1.576) 3.429 9.826 ( 2.920 0.000 -0.946) 3.069 9.839 ( 1.711 0.000 0.307) 1.739 16.873 ( 2.418 0.000 12.151) 12.389 17.081 ( -18.849 0.000 12.492) 22.612 21.016 ( 0.113 0.000 0.135) 0.176 21.017 ( 0.098 0.000 0.548) 0.556 21.448 ( 2.012 0.000 -1.146) 2.315 21.502 ( -3.181 0.000 -0.265) 3.192 21.689 ( 0.167 0.000 0.413) 0.445 21.690 ( 0.046 0.000 0.629) 0.630 21.836 ( 2.018 0.000 1.003) 2.253 21.856 ( 0.803 0.000 -0.429) 0.910 21.871 ( -0.661 0.000 -0.392) 0.768 21.874 ( -1.693 0.000 0.961) 1.947 22.235 ( 18.162 0.000 -1.116) 18.197 22.448 ( 13.991 0.000 -3.716) 14.476 22.600 ( -17.743 0.000 -0.812) 17.761 22.721 ( -13.264 0.000 -3.472) 13.711 48.180 ( 0.876 0.000 -4.638) 4.720 48.186 ( 0.398 0.000 -4.687) 4.704 48.979 ( 12.685 0.000 3.715) 13.218 49.272 ( -16.797 0.000 3.851) 17.233 57.512 ( 0.875 0.000 0.255) 0.912 57.530 ( -0.816 0.000 0.339) 0.884 57.783 ( 0.072 0.000 -0.742) 0.745 57.785 ( -0.181 0.000 -0.521) 0.551 ======================= Grid point 204 (45/50) ======================= q-point: ( 0.14 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 3.032 3.032 -1.872) 4.679 1.436 ( 3.433 3.433 -3.392) 5.923 1.709 ( 5.990 5.990 18.790) 20.611 1.766 ( 5.184 5.184 19.924) 21.230 2.121 ( 2.689 2.689 -16.289) 16.727 2.132 ( 4.409 4.409 -13.563) 14.927 2.336 ( -3.179 -3.179 -1.054) 4.618 2.395 ( -0.263 -0.263 0.308) 0.483 2.409 ( -1.257 -1.257 -1.175) 2.131 2.415 ( 0.211 0.211 -0.595) 0.665 2.504 ( 0.850 0.850 -0.163) 1.213 2.711 ( 0.590 0.590 8.735) 8.774 2.860 ( 0.994 0.994 -2.148) 2.567 3.193 ( 2.969 2.969 1.790) 4.564 3.341 ( 4.826 4.826 -0.144) 6.827 3.450 ( -0.050 -0.050 0.139) 0.156 3.555 ( -9.319 -9.319 -0.171) 13.181 3.742 ( -2.171 -2.171 5.596) 6.383 3.842 ( -2.959 -2.959 -4.694) 6.289 3.864 ( 2.185 2.185 1.100) 3.280 3.968 ( 2.097 2.097 -7.736) 8.286 4.342 ( 5.760 5.760 0.866) 8.191 4.705 ( -2.595 -2.595 -0.571) 3.713 4.844 ( -4.746 -4.746 0.992) 6.785 8.737 ( -0.338 -0.338 1.206) 1.297 8.748 ( 0.024 0.024 1.153) 1.154 9.482 ( 3.150 3.150 -2.199) 4.968 9.691 ( 5.142 5.142 1.728) 7.474 9.694 ( 5.111 5.111 -0.960) 7.291 9.788 ( 1.498 1.498 -0.794) 2.263 17.030 ( -7.734 -7.734 13.000) 16.989 17.913 ( -21.230 -21.230 10.188) 31.705 21.006 ( 0.399 0.399 1.307) 1.424 21.008 ( 0.404 0.404 0.323) 0.656 21.511 ( -0.759 -0.759 -1.531) 1.869 21.513 ( -1.665 -1.665 -0.050) 2.355 21.608 ( -1.402 -1.402 -0.122) 1.987 21.674 ( 0.468 0.468 0.165) 0.682 21.687 ( 0.982 0.982 1.054) 1.743 21.788 ( 0.103 0.103 0.004) 0.145 21.895 ( -0.424 -0.424 -0.306) 0.673 21.910 ( -0.355 -0.355 0.779) 0.927 21.920 ( 1.872 1.872 0.198) 2.655 22.043 ( 15.249 15.249 -2.110) 21.669 22.940 ( -13.210 -13.210 -0.616) 18.693 23.211 ( -0.280 -0.280 -0.977) 1.054 48.133 ( 0.640 0.640 -4.160) 4.257 48.150 ( 1.214 1.214 -4.227) 4.562 48.683 ( 3.516 3.516 2.915) 5.765 49.827 ( -11.427 -11.427 1.997) 16.283 57.507 ( 0.098 0.098 0.188) 0.234 57.523 ( 0.583 0.583 0.270) 0.867 57.784 ( -0.137 -0.137 -0.404) 0.448 57.790 ( -0.054 -0.054 -0.166) 0.182 ======================= Grid point 205 (46/50) ======================= q-point: ( 0.29 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 3.773 3.617 -0.596) 5.261 1.535 ( 5.708 2.505 -2.563) 6.740 1.798 ( -0.037 2.589 13.020) 13.275 1.881 ( 9.359 2.491 17.546) 20.041 2.159 ( -6.444 0.706 1.738) 6.712 2.225 ( 6.494 1.761 -12.974) 14.615 2.287 ( 2.306 4.218 -4.491) 6.579 2.359 ( -0.938 1.662 -3.296) 3.809 2.430 ( 2.081 -4.170 -0.837) 4.735 2.448 ( 1.741 -2.087 -0.887) 2.859 2.516 ( 0.359 0.651 -1.633) 1.794 2.721 ( -0.276 1.183 1.765) 2.142 2.898 ( 3.028 0.029 -2.066) 3.665 3.241 ( -4.730 -4.528 2.605) 7.047 3.338 ( -0.624 4.437 2.491) 5.126 3.477 ( 6.033 4.578 -3.602) 8.386 3.510 ( 5.487 -2.969 1.581) 6.436 3.687 ( -3.930 -3.129 3.268) 5.994 3.761 ( -4.504 -1.928 -3.662) 6.117 3.920 ( 3.285 3.852 1.925) 5.416 4.013 ( 2.082 2.979 -4.941) 6.134 4.428 ( -2.538 -1.887 0.134) 3.166 4.584 ( -4.431 3.758 0.011) 5.810 4.783 ( -1.800 -6.431 0.340) 6.687 8.732 ( -0.126 -0.606 1.194) 1.346 8.745 ( -0.314 -0.243 1.131) 1.199 9.576 ( 6.062 3.405 0.574) 6.977 9.796 ( 3.909 4.654 0.994) 6.158 9.818 ( 6.142 5.397 1.536) 8.319 9.823 ( 2.717 3.691 -1.731) 4.900 16.857 ( -8.241 -8.139 12.173) 16.803 17.407 ( -26.975 -16.279 12.226) 33.796 21.015 ( 0.393 0.275 0.925) 1.042 21.016 ( 0.296 0.311 -0.122) 0.446 21.441 ( -1.375 0.769 -1.525) 2.193 21.553 ( -1.650 -1.313 0.060) 2.109 21.626 ( 5.156 -9.154 0.067) 10.507 21.688 ( 1.048 -0.004 -0.452) 1.141 21.704 ( 0.496 0.955 1.256) 1.654 21.799 ( 1.133 -0.696 0.066) 1.331 21.878 ( -1.282 -1.072 -0.579) 1.768 21.897 ( -0.970 -0.432 0.664) 1.253 21.966 ( 3.494 1.393 0.176) 3.765 22.371 ( 16.793 15.947 -3.678) 23.449 22.644 ( -16.148 -16.581 -1.261) 23.179 23.138 ( -6.872 6.379 -2.072) 9.603 48.153 ( 1.207 -0.038 -4.454) 4.615 48.174 ( 1.011 0.529 -4.522) 4.664 48.788 ( 7.148 1.650 3.320) 8.052 49.541 ( -16.269 -8.004 3.366) 18.441 57.507 ( 0.116 0.507 0.156) 0.543 57.535 ( 0.283 -0.072 0.283) 0.406 57.781 ( -0.075 -0.141 -0.672) 0.691 57.788 ( -0.156 -0.063 -0.220) 0.277 ======================= Grid point 206 (47/50) ======================= q-point: ( 0.43 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 3.533 3.323 1.271) 5.014 1.609 ( 0.282 2.874 1.029) 3.065 1.825 ( 4.934 1.715 3.827) 6.475 1.974 ( -8.101 1.161 2.692) 8.615 2.079 ( 7.547 0.450 11.483) 13.749 2.221 ( -6.026 0.148 7.271) 9.445 2.389 ( 7.269 1.104 -4.883) 8.826 2.416 ( 3.465 0.672 -0.076) 3.531 2.452 ( 0.246 -1.017 -0.348) 1.102 2.473 ( 0.528 -1.314 -2.691) 3.041 2.529 ( 1.871 -0.250 -6.707) 6.968 2.649 ( -7.407 2.389 -7.709) 10.954 2.972 ( 4.259 -1.100 -1.446) 4.630 3.076 ( -6.937 -3.516 -0.257) 7.781 3.439 ( 6.424 0.497 2.897) 7.064 3.549 ( -1.539 0.483 2.939) 3.352 3.606 ( -0.079 -2.300 -2.896) 3.699 3.676 ( -4.239 -1.196 -2.162) 4.907 3.753 ( 16.782 3.309 2.772) 17.329 3.972 ( 0.469 5.075 3.975) 6.464 4.038 ( 0.573 3.392 -3.513) 4.917 4.166 ( -16.734 0.709 -2.707) 16.967 4.647 ( 5.362 -1.480 0.198) 5.566 4.735 ( -3.402 -4.432 0.130) 5.589 8.732 ( 0.161 -0.661 1.173) 1.356 8.738 ( -0.372 -0.522 1.146) 1.313 9.703 ( 6.185 3.207 1.830) 7.203 9.795 ( -2.697 2.585 1.408) 3.993 9.900 ( 2.771 6.725 -0.095) 7.274 9.906 ( 2.270 6.419 1.464) 6.964 16.774 ( 1.474 -9.338 11.725) 15.061 16.955 ( -16.978 -11.956 12.157) 24.062 21.020 ( 0.110 0.272 0.230) 0.373 21.020 ( 0.099 0.285 0.208) 0.366 21.450 ( 1.895 0.092 -1.074) 2.180 21.501 ( -2.987 -0.134 -0.438) 3.022 21.689 ( 0.931 -0.657 1.516) 1.897 21.701 ( -0.409 0.775 1.442) 1.687 21.761 ( 5.047 -8.105 -1.361) 9.644 21.825 ( 0.132 -2.543 0.730) 2.649 21.847 ( -0.857 -1.885 -1.264) 2.426 21.871 ( -1.579 -0.583 0.207) 1.696 22.085 ( 9.205 -5.920 -0.589) 10.960 22.329 ( -14.908 -14.812 -1.463) 21.066 22.687 ( 14.927 15.001 -4.066) 21.549 22.952 ( -11.701 11.747 -3.294) 16.904 48.175 ( 0.920 -0.387 -4.712) 4.816 48.185 ( 0.037 -0.166 -4.738) 4.741 48.968 ( 11.126 -1.048 3.790) 11.801 49.226 ( -14.954 -4.318 3.960) 16.061 57.515 ( 0.697 0.344 0.176) 0.797 57.530 ( -0.652 0.022 0.246) 0.697 57.781 ( 0.098 -0.115 -0.612) 0.630 57.785 ( -0.202 -0.085 -0.391) 0.448 ======================= Grid point 212 (48/50) ======================= q-point: ( 0.29 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 4.608 4.608 -0.468) 6.534 1.603 ( 4.552 4.552 -1.908) 6.714 1.839 ( 0.637 0.637 8.126) 8.176 1.947 ( 5.060 5.060 15.991) 17.519 2.138 ( -4.013 -4.013 2.035) 6.029 2.291 ( 3.173 3.173 -3.424) 5.644 2.341 ( -1.713 -1.713 4.656) 5.249 2.359 ( -0.552 -0.552 -3.168) 3.263 2.370 ( 0.905 0.905 -5.563) 5.708 2.442 ( 2.699 2.699 -8.080) 8.936 2.531 ( 0.482 0.482 -0.619) 0.921 2.762 ( 1.836 1.836 -1.178) 2.851 2.912 ( 1.754 1.754 -2.487) 3.513 3.111 ( -7.107 -7.107 1.112) 10.113 3.428 ( -1.286 -1.286 -0.816) 1.994 3.482 ( 5.276 5.276 5.778) 9.437 3.610 ( 9.725 9.725 -5.532) 14.823 3.617 ( -4.509 -4.509 2.474) 6.839 3.703 ( -3.209 -3.209 -1.327) 4.728 4.009 ( 4.672 4.672 2.056) 6.920 4.078 ( 3.130 3.130 -2.151) 4.921 4.400 ( -2.994 -2.994 -0.362) 4.249 4.619 ( -5.801 -5.801 -0.026) 8.204 4.636 ( -0.881 -0.881 -0.337) 1.290 8.722 ( -0.355 -0.355 1.198) 1.299 8.736 ( -0.582 -0.582 1.118) 1.389 9.670 ( 5.890 5.890 1.834) 8.529 9.851 ( 1.751 1.751 0.425) 2.513 9.949 ( 7.084 7.084 3.781) 10.707 9.952 ( 6.896 6.896 -0.374) 9.759 16.669 ( -9.349 -9.349 11.262) 17.368 17.016 ( -21.008 -21.008 12.083) 32.073 21.021 ( 0.328 0.328 0.620) 0.775 21.022 ( 0.311 0.311 -0.442) 0.623 21.447 ( -1.480 -1.480 -0.494) 2.151 21.492 ( -0.272 -0.272 -1.472) 1.521 21.543 ( -1.665 -1.665 -0.749) 2.470 21.700 ( 0.940 0.940 -0.247) 1.353 21.721 ( -0.156 -0.156 4.047) 4.053 21.788 ( -0.087 -0.087 0.008) 0.124 21.835 ( -3.265 -3.265 -2.756) 5.377 21.882 ( -1.120 -1.120 0.488) 1.657 21.992 ( 1.477 1.477 0.549) 2.159 22.326 ( -14.324 -14.324 -1.511) 20.313 22.688 ( 15.188 15.188 -4.851) 22.020 23.196 ( -0.451 -0.451 -3.263) 3.325 48.157 ( 0.441 0.441 -4.678) 4.719 48.181 ( 0.151 0.151 -4.720) 4.724 48.841 ( 3.894 3.894 3.620) 6.590 49.340 ( -11.481 -11.481 3.940) 16.707 57.516 ( 0.316 0.316 0.060) 0.451 57.535 ( -0.009 -0.009 0.166) 0.167 57.779 ( -0.071 -0.071 -0.543) 0.552 57.786 ( -0.165 -0.165 -0.117) 0.261 ======================= Grid point 213 (49/50) ======================= q-point: ( 0.43 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 2.952 5.250 0.496) 6.043 1.680 ( 1.315 4.009 0.171) 4.223 1.867 ( 4.204 2.293 3.331) 5.833 1.997 ( -6.865 1.007 2.456) 7.360 2.085 ( 6.043 0.108 8.814) 10.687 2.220 ( -6.739 -0.258 6.087) 9.085 2.339 ( 1.301 -5.175 2.756) 6.006 2.357 ( -0.418 -5.395 2.826) 6.105 2.479 ( 3.542 3.543 -5.833) 7.689 2.489 ( 2.121 2.226 -4.586) 5.521 2.553 ( 4.750 1.611 -4.827) 6.962 2.712 ( -7.355 2.397 -5.209) 9.326 2.965 ( 2.914 0.902 -2.409) 3.887 3.015 ( -2.581 -1.242 -1.135) 3.081 3.422 ( 2.240 -2.911 -0.081) 3.674 3.509 ( -5.640 -4.487 0.489) 7.223 3.579 ( 3.783 0.250 2.356) 4.464 3.644 ( -2.974 -1.447 0.950) 3.441 3.876 ( 16.008 8.775 -1.644) 18.329 4.084 ( 2.010 5.484 2.658) 6.417 4.118 ( 0.585 3.930 -0.100) 3.975 4.211 ( -14.237 3.880 -1.817) 14.868 4.579 ( 1.876 -6.332 -0.527) 6.625 4.623 ( -1.782 -5.683 -0.533) 5.980 8.719 ( 0.092 -0.572 1.183) 1.317 8.725 ( -0.481 -0.669 1.148) 1.413 9.787 ( 5.287 4.919 1.946) 7.479 9.857 ( -1.520 3.264 1.038) 3.748 10.055 ( 3.072 7.923 3.328) 9.126 10.057 ( 2.927 7.758 3.127) 8.862 16.553 ( -0.932 -11.507 10.658) 15.712 16.667 ( -12.612 -15.320 11.129) 22.751 21.026 ( 0.143 0.341 0.080) 0.378 21.027 ( 0.089 0.363 -0.377) 0.531 21.446 ( 2.037 -0.969 -0.826) 2.402 21.497 ( -2.238 -0.385 -0.810) 2.411 21.547 ( 4.085 -7.774 -0.618) 8.804 21.660 ( -6.069 -8.400 3.042) 10.800 21.723 ( 1.388 1.169 -0.632) 1.921 21.758 ( -2.450 -0.080 -2.337) 3.387 21.817 ( 1.680 -1.465 -0.795) 2.366 21.853 ( -1.746 -1.263 0.159) 2.160 22.031 ( 2.735 -0.778 0.413) 2.874 22.117 ( -6.771 -6.186 -0.470) 9.183 22.951 ( 11.286 11.212 -5.086) 16.702 23.127 ( -6.375 5.807 -4.432) 9.696 48.168 ( 0.625 -0.268 -4.881) 4.928 48.179 ( -0.368 -0.403 -4.891) 4.922 48.948 ( 7.029 -0.657 3.982) 8.105 49.120 ( -10.297 -5.924 4.161) 12.587 57.522 ( 0.428 0.321 0.035) 0.536 57.531 ( -0.365 0.031 0.078) 0.374 57.779 ( 0.100 -0.096 -0.321) 0.349 57.782 ( -0.200 -0.141 -0.150) 0.287 ======================= Grid point 220 (50/50) ======================= q-point: ( 0.43 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 2.822 2.822 -0.345) 4.006 1.748 ( 2.300 2.300 -0.233) 3.260 1.916 ( 3.208 3.208 1.923) 4.927 1.990 ( -2.823 -2.823 0.202) 3.997 2.102 ( 2.919 2.919 8.329) 9.296 2.190 ( -4.278 -4.278 6.251) 8.699 2.254 ( -1.293 -1.293 2.939) 3.461 2.272 ( -2.536 -2.536 2.838) 4.573 2.520 ( 1.655 1.655 -1.860) 2.990 2.542 ( 0.118 0.118 -0.403) 0.436 2.598 ( 4.479 4.479 -6.704) 9.223 2.692 ( -3.986 -3.986 -4.141) 6.994 3.013 ( 3.204 3.204 -3.317) 5.615 3.037 ( 1.480 1.480 -3.044) 3.694 3.359 ( -1.547 -1.547 -1.536) 2.673 3.403 ( -5.152 -5.152 -1.234) 7.389 3.599 ( 1.291 1.291 2.996) 3.508 3.622 ( -1.002 -1.002 2.375) 2.765 4.075 ( 10.238 10.238 0.048) 14.479 4.163 ( 1.306 1.306 3.619) 4.064 4.176 ( 2.870 2.870 0.705) 4.119 4.268 ( -1.895 -1.895 -2.522) 3.680 4.449 ( -2.327 -2.327 -1.312) 3.543 4.516 ( -5.581 -5.581 -1.234) 7.988 8.712 ( -0.129 -0.129 1.195) 1.209 8.714 ( -0.364 -0.364 1.179) 1.287 9.874 ( 3.330 3.330 1.436) 4.924 9.901 ( 0.707 0.707 0.932) 1.366 10.173 ( 3.376 3.376 6.057) 7.712 10.173 ( 3.360 3.360 5.210) 7.052 16.385 ( -4.109 -4.109 9.730) 11.333 16.423 ( -7.968 -7.968 9.939) 15.026 21.032 ( 0.195 0.195 -0.452) 0.529 21.032 ( 0.152 0.152 -0.744) 0.774 21.405 ( -0.575 -0.575 -0.742) 1.101 21.476 ( -7.309 -7.309 -0.186) 10.337 21.486 ( -0.063 -0.063 -1.333) 1.336 21.492 ( -0.724 -0.724 -1.245) 1.611 21.752 ( 1.649 1.649 -0.204) 2.341 21.785 ( -0.046 -0.046 0.139) 0.153 21.786 ( 0.232 0.232 -0.848) 0.909 21.822 ( -1.777 -1.777 0.042) 2.514 22.030 ( 0.468 0.468 0.653) 0.930 22.050 ( -1.696 -1.696 0.448) 2.440 23.120 ( 5.870 5.870 -5.613) 10.021 23.181 ( -0.232 -0.232 -5.356) 5.366 48.166 ( 0.070 0.070 -5.038) 5.039 48.171 ( -0.360 -0.360 -5.039) 5.065 48.954 ( 1.547 1.547 4.186) 4.723 49.013 ( -4.439 -4.439 4.264) 7.589 57.528 ( 0.211 0.211 -0.040) 0.301 57.531 ( -0.089 -0.089 -0.025) 0.128 57.778 ( 0.014 0.014 -0.078) 0.080 57.780 ( -0.116 -0.116 -0.015) 0.165 =================== 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 3/23814 10.0 143.303 143.303 147.955 -0.000 0.000 0.000 3/23814 20.0 24.270 24.270 34.248 0.000 -0.000 0.000 3/23814 30.0 11.902 11.902 17.129 0.000 0.000 0.000 3/23814 40.0 7.889 7.889 11.323 0.000 0.000 0.000 3/23814 50.0 5.948 5.948 8.507 0.000 0.000 0.000 3/23814 60.0 4.803 4.803 6.845 0.000 0.000 0.000 3/23814 70.0 4.038 4.038 5.740 0.000 0.000 0.000 3/23814 80.0 3.486 3.486 4.946 0.000 0.000 0.000 3/23814 90.0 3.067 3.067 4.344 0.000 0.000 0.000 3/23814 100.0 2.737 2.737 3.871 0.000 0.000 0.000 3/23814 110.0 2.471 2.471 3.489 0.000 0.000 0.000 3/23814 120.0 2.252 2.252 3.174 0.000 0.000 0.000 3/23814 130.0 2.068 2.068 2.911 0.000 0.000 0.000 3/23814 140.0 1.913 1.913 2.687 0.000 0.000 0.000 3/23814 150.0 1.779 1.779 2.495 0.000 0.000 0.000 3/23814 160.0 1.662 1.662 2.329 0.000 0.000 0.000 3/23814 170.0 1.560 1.560 2.184 0.000 0.000 0.000 3/23814 180.0 1.470 1.470 2.056 0.000 0.000 0.000 3/23814 190.0 1.390 1.390 1.943 0.000 0.000 0.000 3/23814 200.0 1.319 1.319 1.842 0.000 0.000 0.000 3/23814 210.0 1.254 1.254 1.751 0.000 0.000 0.000 3/23814 220.0 1.196 1.196 1.669 0.000 0.000 0.000 3/23814 230.0 1.143 1.143 1.595 0.000 0.000 0.000 3/23814 240.0 1.094 1.094 1.527 0.000 0.000 0.000 3/23814 250.0 1.050 1.050 1.465 0.000 0.000 0.000 3/23814 260.0 1.009 1.009 1.408 0.000 0.000 0.000 3/23814 270.0 0.971 0.971 1.356 0.000 0.000 0.000 3/23814 280.0 0.936 0.936 1.307 0.000 0.000 0.000 3/23814 290.0 0.904 0.904 1.262 0.000 0.000 0.000 3/23814 300.0 0.874 0.874 1.220 0.000 0.000 0.000 3/23814 310.0 0.845 0.845 1.181 0.000 0.000 0.000 3/23814 320.0 0.819 0.819 1.144 0.000 0.000 0.000 3/23814 330.0 0.794 0.794 1.110 0.000 0.000 0.000 3/23814 340.0 0.771 0.771 1.078 0.000 0.000 0.000 3/23814 350.0 0.749 0.749 1.048 0.000 0.000 0.000 3/23814 360.0 0.729 0.729 1.019 0.000 0.000 0.000 3/23814 370.0 0.709 0.709 0.992 0.000 0.000 0.000 3/23814 380.0 0.691 0.691 0.967 0.000 0.000 0.000 3/23814 390.0 0.673 0.673 0.943 0.000 0.000 0.000 3/23814 400.0 0.657 0.657 0.920 0.000 0.000 0.000 3/23814 410.0 0.641 0.641 0.898 0.000 0.000 0.000 3/23814 420.0 0.626 0.626 0.877 0.000 0.000 0.000 3/23814 430.0 0.612 0.612 0.858 0.000 0.000 0.000 3/23814 440.0 0.598 0.598 0.839 0.000 0.000 0.000 3/23814 450.0 0.585 0.585 0.821 0.000 0.000 0.000 3/23814 460.0 0.573 0.573 0.804 0.000 0.000 0.000 3/23814 470.0 0.561 0.561 0.788 0.000 0.000 0.000 3/23814 480.0 0.549 0.549 0.772 0.000 0.000 0.000 3/23814 490.0 0.538 0.538 0.757 0.000 0.000 0.000 3/23814 500.0 0.528 0.528 0.743 0.000 0.000 0.000 3/23814 510.0 0.518 0.518 0.729 0.000 0.000 0.000 3/23814 520.0 0.508 0.508 0.715 0.000 0.000 0.000 3/23814 530.0 0.499 0.499 0.703 0.000 0.000 0.000 3/23814 540.0 0.490 0.490 0.690 0.000 0.000 0.000 3/23814 550.0 0.481 0.481 0.678 0.000 0.000 0.000 3/23814 560.0 0.473 0.473 0.667 0.000 0.000 0.000 3/23814 570.0 0.465 0.465 0.656 0.000 0.000 0.000 3/23814 580.0 0.457 0.457 0.645 0.000 0.000 0.000 3/23814 590.0 0.449 0.449 0.635 0.000 0.000 0.000 3/23814 600.0 0.442 0.442 0.625 0.000 0.000 0.000 3/23814 610.0 0.435 0.435 0.615 0.000 0.000 0.000 3/23814 620.0 0.428 0.428 0.606 0.000 0.000 0.000 3/23814 630.0 0.422 0.422 0.597 0.000 0.000 0.000 3/23814 640.0 0.415 0.415 0.588 0.000 0.000 0.000 3/23814 650.0 0.409 0.409 0.580 0.000 0.000 0.000 3/23814 660.0 0.403 0.403 0.572 0.000 0.000 0.000 3/23814 670.0 0.397 0.397 0.564 0.000 0.000 0.000 3/23814 680.0 0.392 0.392 0.556 0.000 0.000 0.000 3/23814 690.0 0.386 0.386 0.548 0.000 0.000 0.000 3/23814 700.0 0.381 0.381 0.541 0.000 0.000 0.000 3/23814 710.0 0.376 0.376 0.534 0.000 0.000 0.000 3/23814 720.0 0.371 0.371 0.527 0.000 0.000 0.000 3/23814 730.0 0.366 0.366 0.520 0.000 0.000 0.000 3/23814 740.0 0.361 0.361 0.514 0.000 0.000 0.000 3/23814 750.0 0.356 0.356 0.507 0.000 0.000 0.000 3/23814 760.0 0.352 0.352 0.501 0.000 0.000 0.000 3/23814 770.0 0.347 0.347 0.495 0.000 0.000 0.000 3/23814 780.0 0.343 0.343 0.489 0.000 0.000 0.000 3/23814 790.0 0.339 0.339 0.483 0.000 0.000 0.000 3/23814 800.0 0.335 0.335 0.477 0.000 0.000 0.000 3/23814 810.0 0.331 0.331 0.472 0.000 0.000 0.000 3/23814 820.0 0.327 0.327 0.467 0.000 0.000 0.000 3/23814 830.0 0.323 0.323 0.461 0.000 0.000 0.000 3/23814 840.0 0.319 0.319 0.456 0.000 0.000 0.000 3/23814 850.0 0.316 0.316 0.451 0.000 0.000 0.000 3/23814 860.0 0.312 0.312 0.446 0.000 0.000 0.000 3/23814 870.0 0.309 0.309 0.441 0.000 0.000 0.000 3/23814 880.0 0.305 0.305 0.437 0.000 0.000 0.000 3/23814 890.0 0.302 0.302 0.432 0.000 0.000 0.000 3/23814 900.0 0.299 0.299 0.428 0.000 0.000 0.000 3/23814 910.0 0.296 0.296 0.423 0.000 0.000 0.000 3/23814 920.0 0.292 0.292 0.419 0.000 0.000 0.000 3/23814 930.0 0.289 0.289 0.415 0.000 0.000 0.000 3/23814 940.0 0.286 0.286 0.411 0.000 0.000 0.000 3/23814 950.0 0.283 0.283 0.407 0.000 0.000 0.000 3/23814 960.0 0.281 0.281 0.403 0.000 0.000 0.000 3/23814 970.0 0.278 0.278 0.399 0.000 0.000 0.000 3/23814 980.0 0.275 0.275 0.395 0.000 0.000 0.000 3/23814 990.0 0.272 0.272 0.391 0.000 0.000 0.000 3/23814 1000.0 0.270 0.270 0.387 0.000 0.000 0.000 3/23814 Thermal conductivity related properties were written into "kappa-m779.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:02:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|