----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:33:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.854673950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.449917279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.502252900000000 Atomic positions (fractional): *1 Si 0.59786314006578 0.25000000000000 0.30647792597367 28.085 2 Si 0.09786314006578 0.25000000000000 0.19352207402633 28.085 3 Si 0.40213685993422 0.75000000000000 0.69352207402633 28.085 4 Si 0.90213685993422 0.75000000000000 0.80647792597367 28.085 *5 S 0.23506013280844 0.25000000000000 0.68376128261406 32.065 6 S 0.26493986719156 0.75000000000000 0.18376128261406 32.065 7 S 0.76493986719156 0.75000000000000 0.31623871738594 32.065 8 S 0.73506013280844 0.25000000000000 0.81623871738594 32.065 *9 S 0.00446956559084 0.25000000000000 0.98243303432247 32.065 10 S 0.49553043440916 0.75000000000000 0.48243303432247 32.065 11 S 0.99553043440916 0.75000000000000 0.01756696567753 32.065 12 S 0.50446956559084 0.25000000000000 0.51756696567753 32.065 *13 S 0.27517048735908 0.25000000000000 0.15120958005212 32.065 14 S 0.77517048735908 0.25000000000000 0.34879041994788 32.065 15 S 0.72482951264092 0.75000000000000 0.84879041994788 32.065 16 S 0.22482951264092 0.75000000000000 0.65120958005212 32.065 *17 S 0.94516799409772 0.56349957865794 0.68477753546710 32.065 18 S 0.55483200590228 0.43650042134207 0.18477753546710 32.065 19 S 0.05483200590228 0.06349957865793 0.31522246453290 32.065 20 S 0.44516799409772 0.93650042134206 0.81522246453290 32.065 21 S 0.05483200590228 0.43650042134207 0.31522246453290 32.065 22 S 0.44516799409772 0.56349957865794 0.81522246453290 32.065 23 S 0.94516799409772 0.93650042134206 0.68477753546710 32.065 24 S 0.55483200590228 0.06349957865793 0.18477753546710 32.065 *25 Ba 0.47849790702482 0.25000000000000 0.88758831299899 137.327 26 Ba 0.02150209297518 0.75000000000000 0.38758831299899 137.327 27 Ba 0.52150209297518 0.75000000000000 0.11241168700101 137.327 28 Ba 0.97849790702482 0.25000000000000 0.61241168700101 137.327 *29 Ba 0.81833177180854 0.48079073402119 0.07541296033525 137.327 30 Ba 0.68166822819146 0.51920926597881 0.57541296033525 137.327 31 Ba 0.18166822819146 0.98079073402119 0.92458703966475 137.327 32 Ba 0.31833177180854 0.01920926597881 0.42458703966475 137.327 33 Ba 0.18166822819146 0.51920926597881 0.92458703966475 137.327 34 Ba 0.31833177180854 0.48079073402119 0.42458703966475 137.327 35 Ba 0.81833177180854 0.01920926597881 0.07541296033525 137.327 36 Ba 0.68166822819146 0.98079073402119 0.57541296033525 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.854673950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.449917279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.502252900000000 Atomic positions (fractional): *1 Si 0.59786314006578 0.25000000000000 0.30647792597367 28.085 > 1 2 Si 0.09786314006578 0.25000000000000 0.19352207402633 28.085 > 2 3 Si 0.40213685993422 0.75000000000000 0.69352207402633 28.085 > 3 4 Si 0.90213685993422 0.75000000000000 0.80647792597367 28.085 > 4 *5 S 0.23506013280844 0.25000000000000 0.68376128261406 32.065 > 5 6 S 0.26493986719156 0.75000000000000 0.18376128261406 32.065 > 6 7 S 0.76493986719156 0.75000000000000 0.31623871738594 32.065 > 7 8 S 0.73506013280844 0.25000000000000 0.81623871738594 32.065 > 8 *9 S 0.00446956559084 0.25000000000000 0.98243303432247 32.065 > 9 10 S 0.49553043440916 0.75000000000000 0.48243303432247 32.065 > 10 11 S 0.99553043440916 0.75000000000000 0.01756696567753 32.065 > 11 12 S 0.50446956559084 0.25000000000000 0.51756696567753 32.065 > 12 *13 S 0.27517048735908 0.25000000000000 0.15120958005212 32.065 > 13 14 S 0.77517048735908 0.25000000000000 0.34879041994788 32.065 > 14 15 S 0.72482951264092 0.75000000000000 0.84879041994788 32.065 > 15 16 S 0.22482951264092 0.75000000000000 0.65120958005212 32.065 > 16 *17 S 0.94516799409772 0.56349957865794 0.68477753546710 32.065 > 17 18 S 0.55483200590228 0.43650042134207 0.18477753546710 32.065 > 18 19 S 0.05483200590228 0.06349957865793 0.31522246453290 32.065 > 19 20 S 0.44516799409772 0.93650042134206 0.81522246453290 32.065 > 20 21 S 0.05483200590228 0.43650042134207 0.31522246453290 32.065 > 21 22 S 0.44516799409772 0.56349957865794 0.81522246453290 32.065 > 22 23 S 0.94516799409772 0.93650042134206 0.68477753546710 32.065 > 23 24 S 0.55483200590228 0.06349957865793 0.18477753546710 32.065 > 24 *25 Ba 0.47849790702482 0.25000000000000 0.88758831299899 137.327 > 25 26 Ba 0.02150209297518 0.75000000000000 0.38758831299899 137.327 > 26 27 Ba 0.52150209297518 0.75000000000000 0.11241168700101 137.327 > 27 28 Ba 0.97849790702482 0.25000000000000 0.61241168700101 137.327 > 28 *29 Ba 0.81833177180854 0.48079073402119 0.07541296033525 137.327 > 29 30 Ba 0.68166822819146 0.51920926597881 0.57541296033525 137.327 > 30 31 Ba 0.18166822819146 0.98079073402119 0.92458703966475 137.327 > 31 32 Ba 0.31833177180854 0.01920926597881 0.42458703966475 137.327 > 32 33 Ba 0.18166822819146 0.51920926597881 0.92458703966475 137.327 > 33 34 Ba 0.31833177180854 0.48079073402119 0.42458703966475 137.327 > 34 35 Ba 0.81833177180854 0.01920926597881 0.07541296033525 137.327 > 35 36 Ba 0.68166822819146 0.98079073402119 0.57541296033525 137.327 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.854673950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.899834559999995 0.000000000000000 c 0.000000000000000 0.000000000000000 17.004505800000000 Atomic positions (fractional): *1 Si 0.59786314006578 0.12500000000000 0.15323896298684 28.085 > 1 2 Si 0.59786314006578 0.62500000000000 0.15323896298684 28.085 > 1 3 Si 0.59786314006578 0.12500000000000 0.65323896298684 28.085 > 1 4 Si 0.59786314006578 0.62500000000000 0.65323896298684 28.085 > 1 5 Si 0.09786314006578 0.12500000000000 0.09676103701316 28.085 > 2 6 Si 0.09786314006578 0.62500000000000 0.09676103701316 28.085 > 2 7 Si 0.09786314006578 0.12500000000000 0.59676103701316 28.085 > 2 8 Si 0.09786314006578 0.62500000000000 0.59676103701316 28.085 > 2 9 Si 0.40213685993422 0.37500000000000 0.34676103701316 28.085 > 3 10 Si 0.40213685993422 0.87500000000000 0.34676103701316 28.085 > 3 11 Si 0.40213685993422 0.37500000000000 0.84676103701316 28.085 > 3 12 Si 0.40213685993422 0.87500000000000 0.84676103701316 28.085 > 3 13 Si 0.90213685993422 0.37500000000000 0.40323896298684 28.085 > 4 14 Si 0.90213685993422 0.87500000000000 0.40323896298684 28.085 > 4 15 Si 0.90213685993422 0.37500000000000 0.90323896298684 28.085 > 4 16 Si 0.90213685993422 0.87500000000000 0.90323896298684 28.085 > 4 *17 S 0.23506013280844 0.12500000000000 0.34188064130703 32.065 > 5 18 S 0.23506013280844 0.62500000000000 0.34188064130703 32.065 > 5 19 S 0.23506013280844 0.12500000000000 0.84188064130703 32.065 > 5 20 S 0.23506013280844 0.62500000000000 0.84188064130703 32.065 > 5 21 S 0.26493986719156 0.37500000000000 0.09188064130703 32.065 > 6 22 S 0.26493986719156 0.87500000000000 0.09188064130703 32.065 > 6 23 S 0.26493986719156 0.37500000000000 0.59188064130703 32.065 > 6 24 S 0.26493986719156 0.87500000000000 0.59188064130703 32.065 > 6 25 S 0.76493986719156 0.37500000000000 0.15811935869297 32.065 > 7 26 S 0.76493986719156 0.87500000000000 0.15811935869297 32.065 > 7 27 S 0.76493986719156 0.37500000000000 0.65811935869297 32.065 > 7 28 S 0.76493986719156 0.87500000000000 0.65811935869297 32.065 > 7 29 S 0.73506013280844 0.12500000000000 0.40811935869297 32.065 > 8 30 S 0.73506013280844 0.62500000000000 0.40811935869297 32.065 > 8 31 S 0.73506013280844 0.12500000000000 0.90811935869297 32.065 > 8 32 S 0.73506013280844 0.62500000000000 0.90811935869297 32.065 > 8 *33 S 0.00446956559084 0.12500000000000 0.49121651716123 32.065 > 9 34 S 0.00446956559084 0.62500000000000 0.49121651716123 32.065 > 9 35 S 0.00446956559084 0.12500000000000 0.99121651716123 32.065 > 9 36 S 0.00446956559084 0.62500000000000 0.99121651716123 32.065 > 9 37 S 0.49553043440916 0.37500000000000 0.24121651716123 32.065 > 10 38 S 0.49553043440916 0.87500000000000 0.24121651716123 32.065 > 10 39 S 0.49553043440916 0.37500000000000 0.74121651716123 32.065 > 10 40 S 0.49553043440916 0.87500000000000 0.74121651716123 32.065 > 10 41 S 0.99553043440916 0.37500000000000 0.00878348283877 32.065 > 11 42 S 0.99553043440916 0.87500000000000 0.00878348283877 32.065 > 11 43 S 0.99553043440916 0.37500000000000 0.50878348283877 32.065 > 11 44 S 0.99553043440916 0.87500000000000 0.50878348283877 32.065 > 11 45 S 0.50446956559084 0.12500000000000 0.25878348283877 32.065 > 12 46 S 0.50446956559084 0.62500000000000 0.25878348283877 32.065 > 12 47 S 0.50446956559084 0.12500000000000 0.75878348283877 32.065 > 12 48 S 0.50446956559084 0.62500000000000 0.75878348283877 32.065 > 12 *49 S 0.27517048735908 0.12500000000000 0.07560479002606 32.065 > 13 50 S 0.27517048735908 0.62500000000000 0.07560479002606 32.065 > 13 51 S 0.27517048735908 0.12500000000000 0.57560479002606 32.065 > 13 52 S 0.27517048735908 0.62500000000000 0.57560479002606 32.065 > 13 53 S 0.77517048735908 0.12500000000000 0.17439520997394 32.065 > 14 54 S 0.77517048735908 0.62500000000000 0.17439520997394 32.065 > 14 55 S 0.77517048735908 0.12500000000000 0.67439520997394 32.065 > 14 56 S 0.77517048735908 0.62500000000000 0.67439520997394 32.065 > 14 57 S 0.72482951264092 0.37500000000000 0.42439520997394 32.065 > 15 58 S 0.72482951264092 0.87500000000000 0.42439520997394 32.065 > 15 59 S 0.72482951264092 0.37500000000000 0.92439520997394 32.065 > 15 60 S 0.72482951264092 0.87500000000000 0.92439520997394 32.065 > 15 61 S 0.22482951264092 0.37500000000000 0.32560479002606 32.065 > 16 62 S 0.22482951264092 0.87500000000000 0.32560479002606 32.065 > 16 63 S 0.22482951264092 0.37500000000000 0.82560479002606 32.065 > 16 64 S 0.22482951264092 0.87500000000000 0.82560479002606 32.065 > 16 *65 S 0.94516799409772 0.28174978932897 0.34238876773355 32.065 > 17 66 S 0.94516799409772 0.78174978932897 0.34238876773355 32.065 > 17 67 S 0.94516799409772 0.28174978932897 0.84238876773355 32.065 > 17 68 S 0.94516799409772 0.78174978932897 0.84238876773355 32.065 > 17 69 S 0.55483200590228 0.21825021067103 0.09238876773355 32.065 > 18 70 S 0.55483200590228 0.71825021067103 0.09238876773355 32.065 > 18 71 S 0.55483200590228 0.21825021067103 0.59238876773355 32.065 > 18 72 S 0.55483200590228 0.71825021067103 0.59238876773355 32.065 > 18 73 S 0.05483200590228 0.03174978932897 0.15761123226645 32.065 > 19 74 S 0.05483200590228 0.53174978932897 0.15761123226645 32.065 > 19 75 S 0.05483200590228 0.03174978932897 0.65761123226645 32.065 > 19 76 S 0.05483200590228 0.53174978932897 0.65761123226645 32.065 > 19 77 S 0.44516799409772 0.46825021067103 0.40761123226645 32.065 > 20 78 S 0.44516799409772 0.96825021067103 0.40761123226645 32.065 > 20 79 S 0.44516799409772 0.46825021067103 0.90761123226645 32.065 > 20 80 S 0.44516799409772 0.96825021067103 0.90761123226645 32.065 > 20 81 S 0.05483200590228 0.21825021067103 0.15761123226645 32.065 > 21 82 S 0.05483200590228 0.71825021067103 0.15761123226645 32.065 > 21 83 S 0.05483200590228 0.21825021067103 0.65761123226645 32.065 > 21 84 S 0.05483200590228 0.71825021067103 0.65761123226645 32.065 > 21 85 S 0.44516799409772 0.28174978932897 0.40761123226645 32.065 > 22 86 S 0.44516799409772 0.78174978932897 0.40761123226645 32.065 > 22 87 S 0.44516799409772 0.28174978932897 0.90761123226645 32.065 > 22 88 S 0.44516799409772 0.78174978932897 0.90761123226645 32.065 > 22 89 S 0.94516799409772 0.46825021067103 0.34238876773355 32.065 > 23 90 S 0.94516799409772 0.96825021067103 0.34238876773355 32.065 > 23 91 S 0.94516799409772 0.46825021067103 0.84238876773355 32.065 > 23 92 S 0.94516799409772 0.96825021067103 0.84238876773355 32.065 > 23 93 S 0.55483200590228 0.03174978932897 0.09238876773355 32.065 > 24 94 S 0.55483200590228 0.53174978932897 0.09238876773355 32.065 > 24 95 S 0.55483200590228 0.03174978932897 0.59238876773355 32.065 > 24 96 S 0.55483200590228 0.53174978932897 0.59238876773355 32.065 > 24 *97 Ba 0.47849790702482 0.12500000000000 0.44379415649949 137.327 > 25 98 Ba 0.47849790702482 0.62500000000000 0.44379415649949 137.327 > 25 99 Ba 0.47849790702482 0.12500000000000 0.94379415649949 137.327 > 25 100 Ba 0.47849790702482 0.62500000000000 0.94379415649949 137.327 > 25 101 Ba 0.02150209297518 0.37500000000000 0.19379415649949 137.327 > 26 102 Ba 0.02150209297518 0.87500000000000 0.19379415649949 137.327 > 26 103 Ba 0.02150209297518 0.37500000000000 0.69379415649949 137.327 > 26 104 Ba 0.02150209297518 0.87500000000000 0.69379415649949 137.327 > 26 105 Ba 0.52150209297518 0.37500000000000 0.05620584350051 137.327 > 27 106 Ba 0.52150209297518 0.87500000000000 0.05620584350051 137.327 > 27 107 Ba 0.52150209297518 0.37500000000000 0.55620584350051 137.327 > 27 108 Ba 0.52150209297518 0.87500000000000 0.55620584350051 137.327 > 27 109 Ba 0.97849790702482 0.12500000000000 0.30620584350051 137.327 > 28 110 Ba 0.97849790702482 0.62500000000000 0.30620584350051 137.327 > 28 111 Ba 0.97849790702482 0.12500000000000 0.80620584350051 137.327 > 28 112 Ba 0.97849790702482 0.62500000000000 0.80620584350051 137.327 > 28 *113 Ba 0.81833177180854 0.24039536701060 0.03770648016762 137.327 > 29 114 Ba 0.81833177180854 0.74039536701060 0.03770648016762 137.327 > 29 115 Ba 0.81833177180854 0.24039536701060 0.53770648016762 137.327 > 29 116 Ba 0.81833177180854 0.74039536701060 0.53770648016762 137.327 > 29 117 Ba 0.68166822819146 0.25960463298940 0.28770648016762 137.327 > 30 118 Ba 0.68166822819146 0.75960463298940 0.28770648016762 137.327 > 30 119 Ba 0.68166822819146 0.25960463298940 0.78770648016762 137.327 > 30 120 Ba 0.68166822819146 0.75960463298940 0.78770648016762 137.327 > 30 121 Ba 0.18166822819146 0.49039536701060 0.46229351983238 137.327 > 31 122 Ba 0.18166822819146 0.99039536701060 0.46229351983238 137.327 > 31 123 Ba 0.18166822819146 0.49039536701060 0.96229351983238 137.327 > 31 124 Ba 0.18166822819146 0.99039536701060 0.96229351983238 137.327 > 31 125 Ba 0.31833177180854 0.00960463298940 0.21229351983238 137.327 > 32 126 Ba 0.31833177180854 0.50960463298940 0.21229351983238 137.327 > 32 127 Ba 0.31833177180854 0.00960463298940 0.71229351983238 137.327 > 32 128 Ba 0.31833177180854 0.50960463298940 0.71229351983238 137.327 > 32 129 Ba 0.18166822819146 0.25960463298940 0.46229351983238 137.327 > 33 130 Ba 0.18166822819146 0.75960463298940 0.46229351983238 137.327 > 33 131 Ba 0.18166822819146 0.25960463298940 0.96229351983238 137.327 > 33 132 Ba 0.18166822819146 0.75960463298940 0.96229351983238 137.327 > 33 133 Ba 0.31833177180854 0.24039536701060 0.21229351983238 137.327 > 34 134 Ba 0.31833177180854 0.74039536701060 0.21229351983238 137.327 > 34 135 Ba 0.31833177180854 0.24039536701060 0.71229351983238 137.327 > 34 136 Ba 0.31833177180854 0.74039536701060 0.71229351983238 137.327 > 34 137 Ba 0.81833177180854 0.00960463298940 0.03770648016762 137.327 > 35 138 Ba 0.81833177180854 0.50960463298940 0.03770648016762 137.327 > 35 139 Ba 0.81833177180854 0.00960463298940 0.53770648016762 137.327 > 35 140 Ba 0.81833177180854 0.50960463298940 0.53770648016762 137.327 > 35 141 Ba 0.68166822819146 0.49039536701060 0.28770648016762 137.327 > 36 142 Ba 0.68166822819146 0.99039536701060 0.28770648016762 137.327 > 36 143 Ba 0.68166822819146 0.49039536701060 0.78770648016762 137.327 > 36 144 Ba 0.68166822819146 0.99039536701060 0.78770648016762 137.327 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4732160 0.0000000 0.0000000 0.0000000 5.5258988 0.0000000 0.0000000 0.0000000 5.3847488 -------------------------- Born effective charges -------------------------- 1 Si 2.7107140 0.0000000 -0.1339375 0.0000000 2.9634230 0.0000000 -0.1422353 0.0000000 2.4816099 2 Si 2.7107140 0.0000000 0.1339375 0.0000000 2.9634230 0.0000000 0.1422353 0.0000000 2.4816099 3 Si 2.7107140 0.0000000 -0.1339375 0.0000000 2.9634230 0.0000000 -0.1422353 0.0000000 2.4816099 4 Si 2.7107140 0.0000000 0.1339375 0.0000000 2.9634230 0.0000000 0.1422353 0.0000000 2.4816099 5 S -2.6429447 0.0000000 0.0250106 0.0000000 -2.6706026 0.0000000 0.2457113 0.0000000 -2.5671483 6 S -2.6429447 0.0000000 -0.0250106 0.0000000 -2.6706026 0.0000000 -0.2457113 0.0000000 -2.5671483 7 S -2.6429447 0.0000000 0.0250106 0.0000000 -2.6706026 0.0000000 0.2457113 0.0000000 -2.5671483 8 S -2.6429447 0.0000000 -0.0250106 0.0000000 -2.6706026 0.0000000 -0.2457113 0.0000000 -2.5671483 9 S -1.7588181 0.0000000 -0.3276820 0.0000000 -1.8033590 0.0000000 -0.3673467 0.0000000 -2.2880597 10 S -1.7588181 0.0000000 0.3276820 0.0000000 -1.8033590 0.0000000 0.3673467 0.0000000 -2.2880597 11 S -1.7588181 0.0000000 -0.3276820 0.0000000 -1.8033590 0.0000000 -0.3673467 0.0000000 -2.2880597 12 S -1.7588181 0.0000000 0.3276820 0.0000000 -1.8033590 0.0000000 0.3673467 0.0000000 -2.2880597 13 S -2.5952628 0.0000000 0.1198972 0.0000000 -1.7555966 0.0000000 0.1172544 0.0000000 -1.8115040 14 S -2.5952628 0.0000000 -0.1198972 0.0000000 -1.7555966 0.0000000 -0.1172544 0.0000000 -1.8115040 15 S -2.5952628 0.0000000 0.1198972 0.0000000 -1.7555966 0.0000000 0.1172544 0.0000000 -1.8115040 16 S -2.5952628 0.0000000 -0.1198972 0.0000000 -1.7555966 0.0000000 -0.1172544 0.0000000 -1.8115040 17 S -1.7369240 0.2181942 0.0736110 0.2492828 -2.6521008 -0.4927154 0.0569672 -0.4408614 -1.8822625 18 S -1.7369240 0.2181942 -0.0736110 0.2492828 -2.6521008 0.4927154 -0.0569672 0.4408614 -1.8822625 19 S -1.7369240 -0.2181942 0.0736110 -0.2492828 -2.6521008 0.4927154 0.0569672 0.4408614 -1.8822625 20 S -1.7369240 -0.2181942 -0.0736110 -0.2492828 -2.6521008 -0.4927154 -0.0569672 -0.4408614 -1.8822625 21 S -1.7369240 0.2181942 0.0736110 0.2492828 -2.6521008 -0.4927154 0.0569672 -0.4408614 -1.8822625 22 S -1.7369240 0.2181942 -0.0736110 0.2492828 -2.6521008 0.4927154 -0.0569672 0.4408614 -1.8822625 23 S -1.7369240 -0.2181942 0.0736110 -0.2492828 -2.6521008 0.4927154 0.0569672 0.4408614 -1.8822625 24 S -1.7369240 -0.2181942 -0.0736110 -0.2492828 -2.6521008 -0.4927154 -0.0569672 -0.4408614 -1.8822625 25 Ba 2.9050459 0.0000000 -0.0281554 0.0000000 2.6812735 0.0000000 0.1767761 0.0000000 2.9452474 26 Ba 2.9050459 0.0000000 0.0281554 0.0000000 2.6812735 0.0000000 -0.1767761 0.0000000 2.9452474 27 Ba 2.9050459 0.0000000 -0.0281554 0.0000000 2.6812735 0.0000000 0.1767761 0.0000000 2.9452474 28 Ba 2.9050459 0.0000000 0.0281554 0.0000000 2.6812735 0.0000000 -0.1767761 0.0000000 2.9452474 29 Ba 2.4275568 0.1507509 -0.2817773 0.0707976 2.9445316 0.0007472 -0.2039095 -0.0133514 2.5021898 30 Ba 2.4275568 0.1507509 0.2817773 0.0707976 2.9445316 -0.0007472 0.2039095 0.0133514 2.5021898 31 Ba 2.4275568 -0.1507509 -0.2817773 -0.0707976 2.9445316 -0.0007472 -0.2039095 0.0133514 2.5021898 32 Ba 2.4275568 -0.1507509 0.2817773 -0.0707976 2.9445316 0.0007472 0.2039095 -0.0133514 2.5021898 33 Ba 2.4275568 0.1507509 -0.2817773 0.0707976 2.9445316 0.0007472 -0.2039095 -0.0133514 2.5021898 34 Ba 2.4275568 0.1507509 0.2817773 0.0707976 2.9445316 -0.0007472 0.2039095 0.0133514 2.5021898 35 Ba 2.4275568 -0.1507509 -0.2817773 -0.0707976 2.9445316 -0.0007472 -0.2039095 0.0133514 2.5021898 36 Ba 2.4275568 -0.1507509 0.2817773 -0.0707976 2.9445316 0.0007472 0.2039095 -0.0133514 2.5021898 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 235 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 13), data: (748, 27) @ (27, 13) |-- (248, 235), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.040 Solver_block: 200 / 560 - Time: 0.955 Solver_block: 300 / 560 - Time: 0.970 Solver_block: 400 / 560 - Time: 0.965 Solver_block: 500 / 560 - Time: 0.968 Solver_block: 560 / 560 - Time: 0.626 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.646 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 235 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 13), data: (748, 27) @ (27, 13) |-- (248, 235), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 06:33:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.854673950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.449917279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.502252900000000 Atomic positions (fractional): 1 Si 0.59786314006578 0.25000000000000 0.30647792597367 28.085 2 Si 0.09786314006578 0.25000000000000 0.19352207402633 28.085 3 Si 0.40213685993422 0.75000000000000 0.69352207402633 28.085 4 Si 0.90213685993422 0.75000000000000 0.80647792597367 28.085 5 S 0.23506013280844 0.25000000000000 0.68376128261406 32.065 6 S 0.26493986719156 0.75000000000000 0.18376128261406 32.065 7 S 0.76493986719156 0.75000000000000 0.31623871738594 32.065 8 S 0.73506013280844 0.25000000000000 0.81623871738594 32.065 9 S 0.00446956559084 0.25000000000000 0.98243303432247 32.065 10 S 0.49553043440916 0.75000000000000 0.48243303432247 32.065 11 S 0.99553043440916 0.75000000000000 0.01756696567753 32.065 12 S 0.50446956559084 0.25000000000000 0.51756696567753 32.065 13 S 0.27517048735908 0.25000000000000 0.15120958005212 32.065 14 S 0.77517048735908 0.25000000000000 0.34879041994788 32.065 15 S 0.72482951264092 0.75000000000000 0.84879041994788 32.065 16 S 0.22482951264092 0.75000000000000 0.65120958005212 32.065 17 S 0.94516799409772 0.56349957865794 0.68477753546710 32.065 18 S 0.55483200590228 0.43650042134207 0.18477753546710 32.065 19 S 0.05483200590228 0.06349957865793 0.31522246453290 32.065 20 S 0.44516799409772 0.93650042134206 0.81522246453290 32.065 21 S 0.05483200590228 0.43650042134207 0.31522246453290 32.065 22 S 0.44516799409772 0.56349957865794 0.81522246453290 32.065 23 S 0.94516799409772 0.93650042134206 0.68477753546710 32.065 24 S 0.55483200590228 0.06349957865793 0.18477753546710 32.065 25 Ba 0.47849790702482 0.25000000000000 0.88758831299899 137.327 26 Ba 0.02150209297518 0.75000000000000 0.38758831299899 137.327 27 Ba 0.52150209297518 0.75000000000000 0.11241168700101 137.327 28 Ba 0.97849790702482 0.25000000000000 0.61241168700101 137.327 29 Ba 0.81833177180854 0.48079073402119 0.07541296033525 137.327 30 Ba 0.68166822819146 0.51920926597881 0.57541296033525 137.327 31 Ba 0.18166822819146 0.98079073402119 0.92458703966475 137.327 32 Ba 0.31833177180854 0.01920926597881 0.42458703966475 137.327 33 Ba 0.18166822819146 0.51920926597881 0.92458703966475 137.327 34 Ba 0.31833177180854 0.48079073402119 0.42458703966475 137.327 35 Ba 0.81833177180854 0.01920926597881 0.07541296033525 137.327 36 Ba 0.68166822819146 0.98079073402119 0.57541296033525 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.854673950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.899834559999995 0.000000000000000 c 0.000000000000000 0.000000000000000 17.004505800000000 Atomic positions (fractional): 1 Si 0.59786314006578 0.12500000000000 0.15323896298684 28.085 > 1 2 Si 0.59786314006578 0.62500000000000 0.15323896298684 28.085 > 1 3 Si 0.59786314006578 0.12500000000000 0.65323896298684 28.085 > 1 4 Si 0.59786314006578 0.62500000000000 0.65323896298684 28.085 > 1 5 Si 0.09786314006578 0.12500000000000 0.09676103701316 28.085 > 5 6 Si 0.09786314006578 0.62500000000000 0.09676103701316 28.085 > 5 7 Si 0.09786314006578 0.12500000000000 0.59676103701316 28.085 > 5 8 Si 0.09786314006578 0.62500000000000 0.59676103701316 28.085 > 5 9 Si 0.40213685993422 0.37500000000000 0.34676103701316 28.085 > 9 10 Si 0.40213685993422 0.87500000000000 0.34676103701316 28.085 > 9 11 Si 0.40213685993422 0.37500000000000 0.84676103701316 28.085 > 9 12 Si 0.40213685993422 0.87500000000000 0.84676103701316 28.085 > 9 13 Si 0.90213685993422 0.37500000000000 0.40323896298684 28.085 > 13 14 Si 0.90213685993422 0.87500000000000 0.40323896298684 28.085 > 13 15 Si 0.90213685993422 0.37500000000000 0.90323896298684 28.085 > 13 16 Si 0.90213685993422 0.87500000000000 0.90323896298684 28.085 > 13 17 S 0.23506013280844 0.12500000000000 0.34188064130703 32.065 > 17 18 S 0.23506013280844 0.62500000000000 0.34188064130703 32.065 > 17 19 S 0.23506013280844 0.12500000000000 0.84188064130703 32.065 > 17 20 S 0.23506013280844 0.62500000000000 0.84188064130703 32.065 > 17 21 S 0.26493986719156 0.37500000000000 0.09188064130703 32.065 > 21 22 S 0.26493986719156 0.87500000000000 0.09188064130703 32.065 > 21 23 S 0.26493986719156 0.37500000000000 0.59188064130703 32.065 > 21 24 S 0.26493986719156 0.87500000000000 0.59188064130703 32.065 > 21 25 S 0.76493986719156 0.37500000000000 0.15811935869297 32.065 > 25 26 S 0.76493986719156 0.87500000000000 0.15811935869297 32.065 > 25 27 S 0.76493986719156 0.37500000000000 0.65811935869297 32.065 > 25 28 S 0.76493986719156 0.87500000000000 0.65811935869297 32.065 > 25 29 S 0.73506013280844 0.12500000000000 0.40811935869297 32.065 > 29 30 S 0.73506013280844 0.62500000000000 0.40811935869297 32.065 > 29 31 S 0.73506013280844 0.12500000000000 0.90811935869297 32.065 > 29 32 S 0.73506013280844 0.62500000000000 0.90811935869297 32.065 > 29 33 S 0.00446956559084 0.12500000000000 0.49121651716123 32.065 > 33 34 S 0.00446956559084 0.62500000000000 0.49121651716123 32.065 > 33 35 S 0.00446956559084 0.12500000000000 0.99121651716123 32.065 > 33 36 S 0.00446956559084 0.62500000000000 0.99121651716123 32.065 > 33 37 S 0.49553043440916 0.37500000000000 0.24121651716123 32.065 > 37 38 S 0.49553043440916 0.87500000000000 0.24121651716123 32.065 > 37 39 S 0.49553043440916 0.37500000000000 0.74121651716123 32.065 > 37 40 S 0.49553043440916 0.87500000000000 0.74121651716123 32.065 > 37 41 S 0.99553043440916 0.37500000000000 0.00878348283877 32.065 > 41 42 S 0.99553043440916 0.87500000000000 0.00878348283877 32.065 > 41 43 S 0.99553043440916 0.37500000000000 0.50878348283877 32.065 > 41 44 S 0.99553043440916 0.87500000000000 0.50878348283877 32.065 > 41 45 S 0.50446956559084 0.12500000000000 0.25878348283877 32.065 > 45 46 S 0.50446956559084 0.62500000000000 0.25878348283877 32.065 > 45 47 S 0.50446956559084 0.12500000000000 0.75878348283877 32.065 > 45 48 S 0.50446956559084 0.62500000000000 0.75878348283877 32.065 > 45 49 S 0.27517048735908 0.12500000000000 0.07560479002606 32.065 > 49 50 S 0.27517048735908 0.62500000000000 0.07560479002606 32.065 > 49 51 S 0.27517048735908 0.12500000000000 0.57560479002606 32.065 > 49 52 S 0.27517048735908 0.62500000000000 0.57560479002606 32.065 > 49 53 S 0.77517048735908 0.12500000000000 0.17439520997394 32.065 > 53 54 S 0.77517048735908 0.62500000000000 0.17439520997394 32.065 > 53 55 S 0.77517048735908 0.12500000000000 0.67439520997394 32.065 > 53 56 S 0.77517048735908 0.62500000000000 0.67439520997394 32.065 > 53 57 S 0.72482951264092 0.37500000000000 0.42439520997394 32.065 > 57 58 S 0.72482951264092 0.87500000000000 0.42439520997394 32.065 > 57 59 S 0.72482951264092 0.37500000000000 0.92439520997394 32.065 > 57 60 S 0.72482951264092 0.87500000000000 0.92439520997394 32.065 > 57 61 S 0.22482951264092 0.37500000000000 0.32560479002606 32.065 > 61 62 S 0.22482951264092 0.87500000000000 0.32560479002606 32.065 > 61 63 S 0.22482951264092 0.37500000000000 0.82560479002606 32.065 > 61 64 S 0.22482951264092 0.87500000000000 0.82560479002606 32.065 > 61 65 S 0.94516799409772 0.28174978932897 0.34238876773355 32.065 > 65 66 S 0.94516799409772 0.78174978932897 0.34238876773355 32.065 > 65 67 S 0.94516799409772 0.28174978932897 0.84238876773355 32.065 > 65 68 S 0.94516799409772 0.78174978932897 0.84238876773355 32.065 > 65 69 S 0.55483200590228 0.21825021067103 0.09238876773355 32.065 > 69 70 S 0.55483200590228 0.71825021067103 0.09238876773355 32.065 > 69 71 S 0.55483200590228 0.21825021067103 0.59238876773355 32.065 > 69 72 S 0.55483200590228 0.71825021067103 0.59238876773355 32.065 > 69 73 S 0.05483200590228 0.03174978932897 0.15761123226645 32.065 > 73 74 S 0.05483200590228 0.53174978932897 0.15761123226645 32.065 > 73 75 S 0.05483200590228 0.03174978932897 0.65761123226645 32.065 > 73 76 S 0.05483200590228 0.53174978932897 0.65761123226645 32.065 > 73 77 S 0.44516799409772 0.46825021067103 0.40761123226645 32.065 > 77 78 S 0.44516799409772 0.96825021067103 0.40761123226645 32.065 > 77 79 S 0.44516799409772 0.46825021067103 0.90761123226645 32.065 > 77 80 S 0.44516799409772 0.96825021067103 0.90761123226645 32.065 > 77 81 S 0.05483200590228 0.21825021067103 0.15761123226645 32.065 > 81 82 S 0.05483200590228 0.71825021067103 0.15761123226645 32.065 > 81 83 S 0.05483200590228 0.21825021067103 0.65761123226645 32.065 > 81 84 S 0.05483200590228 0.71825021067103 0.65761123226645 32.065 > 81 85 S 0.44516799409772 0.28174978932897 0.40761123226645 32.065 > 85 86 S 0.44516799409772 0.78174978932897 0.40761123226645 32.065 > 85 87 S 0.44516799409772 0.28174978932897 0.90761123226645 32.065 > 85 88 S 0.44516799409772 0.78174978932897 0.90761123226645 32.065 > 85 89 S 0.94516799409772 0.46825021067103 0.34238876773355 32.065 > 89 90 S 0.94516799409772 0.96825021067103 0.34238876773355 32.065 > 89 91 S 0.94516799409772 0.46825021067103 0.84238876773355 32.065 > 89 92 S 0.94516799409772 0.96825021067103 0.84238876773355 32.065 > 89 93 S 0.55483200590228 0.03174978932897 0.09238876773355 32.065 > 93 94 S 0.55483200590228 0.53174978932897 0.09238876773355 32.065 > 93 95 S 0.55483200590228 0.03174978932897 0.59238876773355 32.065 > 93 96 S 0.55483200590228 0.53174978932897 0.59238876773355 32.065 > 93 97 Ba 0.47849790702482 0.12500000000000 0.44379415649949 137.327 > 97 98 Ba 0.47849790702482 0.62500000000000 0.44379415649949 137.327 > 97 99 Ba 0.47849790702482 0.12500000000000 0.94379415649949 137.327 > 97 100 Ba 0.47849790702482 0.62500000000000 0.94379415649949 137.327 > 97 101 Ba 0.02150209297518 0.37500000000000 0.19379415649949 137.327 > 101 102 Ba 0.02150209297518 0.87500000000000 0.19379415649949 137.327 > 101 103 Ba 0.02150209297518 0.37500000000000 0.69379415649949 137.327 > 101 104 Ba 0.02150209297518 0.87500000000000 0.69379415649949 137.327 > 101 105 Ba 0.52150209297518 0.37500000000000 0.05620584350051 137.327 > 105 106 Ba 0.52150209297518 0.87500000000000 0.05620584350051 137.327 > 105 107 Ba 0.52150209297518 0.37500000000000 0.55620584350051 137.327 > 105 108 Ba 0.52150209297518 0.87500000000000 0.55620584350051 137.327 > 105 109 Ba 0.97849790702482 0.12500000000000 0.30620584350051 137.327 > 109 110 Ba 0.97849790702482 0.62500000000000 0.30620584350051 137.327 > 109 111 Ba 0.97849790702482 0.12500000000000 0.80620584350051 137.327 > 109 112 Ba 0.97849790702482 0.62500000000000 0.80620584350051 137.327 > 109 113 Ba 0.81833177180854 0.24039536701060 0.03770648016762 137.327 > 113 114 Ba 0.81833177180854 0.74039536701060 0.03770648016762 137.327 > 113 115 Ba 0.81833177180854 0.24039536701060 0.53770648016762 137.327 > 113 116 Ba 0.81833177180854 0.74039536701060 0.53770648016762 137.327 > 113 117 Ba 0.68166822819146 0.25960463298940 0.28770648016762 137.327 > 117 118 Ba 0.68166822819146 0.75960463298940 0.28770648016762 137.327 > 117 119 Ba 0.68166822819146 0.25960463298940 0.78770648016762 137.327 > 117 120 Ba 0.68166822819146 0.75960463298940 0.78770648016762 137.327 > 117 121 Ba 0.18166822819146 0.49039536701060 0.46229351983238 137.327 > 121 122 Ba 0.18166822819146 0.99039536701060 0.46229351983238 137.327 > 121 123 Ba 0.18166822819146 0.49039536701060 0.96229351983238 137.327 > 121 124 Ba 0.18166822819146 0.99039536701060 0.96229351983238 137.327 > 121 125 Ba 0.31833177180854 0.00960463298940 0.21229351983238 137.327 > 125 126 Ba 0.31833177180854 0.50960463298940 0.21229351983238 137.327 > 125 127 Ba 0.31833177180854 0.00960463298940 0.71229351983238 137.327 > 125 128 Ba 0.31833177180854 0.50960463298940 0.71229351983238 137.327 > 125 129 Ba 0.18166822819146 0.25960463298940 0.46229351983238 137.327 > 129 130 Ba 0.18166822819146 0.75960463298940 0.46229351983238 137.327 > 129 131 Ba 0.18166822819146 0.25960463298940 0.96229351983238 137.327 > 129 132 Ba 0.18166822819146 0.75960463298940 0.96229351983238 137.327 > 129 133 Ba 0.31833177180854 0.24039536701060 0.21229351983238 137.327 > 133 134 Ba 0.31833177180854 0.74039536701060 0.21229351983238 137.327 > 133 135 Ba 0.31833177180854 0.24039536701060 0.71229351983238 137.327 > 133 136 Ba 0.31833177180854 0.74039536701060 0.71229351983238 137.327 > 133 137 Ba 0.81833177180854 0.00960463298940 0.03770648016762 137.327 > 137 138 Ba 0.81833177180854 0.50960463298940 0.03770648016762 137.327 > 137 139 Ba 0.81833177180854 0.00960463298940 0.53770648016762 137.327 > 137 140 Ba 0.81833177180854 0.50960463298940 0.53770648016762 137.327 > 137 141 Ba 0.68166822819146 0.49039536701060 0.28770648016762 137.327 > 141 142 Ba 0.68166822819146 0.99039536701060 0.28770648016762 137.327 > 141 143 Ba 0.68166822819146 0.49039536701060 0.78770648016762 137.327 > 141 144 Ba 0.68166822819146 0.99039536701060 0.78770648016762 137.327 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4732160 0.0000000 0.0000000 0.0000000 5.5258988 0.0000000 0.0000000 0.0000000 5.3847488 -------------------------- Born effective charges -------------------------- 1 Si 2.7107140 0.0000000 -0.1339375 0.0000000 2.9634230 0.0000000 -0.1422353 0.0000000 2.4816099 2 Si 2.7107140 0.0000000 0.1339375 0.0000000 2.9634230 0.0000000 0.1422353 0.0000000 2.4816099 3 Si 2.7107140 0.0000000 -0.1339375 0.0000000 2.9634230 0.0000000 -0.1422353 0.0000000 2.4816099 4 Si 2.7107140 0.0000000 0.1339375 0.0000000 2.9634230 0.0000000 0.1422353 0.0000000 2.4816099 5 S -2.6429447 0.0000000 0.0250106 0.0000000 -2.6706026 0.0000000 0.2457113 0.0000000 -2.5671483 6 S -2.6429447 0.0000000 -0.0250106 0.0000000 -2.6706026 0.0000000 -0.2457113 0.0000000 -2.5671483 7 S -2.6429447 0.0000000 0.0250106 0.0000000 -2.6706026 0.0000000 0.2457113 0.0000000 -2.5671483 8 S -2.6429447 0.0000000 -0.0250106 0.0000000 -2.6706026 0.0000000 -0.2457113 0.0000000 -2.5671483 9 S -1.7588181 0.0000000 -0.3276820 0.0000000 -1.8033590 0.0000000 -0.3673467 0.0000000 -2.2880597 10 S -1.7588181 0.0000000 0.3276820 0.0000000 -1.8033590 0.0000000 0.3673467 0.0000000 -2.2880597 11 S -1.7588181 0.0000000 -0.3276820 0.0000000 -1.8033590 0.0000000 -0.3673467 0.0000000 -2.2880597 12 S -1.7588181 0.0000000 0.3276820 0.0000000 -1.8033590 0.0000000 0.3673467 0.0000000 -2.2880597 13 S -2.5952628 0.0000000 0.1198972 0.0000000 -1.7555966 0.0000000 0.1172544 0.0000000 -1.8115040 14 S -2.5952628 0.0000000 -0.1198972 0.0000000 -1.7555966 0.0000000 -0.1172544 0.0000000 -1.8115040 15 S -2.5952628 0.0000000 0.1198972 0.0000000 -1.7555966 0.0000000 0.1172544 0.0000000 -1.8115040 16 S -2.5952628 0.0000000 -0.1198972 0.0000000 -1.7555966 0.0000000 -0.1172544 0.0000000 -1.8115040 17 S -1.7369240 0.2181942 0.0736110 0.2492828 -2.6521008 -0.4927154 0.0569672 -0.4408614 -1.8822625 18 S -1.7369240 0.2181942 -0.0736110 0.2492828 -2.6521008 0.4927154 -0.0569672 0.4408614 -1.8822625 19 S -1.7369240 -0.2181942 0.0736110 -0.2492828 -2.6521008 0.4927154 0.0569672 0.4408614 -1.8822625 20 S -1.7369240 -0.2181942 -0.0736110 -0.2492828 -2.6521008 -0.4927154 -0.0569672 -0.4408614 -1.8822625 21 S -1.7369240 0.2181942 0.0736110 0.2492828 -2.6521008 -0.4927154 0.0569672 -0.4408614 -1.8822625 22 S -1.7369240 0.2181942 -0.0736110 0.2492828 -2.6521008 0.4927154 -0.0569672 0.4408614 -1.8822625 23 S -1.7369240 -0.2181942 0.0736110 -0.2492828 -2.6521008 0.4927154 0.0569672 0.4408614 -1.8822625 24 S -1.7369240 -0.2181942 -0.0736110 -0.2492828 -2.6521008 -0.4927154 -0.0569672 -0.4408614 -1.8822625 25 Ba 2.9050459 0.0000000 -0.0281554 0.0000000 2.6812735 0.0000000 0.1767761 0.0000000 2.9452474 26 Ba 2.9050459 0.0000000 0.0281554 0.0000000 2.6812735 0.0000000 -0.1767761 0.0000000 2.9452474 27 Ba 2.9050459 0.0000000 -0.0281554 0.0000000 2.6812735 0.0000000 0.1767761 0.0000000 2.9452474 28 Ba 2.9050459 0.0000000 0.0281554 0.0000000 2.6812735 0.0000000 -0.1767761 0.0000000 2.9452474 29 Ba 2.4275568 0.1507509 -0.2817773 0.0707976 2.9445316 0.0007472 -0.2039095 -0.0133514 2.5021898 30 Ba 2.4275568 0.1507509 0.2817773 0.0707976 2.9445316 -0.0007472 0.2039095 0.0133514 2.5021898 31 Ba 2.4275568 -0.1507509 -0.2817773 -0.0707976 2.9445316 -0.0007472 -0.2039095 0.0133514 2.5021898 32 Ba 2.4275568 -0.1507509 0.2817773 -0.0707976 2.9445316 0.0007472 0.2039095 -0.0133514 2.5021898 33 Ba 2.4275568 0.1507509 -0.2817773 0.0707976 2.9445316 0.0007472 -0.2039095 -0.0133514 2.5021898 34 Ba 2.4275568 0.1507509 0.2817773 0.0707976 2.9445316 -0.0007472 0.2039095 0.0133514 2.5021898 35 Ba 2.4275568 -0.1507509 -0.2817773 -0.0707976 2.9445316 -0.0007472 -0.2039095 0.0133514 2.5021898 36 Ba 2.4275568 -0.1507509 0.2817773 -0.0707976 2.9445316 0.0007472 0.2039095 -0.0133514 2.5021898 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zxz) -0.00000001 (zxz) -0.00000001 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:34:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:34:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.854673950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.449917279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.502252900000000 Atomic positions (fractional): 1 Si 0.59786314006578 0.25000000000000 0.30647792597367 28.085 2 Si 0.09786314006578 0.25000000000000 0.19352207402633 28.085 3 Si 0.40213685993422 0.75000000000000 0.69352207402633 28.085 4 Si 0.90213685993422 0.75000000000000 0.80647792597367 28.085 5 S 0.23506013280844 0.25000000000000 0.68376128261406 32.065 6 S 0.26493986719156 0.75000000000000 0.18376128261406 32.065 7 S 0.76493986719156 0.75000000000000 0.31623871738594 32.065 8 S 0.73506013280844 0.25000000000000 0.81623871738594 32.065 9 S 0.00446956559084 0.25000000000000 0.98243303432247 32.065 10 S 0.49553043440916 0.75000000000000 0.48243303432247 32.065 11 S 0.99553043440916 0.75000000000000 0.01756696567753 32.065 12 S 0.50446956559084 0.25000000000000 0.51756696567753 32.065 13 S 0.27517048735908 0.25000000000000 0.15120958005212 32.065 14 S 0.77517048735908 0.25000000000000 0.34879041994788 32.065 15 S 0.72482951264092 0.75000000000000 0.84879041994788 32.065 16 S 0.22482951264092 0.75000000000000 0.65120958005212 32.065 17 S 0.94516799409772 0.56349957865794 0.68477753546710 32.065 18 S 0.55483200590228 0.43650042134207 0.18477753546710 32.065 19 S 0.05483200590228 0.06349957865793 0.31522246453290 32.065 20 S 0.44516799409772 0.93650042134206 0.81522246453290 32.065 21 S 0.05483200590228 0.43650042134207 0.31522246453290 32.065 22 S 0.44516799409772 0.56349957865794 0.81522246453290 32.065 23 S 0.94516799409772 0.93650042134206 0.68477753546710 32.065 24 S 0.55483200590228 0.06349957865793 0.18477753546710 32.065 25 Ba 0.47849790702482 0.25000000000000 0.88758831299899 137.327 26 Ba 0.02150209297518 0.75000000000000 0.38758831299899 137.327 27 Ba 0.52150209297518 0.75000000000000 0.11241168700101 137.327 28 Ba 0.97849790702482 0.25000000000000 0.61241168700101 137.327 29 Ba 0.81833177180854 0.48079073402119 0.07541296033525 137.327 30 Ba 0.68166822819146 0.51920926597881 0.57541296033525 137.327 31 Ba 0.18166822819146 0.98079073402119 0.92458703966475 137.327 32 Ba 0.31833177180854 0.01920926597881 0.42458703966475 137.327 33 Ba 0.18166822819146 0.51920926597881 0.92458703966475 137.327 34 Ba 0.31833177180854 0.48079073402119 0.42458703966475 137.327 35 Ba 0.81833177180854 0.01920926597881 0.07541296033525 137.327 36 Ba 0.68166822819146 0.98079073402119 0.57541296033525 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.854673950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.899834559999995 0.000000000000000 c 0.000000000000000 0.000000000000000 17.004505800000000 Atomic positions (fractional): 1 Si 0.59786314006578 0.12500000000000 0.15323896298684 28.085 > 1 2 Si 0.59786314006578 0.62500000000000 0.15323896298684 28.085 > 1 3 Si 0.59786314006578 0.12500000000000 0.65323896298684 28.085 > 1 4 Si 0.59786314006578 0.62500000000000 0.65323896298684 28.085 > 1 5 Si 0.09786314006578 0.12500000000000 0.09676103701316 28.085 > 5 6 Si 0.09786314006578 0.62500000000000 0.09676103701316 28.085 > 5 7 Si 0.09786314006578 0.12500000000000 0.59676103701316 28.085 > 5 8 Si 0.09786314006578 0.62500000000000 0.59676103701316 28.085 > 5 9 Si 0.40213685993422 0.37500000000000 0.34676103701316 28.085 > 9 10 Si 0.40213685993422 0.87500000000000 0.34676103701316 28.085 > 9 11 Si 0.40213685993422 0.37500000000000 0.84676103701316 28.085 > 9 12 Si 0.40213685993422 0.87500000000000 0.84676103701316 28.085 > 9 13 Si 0.90213685993422 0.37500000000000 0.40323896298684 28.085 > 13 14 Si 0.90213685993422 0.87500000000000 0.40323896298684 28.085 > 13 15 Si 0.90213685993422 0.37500000000000 0.90323896298684 28.085 > 13 16 Si 0.90213685993422 0.87500000000000 0.90323896298684 28.085 > 13 17 S 0.23506013280844 0.12500000000000 0.34188064130703 32.065 > 17 18 S 0.23506013280844 0.62500000000000 0.34188064130703 32.065 > 17 19 S 0.23506013280844 0.12500000000000 0.84188064130703 32.065 > 17 20 S 0.23506013280844 0.62500000000000 0.84188064130703 32.065 > 17 21 S 0.26493986719156 0.37500000000000 0.09188064130703 32.065 > 21 22 S 0.26493986719156 0.87500000000000 0.09188064130703 32.065 > 21 23 S 0.26493986719156 0.37500000000000 0.59188064130703 32.065 > 21 24 S 0.26493986719156 0.87500000000000 0.59188064130703 32.065 > 21 25 S 0.76493986719156 0.37500000000000 0.15811935869297 32.065 > 25 26 S 0.76493986719156 0.87500000000000 0.15811935869297 32.065 > 25 27 S 0.76493986719156 0.37500000000000 0.65811935869297 32.065 > 25 28 S 0.76493986719156 0.87500000000000 0.65811935869297 32.065 > 25 29 S 0.73506013280844 0.12500000000000 0.40811935869297 32.065 > 29 30 S 0.73506013280844 0.62500000000000 0.40811935869297 32.065 > 29 31 S 0.73506013280844 0.12500000000000 0.90811935869297 32.065 > 29 32 S 0.73506013280844 0.62500000000000 0.90811935869297 32.065 > 29 33 S 0.00446956559084 0.12500000000000 0.49121651716123 32.065 > 33 34 S 0.00446956559084 0.62500000000000 0.49121651716123 32.065 > 33 35 S 0.00446956559084 0.12500000000000 0.99121651716123 32.065 > 33 36 S 0.00446956559084 0.62500000000000 0.99121651716123 32.065 > 33 37 S 0.49553043440916 0.37500000000000 0.24121651716123 32.065 > 37 38 S 0.49553043440916 0.87500000000000 0.24121651716123 32.065 > 37 39 S 0.49553043440916 0.37500000000000 0.74121651716123 32.065 > 37 40 S 0.49553043440916 0.87500000000000 0.74121651716123 32.065 > 37 41 S 0.99553043440916 0.37500000000000 0.00878348283877 32.065 > 41 42 S 0.99553043440916 0.87500000000000 0.00878348283877 32.065 > 41 43 S 0.99553043440916 0.37500000000000 0.50878348283877 32.065 > 41 44 S 0.99553043440916 0.87500000000000 0.50878348283877 32.065 > 41 45 S 0.50446956559084 0.12500000000000 0.25878348283877 32.065 > 45 46 S 0.50446956559084 0.62500000000000 0.25878348283877 32.065 > 45 47 S 0.50446956559084 0.12500000000000 0.75878348283877 32.065 > 45 48 S 0.50446956559084 0.62500000000000 0.75878348283877 32.065 > 45 49 S 0.27517048735908 0.12500000000000 0.07560479002606 32.065 > 49 50 S 0.27517048735908 0.62500000000000 0.07560479002606 32.065 > 49 51 S 0.27517048735908 0.12500000000000 0.57560479002606 32.065 > 49 52 S 0.27517048735908 0.62500000000000 0.57560479002606 32.065 > 49 53 S 0.77517048735908 0.12500000000000 0.17439520997394 32.065 > 53 54 S 0.77517048735908 0.62500000000000 0.17439520997394 32.065 > 53 55 S 0.77517048735908 0.12500000000000 0.67439520997394 32.065 > 53 56 S 0.77517048735908 0.62500000000000 0.67439520997394 32.065 > 53 57 S 0.72482951264092 0.37500000000000 0.42439520997394 32.065 > 57 58 S 0.72482951264092 0.87500000000000 0.42439520997394 32.065 > 57 59 S 0.72482951264092 0.37500000000000 0.92439520997394 32.065 > 57 60 S 0.72482951264092 0.87500000000000 0.92439520997394 32.065 > 57 61 S 0.22482951264092 0.37500000000000 0.32560479002606 32.065 > 61 62 S 0.22482951264092 0.87500000000000 0.32560479002606 32.065 > 61 63 S 0.22482951264092 0.37500000000000 0.82560479002606 32.065 > 61 64 S 0.22482951264092 0.87500000000000 0.82560479002606 32.065 > 61 65 S 0.94516799409772 0.28174978932897 0.34238876773355 32.065 > 65 66 S 0.94516799409772 0.78174978932897 0.34238876773355 32.065 > 65 67 S 0.94516799409772 0.28174978932897 0.84238876773355 32.065 > 65 68 S 0.94516799409772 0.78174978932897 0.84238876773355 32.065 > 65 69 S 0.55483200590228 0.21825021067103 0.09238876773355 32.065 > 69 70 S 0.55483200590228 0.71825021067103 0.09238876773355 32.065 > 69 71 S 0.55483200590228 0.21825021067103 0.59238876773355 32.065 > 69 72 S 0.55483200590228 0.71825021067103 0.59238876773355 32.065 > 69 73 S 0.05483200590228 0.03174978932897 0.15761123226645 32.065 > 73 74 S 0.05483200590228 0.53174978932897 0.15761123226645 32.065 > 73 75 S 0.05483200590228 0.03174978932897 0.65761123226645 32.065 > 73 76 S 0.05483200590228 0.53174978932897 0.65761123226645 32.065 > 73 77 S 0.44516799409772 0.46825021067103 0.40761123226645 32.065 > 77 78 S 0.44516799409772 0.96825021067103 0.40761123226645 32.065 > 77 79 S 0.44516799409772 0.46825021067103 0.90761123226645 32.065 > 77 80 S 0.44516799409772 0.96825021067103 0.90761123226645 32.065 > 77 81 S 0.05483200590228 0.21825021067103 0.15761123226645 32.065 > 81 82 S 0.05483200590228 0.71825021067103 0.15761123226645 32.065 > 81 83 S 0.05483200590228 0.21825021067103 0.65761123226645 32.065 > 81 84 S 0.05483200590228 0.71825021067103 0.65761123226645 32.065 > 81 85 S 0.44516799409772 0.28174978932897 0.40761123226645 32.065 > 85 86 S 0.44516799409772 0.78174978932897 0.40761123226645 32.065 > 85 87 S 0.44516799409772 0.28174978932897 0.90761123226645 32.065 > 85 88 S 0.44516799409772 0.78174978932897 0.90761123226645 32.065 > 85 89 S 0.94516799409772 0.46825021067103 0.34238876773355 32.065 > 89 90 S 0.94516799409772 0.96825021067103 0.34238876773355 32.065 > 89 91 S 0.94516799409772 0.46825021067103 0.84238876773355 32.065 > 89 92 S 0.94516799409772 0.96825021067103 0.84238876773355 32.065 > 89 93 S 0.55483200590228 0.03174978932897 0.09238876773355 32.065 > 93 94 S 0.55483200590228 0.53174978932897 0.09238876773355 32.065 > 93 95 S 0.55483200590228 0.03174978932897 0.59238876773355 32.065 > 93 96 S 0.55483200590228 0.53174978932897 0.59238876773355 32.065 > 93 97 Ba 0.47849790702482 0.12500000000000 0.44379415649949 137.327 > 97 98 Ba 0.47849790702482 0.62500000000000 0.44379415649949 137.327 > 97 99 Ba 0.47849790702482 0.12500000000000 0.94379415649949 137.327 > 97 100 Ba 0.47849790702482 0.62500000000000 0.94379415649949 137.327 > 97 101 Ba 0.02150209297518 0.37500000000000 0.19379415649949 137.327 > 101 102 Ba 0.02150209297518 0.87500000000000 0.19379415649949 137.327 > 101 103 Ba 0.02150209297518 0.37500000000000 0.69379415649949 137.327 > 101 104 Ba 0.02150209297518 0.87500000000000 0.69379415649949 137.327 > 101 105 Ba 0.52150209297518 0.37500000000000 0.05620584350051 137.327 > 105 106 Ba 0.52150209297518 0.87500000000000 0.05620584350051 137.327 > 105 107 Ba 0.52150209297518 0.37500000000000 0.55620584350051 137.327 > 105 108 Ba 0.52150209297518 0.87500000000000 0.55620584350051 137.327 > 105 109 Ba 0.97849790702482 0.12500000000000 0.30620584350051 137.327 > 109 110 Ba 0.97849790702482 0.62500000000000 0.30620584350051 137.327 > 109 111 Ba 0.97849790702482 0.12500000000000 0.80620584350051 137.327 > 109 112 Ba 0.97849790702482 0.62500000000000 0.80620584350051 137.327 > 109 113 Ba 0.81833177180854 0.24039536701060 0.03770648016762 137.327 > 113 114 Ba 0.81833177180854 0.74039536701060 0.03770648016762 137.327 > 113 115 Ba 0.81833177180854 0.24039536701060 0.53770648016762 137.327 > 113 116 Ba 0.81833177180854 0.74039536701060 0.53770648016762 137.327 > 113 117 Ba 0.68166822819146 0.25960463298940 0.28770648016762 137.327 > 117 118 Ba 0.68166822819146 0.75960463298940 0.28770648016762 137.327 > 117 119 Ba 0.68166822819146 0.25960463298940 0.78770648016762 137.327 > 117 120 Ba 0.68166822819146 0.75960463298940 0.78770648016762 137.327 > 117 121 Ba 0.18166822819146 0.49039536701060 0.46229351983238 137.327 > 121 122 Ba 0.18166822819146 0.99039536701060 0.46229351983238 137.327 > 121 123 Ba 0.18166822819146 0.49039536701060 0.96229351983238 137.327 > 121 124 Ba 0.18166822819146 0.99039536701060 0.96229351983238 137.327 > 121 125 Ba 0.31833177180854 0.00960463298940 0.21229351983238 137.327 > 125 126 Ba 0.31833177180854 0.50960463298940 0.21229351983238 137.327 > 125 127 Ba 0.31833177180854 0.00960463298940 0.71229351983238 137.327 > 125 128 Ba 0.31833177180854 0.50960463298940 0.71229351983238 137.327 > 125 129 Ba 0.18166822819146 0.25960463298940 0.46229351983238 137.327 > 129 130 Ba 0.18166822819146 0.75960463298940 0.46229351983238 137.327 > 129 131 Ba 0.18166822819146 0.25960463298940 0.96229351983238 137.327 > 129 132 Ba 0.18166822819146 0.75960463298940 0.96229351983238 137.327 > 129 133 Ba 0.31833177180854 0.24039536701060 0.21229351983238 137.327 > 133 134 Ba 0.31833177180854 0.74039536701060 0.21229351983238 137.327 > 133 135 Ba 0.31833177180854 0.24039536701060 0.71229351983238 137.327 > 133 136 Ba 0.31833177180854 0.74039536701060 0.71229351983238 137.327 > 133 137 Ba 0.81833177180854 0.00960463298940 0.03770648016762 137.327 > 137 138 Ba 0.81833177180854 0.50960463298940 0.03770648016762 137.327 > 137 139 Ba 0.81833177180854 0.00960463298940 0.53770648016762 137.327 > 137 140 Ba 0.81833177180854 0.50960463298940 0.53770648016762 137.327 > 137 141 Ba 0.68166822819146 0.49039536701060 0.28770648016762 137.327 > 141 142 Ba 0.68166822819146 0.99039536701060 0.28770648016762 137.327 > 141 143 Ba 0.68166822819146 0.49039536701060 0.78770648016762 137.327 > 141 144 Ba 0.68166822819146 0.99039536701060 0.78770648016762 137.327 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4732160 0.0000000 0.0000000 0.0000000 5.5258988 0.0000000 0.0000000 0.0000000 5.3847488 -------------------------- Born effective charges -------------------------- 1 Si 2.7107140 0.0000000 -0.1339375 0.0000000 2.9634230 0.0000000 -0.1422353 0.0000000 2.4816099 2 Si 2.7107140 0.0000000 0.1339375 0.0000000 2.9634230 0.0000000 0.1422353 0.0000000 2.4816099 3 Si 2.7107140 0.0000000 -0.1339375 0.0000000 2.9634230 0.0000000 -0.1422353 0.0000000 2.4816099 4 Si 2.7107140 0.0000000 0.1339375 0.0000000 2.9634230 0.0000000 0.1422353 0.0000000 2.4816099 5 S -2.6429447 0.0000000 0.0250106 0.0000000 -2.6706026 0.0000000 0.2457113 0.0000000 -2.5671483 6 S -2.6429447 0.0000000 -0.0250106 0.0000000 -2.6706026 0.0000000 -0.2457113 0.0000000 -2.5671483 7 S -2.6429447 0.0000000 0.0250106 0.0000000 -2.6706026 0.0000000 0.2457113 0.0000000 -2.5671483 8 S -2.6429447 0.0000000 -0.0250106 0.0000000 -2.6706026 0.0000000 -0.2457113 0.0000000 -2.5671483 9 S -1.7588181 0.0000000 -0.3276820 0.0000000 -1.8033590 0.0000000 -0.3673467 0.0000000 -2.2880597 10 S -1.7588181 0.0000000 0.3276820 0.0000000 -1.8033590 0.0000000 0.3673467 0.0000000 -2.2880597 11 S -1.7588181 0.0000000 -0.3276820 0.0000000 -1.8033590 0.0000000 -0.3673467 0.0000000 -2.2880597 12 S -1.7588181 0.0000000 0.3276820 0.0000000 -1.8033590 0.0000000 0.3673467 0.0000000 -2.2880597 13 S -2.5952628 0.0000000 0.1198972 0.0000000 -1.7555966 0.0000000 0.1172544 0.0000000 -1.8115040 14 S -2.5952628 0.0000000 -0.1198972 0.0000000 -1.7555966 0.0000000 -0.1172544 0.0000000 -1.8115040 15 S -2.5952628 0.0000000 0.1198972 0.0000000 -1.7555966 0.0000000 0.1172544 0.0000000 -1.8115040 16 S -2.5952628 0.0000000 -0.1198972 0.0000000 -1.7555966 0.0000000 -0.1172544 0.0000000 -1.8115040 17 S -1.7369240 0.2181942 0.0736110 0.2492828 -2.6521008 -0.4927154 0.0569672 -0.4408614 -1.8822625 18 S -1.7369240 0.2181942 -0.0736110 0.2492828 -2.6521008 0.4927154 -0.0569672 0.4408614 -1.8822625 19 S -1.7369240 -0.2181942 0.0736110 -0.2492828 -2.6521008 0.4927154 0.0569672 0.4408614 -1.8822625 20 S -1.7369240 -0.2181942 -0.0736110 -0.2492828 -2.6521008 -0.4927154 -0.0569672 -0.4408614 -1.8822625 21 S -1.7369240 0.2181942 0.0736110 0.2492828 -2.6521008 -0.4927154 0.0569672 -0.4408614 -1.8822625 22 S -1.7369240 0.2181942 -0.0736110 0.2492828 -2.6521008 0.4927154 -0.0569672 0.4408614 -1.8822625 23 S -1.7369240 -0.2181942 0.0736110 -0.2492828 -2.6521008 0.4927154 0.0569672 0.4408614 -1.8822625 24 S -1.7369240 -0.2181942 -0.0736110 -0.2492828 -2.6521008 -0.4927154 -0.0569672 -0.4408614 -1.8822625 25 Ba 2.9050459 0.0000000 -0.0281554 0.0000000 2.6812735 0.0000000 0.1767761 0.0000000 2.9452474 26 Ba 2.9050459 0.0000000 0.0281554 0.0000000 2.6812735 0.0000000 -0.1767761 0.0000000 2.9452474 27 Ba 2.9050459 0.0000000 -0.0281554 0.0000000 2.6812735 0.0000000 0.1767761 0.0000000 2.9452474 28 Ba 2.9050459 0.0000000 0.0281554 0.0000000 2.6812735 0.0000000 -0.1767761 0.0000000 2.9452474 29 Ba 2.4275568 0.1507509 -0.2817773 0.0707976 2.9445316 0.0007472 -0.2039095 -0.0133514 2.5021898 30 Ba 2.4275568 0.1507509 0.2817773 0.0707976 2.9445316 -0.0007472 0.2039095 0.0133514 2.5021898 31 Ba 2.4275568 -0.1507509 -0.2817773 -0.0707976 2.9445316 -0.0007472 -0.2039095 0.0133514 2.5021898 32 Ba 2.4275568 -0.1507509 0.2817773 -0.0707976 2.9445316 0.0007472 0.2039095 -0.0133514 2.5021898 33 Ba 2.4275568 0.1507509 -0.2817773 0.0707976 2.9445316 0.0007472 -0.2039095 -0.0133514 2.5021898 34 Ba 2.4275568 0.1507509 0.2817773 0.0707976 2.9445316 -0.0007472 0.2039095 0.0133514 2.5021898 35 Ba 2.4275568 -0.1507509 -0.2817773 -0.0707976 2.9445316 -0.0007472 -0.2039095 0.0133514 2.5021898 36 Ba 2.4275568 -0.1507509 0.2817773 -0.0707976 2.9445316 0.0007472 0.2039095 -0.0133514 2.5021898 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zxz) -0.00000001 (zxz) -0.00000001 (zzx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 6 ] 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: 0.42, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.633 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.908 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 6.033 ( 0.000 0.000 0.000) 0.000 6.039 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.263 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.214 ( 0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 7.288 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.371 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 7.526 ( 0.000 0.000 0.000) 0.000 7.544 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 7.759 ( 0.000 0.000 0.000) 0.000 12.203 ( 0.000 0.000 0.000) 0.000 12.268 ( 0.000 0.000 0.000) 0.000 12.277 ( 0.000 0.000 0.000) 0.000 12.320 ( 0.000 0.000 0.000) 0.000 15.312 ( 0.000 0.000 0.000) 0.000 15.323 ( 0.000 0.000 0.000) 0.000 15.528 ( 0.000 0.000 0.000) 0.000 15.876 ( 0.000 0.000 0.000) 0.000 15.885 ( 0.000 0.000 0.000) 0.000 15.947 ( 0.000 0.000 0.000) 0.000 16.108 ( 0.000 0.000 0.000) 0.000 16.118 ( 0.000 0.000 0.000) 0.000 16.157 ( 0.000 0.000 0.000) 0.000 16.187 ( 0.000 0.000 0.000) 0.000 16.529 ( 0.000 0.000 0.000) 0.000 16.573 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 21.422 0.000 0.000) 21.422 0.492 ( 22.501 0.000 0.000) 22.501 0.852 ( 38.826 0.000 0.000) 38.826 1.223 ( -12.157 0.000 0.000) 12.157 1.266 ( -12.900 0.000 0.000) 12.900 1.569 ( -0.146 0.000 0.000) 0.146 1.662 ( -5.240 0.000 0.000) 5.240 1.679 ( 5.522 0.000 0.000) 5.522 1.738 ( 1.025 0.000 0.000) 1.025 1.795 ( 0.676 0.000 0.000) 0.676 1.869 ( -4.755 0.000 0.000) 4.755 1.893 ( -0.718 0.000 0.000) 0.718 1.957 ( 1.095 0.000 0.000) 1.095 1.981 ( -0.262 0.000 0.000) 0.262 1.993 ( 1.313 0.000 0.000) 1.313 2.037 ( 3.551 0.000 0.000) 3.551 2.061 ( -6.639 0.000 0.000) 6.639 2.085 ( -4.886 0.000 0.000) 4.886 2.092 ( -0.219 0.000 0.000) 0.219 2.205 ( -0.740 0.000 0.000) 0.740 2.207 ( 5.557 0.000 0.000) 5.557 2.232 ( -3.046 0.000 0.000) 3.046 2.233 ( 0.350 0.000 0.000) 0.350 2.300 ( -10.484 0.000 0.000) 10.484 2.306 ( -1.194 0.000 0.000) 1.194 2.339 ( -0.510 0.000 0.000) 0.510 2.425 ( 1.597 0.000 0.000) 1.597 2.531 ( -4.897 0.000 0.000) 4.897 2.572 ( 12.290 0.000 0.000) 12.290 2.710 ( 2.773 0.000 0.000) 2.773 2.742 ( 0.932 0.000 0.000) 0.932 2.827 ( -1.851 0.000 0.000) 1.851 2.851 ( 1.318 0.000 0.000) 1.318 2.953 ( -1.126 0.000 0.000) 1.126 3.239 ( 3.753 0.000 0.000) 3.753 3.267 ( 3.745 0.000 0.000) 3.745 3.325 ( -3.400 0.000 0.000) 3.400 3.403 ( 6.123 0.000 0.000) 6.123 3.458 ( -2.777 0.000 0.000) 2.777 3.459 ( 0.962 0.000 0.000) 0.962 3.586 ( -5.212 0.000 0.000) 5.212 3.616 ( 2.339 0.000 0.000) 2.339 3.710 ( -0.916 0.000 0.000) 0.916 3.742 ( -6.179 0.000 0.000) 6.179 3.797 ( 1.624 0.000 0.000) 1.624 3.821 ( -0.219 0.000 0.000) 0.219 3.824 ( 0.543 0.000 0.000) 0.543 3.879 ( -1.741 0.000 0.000) 1.741 3.910 ( 0.799 0.000 0.000) 0.799 4.003 ( -2.169 0.000 0.000) 2.169 4.020 ( 4.419 0.000 0.000) 4.419 4.040 ( 0.221 0.000 0.000) 0.221 4.052 ( -0.065 0.000 0.000) 0.065 4.193 ( -2.997 0.000 0.000) 2.997 4.260 ( 5.579 0.000 0.000) 5.579 4.275 ( 2.628 0.000 0.000) 2.628 4.403 ( -2.252 0.000 0.000) 2.252 4.421 ( 6.349 0.000 0.000) 6.349 4.467 ( -2.022 0.000 0.000) 2.022 4.487 ( 2.724 0.000 0.000) 2.724 4.592 ( -2.642 0.000 0.000) 2.642 4.659 ( 0.810 0.000 0.000) 0.810 4.786 ( -2.376 0.000 0.000) 2.376 4.843 ( 1.560 0.000 0.000) 1.560 4.903 ( -0.550 0.000 0.000) 0.550 4.908 ( -8.732 0.000 0.000) 8.732 4.975 ( 0.811 0.000 0.000) 0.811 5.105 ( -5.395 0.000 0.000) 5.395 5.313 ( -0.345 0.000 0.000) 0.345 5.375 ( -3.515 0.000 0.000) 3.515 5.720 ( 5.451 0.000 0.000) 5.451 5.750 ( 7.783 0.000 0.000) 7.783 5.805 ( 2.628 0.000 0.000) 2.628 5.948 ( -2.857 0.000 0.000) 2.857 5.958 ( -5.029 0.000 0.000) 5.029 6.010 ( -2.908 0.000 0.000) 2.908 6.053 ( 0.417 0.000 0.000) 0.417 6.097 ( 0.462 0.000 0.000) 0.462 6.263 ( 3.463 0.000 0.000) 3.463 6.361 ( -1.158 0.000 0.000) 1.158 7.119 ( 1.350 0.000 0.000) 1.350 7.200 ( -1.335 0.000 0.000) 1.335 7.305 ( 1.486 0.000 0.000) 1.486 7.334 ( 1.107 0.000 0.000) 1.107 7.388 ( 1.517 0.000 0.000) 1.517 7.397 ( -0.487 0.000 0.000) 0.487 7.429 ( -2.723 0.000 0.000) 2.723 7.488 ( -2.640 0.000 0.000) 2.640 7.556 ( -0.033 0.000 0.000) 0.033 7.562 ( -0.240 0.000 0.000) 0.240 7.632 ( 2.620 0.000 0.000) 2.620 7.740 ( -1.789 0.000 0.000) 1.789 12.225 ( 0.368 0.000 0.000) 0.368 12.255 ( -0.924 0.000 0.000) 0.924 12.293 ( 1.308 0.000 0.000) 1.308 12.326 ( 0.207 0.000 0.000) 0.207 15.355 ( 2.824 0.000 0.000) 2.824 15.500 ( -2.561 0.000 0.000) 2.561 15.838 ( 1.365 0.000 0.000) 1.365 15.877 ( 0.033 0.000 0.000) 0.033 15.885 ( 0.038 0.000 0.000) 0.038 15.927 ( -1.692 0.000 0.000) 1.692 16.124 ( 1.494 0.000 0.000) 1.494 16.162 ( 0.404 0.000 0.000) 0.404 16.183 ( -0.374 0.000 0.000) 0.374 16.204 ( -1.513 0.000 0.000) 1.513 16.534 ( 0.438 0.000 0.000) 0.438 16.565 ( -0.704 0.000 0.000) 0.704 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -18.517 0.000 0.000) 18.517 0.890 ( 18.517 0.000 0.000) 18.517 0.931 ( -18.730 0.000 0.000) 18.730 0.931 ( 18.730 0.000 0.000) 18.730 1.581 ( -1.867 0.000 0.000) 1.867 1.581 ( 1.867 0.000 0.000) 1.867 1.585 ( -27.037 0.000 0.000) 27.037 1.585 ( 27.037 0.000 0.000) 27.037 1.778 ( -4.057 0.000 0.000) 4.057 1.778 ( 4.057 0.000 0.000) 4.057 1.815 ( -2.629 0.000 0.000) 2.629 1.815 ( 2.629 0.000 0.000) 2.629 1.939 ( -3.226 0.000 0.000) 3.226 1.939 ( 3.226 0.000 0.000) 3.226 1.978 ( -0.875 0.000 0.000) 0.875 1.978 ( 0.875 0.000 0.000) 0.875 2.044 ( -3.141 0.000 0.000) 3.141 2.044 ( 3.141 0.000 0.000) 3.141 2.137 ( -5.176 0.000 0.000) 5.176 2.137 ( 5.176 0.000 0.000) 5.176 2.207 ( -0.437 0.000 0.000) 0.437 2.207 ( 0.437 0.000 0.000) 0.437 2.266 ( -1.515 0.000 0.000) 1.515 2.266 ( 1.515 0.000 0.000) 1.515 2.306 ( -2.636 0.000 0.000) 2.636 2.306 ( 2.636 0.000 0.000) 2.636 2.455 ( -1.925 0.000 0.000) 1.925 2.455 ( 1.925 0.000 0.000) 1.925 2.776 ( -2.512 0.000 0.000) 2.512 2.776 ( 2.512 0.000 0.000) 2.512 2.778 ( -2.391 0.000 0.000) 2.391 2.778 ( 2.391 0.000 0.000) 2.391 2.877 ( -2.915 0.000 0.000) 2.915 2.877 ( 2.915 0.000 0.000) 2.915 3.289 ( -0.544 0.000 0.000) 0.544 3.289 ( 0.544 0.000 0.000) 0.544 3.367 ( -5.206 0.000 0.000) 5.206 3.367 ( 5.206 0.000 0.000) 5.206 3.481 ( -2.715 0.000 0.000) 2.715 3.481 ( 2.715 0.000 0.000) 2.715 3.571 ( -8.953 0.000 0.000) 8.953 3.571 ( 8.953 0.000 0.000) 8.953 3.675 ( -2.498 0.000 0.000) 2.498 3.675 ( 2.498 0.000 0.000) 2.498 3.824 ( -0.696 0.000 0.000) 0.696 3.824 ( 0.696 0.000 0.000) 0.696 3.837 ( -1.719 0.000 0.000) 1.719 3.837 ( 1.719 0.000 0.000) 1.719 3.951 ( -2.559 0.000 0.000) 2.559 3.951 ( 2.559 0.000 0.000) 2.559 4.047 ( -0.376 0.000 0.000) 0.376 4.047 ( 0.376 0.000 0.000) 0.376 4.115 ( -4.261 0.000 0.000) 4.261 4.115 ( 4.261 0.000 0.000) 4.261 4.342 ( -3.338 0.000 0.000) 3.338 4.342 ( 3.338 0.000 0.000) 3.338 4.387 ( -5.474 0.000 0.000) 5.474 4.387 ( 5.474 0.000 0.000) 5.474 4.528 ( -3.381 0.000 0.000) 3.381 4.528 ( 3.381 0.000 0.000) 3.381 4.621 ( -7.518 0.000 0.000) 7.518 4.621 ( 7.518 0.000 0.000) 7.518 4.752 ( -1.388 0.000 0.000) 1.388 4.752 ( 1.388 0.000 0.000) 1.388 4.880 ( -1.614 0.000 0.000) 1.614 4.880 ( 1.614 0.000 0.000) 1.614 5.011 ( -3.007 0.000 0.000) 3.007 5.011 ( 3.007 0.000 0.000) 3.007 5.320 ( -1.342 0.000 0.000) 1.342 5.320 ( 1.342 0.000 0.000) 1.342 5.841 ( -5.805 0.000 0.000) 5.805 5.841 ( 5.805 0.000 0.000) 5.805 5.875 ( -3.722 0.000 0.000) 3.722 5.875 ( 3.722 0.000 0.000) 3.722 5.910 ( -6.531 0.000 0.000) 6.531 5.910 ( 6.531 0.000 0.000) 6.531 6.081 ( -1.658 0.000 0.000) 1.658 6.081 ( 1.658 0.000 0.000) 1.658 6.326 ( -2.254 0.000 0.000) 2.254 6.326 ( 2.254 0.000 0.000) 2.254 7.160 ( -2.267 0.000 0.000) 2.267 7.160 ( 2.267 0.000 0.000) 2.267 7.342 ( -1.416 0.000 0.000) 1.416 7.342 ( 1.416 0.000 0.000) 1.416 7.385 ( -0.071 0.000 0.000) 0.071 7.385 ( 0.071 0.000 0.000) 0.071 7.432 ( -2.540 0.000 0.000) 2.540 7.432 ( 2.540 0.000 0.000) 2.540 7.558 ( -0.165 0.000 0.000) 0.165 7.558 ( 0.165 0.000 0.000) 0.165 7.690 ( -2.733 0.000 0.000) 2.733 7.690 ( 2.733 0.000 0.000) 2.733 12.236 ( -0.745 0.000 0.000) 0.745 12.236 ( 0.745 0.000 0.000) 0.745 12.319 ( -0.905 0.000 0.000) 0.905 12.319 ( 0.905 0.000 0.000) 0.905 15.429 ( -3.810 0.000 0.000) 3.810 15.429 ( 3.810 0.000 0.000) 3.810 15.871 ( -1.143 0.000 0.000) 1.143 15.871 ( 1.143 0.000 0.000) 1.143 15.891 ( -0.990 0.000 0.000) 0.990 15.891 ( 0.990 0.000 0.000) 0.990 16.164 ( -2.098 0.000 0.000) 2.098 16.164 ( 2.098 0.000 0.000) 2.098 16.173 ( -0.540 0.000 0.000) 0.540 16.173 ( 0.540 0.000 0.000) 0.540 16.547 ( -0.825 0.000 0.000) 0.825 16.547 ( 0.825 0.000 0.000) 0.825 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 22.436 0.000) 22.436 0.482 ( 0.000 22.455 0.000) 22.455 0.994 ( 0.000 42.337 0.000) 42.337 1.391 ( 0.000 3.220 0.000) 3.220 1.461 ( 0.000 -1.797 0.000) 1.797 1.565 ( 0.000 -0.719 0.000) 0.719 1.658 ( 0.000 -4.710 0.000) 4.710 1.676 ( 0.000 -0.829 0.000) 0.829 1.686 ( 0.000 6.453 0.000) 6.453 1.762 ( 0.000 -10.490 0.000) 10.490 1.824 ( 0.000 1.825 0.000) 1.825 1.872 ( 0.000 -1.344 0.000) 1.344 1.941 ( 0.000 -1.877 0.000) 1.877 2.007 ( 0.000 5.803 0.000) 5.803 2.039 ( 0.000 2.864 0.000) 2.864 2.050 ( 0.000 -2.843 0.000) 2.843 2.056 ( 0.000 -0.813 0.000) 0.813 2.134 ( 0.000 -3.188 0.000) 3.188 2.172 ( 0.000 2.106 0.000) 2.106 2.195 ( 0.000 7.904 0.000) 7.904 2.232 ( 0.000 6.151 0.000) 6.151 2.307 ( 0.000 1.896 0.000) 1.896 2.318 ( 0.000 0.091 0.000) 0.091 2.342 ( 0.000 2.431 0.000) 2.431 2.347 ( 0.000 1.357 0.000) 1.357 2.417 ( 0.000 3.423 0.000) 3.423 2.433 ( 0.000 -1.153 0.000) 1.153 2.523 ( 0.000 9.019 0.000) 9.019 2.525 ( 0.000 0.168 0.000) 0.168 2.711 ( 0.000 -3.436 0.000) 3.436 2.777 ( 0.000 -1.277 0.000) 1.277 2.799 ( 0.000 -4.274 0.000) 4.274 2.841 ( 0.000 1.133 0.000) 1.133 2.972 ( 0.000 7.581 0.000) 7.581 3.119 ( 0.000 -3.609 0.000) 3.609 3.186 ( 0.000 -7.672 0.000) 7.672 3.312 ( 0.000 -7.537 0.000) 7.537 3.360 ( 0.000 -4.824 0.000) 4.824 3.362 ( 0.000 2.087 0.000) 2.087 3.369 ( 0.000 8.406 0.000) 8.406 3.540 ( 0.000 3.667 0.000) 3.667 3.681 ( 0.000 1.718 0.000) 1.718 3.710 ( 0.000 -5.365 0.000) 5.365 3.734 ( 0.000 2.101 0.000) 2.101 3.742 ( 0.000 2.874 0.000) 2.874 3.780 ( 0.000 -1.781 0.000) 1.781 3.804 ( 0.000 -0.801 0.000) 0.801 3.871 ( 0.000 2.079 0.000) 2.079 3.882 ( 0.000 -3.172 0.000) 3.172 3.897 ( 0.000 -0.605 0.000) 0.605 3.951 ( 0.000 -0.250 0.000) 0.250 4.139 ( 0.000 -6.377 0.000) 6.377 4.210 ( 0.000 1.299 0.000) 1.299 4.226 ( 0.000 -1.465 0.000) 1.465 4.276 ( 0.000 11.608 0.000) 11.608 4.290 ( 0.000 -0.232 0.000) 0.232 4.402 ( 0.000 -4.835 0.000) 4.835 4.501 ( 0.000 4.561 0.000) 4.561 4.533 ( 0.000 4.153 0.000) 4.153 4.549 ( 0.000 1.043 0.000) 1.043 4.566 ( 0.000 1.210 0.000) 1.210 4.616 ( 0.000 -1.223 0.000) 1.223 4.630 ( 0.000 -0.744 0.000) 0.744 4.752 ( 0.000 -5.535 0.000) 5.535 4.889 ( 0.000 -6.902 0.000) 6.902 4.967 ( 0.000 -4.188 0.000) 4.188 5.239 ( 0.000 5.689 0.000) 5.689 5.340 ( 0.000 1.860 0.000) 1.860 5.458 ( 0.000 2.420 0.000) 2.420 5.538 ( 0.000 -0.969 0.000) 0.969 5.627 ( 0.000 -1.805 0.000) 1.805 5.652 ( 0.000 1.175 0.000) 1.175 5.763 ( 0.000 -1.148 0.000) 1.148 5.980 ( 0.000 0.199 0.000) 0.199 6.020 ( 0.000 -3.748 0.000) 3.748 6.030 ( 0.000 -0.564 0.000) 0.564 6.068 ( 0.000 1.016 0.000) 1.016 6.129 ( 0.000 -4.310 0.000) 4.310 6.209 ( 0.000 -0.749 0.000) 0.749 6.247 ( 0.000 -1.522 0.000) 1.522 7.123 ( 0.000 1.498 0.000) 1.498 7.218 ( 0.000 0.332 0.000) 0.332 7.229 ( 0.000 0.113 0.000) 0.113 7.259 ( 0.000 -2.464 0.000) 2.464 7.356 ( 0.000 3.150 0.000) 3.150 7.420 ( 0.000 1.507 0.000) 1.507 7.454 ( 0.000 -3.483 0.000) 3.483 7.475 ( 0.000 2.604 0.000) 2.604 7.531 ( 0.000 -1.177 0.000) 1.177 7.585 ( 0.000 -0.853 0.000) 0.853 7.604 ( 0.000 1.511 0.000) 1.511 7.730 ( 0.000 -2.729 0.000) 2.729 12.213 ( 0.000 0.891 0.000) 0.891 12.273 ( 0.000 -0.384 0.000) 0.384 12.276 ( 0.000 0.734 0.000) 0.734 12.317 ( 0.000 -0.287 0.000) 0.287 15.305 ( 0.000 -0.616 0.000) 0.616 15.314 ( 0.000 -0.784 0.000) 0.784 15.527 ( 0.000 0.144 0.000) 0.144 15.789 ( 0.000 -8.229 0.000) 8.229 15.889 ( 0.000 0.521 0.000) 0.521 15.896 ( 0.000 0.075 0.000) 0.075 16.059 ( 0.000 -4.376 0.000) 4.376 16.060 ( 0.000 -3.783 0.000) 3.783 16.355 ( 0.000 10.762 0.000) 10.762 16.611 ( 0.000 2.614 0.000) 2.614 16.613 ( 0.000 6.589 0.000) 6.589 16.914 ( 0.000 -1.185 0.000) 1.185 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 14.020 15.342 0.000) 20.784 0.747 ( 17.399 14.726 0.000) 22.794 1.209 ( 12.003 19.445 0.000) 22.851 1.303 ( -2.807 14.474 0.000) 14.744 1.367 ( -8.748 6.169 0.000) 10.704 1.581 ( 2.574 1.221 0.000) 2.849 1.588 ( -4.880 -5.170 0.000) 7.110 1.677 ( 2.621 -4.184 0.000) 4.937 1.704 ( -0.464 -7.185 0.000) 7.200 1.752 ( 3.551 3.220 0.000) 4.793 1.883 ( -2.790 -2.365 0.000) 3.658 1.915 ( 0.754 0.371 0.000) 0.840 1.926 ( 3.194 0.865 0.000) 3.309 1.940 ( -4.235 0.332 0.000) 4.248 2.007 ( -0.759 1.617 0.000) 1.786 2.050 ( -2.632 -1.430 0.000) 2.995 2.069 ( 1.673 1.622 0.000) 2.330 2.077 ( -6.316 2.280 0.000) 6.715 2.167 ( 0.587 4.978 0.000) 5.012 2.188 ( 0.840 -1.990 0.000) 2.160 2.269 ( -2.768 4.770 0.000) 5.514 2.273 ( 0.967 -0.790 0.000) 1.249 2.310 ( 0.069 8.868 0.000) 8.868 2.311 ( -0.760 2.489 0.000) 2.602 2.363 ( 0.538 1.791 0.000) 1.870 2.388 ( -2.494 4.520 0.000) 5.163 2.514 ( -0.534 7.305 0.000) 7.324 2.544 ( -4.097 2.439 0.000) 4.768 2.566 ( 9.278 0.664 0.000) 9.302 2.665 ( -1.088 -3.325 0.000) 3.498 2.730 ( 1.210 -2.405 0.000) 2.693 2.785 ( -1.463 -3.027 0.000) 3.362 2.857 ( 1.493 1.060 0.000) 1.831 2.966 ( -1.665 1.329 0.000) 2.130 3.152 ( 2.253 -4.083 0.000) 4.663 3.178 ( -1.346 -10.760 0.000) 10.844 3.327 ( -0.702 2.282 0.000) 2.388 3.364 ( -0.381 -5.405 0.000) 5.419 3.442 ( 7.677 -9.793 0.000) 12.443 3.477 ( 6.790 5.684 0.000) 8.855 3.539 ( 0.896 4.335 0.000) 4.426 3.619 ( -4.262 1.009 0.000) 4.379 3.718 ( -1.580 0.980 0.000) 1.860 3.743 ( 1.016 -4.543 0.000) 4.655 3.749 ( -1.486 1.345 0.000) 2.004 3.779 ( -2.231 -0.846 0.000) 2.386 3.796 ( 2.180 -1.666 0.000) 2.743 3.861 ( -1.231 -0.243 0.000) 1.255 3.866 ( -0.141 2.495 0.000) 2.499 3.890 ( -0.871 -2.439 0.000) 2.589 3.983 ( 2.492 -1.432 0.000) 2.874 4.100 ( -2.908 -5.408 0.000) 6.140 4.260 ( 2.679 0.525 0.000) 2.730 4.276 ( 5.541 1.550 0.000) 5.753 4.285 ( 0.467 11.516 0.000) 11.525 4.320 ( 1.712 2.582 0.000) 3.098 4.434 ( 4.764 -2.716 0.000) 5.484 4.464 ( -3.269 3.845 0.000) 5.047 4.517 ( -1.129 4.320 0.000) 4.465 4.517 ( -0.841 4.317 0.000) 4.398 4.582 ( -2.215 -0.731 0.000) 2.332 4.642 ( 0.343 -1.388 0.000) 1.430 4.647 ( 3.723 -3.874 0.000) 5.373 4.772 ( 2.164 -5.422 0.000) 5.838 4.868 ( -6.353 -3.972 0.000) 7.492 4.913 ( 0.431 -5.232 0.000) 5.250 5.102 ( -10.296 2.102 0.000) 10.509 5.175 ( -16.428 7.661 0.000) 18.126 5.367 ( -0.110 5.012 0.000) 5.013 5.420 ( -2.494 3.706 0.000) 4.467 5.694 ( 4.871 -2.509 0.000) 5.479 5.764 ( 4.668 -1.055 0.000) 4.786 5.772 ( 4.686 -0.579 0.000) 4.721 5.946 ( -2.765 0.108 0.000) 2.767 5.959 ( -4.152 -0.556 0.000) 4.189 5.997 ( -2.452 -0.831 0.000) 2.589 6.074 ( 0.469 1.806 0.000) 1.866 6.119 ( -0.329 1.183 0.000) 1.228 6.254 ( 3.086 -1.159 0.000) 3.297 6.312 ( 1.308 -4.496 0.000) 4.682 7.133 ( 1.040 1.198 0.000) 1.586 7.193 ( -0.874 -0.592 0.000) 1.056 7.252 ( 0.544 -3.637 0.000) 3.678 7.264 ( 0.280 -3.323 0.000) 3.335 7.388 ( 1.238 1.869 0.000) 2.242 7.412 ( -0.747 1.051 0.000) 1.290 7.453 ( -0.018 -1.664 0.000) 1.664 7.467 ( -0.874 2.161 0.000) 2.331 7.545 ( 0.708 -0.992 0.000) 1.219 7.573 ( -0.815 0.504 0.000) 0.959 7.627 ( 1.847 -0.624 0.000) 1.949 7.716 ( -1.473 -2.534 0.000) 2.931 12.229 ( 0.942 0.652 0.000) 1.145 12.265 ( -0.816 0.893 0.000) 1.210 12.288 ( 1.221 -0.449 0.000) 1.301 12.321 ( 0.103 -0.435 0.000) 0.447 15.345 ( 3.017 -0.748 0.000) 3.108 15.491 ( 10.888 -10.667 0.000) 15.242 15.498 ( -2.675 0.030 0.000) 2.675 15.760 ( -2.822 -9.043 0.000) 9.473 15.889 ( 0.040 0.530 0.000) 0.532 15.894 ( -0.149 0.320 0.000) 0.353 16.065 ( 0.435 -4.571 0.000) 4.592 16.066 ( 0.400 -4.091 0.000) 4.110 16.372 ( 1.803 11.445 0.000) 11.586 16.587 ( -4.133 8.001 0.000) 9.006 16.610 ( 0.029 3.206 0.000) 3.206 16.683 ( -10.179 11.358 0.000) 15.252 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -11.974 8.290 0.000) 14.564 0.969 ( 11.974 8.290 0.000) 14.564 1.120 ( -11.605 11.573 0.000) 16.390 1.120 ( 11.605 11.573 0.000) 16.390 1.508 ( -4.119 -2.383 0.000) 4.759 1.508 ( 4.119 -2.383 0.000) 4.759 1.722 ( -0.455 -5.055 0.000) 5.076 1.722 ( 0.455 -5.055 0.000) 5.076 1.782 ( -4.319 2.980 0.000) 5.247 1.782 ( 4.319 2.980 0.000) 5.247 1.829 ( -7.436 5.755 0.000) 9.403 1.829 ( 7.436 5.755 0.000) 9.403 1.942 ( -4.459 0.988 0.000) 4.567 1.942 ( 4.459 0.988 0.000) 4.567 1.993 ( -2.695 5.595 0.000) 6.210 1.993 ( 2.695 5.595 0.000) 6.210 2.023 ( -2.058 1.078 0.000) 2.324 2.023 ( 2.058 1.078 0.000) 2.324 2.160 ( -2.289 1.262 0.000) 2.614 2.160 ( 2.289 1.262 0.000) 2.614 2.262 ( -1.150 1.169 0.000) 1.639 2.262 ( 1.150 1.169 0.000) 1.639 2.285 ( -1.740 4.590 0.000) 4.909 2.285 ( 1.740 4.590 0.000) 4.909 2.384 ( -0.944 5.037 0.000) 5.125 2.384 ( 0.944 5.037 0.000) 5.125 2.493 ( -1.067 4.218 0.000) 4.351 2.493 ( 1.067 4.218 0.000) 4.351 2.699 ( -1.526 -5.795 0.000) 5.992 2.699 ( 1.526 -5.795 0.000) 5.992 2.750 ( -0.962 -1.967 0.000) 2.190 2.750 ( 0.962 -1.967 0.000) 2.190 2.908 ( -3.171 1.422 0.000) 3.475 2.908 ( 3.171 1.422 0.000) 3.475 3.172 ( -0.603 -8.339 0.000) 8.361 3.172 ( 0.603 -8.339 0.000) 8.361 3.334 ( -1.622 -1.633 0.000) 2.301 3.334 ( 1.622 -1.633 0.000) 2.301 3.526 ( -2.860 0.843 0.000) 2.982 3.526 ( 2.860 0.843 0.000) 2.982 3.625 ( -0.274 -0.429 0.000) 0.509 3.625 ( 0.274 -0.429 0.000) 0.509 3.654 ( -1.584 1.498 0.000) 2.180 3.654 ( 1.584 1.498 0.000) 2.180 3.754 ( -0.438 -2.920 0.000) 2.953 3.754 ( 0.438 -2.920 0.000) 2.953 3.842 ( -1.337 0.346 0.000) 1.381 3.842 ( 1.337 0.346 0.000) 1.381 3.869 ( -0.615 -0.813 0.000) 1.019 3.869 ( 0.615 -0.813 0.000) 1.019 4.040 ( -2.723 -3.920 0.000) 4.773 4.040 ( 2.723 -3.920 0.000) 4.773 4.289 ( -0.134 9.500 0.000) 9.501 4.289 ( 0.134 9.500 0.000) 9.501 4.377 ( -4.534 2.564 0.000) 5.208 4.377 ( 4.534 2.564 0.000) 5.208 4.420 ( -6.298 2.176 0.000) 6.663 4.420 ( 6.298 2.176 0.000) 6.663 4.544 ( -1.736 1.625 0.000) 2.378 4.544 ( 1.736 1.625 0.000) 2.378 4.587 ( -6.970 -2.919 0.000) 7.556 4.587 ( 6.970 -2.919 0.000) 7.556 4.719 ( -4.454 -2.301 0.000) 5.013 4.719 ( 4.454 -2.301 0.000) 5.013 4.875 ( -8.010 -0.659 0.000) 8.037 4.875 ( 8.010 -0.659 0.000) 8.037 4.980 ( -5.429 -2.219 0.000) 5.865 4.980 ( 5.429 -2.219 0.000) 5.865 5.378 ( -1.225 4.946 0.000) 5.095 5.378 ( 1.225 4.946 0.000) 5.095 5.782 ( -2.025 -4.661 0.000) 5.082 5.782 ( 2.025 -4.661 0.000) 5.082 5.899 ( -0.199 1.323 0.000) 1.338 5.899 ( 0.199 1.323 0.000) 1.338 5.917 ( -5.559 0.622 0.000) 5.594 5.917 ( 5.559 0.622 0.000) 5.594 6.097 ( -1.529 1.501 0.000) 2.143 6.097 ( 1.529 1.501 0.000) 2.143 6.306 ( -1.536 -2.149 0.000) 2.642 6.306 ( 1.536 -2.149 0.000) 2.642 7.165 ( -1.715 0.343 0.000) 1.749 7.165 ( 1.715 0.343 0.000) 1.749 7.264 ( -0.400 -4.986 0.000) 5.002 7.264 ( 0.400 -4.986 0.000) 5.002 7.399 ( -0.259 1.509 0.000) 1.531 7.399 ( 0.259 1.509 0.000) 1.531 7.454 ( -0.187 1.059 0.000) 1.076 7.454 ( 0.187 1.059 0.000) 1.076 7.557 ( -0.617 -0.003 0.000) 0.617 7.557 ( 0.617 -0.003 0.000) 0.617 7.673 ( -2.342 -1.860 0.000) 2.991 7.673 ( 2.342 -1.860 0.000) 2.991 12.247 ( -0.838 0.961 0.000) 1.275 12.247 ( 0.838 0.961 0.000) 1.275 12.313 ( -0.910 -0.542 0.000) 1.059 12.313 ( 0.910 -0.542 0.000) 1.059 15.423 ( -4.019 -0.305 0.000) 4.031 15.423 ( 4.019 -0.305 0.000) 4.031 15.668 ( -6.041 -10.895 0.000) 12.458 15.668 ( 6.041 -10.895 0.000) 12.458 15.891 ( -0.123 0.511 0.000) 0.525 15.891 ( 0.123 0.511 0.000) 0.525 16.071 ( -0.004 -4.574 0.000) 4.574 16.071 ( 0.004 -4.574 0.000) 4.574 16.444 ( -5.473 13.080 0.000) 14.179 16.444 ( 5.473 13.080 0.000) 14.179 16.616 ( -0.659 4.987 0.000) 5.031 16.616 ( 0.659 4.987 0.000) 5.031 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 19.850 0.000) 19.850 0.940 ( 0.000 20.493 0.000) 20.493 1.295 ( 0.000 -13.575 0.000) 13.575 1.305 ( 0.000 -10.569 0.000) 10.569 1.512 ( 0.000 -1.290 0.000) 1.290 1.538 ( 0.000 -1.831 0.000) 1.831 1.590 ( 0.000 -1.095 0.000) 1.095 1.603 ( 0.000 -2.276 0.000) 2.276 1.845 ( 0.000 16.208 0.000) 16.208 1.867 ( 0.000 1.839 0.000) 1.839 1.888 ( 0.000 7.076 0.000) 7.076 1.899 ( 0.000 2.604 0.000) 2.604 1.928 ( 0.000 5.471 0.000) 5.471 2.001 ( 0.000 -0.944 0.000) 0.944 2.035 ( 0.000 -1.169 0.000) 1.169 2.060 ( 0.000 -2.174 0.000) 2.174 2.112 ( 0.000 2.917 0.000) 2.917 2.128 ( 0.000 4.144 0.000) 4.144 2.176 ( 0.000 -2.694 0.000) 2.694 2.219 ( 0.000 3.576 0.000) 3.576 2.272 ( 0.000 -4.916 0.000) 4.916 2.333 ( 0.000 -5.269 0.000) 5.269 2.372 ( 0.000 4.734 0.000) 4.734 2.389 ( 0.000 1.501 0.000) 1.501 2.411 ( 0.000 5.744 0.000) 5.744 2.486 ( 0.000 4.928 0.000) 4.928 2.501 ( 0.000 6.782 0.000) 6.782 2.532 ( 0.000 -0.137 0.000) 0.137 2.585 ( 0.000 -7.912 0.000) 7.912 2.735 ( 0.000 9.595 0.000) 9.595 2.773 ( 0.000 0.976 0.000) 0.976 2.781 ( 0.000 -13.366 0.000) 13.366 2.787 ( 0.000 1.106 0.000) 1.106 2.906 ( 0.000 -9.607 0.000) 9.607 3.077 ( 0.000 1.028 0.000) 1.028 3.100 ( 0.000 2.365 0.000) 2.365 3.253 ( 0.000 -0.373 0.000) 0.373 3.275 ( 0.000 -2.634 0.000) 2.634 3.418 ( 0.000 3.895 0.000) 3.895 3.508 ( 0.000 0.508 0.000) 0.508 3.604 ( 0.000 -0.465 0.000) 0.465 3.629 ( 0.000 4.483 0.000) 4.483 3.668 ( 0.000 -2.299 0.000) 2.299 3.717 ( 0.000 -3.562 0.000) 3.562 3.778 ( 0.000 0.041 0.000) 0.041 3.782 ( 0.000 -0.861 0.000) 0.861 3.797 ( 0.000 3.081 0.000) 3.081 3.862 ( 0.000 -2.639 0.000) 2.639 3.914 ( 0.000 4.115 0.000) 4.115 3.924 ( 0.000 2.600 0.000) 2.600 3.952 ( 0.000 -0.016 0.000) 0.016 4.006 ( 0.000 -5.416 0.000) 5.416 4.208 ( 0.000 0.509 0.000) 0.509 4.236 ( 0.000 0.500 0.000) 0.500 4.278 ( 0.000 -0.864 0.000) 0.864 4.290 ( 0.000 -4.343 0.000) 4.343 4.482 ( 0.000 7.556 0.000) 7.556 4.557 ( 0.000 0.069 0.000) 0.069 4.564 ( 0.000 -1.099 0.000) 1.099 4.571 ( 0.000 0.881 0.000) 0.881 4.580 ( 0.000 0.049 0.000) 0.049 4.600 ( 0.000 -0.974 0.000) 0.974 4.662 ( 0.000 0.779 0.000) 0.779 4.697 ( 0.000 4.827 0.000) 4.827 4.714 ( 0.000 -7.489 0.000) 7.489 4.844 ( 0.000 -7.030 0.000) 7.030 5.388 ( 0.000 2.314 0.000) 2.314 5.391 ( 0.000 4.919 0.000) 4.919 5.514 ( 0.000 2.816 0.000) 2.816 5.550 ( 0.000 5.494 0.000) 5.494 5.576 ( 0.000 -2.840 0.000) 2.840 5.685 ( 0.000 1.715 0.000) 1.715 5.730 ( 0.000 -1.860 0.000) 1.860 5.799 ( 0.000 -13.655 0.000) 13.655 5.996 ( 0.000 1.112 0.000) 1.112 6.017 ( 0.000 -0.773 0.000) 0.773 6.107 ( 0.000 2.758 0.000) 2.758 6.135 ( 0.000 2.678 0.000) 2.678 6.172 ( 0.000 -2.766 0.000) 2.766 6.199 ( 0.000 -2.916 0.000) 2.916 7.158 ( 0.000 1.679 0.000) 1.679 7.202 ( 0.000 -2.564 0.000) 2.564 7.226 ( 0.000 0.335 0.000) 0.335 7.230 ( 0.000 -0.033 0.000) 0.033 7.417 ( 0.000 0.212 0.000) 0.212 7.435 ( 0.000 3.632 0.000) 3.632 7.437 ( 0.000 -0.521 0.000) 0.521 7.496 ( 0.000 -2.169 0.000) 2.169 7.549 ( 0.000 4.291 0.000) 4.291 7.578 ( 0.000 0.809 0.000) 0.809 7.607 ( 0.000 -1.090 0.000) 1.090 7.649 ( 0.000 -4.712 0.000) 4.712 12.237 ( 0.000 1.207 0.000) 1.207 12.260 ( 0.000 -0.888 0.000) 0.888 12.294 ( 0.000 0.845 0.000) 0.845 12.309 ( 0.000 -0.531 0.000) 0.531 15.293 ( 0.000 -0.278 0.000) 0.278 15.297 ( 0.000 -0.609 0.000) 0.609 15.549 ( 0.000 2.284 0.000) 2.284 15.634 ( 0.000 -5.846 0.000) 5.846 15.913 ( 0.000 1.831 0.000) 1.831 15.918 ( 0.000 1.904 0.000) 1.904 15.970 ( 0.000 -3.628 0.000) 3.628 15.977 ( 0.000 -3.618 0.000) 3.618 16.553 ( 0.000 7.097 0.000) 7.097 16.638 ( 0.000 -0.911 0.000) 0.911 16.758 ( 0.000 6.390 0.000) 6.390 16.866 ( 0.000 -3.624 0.000) 3.624 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 7.112 17.001 0.000) 18.429 1.072 ( 10.327 15.721 0.000) 18.809 1.327 ( 2.800 -11.183 0.000) 11.529 1.338 ( 0.891 -2.361 0.000) 2.524 1.453 ( -4.562 -3.956 0.000) 6.038 1.517 ( -0.699 -4.479 0.000) 4.533 1.538 ( -6.921 1.425 0.000) 7.066 1.587 ( -0.593 -3.276 0.000) 3.329 1.819 ( -1.046 3.261 0.000) 3.424 1.843 ( 0.352 5.291 0.000) 5.303 1.855 ( -1.927 0.134 0.000) 1.932 1.887 ( -3.775 -2.926 0.000) 4.776 1.975 ( -0.294 3.830 0.000) 3.841 2.004 ( 5.052 6.664 0.000) 8.363 2.055 ( -0.219 -2.484 0.000) 2.494 2.075 ( -0.586 -1.855 0.000) 1.946 2.093 ( 3.347 9.163 0.000) 9.755 2.156 ( -0.237 8.885 0.000) 8.888 2.215 ( -4.937 2.193 0.000) 5.402 2.227 ( 2.450 1.076 0.000) 2.676 2.243 ( 2.875 -0.361 0.000) 2.897 2.326 ( -0.340 1.287 0.000) 1.331 2.352 ( 2.672 -7.441 0.000) 7.906 2.386 ( 0.113 -1.047 0.000) 1.053 2.419 ( 1.012 10.338 0.000) 10.387 2.489 ( 1.193 5.494 0.000) 5.622 2.565 ( 2.452 1.233 0.000) 2.744 2.576 ( 2.864 -2.352 0.000) 3.706 2.615 ( 2.176 -2.948 0.000) 3.664 2.744 ( -5.227 7.465 0.000) 9.114 2.744 ( 1.708 4.685 0.000) 4.986 2.773 ( -0.199 2.877 0.000) 2.883 2.800 ( 0.629 -9.131 0.000) 9.153 2.924 ( 1.757 -8.748 0.000) 8.923 2.981 ( -6.258 1.629 0.000) 6.466 3.079 ( -3.350 -3.862 0.000) 5.112 3.284 ( 1.645 -1.507 0.000) 2.231 3.305 ( 4.318 -3.429 0.000) 5.515 3.386 ( -2.203 4.159 0.000) 4.706 3.514 ( -1.853 -6.339 0.000) 6.605 3.613 ( 2.417 3.840 0.000) 4.537 3.641 ( 1.195 4.867 0.000) 5.012 3.681 ( 1.111 -2.164 0.000) 2.433 3.731 ( 0.844 -3.262 0.000) 3.369 3.761 ( -1.935 -0.334 0.000) 1.964 3.766 ( -2.705 3.120 0.000) 4.130 3.771 ( -0.290 -0.945 0.000) 0.988 3.836 ( -2.210 -3.100 0.000) 3.808 3.911 ( -0.103 3.595 0.000) 3.596 3.921 ( -0.198 2.649 0.000) 2.656 3.961 ( 0.237 -0.939 0.000) 0.969 3.987 ( -1.319 -4.302 0.000) 4.500 4.267 ( 5.141 1.103 0.000) 5.258 4.304 ( 5.880 0.236 0.000) 5.885 4.330 ( 4.142 -0.864 0.000) 4.231 4.350 ( 6.083 -2.916 0.000) 6.746 4.479 ( -1.207 5.409 0.000) 5.542 4.512 ( -3.721 0.630 0.000) 3.774 4.578 ( -2.539 0.654 0.000) 2.622 4.580 ( 0.981 1.781 0.000) 2.034 4.598 ( -0.048 -0.504 0.000) 0.506 4.608 ( 2.150 -0.999 0.000) 2.371 4.646 ( -3.618 4.699 0.000) 5.931 4.688 ( 4.233 -0.413 0.000) 4.253 4.743 ( 1.539 -6.448 0.000) 6.629 4.792 ( -2.000 -6.015 0.000) 6.339 5.166 ( -13.686 3.817 0.000) 14.209 5.228 ( -15.650 -1.248 0.000) 15.700 5.504 ( -0.566 7.541 0.000) 7.562 5.513 ( -0.026 4.872 0.000) 4.872 5.616 ( 2.799 -4.598 0.000) 5.383 5.663 ( -0.786 -6.619 0.000) 6.665 5.823 ( 7.355 3.518 0.000) 8.153 5.910 ( 2.491 -4.015 0.000) 4.725 5.959 ( -2.585 0.956 0.000) 2.757 5.980 ( -2.419 -0.903 0.000) 2.582 6.131 ( 1.337 3.481 0.000) 3.728 6.146 ( 0.602 1.917 0.000) 2.010 6.207 ( 2.268 -3.232 0.000) 3.948 6.210 ( 1.318 -4.171 0.000) 4.375 7.159 ( 0.199 1.202 0.000) 1.219 7.193 ( -1.679 0.743 0.000) 1.836 7.196 ( -0.492 -2.565 0.000) 2.612 7.214 ( -1.577 -1.060 0.000) 1.901 7.425 ( 0.760 0.983 0.000) 1.242 7.445 ( 0.530 2.991 0.000) 3.038 7.447 ( 0.823 -0.237 0.000) 0.856 7.492 ( -0.627 -0.926 0.000) 1.119 7.552 ( 0.311 2.773 0.000) 2.790 7.576 ( -0.270 0.485 0.000) 0.555 7.603 ( -0.114 -1.541 0.000) 1.545 7.637 ( -1.009 -4.468 0.000) 4.581 12.250 ( 1.064 1.196 0.000) 1.601 12.274 ( 1.123 -0.926 0.000) 1.455 12.288 ( -0.528 1.119 0.000) 1.237 12.308 ( -0.171 -0.795 0.000) 0.813 15.337 ( 3.738 0.306 0.000) 3.751 15.368 ( 5.828 -2.898 0.000) 6.509 15.516 ( -3.001 2.095 0.000) 3.660 15.598 ( -3.332 -5.811 0.000) 6.699 15.914 ( 0.095 1.899 0.000) 1.901 15.917 ( -0.034 1.947 0.000) 1.947 15.973 ( 0.244 -3.741 0.000) 3.749 15.978 ( 0.070 -3.727 0.000) 3.728 16.574 ( 2.094 6.881 0.000) 7.192 16.650 ( 1.220 -0.358 0.000) 1.272 16.727 ( -2.797 5.284 0.000) 5.979 16.789 ( -5.773 0.028 0.000) 5.773 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -7.052 11.225 0.000) 13.256 1.189 ( 7.052 11.225 0.000) 13.256 1.338 ( -7.954 9.638 0.000) 12.496 1.338 ( 7.954 9.638 0.000) 12.496 1.402 ( -1.808 -8.055 0.000) 8.255 1.402 ( 1.808 -8.055 0.000) 8.255 1.546 ( -3.048 -9.661 0.000) 10.130 1.546 ( 3.048 -9.661 0.000) 10.130 1.814 ( -0.719 1.647 0.000) 1.797 1.814 ( 0.719 1.647 0.000) 1.797 1.853 ( -0.228 -1.719 0.000) 1.734 1.853 ( 0.228 -1.719 0.000) 1.734 1.996 ( -2.723 3.149 0.000) 4.163 1.996 ( 2.723 3.149 0.000) 4.163 2.062 ( -0.572 -1.782 0.000) 1.872 2.062 ( 0.572 -1.782 0.000) 1.872 2.147 ( -0.800 6.879 0.000) 6.926 2.147 ( 0.800 6.879 0.000) 6.926 2.212 ( -3.540 2.348 0.000) 4.248 2.212 ( 3.540 2.348 0.000) 4.248 2.312 ( -2.028 1.854 0.000) 2.748 2.312 ( 2.028 1.854 0.000) 2.748 2.395 ( -0.379 -3.637 0.000) 3.657 2.395 ( 0.379 -3.637 0.000) 3.657 2.533 ( -7.517 14.851 0.000) 16.645 2.533 ( 7.517 14.851 0.000) 16.645 2.555 ( -0.281 4.557 0.000) 4.566 2.555 ( 0.281 4.557 0.000) 4.566 2.627 ( -0.936 -2.583 0.000) 2.748 2.627 ( 0.936 -2.583 0.000) 2.748 2.775 ( -0.278 5.544 0.000) 5.551 2.775 ( 0.278 5.544 0.000) 5.551 2.860 ( -5.783 -6.460 0.000) 8.670 2.860 ( 5.783 -6.460 0.000) 8.671 2.984 ( -4.157 -9.136 0.000) 10.037 2.984 ( 4.157 -9.136 0.000) 10.037 3.333 ( -2.773 1.904 0.000) 3.364 3.333 ( 2.773 1.904 0.000) 3.364 3.423 ( -5.792 -6.339 0.000) 8.586 3.423 ( 5.792 -6.339 0.000) 8.586 3.675 ( -0.615 3.511 0.000) 3.564 3.675 ( 0.615 3.511 0.000) 3.564 3.701 ( -2.538 1.484 0.000) 2.939 3.701 ( 2.538 1.484 0.000) 2.939 3.728 ( -0.597 -0.168 0.000) 0.620 3.728 ( 0.597 -0.168 0.000) 0.620 3.789 ( -1.870 -3.845 0.000) 4.275 3.789 ( 1.870 -3.845 0.000) 4.275 3.914 ( -0.386 2.872 0.000) 2.897 3.914 ( 0.386 2.872 0.000) 2.897 3.966 ( -0.546 -2.570 0.000) 2.627 3.966 ( 0.546 -2.570 0.000) 2.627 4.396 ( -6.264 2.111 0.000) 6.610 4.396 ( 6.264 2.111 0.000) 6.610 4.423 ( -4.515 0.536 0.000) 4.547 4.423 ( 4.515 0.536 0.000) 4.547 4.459 ( -7.414 1.903 0.000) 7.655 4.459 ( 7.414 1.903 0.000) 7.655 4.507 ( -7.403 -3.172 0.000) 8.055 4.507 ( 7.403 -3.172 0.000) 8.055 4.604 ( -1.097 2.934 0.000) 3.133 4.604 ( 1.097 2.934 0.000) 3.133 4.666 ( -3.702 -2.806 0.000) 4.645 4.666 ( 3.702 -2.806 0.000) 4.645 4.880 ( -12.488 1.662 0.000) 12.598 4.880 ( 12.488 1.662 0.000) 12.598 4.930 ( -11.092 -2.536 0.000) 11.378 4.930 ( 11.092 -2.536 0.000) 11.378 5.507 ( -0.487 6.898 0.000) 6.915 5.507 ( 0.487 6.898 0.000) 6.915 5.657 ( -0.686 -6.871 0.000) 6.905 5.657 ( 0.686 -6.871 0.000) 6.905 5.923 ( -0.455 0.856 0.000) 0.969 5.923 ( 0.455 0.856 0.000) 0.969 5.929 ( -2.912 0.295 0.000) 2.927 5.929 ( 2.912 0.295 0.000) 2.927 6.148 ( -0.314 3.399 0.000) 3.413 6.148 ( 0.314 3.399 0.000) 3.413 6.234 ( -0.089 -4.286 0.000) 4.287 6.234 ( 0.089 -4.286 0.000) 4.287 7.170 ( -0.806 0.247 0.000) 0.843 7.170 ( 0.806 0.247 0.000) 0.843 7.189 ( -0.249 -1.880 0.000) 1.896 7.189 ( 0.249 -1.880 0.000) 1.896 7.444 ( -0.704 2.330 0.000) 2.434 7.444 ( 0.704 2.330 0.000) 2.434 7.469 ( -1.235 0.124 0.000) 1.241 7.469 ( 1.235 0.124 0.000) 1.241 7.564 ( -0.756 0.973 0.000) 1.233 7.564 ( 0.756 0.973 0.000) 1.233 7.613 ( -1.053 -3.323 0.000) 3.486 7.613 ( 1.053 -3.323 0.000) 3.486 12.272 ( -0.922 1.290 0.000) 1.585 12.272 ( 0.922 1.290 0.000) 1.585 12.297 ( -0.913 -0.978 0.000) 1.338 12.297 ( 0.913 -0.978 0.000) 1.338 15.431 ( -4.694 1.439 0.000) 4.910 15.431 ( 4.694 1.439 0.000) 4.910 15.499 ( -5.866 -5.260 0.000) 7.879 15.499 ( 5.866 -5.260 0.000) 7.879 15.916 ( -0.107 1.977 0.000) 1.980 15.916 ( 0.107 1.977 0.000) 1.980 15.978 ( -0.131 -3.846 0.000) 3.848 15.978 ( 0.131 -3.846 0.000) 3.848 16.644 ( -4.399 5.784 0.000) 7.266 16.644 ( 4.399 5.784 0.000) 7.266 16.692 ( -2.945 1.138 0.000) 3.157 16.692 ( 2.945 1.138 0.000) 3.157 ======================= Grid point 25 (10/36) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 0.000 0.000 21.819) 21.819 0.437 ( 0.000 0.000 22.023) 22.023 0.790 ( 0.000 0.000 38.495) 38.495 1.418 ( 0.000 0.000 5.509) 5.509 1.478 ( 0.000 0.000 1.879) 1.879 1.598 ( 0.000 0.000 3.673) 3.673 1.604 ( 0.000 0.000 3.070) 3.070 1.726 ( 0.000 0.000 -1.120) 1.120 1.726 ( 0.000 0.000 0.561) 0.561 1.813 ( 0.000 0.000 -8.549) 8.549 1.884 ( 0.000 0.000 6.276) 6.276 1.923 ( 0.000 0.000 -4.900) 4.900 1.954 ( 0.000 0.000 1.914) 1.914 1.958 ( 0.000 0.000 -4.425) 4.425 1.966 ( 0.000 0.000 1.146) 1.146 2.020 ( 0.000 0.000 6.253) 6.253 2.104 ( 0.000 0.000 1.808) 1.808 2.114 ( 0.000 0.000 0.483) 0.483 2.129 ( 0.000 0.000 -0.520) 0.520 2.222 ( 0.000 0.000 -3.575) 3.575 2.243 ( 0.000 0.000 -4.455) 4.455 2.268 ( 0.000 0.000 1.688) 1.688 2.286 ( 0.000 0.000 -2.377) 2.377 2.295 ( 0.000 0.000 3.482) 3.482 2.314 ( 0.000 0.000 -2.298) 2.298 2.339 ( 0.000 0.000 5.621) 5.621 2.465 ( 0.000 0.000 1.387) 1.387 2.498 ( 0.000 0.000 6.946) 6.946 2.577 ( 0.000 0.000 5.167) 5.167 2.756 ( 0.000 0.000 -5.527) 5.527 2.765 ( 0.000 0.000 2.403) 2.403 2.839 ( 0.000 0.000 -0.696) 0.696 2.851 ( 0.000 0.000 0.806) 0.806 2.908 ( 0.000 0.000 0.404) 0.404 3.134 ( 0.000 0.000 -4.293) 4.293 3.262 ( 0.000 0.000 3.570) 3.570 3.270 ( 0.000 0.000 1.627) 1.627 3.383 ( 0.000 0.000 4.219) 4.219 3.418 ( 0.000 0.000 -4.058) 4.058 3.434 ( 0.000 0.000 0.272) 0.272 3.482 ( 0.000 0.000 0.160) 0.160 3.605 ( 0.000 0.000 0.953) 0.953 3.622 ( 0.000 0.000 -8.972) 8.972 3.743 ( 0.000 0.000 -2.897) 2.897 3.768 ( 0.000 0.000 2.538) 2.538 3.779 ( 0.000 0.000 -3.925) 3.925 3.791 ( 0.000 0.000 1.207) 1.207 3.792 ( 0.000 0.000 -2.461) 2.461 3.945 ( 0.000 0.000 -3.767) 3.767 3.968 ( 0.000 0.000 4.576) 4.576 4.008 ( 0.000 0.000 -2.383) 2.383 4.140 ( 0.000 0.000 3.935) 3.935 4.177 ( 0.000 0.000 -4.279) 4.279 4.218 ( 0.000 0.000 -1.137) 1.137 4.223 ( 0.000 0.000 -2.161) 2.161 4.286 ( 0.000 0.000 5.693) 5.693 4.335 ( 0.000 0.000 3.024) 3.024 4.405 ( 0.000 0.000 -2.529) 2.529 4.415 ( 0.000 0.000 -3.079) 3.079 4.533 ( 0.000 0.000 -0.564) 0.564 4.581 ( 0.000 0.000 -4.601) 4.601 4.617 ( 0.000 0.000 -1.794) 1.794 4.761 ( 0.000 0.000 -4.054) 4.054 4.898 ( 0.000 0.000 -5.888) 5.888 4.981 ( 0.000 0.000 5.040) 5.040 5.059 ( 0.000 0.000 4.713) 4.713 5.205 ( 0.000 0.000 1.359) 1.359 5.320 ( 0.000 0.000 1.630) 1.630 5.479 ( 0.000 0.000 6.659) 6.659 5.556 ( 0.000 0.000 1.545) 1.545 5.657 ( 0.000 0.000 0.934) 0.934 5.726 ( 0.000 0.000 6.389) 6.389 5.764 ( 0.000 0.000 -1.077) 1.077 5.846 ( 0.000 0.000 -3.695) 3.695 5.981 ( 0.000 0.000 0.028) 0.028 6.032 ( 0.000 0.000 -0.648) 0.648 6.036 ( 0.000 0.000 0.154) 0.154 6.077 ( 0.000 0.000 -1.824) 1.824 6.122 ( 0.000 0.000 -7.678) 7.678 6.257 ( 0.000 0.000 -1.668) 1.668 7.114 ( 0.000 0.000 0.789) 0.789 7.212 ( 0.000 0.000 -0.210) 0.210 7.231 ( 0.000 0.000 0.212) 0.212 7.234 ( 0.000 0.000 -3.067) 3.067 7.371 ( 0.000 0.000 2.489) 2.489 7.401 ( 0.000 0.000 2.889) 2.889 7.507 ( 0.000 0.000 -2.272) 2.272 7.530 ( 0.000 0.000 0.414) 0.414 7.542 ( 0.000 0.000 0.953) 0.953 7.577 ( 0.000 0.000 0.741) 0.741 7.586 ( 0.000 0.000 -0.847) 0.847 7.732 ( 0.000 0.000 -2.670) 2.670 12.211 ( 0.000 0.000 0.731) 0.731 12.272 ( 0.000 0.000 -0.227) 0.227 12.275 ( 0.000 0.000 0.479) 0.479 12.319 ( 0.000 0.000 -0.151) 0.151 15.314 ( 0.000 0.000 0.178) 0.178 15.321 ( 0.000 0.000 -0.207) 0.207 15.555 ( 0.000 0.000 -0.774) 0.774 15.819 ( 0.000 0.000 -8.584) 8.584 15.876 ( 0.000 0.000 0.002) 0.002 15.886 ( 0.000 0.000 0.098) 0.098 16.150 ( 0.000 0.000 -0.653) 0.653 16.172 ( 0.000 0.000 -1.285) 1.285 16.246 ( 0.000 0.000 8.657) 8.657 16.547 ( 0.000 0.000 1.594) 1.594 16.582 ( 0.000 0.000 0.847) 0.847 16.597 ( 0.000 0.000 -0.691) 0.691 ======================= Grid point 26 (11/36) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 16.546 0.000 14.257) 21.841 0.684 ( 15.940 0.000 15.774) 22.425 1.105 ( 25.931 0.000 23.054) 34.697 1.299 ( -10.079 0.000 7.273) 12.429 1.318 ( -11.443 0.000 4.828) 12.419 1.591 ( -0.586 0.000 1.971) 2.056 1.671 ( -4.713 0.000 0.757) 4.773 1.703 ( 4.975 0.000 2.248) 5.459 1.741 ( 0.400 0.000 -0.203) 0.449 1.789 ( -0.335 0.000 -3.562) 3.578 1.826 ( -2.949 0.000 -2.758) 4.038 1.899 ( 1.888 0.000 2.901) 3.461 1.988 ( 3.106 0.000 -5.164) 6.026 2.002 ( 1.260 0.000 2.245) 2.574 2.026 ( -0.517 0.000 4.952) 4.978 2.041 ( -0.042 0.000 2.981) 2.981 2.053 ( -4.120 0.000 1.795) 4.494 2.076 ( 1.564 0.000 -2.121) 2.635 2.168 ( -2.640 0.000 4.532) 5.245 2.174 ( -2.896 0.000 -4.574) 5.414 2.195 ( 2.254 0.000 -0.121) 2.258 2.250 ( -0.637 0.000 -0.628) 0.895 2.253 ( -5.453 0.000 5.049) 7.431 2.280 ( -0.141 0.000 -0.706) 0.720 2.327 ( 0.445 0.000 -1.075) 1.164 2.346 ( -8.245 0.000 3.347) 8.899 2.430 ( 3.476 0.000 0.232) 3.484 2.544 ( 0.764 0.000 3.594) 3.675 2.613 ( -0.044 0.000 4.015) 4.015 2.715 ( 3.028 0.000 0.299) 3.042 2.770 ( 0.607 0.000 2.231) 2.312 2.791 ( 1.359 0.000 -5.303) 5.474 2.827 ( -1.190 0.000 -0.013) 1.190 2.950 ( -1.092 0.000 -1.557) 1.902 3.197 ( 2.683 0.000 -3.775) 4.632 3.275 ( -1.812 0.000 -3.432) 3.881 3.311 ( 4.283 0.000 3.996) 5.858 3.435 ( 4.545 0.000 2.849) 5.364 3.452 ( 2.085 0.000 -0.794) 2.231 3.493 ( -0.174 0.000 3.115) 3.120 3.510 ( 4.000 0.000 -5.406) 6.725 3.606 ( 1.036 0.000 -0.811) 1.315 3.614 ( 0.496 0.000 -7.346) 7.362 3.726 ( -4.238 0.000 -0.442) 4.261 3.744 ( -1.768 0.000 -5.453) 5.733 3.747 ( -3.517 0.000 1.804) 3.952 3.800 ( 0.452 0.000 -0.519) 0.689 3.817 ( 5.057 0.000 -4.206) 6.577 3.872 ( -3.508 0.000 -1.236) 3.719 4.002 ( -1.092 0.000 -1.817) 2.120 4.030 ( 2.920 0.000 2.257) 3.691 4.123 ( -1.452 0.000 3.642) 3.920 4.158 ( -1.220 0.000 -0.945) 1.543 4.201 ( -1.810 0.000 -3.043) 3.541 4.253 ( 2.579 0.000 -2.254) 3.425 4.316 ( 3.782 0.000 6.139) 7.211 4.377 ( 3.678 0.000 0.890) 3.785 4.379 ( -2.262 0.000 -2.540) 3.401 4.443 ( 2.295 0.000 -1.761) 2.893 4.555 ( -2.060 0.000 -2.490) 3.232 4.573 ( 3.248 0.000 0.937) 3.381 4.640 ( 2.215 0.000 -1.495) 2.672 4.778 ( 1.600 0.000 -4.089) 4.390 4.872 ( -2.075 0.000 -4.847) 5.273 4.949 ( -9.600 0.000 4.273) 10.508 4.991 ( -19.594 0.000 13.342) 23.705 5.003 ( 1.895 0.000 3.883) 4.321 5.142 ( -4.464 0.000 2.375) 5.057 5.345 ( 0.585 0.000 3.876) 3.920 5.457 ( -5.067 0.000 7.030) 8.666 5.748 ( 6.950 0.000 -0.137) 6.951 5.780 ( 4.828 0.000 5.283) 7.157 5.795 ( 2.691 0.000 -0.935) 2.849 5.951 ( -2.604 0.000 0.241) 2.615 5.973 ( -3.081 0.000 0.832) 3.191 6.005 ( -2.771 0.000 -0.582) 2.832 6.022 ( 2.387 0.000 -3.002) 3.835 6.073 ( 0.185 0.000 -2.332) 2.339 6.189 ( 3.627 0.000 -8.420) 9.168 6.261 ( -0.452 0.000 -5.458) 5.477 7.130 ( 1.168 0.000 0.721) 1.373 7.195 ( -1.157 0.000 -0.305) 1.197 7.246 ( 1.077 0.000 -3.201) 3.377 7.285 ( 1.092 0.000 -3.613) 3.775 7.394 ( 2.072 0.000 2.567) 3.299 7.414 ( 1.222 0.000 2.575) 2.850 7.498 ( -2.253 0.000 0.899) 2.425 7.507 ( -1.511 0.000 1.867) 2.402 7.530 ( 0.256 0.000 -1.113) 1.143 7.573 ( -0.627 0.000 0.314) 0.702 7.619 ( 2.318 0.000 -1.249) 2.633 7.714 ( -1.601 0.000 -2.465) 2.939 12.227 ( 0.862 0.000 0.424) 0.961 12.263 ( -0.890 0.000 0.733) 1.153 12.289 ( 1.335 0.000 -0.403) 1.395 12.324 ( 0.145 0.000 -0.220) 0.263 15.349 ( 2.859 0.000 -0.472) 2.898 15.465 ( 2.319 0.000 -3.748) 4.408 15.584 ( 5.754 0.000 -7.735) 9.640 15.792 ( -2.515 0.000 -8.515) 8.878 15.886 ( 0.734 0.000 -0.224) 0.767 15.893 ( 0.389 0.000 -0.080) 0.397 16.154 ( 0.304 0.000 -0.752) 0.811 16.169 ( -0.282 0.000 -1.197) 1.230 16.254 ( 1.016 0.000 8.590) 8.650 16.434 ( -8.879 0.000 8.616) 12.372 16.550 ( 0.348 0.000 1.509) 1.548 16.576 ( -0.579 0.000 0.976) 1.135 ======================= Grid point 27 (12/36) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -15.141 0.000 10.902) 18.657 1.016 ( 15.141 0.000 10.902) 18.657 1.018 ( -16.601 0.000 8.274) 18.549 1.018 ( 16.601 0.000 8.274) 18.549 1.595 ( -1.650 0.000 1.210) 2.046 1.595 ( 1.650 0.000 1.210) 2.046 1.642 ( -16.133 0.000 4.197) 16.670 1.642 ( 16.133 0.000 4.197) 16.670 1.778 ( -2.420 0.000 0.409) 2.455 1.778 ( 2.420 0.000 0.409) 2.455 1.861 ( -10.810 0.000 4.247) 11.614 1.861 ( 10.810 0.000 4.247) 11.614 1.967 ( -2.911 0.000 2.361) 3.748 1.967 ( 2.911 0.000 2.361) 3.748 2.037 ( -1.663 0.000 6.502) 6.712 2.037 ( 1.663 0.000 6.502) 6.712 2.058 ( -1.997 0.000 0.012) 1.997 2.058 ( 1.997 0.000 0.012) 1.997 2.084 ( -4.361 0.000 -4.776) 6.468 2.084 ( 4.361 0.000 -4.776) 6.468 2.232 ( -1.427 0.000 -2.086) 2.527 2.232 ( 1.427 0.000 -2.086) 2.527 2.240 ( -2.933 0.000 3.166) 4.316 2.240 ( 2.933 0.000 3.166) 4.316 2.312 ( -1.949 0.000 0.179) 1.958 2.312 ( 1.949 0.000 0.179) 1.958 2.472 ( -2.162 0.000 1.952) 2.913 2.472 ( 2.162 0.000 1.952) 2.913 2.740 ( -4.298 0.000 -2.665) 5.057 2.740 ( 4.298 0.000 -2.665) 5.057 2.794 ( -1.627 0.000 1.350) 2.114 2.794 ( 1.627 0.000 1.350) 2.114 2.867 ( -5.597 0.000 -1.602) 5.822 2.867 ( 5.597 0.000 -1.602) 5.822 3.236 ( -1.825 0.000 -4.161) 4.544 3.236 ( 1.825 0.000 -4.161) 4.544 3.417 ( -5.002 0.000 4.379) 6.648 3.417 ( 5.002 0.000 4.379) 6.648 3.494 ( -2.448 0.000 0.418) 2.484 3.494 ( 2.448 0.000 0.418) 2.484 3.583 ( -7.479 0.000 1.163) 7.568 3.583 ( 7.479 0.000 1.163) 7.568 3.670 ( -3.620 0.000 -0.505) 3.655 3.670 ( 3.620 0.000 -0.505) 3.655 3.685 ( -3.848 0.000 -8.657) 9.474 3.685 ( 3.848 0.000 -8.657) 9.474 3.819 ( -1.571 0.000 -0.842) 1.783 3.819 ( 1.571 0.000 -0.842) 1.783 3.934 ( -5.107 0.000 -2.604) 5.732 3.934 ( 5.107 0.000 -2.604) 5.732 4.084 ( -2.239 0.000 2.993) 3.738 4.084 ( 2.239 0.000 2.993) 3.738 4.162 ( -1.556 0.000 -1.437) 2.118 4.162 ( 1.556 0.000 -1.437) 2.118 4.318 ( -3.285 0.000 -2.447) 4.096 4.318 ( 3.285 0.000 -2.447) 4.096 4.406 ( -2.836 0.000 2.832) 4.008 4.406 ( 2.836 0.000 2.832) 4.008 4.496 ( -2.963 0.000 -1.911) 3.526 4.496 ( 2.963 0.000 -1.911) 3.526 4.698 ( -7.154 0.000 5.881) 9.261 4.698 ( 7.154 0.000 5.881) 9.261 4.750 ( -6.418 0.000 0.798) 6.468 4.750 ( 6.418 0.000 0.798) 6.468 4.822 ( -2.423 0.000 -4.286) 4.923 4.822 ( 2.423 0.000 -4.286) 4.923 5.058 ( -3.295 0.000 3.236) 4.618 5.058 ( 3.295 0.000 3.236) 4.618 5.374 ( -2.522 0.000 5.310) 5.878 5.374 ( 2.522 0.000 5.310) 5.878 5.855 ( -1.127 0.000 -1.500) 1.877 5.855 ( 1.127 0.000 -1.500) 1.877 5.882 ( -4.739 0.000 3.543) 5.917 5.882 ( 4.739 0.000 3.543) 5.917 5.921 ( -3.517 0.000 0.610) 3.569 5.921 ( 3.517 0.000 0.610) 3.569 6.064 ( -1.353 0.000 -2.037) 2.445 6.064 ( 1.353 0.000 -2.037) 2.445 6.240 ( -1.444 0.000 -7.415) 7.554 6.240 ( 1.444 0.000 -7.415) 7.554 7.163 ( -1.784 0.000 0.181) 1.793 7.163 ( 1.784 0.000 0.181) 1.793 7.274 ( -1.371 0.000 -3.469) 3.730 7.274 ( 1.371 0.000 -3.469) 3.730 7.450 ( -1.765 0.000 2.301) 2.900 7.450 ( 0.561 0.000 2.313) 2.380 7.450 ( -0.979 0.000 2.509) 2.693 7.450 ( 2.184 0.000 2.749) 3.511 7.552 ( -1.235 0.000 -0.550) 1.352 7.552 ( 1.235 0.000 -0.550) 1.352 7.670 ( -2.426 0.000 -1.925) 3.097 7.670 ( 2.426 0.000 -1.925) 3.097 12.244 ( -0.834 0.000 0.726) 1.106 12.244 ( 0.834 0.000 0.726) 1.106 12.316 ( -0.964 0.000 -0.342) 1.023 12.316 ( 0.964 0.000 -0.342) 1.023 15.422 ( -3.627 0.000 -0.523) 3.664 15.422 ( 3.627 0.000 -0.523) 3.664 15.714 ( -4.936 0.000 -9.715) 10.897 15.714 ( 4.936 0.000 -9.715) 10.897 15.896 ( -0.146 0.000 -0.143) 0.204 15.896 ( 0.146 0.000 -0.143) 0.204 16.162 ( -0.405 0.000 -0.980) 1.060 16.162 ( 0.405 0.000 -0.980) 1.060 16.303 ( -3.897 0.000 8.744) 9.573 16.303 ( 3.897 0.000 8.744) 9.573 16.561 ( -0.669 0.000 1.264) 1.430 16.561 ( 0.669 0.000 1.264) 1.430 ======================= Grid point 30 (13/36) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 16.310 13.890) 21.424 0.687 ( 0.000 15.342 15.610) 21.887 1.208 ( 0.000 30.543 19.764) 36.380 1.439 ( 0.000 3.079 4.775) 5.682 1.492 ( 0.000 -0.420 2.229) 2.268 1.575 ( 0.000 -3.049 1.550) 3.420 1.664 ( 0.000 -4.088 -1.164) 4.251 1.678 ( 0.000 -3.642 1.378) 3.894 1.707 ( 0.000 7.804 2.396) 8.163 1.787 ( 0.000 -10.056 1.818) 10.219 1.829 ( 0.000 -1.952 -0.280) 1.972 1.888 ( 0.000 5.097 -8.644) 10.034 1.939 ( 0.000 -3.700 -0.067) 3.700 1.948 ( 0.000 2.060 5.978) 6.323 2.045 ( 0.000 1.938 -1.324) 2.347 2.058 ( 0.000 3.633 2.900) 4.648 2.108 ( 0.000 -1.356 3.820) 4.054 2.185 ( 0.000 -1.731 3.638) 4.029 2.190 ( 0.000 5.545 -1.646) 5.784 2.196 ( 0.000 5.083 -0.011) 5.083 2.219 ( 0.000 -1.445 -6.097) 6.266 2.261 ( 0.000 -1.081 -2.997) 3.186 2.288 ( 0.000 3.907 3.686) 5.371 2.333 ( 0.000 3.820 -1.547) 4.122 2.334 ( 0.000 3.233 0.181) 3.238 2.458 ( 0.000 4.308 4.443) 6.189 2.496 ( 0.000 0.478 3.398) 3.432 2.501 ( 0.000 3.351 0.653) 3.414 2.591 ( 0.000 2.092 5.825) 6.189 2.658 ( 0.000 -3.738 -3.030) 4.812 2.786 ( 0.000 -0.426 0.943) 1.035 2.825 ( 0.000 0.601 -1.941) 2.032 2.867 ( 0.000 -2.585 4.310) 5.026 2.976 ( 0.000 6.915 -0.103) 6.916 3.090 ( 0.000 -2.619 -1.746) 3.148 3.201 ( 0.000 -8.228 -0.088) 8.228 3.295 ( 0.000 -2.738 -1.040) 2.929 3.379 ( 0.000 -3.931 1.706) 4.285 3.383 ( 0.000 5.256 0.986) 5.348 3.431 ( 0.000 1.006 4.796) 4.900 3.542 ( 0.000 3.776 0.233) 3.783 3.595 ( 0.000 2.315 -5.783) 6.230 3.660 ( 0.000 2.739 -2.958) 4.031 3.693 ( 0.000 -4.291 -1.640) 4.593 3.753 ( 0.000 -1.287 -4.582) 4.759 3.768 ( 0.000 -1.436 -1.100) 1.809 3.787 ( 0.000 0.890 3.051) 3.178 3.822 ( 0.000 1.348 -1.889) 2.321 3.917 ( 0.000 -1.685 -2.328) 2.874 3.967 ( 0.000 -0.248 3.386) 3.396 3.984 ( 0.000 -5.932 3.891) 7.094 4.104 ( 0.000 -6.264 -3.563) 7.207 4.118 ( 0.000 5.276 -8.477) 9.985 4.203 ( 0.000 -1.505 -2.536) 2.949 4.259 ( 0.000 0.457 -0.324) 0.560 4.291 ( 0.000 -1.441 0.290) 1.470 4.384 ( 0.000 5.574 0.058) 5.574 4.452 ( 0.000 3.959 -0.265) 3.967 4.472 ( 0.000 2.412 -3.468) 4.225 4.565 ( 0.000 0.847 -0.730) 1.118 4.573 ( 0.000 1.754 -1.846) 2.546 4.607 ( 0.000 -1.376 -1.643) 2.143 4.694 ( 0.000 -2.938 0.156) 2.942 4.825 ( 0.000 -7.051 8.773) 11.255 4.860 ( 0.000 -4.396 -3.765) 5.788 4.998 ( 0.000 -5.440 4.030) 6.771 5.228 ( 0.000 3.749 -1.237) 3.948 5.353 ( 0.000 2.415 2.156) 3.237 5.541 ( 0.000 -1.379 1.540) 2.067 5.546 ( 0.000 2.960 6.696) 7.321 5.658 ( 0.000 0.749 0.521) 0.912 5.707 ( 0.000 -1.756 6.353) 6.592 5.755 ( 0.000 -0.873 -0.753) 1.153 5.868 ( 0.000 -3.991 -7.947) 8.893 6.026 ( 0.000 1.111 -2.556) 2.787 6.030 ( 0.000 -0.156 -0.256) 0.300 6.046 ( 0.000 1.656 0.178) 1.666 6.084 ( 0.000 0.865 -2.006) 2.184 6.124 ( 0.000 0.004 -6.909) 6.909 6.244 ( 0.000 -1.373 -1.508) 2.039 7.132 ( 0.000 1.548 0.858) 1.770 7.215 ( 0.000 0.138 -0.365) 0.390 7.230 ( 0.000 0.323 -1.988) 2.014 7.233 ( 0.000 0.133 0.252) 0.285 7.340 ( 0.000 -1.097 0.561) 1.232 7.398 ( 0.000 0.679 0.327) 0.754 7.455 ( 0.000 -3.557 -0.173) 3.561 7.508 ( 0.000 -1.223 -1.722) 2.112 7.536 ( 0.000 1.963 1.367) 2.392 7.600 ( 0.000 0.292 -0.776) 0.829 7.626 ( 0.000 -0.499 2.339) 2.392 7.716 ( 0.000 -1.515 -1.259) 1.970 12.220 ( 0.000 0.795 0.634) 1.017 12.269 ( 0.000 -0.273 -0.308) 0.412 12.283 ( 0.000 0.664 0.566) 0.872 12.317 ( 0.000 -0.194 -0.056) 0.202 15.306 ( 0.000 -0.660 0.127) 0.672 15.312 ( 0.000 -0.745 -0.177) 0.766 15.532 ( 0.000 -0.574 0.248) 0.626 15.746 ( 0.000 -5.857 -4.365) 7.305 15.873 ( 0.000 0.407 -1.141) 1.212 15.879 ( 0.000 0.111 -0.543) 0.554 16.065 ( 0.000 -4.875 0.002) 4.875 16.067 ( 0.000 -5.701 0.162) 5.704 16.398 ( 0.000 9.201 3.954) 10.015 16.606 ( 0.000 2.499 -0.446) 2.539 16.626 ( 0.000 6.235 1.240) 6.357 16.799 ( 0.000 6.739 -6.302) 9.226 ======================= Grid point 31 (14/36) ======================= q-point: ( 0.25 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 11.379 11.725 13.162) 20.981 0.846 ( 14.296 12.225 9.404) 21.030 1.326 ( -4.721 4.426 7.884) 10.199 1.396 ( -0.229 13.190 6.887) 14.882 1.416 ( 2.234 12.804 8.852) 15.726 1.593 ( 1.688 -1.070 1.883) 2.746 1.599 ( -2.856 -2.457 0.346) 3.783 1.703 ( 0.758 -5.220 0.949) 5.359 1.718 ( 2.383 -3.993 2.182) 5.137 1.767 ( 1.754 1.658 1.309) 2.746 1.858 ( -1.983 -0.307 -1.007) 2.245 1.878 ( 0.201 1.575 -5.466) 5.692 1.935 ( 1.979 -1.454 1.116) 2.697 1.991 ( -1.145 -2.300 4.909) 5.541 2.033 ( -3.981 1.303 -1.608) 4.487 2.043 ( -1.061 2.604 0.587) 2.873 2.075 ( 0.822 2.071 3.508) 4.156 2.122 ( 0.012 1.043 1.870) 2.141 2.186 ( 0.651 -0.089 1.305) 1.461 2.219 ( -1.760 0.535 -0.870) 2.035 2.239 ( -1.956 3.470 -1.701) 4.332 2.260 ( -2.439 0.657 0.670) 2.614 2.281 ( 0.140 6.991 -0.025) 6.993 2.304 ( 4.006 3.310 0.266) 5.204 2.368 ( 0.181 4.562 0.052) 4.566 2.444 ( -4.278 6.191 3.837) 8.447 2.490 ( -1.350 3.098 -0.068) 3.380 2.561 ( 6.024 2.593 1.424) 6.711 2.609 ( -3.372 1.388 3.426) 5.003 2.650 ( 2.907 -4.830 -0.008) 5.637 2.743 ( -0.849 -0.290 -0.256) 0.933 2.816 ( -2.559 -2.009 2.977) 4.410 2.843 ( 1.412 1.822 -0.803) 2.441 2.941 ( -1.602 0.656 -2.116) 2.734 3.137 ( 1.031 -3.488 -1.246) 3.845 3.176 ( -1.195 -7.663 -0.430) 7.768 3.361 ( 0.001 0.626 3.111) 3.173 3.381 ( 4.586 -5.330 -1.891) 7.281 3.406 ( 2.665 -2.027 0.790) 3.440 3.512 ( 5.617 1.799 1.030) 5.987 3.542 ( 0.280 2.619 0.699) 2.725 3.600 ( -0.677 3.397 -1.295) 3.698 3.651 ( -1.798 -1.185 -4.465) 4.957 3.691 ( 0.902 -0.966 -3.176) 3.440 3.749 ( -2.491 0.555 -0.904) 2.707 3.766 ( -0.601 -1.309 -1.225) 1.890 3.793 ( 1.147 0.801 1.295) 1.907 3.794 ( -0.035 0.856 -3.481) 3.585 3.898 ( -1.872 -1.616 -1.780) 3.047 3.932 ( -3.303 -2.055 2.646) 4.705 3.990 ( 1.168 -3.674 0.706) 3.919 4.058 ( -1.809 -3.788 -3.133) 5.238 4.183 ( 3.234 2.771 -6.000) 7.358 4.237 ( 2.603 -0.451 -2.820) 3.864 4.284 ( 1.734 1.854 -2.452) 3.529 4.344 ( 3.677 -0.869 -2.498) 4.530 4.380 ( 0.947 4.450 1.547) 4.805 4.450 ( -1.757 2.568 -1.621) 3.508 4.480 ( 1.870 3.757 0.235) 4.203 4.549 ( -1.971 -0.511 -2.638) 3.333 4.605 ( 3.163 1.937 1.200) 3.898 4.634 ( 2.768 -0.188 -0.079) 2.775 4.703 ( 0.999 -3.322 1.853) 3.933 4.807 ( -1.294 -5.161 3.506) 6.372 4.871 ( -1.153 -4.332 -1.370) 4.688 4.915 ( -4.942 -4.286 4.369) 7.867 5.115 ( -8.751 0.581 0.760) 8.803 5.205 ( -16.466 5.662 2.385) 17.575 5.393 ( 0.823 4.197 3.281) 5.390 5.497 ( -3.918 3.312 6.708) 8.445 5.742 ( 5.102 -1.618 1.879) 5.673 5.769 ( 3.960 -1.393 2.438) 4.855 5.773 ( 4.241 -0.912 0.367) 4.354 5.916 ( -0.368 -2.131 -1.850) 2.846 5.985 ( -4.208 0.072 1.291) 4.402 5.995 ( -2.595 -0.616 -0.249) 2.678 6.048 ( 0.888 1.872 -2.541) 3.279 6.088 ( 0.285 1.295 -2.996) 3.276 6.179 ( 3.412 -1.157 -7.831) 8.620 6.246 ( -0.307 -1.581 -4.147) 4.449 7.145 ( 0.962 1.241 0.903) 1.811 7.195 ( -1.125 -0.016 0.201) 1.143 7.223 ( 0.736 -1.868 -1.443) 2.473 7.272 ( 0.618 -1.267 -0.986) 1.721 7.354 ( 1.119 -0.917 -0.281) 1.474 7.397 ( -0.359 -0.623 -0.040) 0.720 7.462 ( 0.963 -1.553 0.927) 2.049 7.510 ( 0.109 -0.510 -0.723) 0.891 7.541 ( 0.184 0.815 0.694) 1.086 7.578 ( -1.741 0.611 0.273) 1.865 7.633 ( 0.847 -0.664 0.439) 1.162 7.701 ( -1.383 -1.442 -1.238) 2.350 12.234 ( 0.979 0.696 0.520) 1.309 12.271 ( -0.798 0.777 0.560) 1.247 12.285 ( 1.257 -0.325 -0.237) 1.320 12.320 ( 0.049 -0.336 -0.115) 0.358 15.341 ( 3.052 -0.574 -0.282) 3.118 15.432 ( 7.120 -3.532 -3.291) 8.603 15.512 ( -0.781 -2.148 0.022) 2.286 15.713 ( -3.105 -6.166 -4.410) 8.192 15.877 ( 0.330 0.128 -0.891) 0.959 15.882 ( 0.184 -0.013 -0.497) 0.530 16.067 ( 0.149 -5.068 -0.120) 5.071 16.069 ( 0.109 -5.502 -0.111) 5.504 16.415 ( 1.777 9.697 3.847) 10.583 16.589 ( -2.682 5.677 0.026) 6.279 16.620 ( -0.327 4.566 1.062) 4.699 16.679 ( -6.678 8.792 -0.248) 11.043 ======================= Grid point 32 (15/36) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -8.276 6.662 8.935) 13.882 1.069 ( 8.276 6.662 8.935) 13.882 1.180 ( -8.988 9.639 5.852) 14.420 1.180 ( 8.988 9.639 5.852) 14.420 1.539 ( -1.850 -2.831 2.462) 4.183 1.539 ( 1.850 -2.831 2.462) 4.183 1.722 ( -2.314 -2.664 -0.552) 3.572 1.722 ( 2.314 -2.664 -0.552) 3.572 1.802 ( -2.524 1.267 1.075) 3.022 1.802 ( 2.524 1.267 1.075) 3.022 1.873 ( -10.999 3.919 4.027) 12.351 1.873 ( 10.999 3.919 4.027) 12.351 1.931 ( -4.683 0.004 0.214) 4.688 1.931 ( 4.683 0.004 0.214) 4.688 1.993 ( -4.285 1.851 1.405) 4.875 1.993 ( 4.285 1.851 1.405) 4.875 2.121 ( -2.881 0.541 5.079) 5.864 2.121 ( 2.881 0.541 5.079) 5.864 2.161 ( -1.119 6.617 1.139) 6.807 2.161 ( 1.119 6.617 1.139) 6.807 2.218 ( -0.957 0.098 -2.717) 2.882 2.218 ( 0.957 0.098 -2.717) 2.882 2.317 ( -3.354 7.260 3.140) 8.592 2.317 ( 3.354 7.260 3.140) 8.592 2.366 ( -1.938 3.849 -1.127) 4.454 2.366 ( 1.938 3.849 -1.127) 4.454 2.508 ( -2.878 3.278 1.135) 4.507 2.508 ( 2.878 3.278 1.135) 4.507 2.696 ( -2.157 -4.340 -0.710) 4.898 2.696 ( 2.157 -4.340 -0.710) 4.898 2.758 ( -2.524 -1.632 1.326) 3.285 2.758 ( 2.524 -1.632 1.326) 3.285 2.892 ( -2.871 1.193 -1.548) 3.473 2.892 ( 2.871 1.193 -1.548) 3.473 3.152 ( -1.570 -6.134 -1.534) 6.515 3.152 ( 1.570 -6.134 -1.534) 6.515 3.381 ( -1.473 -2.397 3.940) 4.842 3.381 ( 1.473 -2.397 3.940) 4.842 3.523 ( -4.103 -1.531 -1.397) 4.597 3.523 ( 4.103 -1.531 -1.397) 4.597 3.584 ( -2.715 0.309 -3.224) 4.226 3.584 ( 2.715 0.309 -3.224) 4.226 3.646 ( -5.685 2.568 0.083) 6.239 3.646 ( 5.685 2.568 0.083) 6.239 3.732 ( -1.710 0.364 -1.541) 2.330 3.732 ( 1.710 0.364 -1.541) 2.330 3.835 ( -0.913 1.143 -2.168) 2.615 3.835 ( 0.913 1.143 -2.168) 2.615 3.859 ( -1.636 -3.068 0.578) 3.524 3.859 ( 1.636 -3.068 0.578) 3.524 4.023 ( -1.673 -4.233 -1.416) 4.767 4.023 ( 1.673 -4.233 -1.416) 4.767 4.242 ( -2.160 4.215 -4.550) 6.568 4.242 ( 2.160 4.215 -4.550) 6.568 4.339 ( -3.434 1.066 -4.657) 5.883 4.339 ( 3.434 1.066 -4.657) 5.883 4.446 ( -2.143 2.264 1.826) 3.613 4.446 ( 2.143 2.264 1.826) 3.613 4.495 ( -0.782 -0.059 -1.765) 1.931 4.495 ( 0.782 -0.059 -1.765) 1.931 4.698 ( -3.496 -0.919 4.523) 5.790 4.698 ( 3.496 -0.919 4.523) 5.790 4.725 ( -5.786 -1.302 3.733) 7.007 4.725 ( 5.786 -1.302 3.733) 7.007 4.842 ( -5.936 1.662 -1.817) 6.427 4.842 ( 5.936 1.662 -1.817) 6.427 5.008 ( -3.796 -3.253 1.902) 5.348 5.008 ( 3.796 -3.253 1.902) 5.348 5.428 ( -2.413 4.507 4.844) 7.043 5.428 ( 2.413 4.507 4.844) 7.043 5.810 ( -0.231 -4.006 1.896) 4.438 5.810 ( 0.231 -4.006 1.896) 4.438 5.896 ( -2.935 0.895 0.270) 3.080 5.896 ( 2.935 0.895 0.270) 3.080 5.919 ( -2.813 0.035 0.149) 2.817 5.919 ( 2.813 0.035 0.149) 2.817 6.075 ( -1.407 1.110 -2.321) 2.932 6.075 ( 1.407 1.110 -2.321) 2.932 6.229 ( -1.335 -1.278 -6.749) 6.997 6.229 ( 1.335 -1.278 -6.749) 6.997 7.169 ( -1.250 0.439 0.349) 1.370 7.169 ( 1.250 0.439 0.349) 1.370 7.254 ( -1.801 -2.282 -1.037) 3.086 7.254 ( 1.801 -2.282 -1.037) 3.086 7.379 ( -1.192 -1.341 -0.278) 1.816 7.379 ( 1.192 -1.341 -0.278) 1.816 7.495 ( -1.704 0.342 1.976) 2.632 7.495 ( 1.704 0.342 1.976) 2.632 7.548 ( -0.829 0.193 -0.671) 1.084 7.548 ( 0.829 0.193 -0.671) 1.084 7.664 ( -1.906 -1.140 -0.809) 2.364 7.664 ( 1.906 -1.140 -0.809) 2.364 12.254 ( -0.869 0.859 0.608) 1.365 12.254 ( 0.869 0.859 0.608) 1.365 12.311 ( -0.957 -0.431 -0.213) 1.071 12.311 ( 0.957 -0.431 -0.213) 1.071 15.419 ( -3.854 -0.114 -0.319) 3.869 15.419 ( 3.854 -0.114 -0.319) 3.869 15.616 ( -6.072 -6.961 -4.401) 10.232 15.616 ( 6.072 -6.961 -4.401) 10.232 15.883 ( -0.148 -0.125 -0.531) 0.565 15.883 ( 0.148 -0.125 -0.531) 0.565 16.070 ( -0.075 -5.290 -0.322) 5.301 16.070 ( 0.075 -5.290 -0.322) 5.301 16.483 ( -4.840 10.510 3.152) 11.993 16.483 ( 4.840 10.510 3.152) 11.993 16.622 ( -0.642 4.527 0.635) 4.616 16.622 ( 0.642 4.527 0.635) 4.616 ======================= Grid point 35 (16/36) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.000 18.490 7.619) 19.998 1.031 ( 0.000 16.481 8.587) 18.583 1.349 ( 0.000 -12.584 4.677) 13.425 1.364 ( 0.000 -10.660 5.592) 12.038 1.535 ( 0.000 -0.536 0.373) 0.654 1.537 ( 0.000 -2.960 2.115) 3.638 1.606 ( 0.000 -1.786 0.217) 1.800 1.610 ( 0.000 -2.182 1.415) 2.600 1.836 ( 0.000 1.740 -1.637) 2.389 1.844 ( 0.000 8.073 -2.145) 8.353 1.887 ( 0.000 0.683 -0.483) 0.837 1.917 ( 0.000 15.756 4.356) 16.347 1.969 ( 0.000 -2.055 3.213) 3.814 2.006 ( 0.000 4.888 -7.109) 8.627 2.045 ( 0.000 -0.319 1.597) 1.628 2.078 ( 0.000 -1.920 0.731) 2.054 2.098 ( 0.000 0.794 4.223) 4.297 2.153 ( 0.000 -3.565 -4.868) 6.034 2.186 ( 0.000 4.166 5.071) 6.563 2.211 ( 0.000 1.205 0.979) 1.553 2.247 ( 0.000 -0.594 3.488) 3.538 2.347 ( 0.000 2.889 -3.635) 4.644 2.366 ( 0.000 2.734 -0.420) 2.766 2.378 ( 0.000 -6.364 2.820) 6.961 2.469 ( 0.000 4.868 -1.426) 5.073 2.474 ( 0.000 2.513 -1.186) 2.779 2.488 ( 0.000 5.286 4.638) 7.032 2.578 ( 0.000 3.040 3.733) 4.814 2.620 ( 0.000 -3.561 2.893) 4.588 2.729 ( 0.000 9.113 0.067) 9.113 2.759 ( 0.000 -9.408 0.765) 9.439 2.815 ( 0.000 2.607 4.201) 4.944 2.819 ( 0.000 -0.042 -0.528) 0.530 2.951 ( 0.000 -10.528 4.464) 11.436 3.075 ( 0.000 0.645 -0.056) 0.648 3.088 ( 0.000 2.111 -1.196) 2.426 3.270 ( 0.000 0.104 1.402) 1.406 3.301 ( 0.000 -2.860 2.262) 3.646 3.460 ( 0.000 3.082 3.640) 4.770 3.504 ( 0.000 3.802 -1.567) 4.112 3.589 ( 0.000 -3.881 -0.831) 3.969 3.616 ( 0.000 -1.967 -5.306) 5.659 3.629 ( 0.000 3.989 0.032) 3.989 3.694 ( 0.000 -0.815 -2.093) 2.246 3.729 ( 0.000 -1.090 -1.628) 1.959 3.731 ( 0.000 -0.696 -3.666) 3.731 3.829 ( 0.000 1.301 0.777) 1.516 3.842 ( 0.000 0.274 -1.202) 1.233 3.886 ( 0.000 1.842 -2.056) 2.761 3.948 ( 0.000 0.343 -1.041) 1.096 3.958 ( 0.000 -0.498 1.285) 1.378 3.967 ( 0.000 -5.478 -3.402) 6.448 4.181 ( 0.000 0.028 -2.986) 2.986 4.187 ( 0.000 1.071 -7.479) 7.555 4.251 ( 0.000 -0.224 1.002) 1.027 4.267 ( 0.000 -1.145 -0.639) 1.311 4.459 ( 0.000 1.872 -5.733) 6.031 4.484 ( 0.000 -0.650 -6.024) 6.059 4.553 ( 0.000 1.256 0.328) 1.298 4.556 ( 0.000 -0.392 -1.750) 1.793 4.572 ( 0.000 2.383 1.693) 2.923 4.642 ( 0.000 2.361 2.468) 3.416 4.672 ( 0.000 -0.525 -0.324) 0.617 4.708 ( 0.000 -8.306 -0.618) 8.329 4.760 ( 0.000 2.040 6.217) 6.543 4.864 ( 0.000 -6.430 2.468) 6.888 5.384 ( 0.000 8.925 -2.415) 9.246 5.411 ( 0.000 2.751 2.580) 3.771 5.510 ( 0.000 -0.118 -0.276) 0.300 5.601 ( 0.000 2.501 7.079) 7.508 5.658 ( 0.000 -2.699 6.347) 6.897 5.664 ( 0.000 -5.304 -5.137) 7.383 5.712 ( 0.000 -4.526 -2.661) 5.250 5.728 ( 0.000 -1.553 -0.121) 1.558 6.020 ( 0.000 -0.175 -0.714) 0.736 6.025 ( 0.000 -0.349 -0.441) 0.563 6.094 ( 0.000 2.119 -0.228) 2.131 6.120 ( 0.000 -0.515 -3.587) 3.624 6.120 ( 0.000 2.664 -1.450) 3.033 6.193 ( 0.000 -3.406 -1.407) 3.685 7.167 ( 0.000 1.572 0.909) 1.816 7.202 ( 0.000 -1.631 0.162) 1.639 7.230 ( 0.000 0.147 0.233) 0.276 7.234 ( 0.000 -0.082 0.276) 0.287 7.373 ( 0.000 2.914 -3.253) 4.367 7.405 ( 0.000 -0.993 -1.279) 1.619 7.425 ( 0.000 1.805 -1.281) 2.213 7.474 ( 0.000 -2.100 -1.807) 2.770 7.571 ( 0.000 -0.405 -0.780) 0.878 7.579 ( 0.000 -1.597 -2.113) 2.649 7.613 ( 0.000 1.865 3.889) 4.313 7.671 ( 0.000 -2.663 1.414) 3.015 12.241 ( 0.000 1.033 0.358) 1.093 12.259 ( 0.000 -0.696 -0.015) 0.696 12.299 ( 0.000 0.735 0.401) 0.837 12.311 ( 0.000 -0.400 0.168) 0.434 15.294 ( 0.000 -0.339 0.016) 0.339 15.296 ( 0.000 -0.550 -0.094) 0.558 15.548 ( 0.000 2.111 -0.050) 2.112 15.624 ( 0.000 -5.014 -1.018) 5.116 15.899 ( 0.000 1.843 -1.104) 2.148 15.899 ( 0.000 2.164 -1.596) 2.689 15.962 ( 0.000 -3.993 -0.741) 4.061 15.968 ( 0.000 -4.061 -0.949) 4.170 16.569 ( 0.000 6.066 1.426) 6.232 16.637 ( 0.000 -0.420 -0.065) 0.425 16.761 ( 0.000 5.678 0.296) 5.686 16.842 ( 0.000 -1.553 -1.875) 2.435 ======================= Grid point 36 (17/36) ======================= q-point: ( 0.25 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 6.350 14.167 7.785) 17.367 1.130 ( 8.667 14.463 5.799) 17.831 1.377 ( 2.463 -10.200 3.965) 11.217 1.388 ( 0.546 -3.608 4.979) 6.173 1.475 ( -4.443 -1.274 2.015) 5.042 1.536 ( -1.581 -4.374 1.908) 5.027 1.555 ( -4.052 -0.690 0.640) 4.160 1.602 ( -0.886 -3.877 2.424) 4.657 1.804 ( 0.975 3.479 -1.355) 3.859 1.843 ( -1.079 0.739 -1.232) 1.797 1.886 ( -0.357 1.676 2.899) 3.367 1.919 ( -2.574 -1.281 1.493) 3.239 1.955 ( -1.179 3.511 -3.389) 5.020 1.999 ( 2.122 5.083 0.047) 5.509 2.065 ( 1.649 0.143 1.119) 1.998 2.081 ( -1.786 1.874 0.815) 2.714 2.121 ( 3.010 3.621 2.228) 5.209 2.144 ( -2.211 2.974 -1.872) 4.152 2.192 ( 0.108 1.346 1.454) 1.984 2.225 ( 0.740 0.785 -0.586) 1.228 2.266 ( 2.077 0.667 3.486) 4.112 2.297 ( 0.122 3.012 -0.958) 3.163 2.381 ( 0.999 -0.956 -0.007) 1.382 2.409 ( 2.037 -7.051 3.101) 7.967 2.479 ( 1.256 10.524 4.164) 11.387 2.497 ( 2.037 6.228 0.276) 6.559 2.530 ( 2.095 1.514 -2.026) 3.284 2.597 ( 1.473 -0.026 2.370) 2.791 2.624 ( -0.128 -0.563 1.324) 1.444 2.742 ( 1.325 5.178 0.965) 5.431 2.774 ( 0.343 -0.969 0.376) 1.095 2.785 ( -2.982 3.477 2.594) 5.264 2.820 ( -0.218 -1.012 0.620) 1.207 2.950 ( -0.254 -6.692 3.110) 7.384 2.989 ( -4.834 -0.682 0.650) 4.925 3.077 ( -2.639 -3.484 -0.171) 4.374 3.302 ( 2.816 -1.428 0.967) 3.302 3.320 ( 2.239 -2.715 1.996) 4.045 3.413 ( -2.663 3.086 2.091) 4.581 3.522 ( -2.903 -5.737 0.521) 6.451 3.582 ( 2.679 2.557 -2.776) 4.628 3.615 ( 0.862 1.097 -3.964) 4.203 3.661 ( 1.752 1.785 -0.837) 2.638 3.711 ( 0.506 0.848 -1.998) 2.228 3.725 ( 0.201 -2.313 -0.829) 2.465 3.732 ( -0.286 -1.108 -2.246) 2.521 3.800 ( -2.692 -0.013 -0.180) 2.698 3.819 ( -2.115 -1.125 -0.443) 2.436 3.881 ( 0.348 3.463 -1.885) 3.958 3.942 ( -1.295 0.679 -0.636) 1.594 3.950 ( -0.096 -1.474 -1.276) 1.952 3.958 ( -0.447 -2.903 -1.417) 3.261 4.229 ( 4.167 0.265 -4.007) 5.787 4.235 ( 4.008 0.869 -7.517) 8.563 4.299 ( 3.782 0.351 -1.037) 3.937 4.319 ( 4.203 -1.309 -2.341) 4.986 4.448 ( -0.966 1.842 -4.667) 5.109 4.466 ( -1.905 -0.321 -4.405) 4.810 4.541 ( -1.468 0.220 -2.043) 2.525 4.545 ( -1.158 0.412 -1.066) 1.627 4.614 ( 1.396 0.581 -0.036) 1.513 4.657 ( 0.691 -0.341 3.503) 3.586 4.691 ( 5.102 1.741 2.437) 5.916 4.724 ( -1.208 -0.397 3.958) 4.157 4.772 ( 4.417 -4.305 1.040) 6.255 4.797 ( -5.011 -5.136 2.923) 7.749 5.176 ( -12.620 4.242 0.812) 13.339 5.244 ( -15.182 -1.323 1.307) 15.295 5.509 ( 1.617 6.624 1.593) 7.002 5.582 ( -1.300 4.460 5.971) 7.566 5.657 ( 1.684 -5.791 1.776) 6.287 5.692 ( 0.879 -4.824 4.301) 6.523 5.801 ( 7.027 2.365 -1.668) 7.599 5.862 ( 4.743 -3.063 -3.051) 6.418 5.977 ( -3.287 -0.197 0.228) 3.301 5.983 ( -2.819 -0.568 -0.121) 2.879 6.100 ( 0.455 2.811 -2.874) 4.045 6.119 ( 0.384 1.483 -2.797) 3.189 6.149 ( 1.517 -1.016 -4.096) 4.484 6.192 ( -0.118 -3.301 -2.511) 4.150 7.168 ( 0.251 0.855 0.893) 1.262 7.191 ( -0.542 -1.308 0.012) 1.417 7.203 ( -1.518 0.880 0.758) 1.911 7.230 ( -1.008 -1.825 0.994) 2.310 7.389 ( 1.064 2.740 -3.104) 4.275 7.407 ( 0.272 1.305 -1.737) 2.190 7.442 ( 1.328 -0.252 -0.939) 1.646 7.478 ( 0.148 -2.298 -1.750) 2.892 7.565 ( -0.262 0.227 -1.152) 1.203 7.590 ( 0.641 -1.107 -0.802) 1.510 7.599 ( -1.067 1.089 3.207) 3.551 7.655 ( -1.426 -2.720 1.148) 3.278 12.254 ( 1.061 1.045 0.338) 1.527 12.273 ( 1.133 -0.739 -0.016) 1.353 12.292 ( -0.536 0.989 0.401) 1.194 12.310 ( -0.212 -0.662 0.129) 0.707 15.336 ( 3.745 0.337 -0.073) 3.761 15.363 ( 5.475 -2.321 -0.476) 5.966 15.516 ( -2.953 1.889 -0.003) 3.505 15.588 ( -3.317 -4.945 -0.988) 6.036 15.899 ( 0.110 2.007 -1.232) 2.358 15.902 ( 0.114 1.981 -1.292) 2.368 15.964 ( 0.151 -4.056 -0.855) 4.148 15.968 ( 0.015 -4.092 -0.991) 4.211 16.589 ( 2.004 5.903 1.344) 6.377 16.649 ( 1.172 0.199 -0.070) 1.191 16.732 ( -2.540 4.613 0.459) 5.286 16.780 ( -4.870 0.703 -0.750) 4.977 ======================= Grid point 37 (18/36) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -4.431 9.350 5.514) 11.724 1.250 ( 4.431 9.350 5.514) 11.724 1.367 ( -5.289 7.757 3.079) 9.881 1.367 ( 5.289 7.757 3.079) 9.881 1.438 ( -2.792 -6.052 2.989) 7.305 1.438 ( 2.792 -6.052 2.989) 7.305 1.571 ( -2.028 -9.126 2.375) 9.645 1.571 ( 2.028 -9.126 2.375) 9.645 1.831 ( -1.056 1.853 0.733) 2.255 1.831 ( 1.056 1.853 0.733) 2.255 1.873 ( -1.397 -1.808 1.052) 2.516 1.873 ( 1.397 -1.808 1.052) 2.516 1.982 ( -3.617 3.271 -1.179) 5.017 1.982 ( 3.617 3.271 -1.179) 5.017 2.056 ( -2.367 -3.005 -0.996) 3.953 2.056 ( 2.367 -3.005 -0.996) 3.953 2.152 ( -2.295 6.353 1.302) 6.879 2.152 ( 2.295 6.353 1.302) 6.879 2.213 ( -1.998 0.157 0.669) 2.113 2.213 ( 1.998 0.157 0.669) 2.113 2.313 ( -1.172 3.789 0.581) 4.009 2.313 ( 1.172 3.789 0.581) 4.009 2.415 ( -1.284 -3.096 1.456) 3.654 2.415 ( 1.284 -3.096 1.456) 3.654 2.531 ( -2.742 5.475 0.226) 6.127 2.531 ( 2.742 5.475 0.226) 6.127 2.582 ( -3.629 8.857 1.816) 9.742 2.582 ( 3.629 8.857 1.816) 9.742 2.641 ( -4.210 1.930 2.227) 5.139 2.641 ( 4.210 1.930 2.227) 5.139 2.783 ( -0.518 3.508 0.746) 3.624 2.783 ( 0.518 3.508 0.746) 3.624 2.866 ( -5.234 -2.749 0.444) 5.929 2.866 ( 5.234 -2.749 0.444) 5.929 3.001 ( -3.399 -8.592 1.607) 9.379 3.001 ( 3.399 -8.592 1.607) 9.379 3.355 ( -2.467 0.569 2.064) 3.267 3.355 ( 2.467 0.569 2.064) 3.267 3.418 ( -5.510 -5.150 -0.500) 7.559 3.418 ( 5.510 -5.151 -0.500) 7.559 3.646 ( -0.602 2.946 -2.851) 4.143 3.646 ( 0.602 2.946 -2.851) 4.143 3.681 ( -2.918 -0.103 -1.875) 3.470 3.681 ( 2.918 -0.103 -1.875) 3.470 3.726 ( -1.224 0.671 0.187) 1.408 3.726 ( 1.224 0.671 0.187) 1.408 3.776 ( -1.121 -3.254 -0.919) 3.562 3.776 ( 1.121 -3.254 -0.919) 3.562 3.907 ( -1.813 2.819 -0.758) 3.437 3.907 ( 1.813 2.819 -0.758) 3.437 3.950 ( -0.219 -2.077 -1.515) 2.580 3.950 ( 0.219 -2.077 -1.515) 2.580 4.312 ( -1.348 2.410 -6.910) 7.441 4.312 ( 1.348 2.410 -6.910) 7.441 4.343 ( -2.506 -0.627 -6.642) 7.127 4.343 ( 2.506 -0.627 -6.642) 7.127 4.470 ( -3.063 0.435 -0.513) 3.136 4.470 ( 3.063 0.435 -0.513) 3.136 4.483 ( -3.119 -0.978 -1.138) 3.461 4.483 ( 3.119 -0.978 -1.138) 3.461 4.664 ( -1.986 -0.829 1.007) 2.376 4.664 ( 1.986 -0.829 1.007) 2.376 4.688 ( -1.495 -2.448 4.108) 5.010 4.688 ( 1.495 -2.448 4.107) 5.010 4.897 ( -10.926 3.348 2.366) 11.670 4.897 ( 10.926 3.348 2.366) 11.670 4.957 ( -9.696 -2.065 2.570) 10.242 4.957 ( 9.696 -2.065 2.570) 10.242 5.547 ( -1.961 6.582 3.873) 7.885 5.547 ( 1.961 6.582 3.873) 7.885 5.693 ( -1.193 -6.670 3.209) 7.498 5.693 ( 1.193 -6.670 3.209) 7.498 5.914 ( -0.968 0.731 -0.981) 1.560 5.914 ( 0.968 0.731 -0.981) 1.560 5.922 ( -0.937 0.031 -0.410) 1.024 5.922 ( 0.937 0.031 -0.410) 1.024 6.114 ( -0.782 2.660 -3.297) 4.308 6.114 ( 0.782 2.660 -3.297) 4.308 6.180 ( -1.183 -3.142 -4.908) 5.946 6.180 ( 1.183 -3.142 -4.908) 5.946 7.178 ( -0.712 0.496 0.684) 1.105 7.178 ( 0.712 0.496 0.684) 1.105 7.201 ( -1.399 -1.923 0.977) 2.571 7.201 ( 1.399 -1.923 0.977) 2.571 7.407 ( -0.490 2.992 -2.430) 3.885 7.407 ( 0.490 2.992 -2.430) 3.885 7.470 ( -1.020 -2.396 -1.179) 2.859 7.470 ( 1.020 -2.396 -1.179) 2.859 7.570 ( -0.918 1.753 0.782) 2.128 7.570 ( 0.918 1.753 0.782) 2.128 7.619 ( -1.693 -2.679 0.481) 3.205 7.619 ( 1.693 -2.679 0.481) 3.205 12.276 ( -0.937 1.152 0.352) 1.526 12.276 ( 0.937 1.152 0.352) 1.526 12.298 ( -0.948 -0.833 0.058) 1.264 12.298 ( 0.948 -0.833 0.058) 1.264 15.430 ( -4.544 1.441 -0.101) 4.768 15.430 ( 4.544 1.441 -0.101) 4.768 15.490 ( -5.618 -4.439 -0.810) 7.206 15.490 ( 5.618 -4.439 -0.810) 7.206 15.902 ( -0.083 1.986 -1.173) 2.308 15.902 ( 0.083 1.986 -1.173) 2.308 15.967 ( -0.120 -4.123 -1.002) 4.245 15.967 ( 0.120 -4.123 -1.002) 4.245 16.653 ( -3.651 5.129 0.782) 6.344 16.653 ( 3.651 5.129 0.782) 6.344 16.694 ( -2.429 1.204 0.197) 2.718 16.694 ( 2.429 1.204 0.197) 2.718 ======================= Grid point 50 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 0.000 20.836) 20.836 0.857 ( 0.000 0.000 20.608) 20.608 1.423 ( 0.000 0.000 16.355) 16.355 1.467 ( 0.000 0.000 -5.625) 5.625 1.557 ( 0.000 0.000 7.916) 7.916 1.630 ( 0.000 0.000 -1.789) 1.789 1.675 ( 0.000 0.000 3.641) 3.641 1.679 ( 0.000 0.000 3.866) 3.866 1.721 ( 0.000 0.000 0.743) 0.743 1.727 ( 0.000 0.000 -0.973) 0.973 1.823 ( 0.000 0.000 -4.811) 4.811 1.876 ( 0.000 0.000 -1.362) 1.362 1.964 ( 0.000 0.000 0.467) 0.467 1.971 ( 0.000 0.000 -0.319) 0.319 1.997 ( 0.000 0.000 2.784) 2.784 2.112 ( 0.000 0.000 -1.312) 1.312 2.113 ( 0.000 0.000 -4.838) 4.838 2.118 ( 0.000 0.000 -1.183) 1.183 2.150 ( 0.000 0.000 0.875) 0.875 2.166 ( 0.000 0.000 4.521) 4.521 2.223 ( 0.000 0.000 6.454) 6.454 2.223 ( 0.000 0.000 -3.475) 3.475 2.301 ( 0.000 0.000 0.815) 0.815 2.305 ( 0.000 0.000 1.439) 1.439 2.346 ( 0.000 0.000 2.468) 2.468 2.414 ( 0.000 0.000 1.443) 1.443 2.472 ( 0.000 0.000 -1.069) 1.069 2.617 ( 0.000 0.000 -9.450) 9.450 2.692 ( 0.000 0.000 10.549) 10.549 2.739 ( 0.000 0.000 10.354) 10.354 2.803 ( 0.000 0.000 1.252) 1.252 2.825 ( 0.000 0.000 -0.627) 0.627 2.891 ( 0.000 0.000 -1.910) 1.910 2.894 ( 0.000 0.000 4.973) 4.973 3.051 ( 0.000 0.000 -4.099) 4.099 3.260 ( 0.000 0.000 -5.344) 5.344 3.320 ( 0.000 0.000 -2.655) 2.655 3.356 ( 0.000 0.000 5.636) 5.636 3.420 ( 0.000 0.000 -2.380) 2.380 3.454 ( 0.000 0.000 1.908) 1.908 3.491 ( 0.000 0.000 0.868) 0.868 3.514 ( 0.000 0.000 -1.292) 1.292 3.615 ( 0.000 0.000 -1.663) 1.663 3.665 ( 0.000 0.000 -5.818) 5.818 3.692 ( 0.000 0.000 -2.635) 2.635 3.744 ( 0.000 0.000 -0.402) 0.402 3.761 ( 0.000 0.000 -0.765) 0.765 3.862 ( 0.000 0.000 2.488) 2.488 3.867 ( 0.000 0.000 -9.687) 9.687 3.983 ( 0.000 0.000 8.272) 8.272 4.030 ( 0.000 0.000 0.230) 0.230 4.083 ( 0.000 0.000 -4.224) 4.224 4.146 ( 0.000 0.000 -5.515) 5.515 4.177 ( 0.000 0.000 -1.393) 1.393 4.192 ( 0.000 0.000 1.248) 1.248 4.323 ( 0.000 0.000 -6.001) 6.001 4.339 ( 0.000 0.000 0.695) 0.695 4.380 ( 0.000 0.000 1.255) 1.255 4.456 ( 0.000 0.000 4.259) 4.259 4.492 ( 0.000 0.000 -3.330) 3.330 4.552 ( 0.000 0.000 2.058) 2.058 4.582 ( 0.000 0.000 -1.190) 1.190 4.700 ( 0.000 0.000 -1.767) 1.767 4.778 ( 0.000 0.000 -5.574) 5.574 5.080 ( 0.000 0.000 4.878) 4.878 5.185 ( 0.000 0.000 7.786) 7.786 5.211 ( 0.000 0.000 -1.008) 1.008 5.373 ( 0.000 0.000 2.409) 2.409 5.576 ( 0.000 0.000 2.042) 2.042 5.603 ( 0.000 0.000 2.348) 2.348 5.680 ( 0.000 0.000 1.389) 1.389 5.738 ( 0.000 0.000 -1.497) 1.497 5.788 ( 0.000 0.000 -0.642) 0.642 5.852 ( 0.000 0.000 5.615) 5.615 5.952 ( 0.000 0.000 -8.408) 8.408 5.984 ( 0.000 0.000 0.321) 0.321 6.015 ( 0.000 0.000 -1.045) 1.045 6.026 ( 0.000 0.000 -2.576) 2.576 6.048 ( 0.000 0.000 0.788) 0.788 6.196 ( 0.000 0.000 -4.338) 4.338 7.134 ( 0.000 0.000 1.194) 1.194 7.186 ( 0.000 0.000 -1.708) 1.708 7.212 ( 0.000 0.000 0.032) 0.032 7.229 ( 0.000 0.000 -0.449) 0.449 7.409 ( 0.000 0.000 1.578) 1.578 7.467 ( 0.000 0.000 -1.773) 1.773 7.474 ( 0.000 0.000 4.206) 4.206 7.539 ( 0.000 0.000 0.341) 0.341 7.561 ( 0.000 0.000 0.825) 0.825 7.568 ( 0.000 0.000 -0.681) 0.681 7.582 ( 0.000 0.000 -0.159) 0.159 7.662 ( 0.000 0.000 -4.179) 4.179 12.229 ( 0.000 0.000 0.974) 0.974 12.262 ( 0.000 0.000 -0.674) 0.674 12.291 ( 0.000 0.000 0.843) 0.843 12.314 ( 0.000 0.000 -0.340) 0.340 15.319 ( 0.000 0.000 0.065) 0.065 15.319 ( 0.000 0.000 0.244) 0.244 15.545 ( 0.000 0.000 0.042) 0.042 15.666 ( 0.000 0.000 -6.607) 6.607 15.877 ( 0.000 0.000 0.112) 0.112 15.886 ( 0.000 0.000 -0.186) 0.186 16.137 ( 0.000 0.000 -0.575) 0.575 16.146 ( 0.000 0.000 -1.150) 1.150 16.403 ( 0.000 0.000 6.981) 6.981 16.573 ( 0.000 0.000 -1.963) 1.963 16.581 ( 0.000 0.000 1.587) 1.587 16.599 ( 0.000 0.000 0.655) 0.655 ======================= Grid point 51 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 9.950 0.000 17.076) 19.764 1.002 ( 11.513 0.000 16.448) 20.077 1.407 ( -5.734 0.000 1.646) 5.966 1.430 ( -5.383 0.000 5.819) 7.927 1.554 ( 4.735 0.000 8.255) 9.516 1.630 ( -1.873 0.000 1.788) 2.589 1.682 ( -4.925 0.000 -0.039) 4.925 1.700 ( 5.485 0.000 2.615) 6.076 1.738 ( 2.344 0.000 1.929) 3.036 1.749 ( 3.614 0.000 2.108) 4.184 1.796 ( 0.850 0.000 -0.339) 0.915 1.866 ( 0.514 0.000 -4.556) 4.584 1.962 ( 1.041 0.000 2.122) 2.364 2.022 ( 1.580 0.000 -3.993) 4.294 2.040 ( 1.300 0.000 0.458) 1.378 2.048 ( -4.561 0.000 -5.960) 7.505 2.057 ( -3.059 0.000 0.954) 3.205 2.068 ( -1.192 0.000 -0.643) 1.354 2.182 ( 0.641 0.000 7.811) 7.837 2.205 ( 2.319 0.000 0.572) 2.389 2.242 ( 1.897 0.000 4.773) 5.136 2.256 ( -2.426 0.000 0.435) 2.465 2.266 ( 2.017 0.000 0.165) 2.024 2.317 ( 0.624 0.000 -0.157) 0.643 2.354 ( -1.940 0.000 2.155) 2.899 2.404 ( -4.066 0.000 3.446) 5.330 2.443 ( 1.953 0.000 1.019) 2.203 2.647 ( 1.321 0.000 -9.176) 9.270 2.689 ( -3.371 0.000 7.082) 7.843 2.711 ( -4.941 0.000 5.095) 7.097 2.776 ( 1.392 0.000 9.212) 9.316 2.807 ( 0.405 0.000 1.322) 1.382 2.827 ( -0.054 0.000 -0.027) 0.061 2.896 ( -1.371 0.000 -3.048) 3.343 3.113 ( 2.571 0.000 -4.192) 4.918 3.217 ( -3.138 0.000 -3.918) 5.020 3.368 ( 3.943 0.000 -5.648) 6.888 3.402 ( 4.115 0.000 5.010) 6.483 3.438 ( 1.427 0.000 -4.125) 4.365 3.485 ( 2.899 0.000 1.681) 3.351 3.535 ( 1.446 0.000 -0.917) 1.713 3.540 ( 3.943 0.000 0.577) 3.985 3.599 ( -1.658 0.000 -0.677) 1.791 3.644 ( -3.015 0.000 -5.074) 5.902 3.713 ( -3.244 0.000 -0.200) 3.250 3.731 ( -2.508 0.000 -1.221) 2.790 3.743 ( 5.456 0.000 -2.151) 5.865 3.850 ( -0.804 0.000 3.232) 3.331 3.892 ( 1.318 0.000 -7.732) 7.843 3.906 ( -4.136 0.000 5.702) 7.044 4.076 ( -0.936 0.000 -4.932) 5.020 4.087 ( 2.780 0.000 2.279) 3.594 4.110 ( -2.863 0.000 -5.288) 6.013 4.174 ( -1.537 0.000 1.179) 1.937 4.198 ( 1.907 0.000 -2.391) 3.058 4.300 ( -1.958 0.000 -5.451) 5.792 4.372 ( 3.022 0.000 0.592) 3.080 4.413 ( 2.504 0.000 0.969) 2.685 4.471 ( 0.431 0.000 1.751) 1.804 4.493 ( 0.563 0.000 -1.357) 1.469 4.606 ( 5.243 0.000 2.136) 5.662 4.623 ( 4.458 0.000 0.241) 4.465 4.716 ( 1.350 0.000 -1.951) 2.372 4.771 ( -0.658 0.000 -4.597) 4.644 5.049 ( -10.944 0.000 5.605) 12.296 5.083 ( 0.516 0.000 3.868) 3.902 5.151 ( -18.449 0.000 3.197) 18.724 5.169 ( -3.084 0.000 0.136) 3.087 5.467 ( 0.967 0.000 8.187) 8.244 5.603 ( -4.739 0.000 6.714) 8.218 5.748 ( 5.258 0.000 0.160) 5.261 5.774 ( 3.032 0.000 -1.087) 3.221 5.880 ( 3.218 0.000 2.684) 4.191 5.916 ( 5.223 0.000 -5.529) 7.606 5.957 ( -2.275 0.000 0.474) 2.324 5.963 ( -0.165 0.000 -6.017) 6.019 5.989 ( -2.482 0.000 -0.968) 2.664 6.027 ( -1.105 0.000 0.525) 1.224 6.044 ( 2.028 0.000 -2.983) 3.607 6.175 ( -1.960 0.000 -4.158) 4.596 7.141 ( 0.700 0.000 0.597) 0.919 7.191 ( -0.552 0.000 -1.386) 1.492 7.201 ( 0.430 0.000 -0.041) 0.432 7.242 ( 0.140 0.000 -1.416) 1.423 7.434 ( 2.211 0.000 1.556) 2.704 7.479 ( 0.517 0.000 3.768) 3.803 7.488 ( 1.924 0.000 -1.578) 2.489 7.520 ( -1.227 0.000 1.289) 1.780 7.546 ( -1.556 0.000 0.979) 1.838 7.573 ( -1.029 0.000 -0.362) 1.091 7.589 ( 1.431 0.000 -1.586) 2.137 7.650 ( -1.075 0.000 -3.807) 3.956 12.241 ( 0.963 0.000 0.899) 1.317 12.273 ( 0.348 0.000 -0.351) 0.494 12.286 ( 0.234 0.000 0.680) 0.719 12.317 ( -0.024 0.000 -0.529) 0.530 15.346 ( 2.958 0.000 0.365) 2.981 15.398 ( 5.103 0.000 -2.341) 5.614 15.524 ( -1.416 0.000 -0.575) 1.528 15.639 ( -2.565 0.000 -6.543) 7.027 15.884 ( 0.522 0.000 0.003) 0.522 15.890 ( 0.311 0.000 -0.221) 0.382 16.138 ( 0.128 0.000 -0.666) 0.678 16.145 ( -0.124 0.000 -1.069) 1.077 16.404 ( 0.347 0.000 6.290) 6.299 16.515 ( -4.403 0.000 0.971) 4.508 16.582 ( 0.159 0.000 1.474) 1.482 16.595 ( -0.321 0.000 0.810) 0.872 ======================= Grid point 52 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -11.646 0.000 10.672) 15.796 1.217 ( 11.646 0.000 10.672) 15.796 1.244 ( -10.657 0.000 11.159) 15.430 1.244 ( 10.657 0.000 11.159) 15.430 1.613 ( -0.865 0.000 0.242) 0.899 1.613 ( 0.865 0.000 0.242) 0.899 1.665 ( -4.465 0.000 -2.499) 5.116 1.665 ( 4.465 0.000 -2.499) 5.116 1.802 ( -1.258 0.000 1.798) 2.194 1.802 ( 1.258 0.000 1.798) 2.194 1.928 ( -5.084 0.000 -8.485) 9.891 1.928 ( 5.084 0.000 -8.485) 9.891 1.953 ( -9.166 0.000 4.269) 10.111 1.953 ( 9.166 0.000 4.269) 10.111 2.013 ( -2.932 0.000 1.698) 3.388 2.013 ( 2.932 0.000 1.698) 3.388 2.055 ( -0.762 0.000 -1.615) 1.786 2.055 ( 0.762 0.000 -1.615) 1.786 2.219 ( -0.474 0.000 0.516) 0.701 2.219 ( 0.474 0.000 0.516) 0.701 2.232 ( -5.872 0.000 11.751) 13.137 2.232 ( 5.872 0.000 11.751) 13.137 2.312 ( -3.852 0.000 4.042) 5.583 2.312 ( 3.852 0.000 4.042) 5.583 2.313 ( -1.453 0.000 0.071) 1.455 2.313 ( 1.453 0.000 0.071) 1.455 2.516 ( -4.779 0.000 1.038) 4.890 2.516 ( 4.779 0.000 1.038) 4.890 2.706 ( -0.947 0.000 -1.495) 1.770 2.706 ( 0.947 0.000 -1.495) 1.770 2.819 ( -0.615 0.000 0.949) 1.130 2.819 ( 0.615 0.000 0.949) 1.130 2.838 ( -3.440 0.000 1.386) 3.709 2.838 ( 3.440 0.000 1.386) 3.709 3.156 ( -2.370 0.000 -4.020) 4.666 3.156 ( 2.370 0.000 -4.020) 4.666 3.445 ( -2.051 0.000 -6.235) 6.564 3.445 ( 2.051 0.000 -6.235) 6.564 3.501 ( -3.947 0.000 3.549) 5.308 3.501 ( 3.947 0.000 3.549) 5.308 3.572 ( -2.828 0.000 -2.025) 3.478 3.572 ( 2.828 0.000 -2.025) 3.478 3.593 ( -2.522 0.000 -0.886) 2.673 3.593 ( 2.522 0.000 -0.886) 2.673 3.664 ( -2.580 0.000 0.092) 2.582 3.664 ( 2.580 0.000 0.092) 2.582 3.849 ( -1.129 0.000 4.270) 4.417 3.849 ( 1.129 0.000 4.270) 4.417 3.864 ( -4.587 0.000 -3.716) 5.903 3.864 ( 4.587 0.000 -3.716) 5.903 4.064 ( -0.890 0.000 -6.022) 6.087 4.064 ( 0.890 0.000 -6.022) 6.087 4.136 ( -1.983 0.000 1.613) 2.556 4.136 ( 1.983 0.000 1.613) 2.556 4.249 ( -2.684 0.000 -4.117) 4.915 4.249 ( 2.684 0.000 -4.117) 4.915 4.434 ( -1.648 0.000 -0.489) 1.719 4.434 ( 1.648 0.000 -0.489) 1.719 4.484 ( -1.488 0.000 0.677) 1.635 4.484 ( 1.488 0.000 0.677) 1.635 4.748 ( -1.494 0.000 -2.863) 3.229 4.748 ( 1.494 0.000 -2.863) 3.229 4.771 ( -2.968 0.000 2.631) 3.967 4.771 ( 2.968 0.000 2.631) 3.967 4.826 ( -3.765 0.000 4.378) 5.774 4.826 ( 3.765 0.000 4.378) 5.774 5.110 ( -2.140 0.000 1.925) 2.878 5.110 ( 2.140 0.000 1.925) 2.878 5.512 ( -3.267 0.000 8.245) 8.869 5.512 ( 3.267 0.000 8.245) 8.869 5.829 ( -0.322 0.000 -0.990) 1.041 5.829 ( 0.322 0.000 -0.990) 1.041 5.928 ( -1.576 0.000 0.106) 1.579 5.928 ( 1.576 0.000 0.106) 1.579 5.931 ( -2.200 0.000 -2.831) 3.586 5.931 ( 2.200 0.000 -2.831) 3.586 5.996 ( -2.081 0.000 -1.339) 2.475 5.996 ( 2.081 0.000 -1.339) 2.475 6.114 ( -3.650 0.000 -4.161) 5.535 6.114 ( 3.650 0.000 -4.161) 5.535 7.164 ( -1.432 0.000 -0.058) 1.433 7.164 ( 1.432 0.000 -0.058) 1.433 7.226 ( -1.315 0.000 -1.417) 1.933 7.226 ( 1.315 0.000 -1.417) 1.933 7.492 ( -2.929 0.000 1.398) 3.245 7.492 ( 2.929 0.000 1.398) 3.245 7.496 ( -1.012 0.000 2.648) 2.835 7.496 ( 1.012 0.000 2.648) 2.835 7.538 ( -2.104 0.000 -0.867) 2.276 7.538 ( 2.104 0.000 -0.867) 2.276 7.621 ( -1.566 0.000 -2.828) 3.233 7.621 ( 1.566 0.000 -2.828) 3.233 12.262 ( -0.893 0.000 0.940) 1.296 12.262 ( 0.893 0.000 0.940) 1.296 12.307 ( -0.966 0.000 -0.575) 1.124 12.307 ( 0.966 0.000 -0.575) 1.124 15.418 ( -3.102 0.000 0.312) 3.117 15.418 ( 3.102 0.000 0.312) 3.117 15.561 ( -4.427 0.000 -5.731) 7.242 15.561 ( 4.427 0.000 -5.731) 7.242 15.893 ( -0.182 0.000 -0.181) 0.257 15.893 ( 0.182 0.000 -0.181) 0.257 16.142 ( -0.174 0.000 -0.873) 0.890 16.142 ( 0.174 0.000 -0.873) 0.890 16.433 ( -2.713 0.000 4.361) 5.136 16.433 ( 2.713 0.000 4.361) 5.136 16.588 ( -0.346 0.000 1.163) 1.213 16.588 ( 0.346 0.000 1.163) 1.213 ======================= Grid point 55 (22/36) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.000 9.352 17.169) 19.551 0.994 ( 0.000 9.741 15.239) 18.086 1.485 ( 0.000 1.179 -4.476) 4.629 1.538 ( 0.000 2.590 1.501) 2.994 1.558 ( 0.000 3.478 4.773) 5.906 1.624 ( 0.000 -5.061 2.763) 5.766 1.695 ( 0.000 6.186 4.095) 7.419 1.708 ( 0.000 -1.868 1.390) 2.328 1.719 ( 0.000 1.741 1.311) 2.179 1.763 ( 0.000 6.351 3.384) 7.196 1.793 ( 0.000 -1.299 -2.370) 2.703 1.837 ( 0.000 -8.860 4.578) 9.972 1.977 ( 0.000 3.305 -4.771) 5.804 1.981 ( 0.000 -2.004 4.185) 4.640 2.031 ( 0.000 5.023 0.011) 5.023 2.078 ( 0.000 2.039 -1.908) 2.792 2.159 ( 0.000 5.664 -2.827) 6.330 2.162 ( 0.000 -6.415 -1.123) 6.512 2.182 ( 0.000 2.302 1.021) 2.519 2.184 ( 0.000 1.765 3.095) 3.562 2.228 ( 0.000 -0.933 -0.683) 1.157 2.247 ( 0.000 2.699 3.730) 4.604 2.292 ( 0.000 8.969 1.940) 9.177 2.301 ( 0.000 4.351 -1.107) 4.489 2.382 ( 0.000 -0.755 1.455) 1.639 2.504 ( 0.000 6.693 1.818) 6.935 2.524 ( 0.000 0.291 -1.045) 1.084 2.616 ( 0.000 2.115 -2.465) 3.249 2.624 ( 0.000 -4.021 8.399) 9.312 2.756 ( 0.000 0.055 9.349) 9.349 2.762 ( 0.000 -1.957 -3.371) 3.898 2.825 ( 0.000 2.874 3.548) 4.567 2.916 ( 0.000 -0.410 0.113) 0.425 2.983 ( 0.000 5.301 1.921) 5.638 3.079 ( 0.000 1.754 -1.265) 2.163 3.148 ( 0.000 -7.402 -3.644) 8.251 3.284 ( 0.000 -1.026 -0.148) 1.036 3.397 ( 0.000 -2.113 -0.740) 2.239 3.400 ( 0.000 1.437 0.962) 1.729 3.495 ( 0.000 0.407 1.766) 1.812 3.505 ( 0.000 1.938 -3.096) 3.653 3.552 ( 0.000 4.129 0.905) 4.227 3.650 ( 0.000 -1.917 -4.133) 4.556 3.652 ( 0.000 2.085 -0.477) 2.139 3.671 ( 0.000 -0.396 -1.321) 1.379 3.733 ( 0.000 -0.969 -1.246) 1.579 3.787 ( 0.000 1.587 -1.704) 2.329 3.811 ( 0.000 -2.126 -3.800) 4.354 3.854 ( 0.000 -1.575 -0.599) 1.685 4.004 ( 0.000 -2.727 -1.827) 3.282 4.018 ( 0.000 1.538 0.681) 1.682 4.022 ( 0.000 -4.916 -2.241) 5.403 4.037 ( 0.000 -5.647 1.559) 5.858 4.144 ( 0.000 -1.958 -2.436) 3.126 4.222 ( 0.000 1.056 -4.215) 4.346 4.268 ( 0.000 -2.675 -3.901) 4.730 4.342 ( 0.000 0.481 0.287) 0.560 4.408 ( 0.000 0.345 -1.630) 1.666 4.493 ( 0.000 0.082 -3.219) 3.220 4.508 ( 0.000 2.439 0.252) 2.452 4.595 ( 0.000 1.368 1.614) 2.116 4.614 ( 0.000 4.560 2.445) 5.174 4.677 ( 0.000 -1.158 -0.548) 1.282 4.759 ( 0.000 -2.125 -5.507) 5.902 4.976 ( 0.000 -6.623 6.390) 9.203 5.102 ( 0.000 -7.599 3.990) 8.583 5.211 ( 0.000 1.708 1.623) 2.356 5.411 ( 0.000 2.348 2.028) 3.103 5.592 ( 0.000 -1.049 2.812) 3.002 5.604 ( 0.000 0.263 -1.968) 1.985 5.689 ( 0.000 1.014 2.125) 2.355 5.738 ( 0.000 -0.144 -0.927) 0.938 5.780 ( 0.000 -1.581 0.933) 1.836 5.833 ( 0.000 -1.652 5.852) 6.081 5.954 ( 0.000 -0.140 -7.932) 7.933 5.975 ( 0.000 -0.508 -2.119) 2.179 6.036 ( 0.000 2.162 -0.620) 2.249 6.041 ( 0.000 0.947 -0.942) 1.336 6.059 ( 0.000 1.883 -0.171) 1.890 6.186 ( 0.000 -1.157 -4.269) 4.423 7.154 ( 0.000 1.707 1.284) 2.136 7.195 ( 0.000 1.047 -0.912) 1.388 7.217 ( 0.000 0.532 -0.050) 0.535 7.232 ( 0.000 0.246 -0.378) 0.451 7.371 ( 0.000 -3.568 2.045) 4.113 7.417 ( 0.000 -1.782 1.604) 2.397 7.438 ( 0.000 -2.953 -1.434) 3.283 7.484 ( 0.000 -2.918 -0.816) 3.030 7.542 ( 0.000 0.893 -0.375) 0.969 7.568 ( 0.000 -1.274 -2.155) 2.504 7.653 ( 0.000 2.017 0.878) 2.200 7.690 ( 0.000 1.121 -1.202) 1.643 12.235 ( 0.000 0.571 0.833) 1.010 12.262 ( 0.000 -0.019 -0.489) 0.490 12.296 ( 0.000 0.450 0.683) 0.818 12.314 ( 0.000 -0.007 -0.231) 0.231 15.309 ( 0.000 -0.770 0.174) 0.789 15.310 ( 0.000 -0.738 0.020) 0.738 15.538 ( 0.000 -0.233 0.585) 0.630 15.646 ( 0.000 -1.810 -5.066) 5.380 15.864 ( 0.000 -0.700 0.032) 0.701 15.873 ( 0.000 -0.615 -0.207) 0.649 16.057 ( 0.000 -5.613 -0.550) 5.640 16.061 ( 0.000 -6.041 -0.620) 6.073 16.485 ( 0.000 5.989 4.397) 7.430 16.592 ( 0.000 2.457 -1.083) 2.685 16.656 ( 0.000 5.775 1.632) 6.001 16.722 ( 0.000 6.868 -2.304) 7.244 ======================= Grid point 56 (23/36) ======================= q-point: ( 0.25 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 9.117 7.399 13.040) 17.547 1.091 ( 8.684 7.859 14.108) 18.336 1.447 ( -4.388 2.813 1.518) 5.429 1.486 ( -6.091 3.338 5.677) 8.971 1.582 ( 1.703 -0.641 -0.857) 2.011 1.611 ( -3.528 -1.799 1.194) 4.137 1.623 ( -0.331 -1.858 -1.054) 2.162 1.730 ( 0.280 -1.919 -1.215) 2.288 1.773 ( 5.934 3.661 1.467) 7.125 1.788 ( 2.068 0.101 0.733) 2.196 1.835 ( 4.184 5.110 9.617) 11.667 1.864 ( 0.315 -4.606 1.488) 4.851 1.921 ( -0.939 3.667 -2.382) 4.472 1.980 ( -2.381 -2.643 -2.083) 4.122 2.017 ( -3.482 -0.386 -1.800) 3.939 2.068 ( -0.902 3.047 -1.183) 3.391 2.113 ( 1.683 4.513 0.493) 4.842 2.157 ( -1.263 0.023 0.563) 1.383 2.181 ( 0.554 1.861 -1.348) 2.364 2.217 ( -0.855 -0.804 0.723) 1.379 2.230 ( 0.083 2.831 5.183) 5.907 2.288 ( 4.153 3.983 1.796) 6.028 2.329 ( 3.166 5.134 3.466) 6.957 2.336 ( 1.394 6.202 0.514) 6.377 2.358 ( -1.104 0.660 0.574) 1.409 2.502 ( -1.218 4.603 1.049) 4.875 2.513 ( -1.385 3.523 1.686) 4.143 2.621 ( 1.413 -1.613 -2.066) 2.977 2.637 ( 0.453 -1.196 5.344) 5.495 2.698 ( -5.616 0.323 0.917) 5.699 2.784 ( 1.449 1.360 7.304) 7.570 2.808 ( 0.119 -0.099 0.285) 0.325 2.892 ( -2.022 -1.198 -0.624) 2.432 2.921 ( -3.023 5.443 4.105) 7.458 3.107 ( 0.639 -0.458 -1.881) 2.038 3.143 ( -0.881 -5.896 -3.746) 7.041 3.312 ( 3.563 -1.804 -2.908) 4.940 3.415 ( 1.283 -1.407 -0.732) 2.040 3.435 ( 2.580 0.188 1.835) 3.172 3.510 ( 1.134 -0.270 -2.730) 2.968 3.521 ( 2.078 1.532 0.946) 2.749 3.585 ( -3.473 -2.078 -2.202) 4.607 3.604 ( 3.223 3.605 -0.294) 4.845 3.667 ( -0.481 2.145 0.087) 2.200 3.709 ( 1.056 -0.624 -1.841) 2.213 3.733 ( 1.616 -0.728 -1.714) 2.465 3.741 ( -3.277 1.419 -1.564) 3.898 3.829 ( 0.644 -2.263 -2.087) 3.145 3.852 ( -0.143 -0.842 0.435) 0.959 3.938 ( -3.574 0.429 0.667) 3.661 3.990 ( -1.536 -5.679 -2.075) 6.238 4.015 ( -1.613 -5.835 -1.605) 6.263 4.090 ( 3.039 0.069 -1.228) 3.278 4.167 ( 1.878 -1.686 -3.254) 4.118 4.204 ( -1.394 1.091 -4.933) 5.241 4.272 ( -0.526 -1.831 -5.554) 5.871 4.376 ( 3.123 0.384 0.565) 3.197 4.426 ( 1.871 0.189 -0.395) 1.922 4.488 ( -0.596 0.375 -1.923) 2.047 4.512 ( -0.124 0.936 -0.608) 1.123 4.629 ( 2.422 -0.135 1.024) 2.633 4.666 ( 5.911 4.109 2.243) 7.540 4.712 ( 3.111 0.984 0.727) 3.343 4.750 ( -0.550 -1.697 -4.105) 4.476 4.964 ( -1.482 -7.174 5.483) 9.150 5.022 ( -5.498 -5.630 5.362) 9.523 5.122 ( -7.548 0.674 0.426) 7.590 5.233 ( -14.916 3.323 -0.261) 15.284 5.501 ( 1.708 2.690 7.441) 8.094 5.639 ( -4.077 2.825 6.515) 8.189 5.741 ( 4.747 -0.647 -0.219) 4.796 5.771 ( 3.150 -0.328 -0.247) 3.177 5.850 ( 4.725 -3.655 0.990) 6.055 5.887 ( 2.074 -0.829 0.407) 2.270 5.962 ( 0.865 -1.355 -7.513) 7.683 5.983 ( -1.337 -0.215 -1.316) 1.888 6.005 ( -0.750 1.443 -0.918) 1.868 6.015 ( -3.058 1.221 0.369) 3.314 6.050 ( 0.669 0.934 -3.566) 3.747 6.164 ( -2.023 -1.211 -4.460) 5.045 7.162 ( 0.595 1.697 0.833) 1.981 7.200 ( -0.126 0.586 -0.578) 0.833 7.204 ( -0.112 0.154 0.294) 0.351 7.243 ( 0.157 0.319 -1.506) 1.547 7.380 ( 0.701 -4.186 1.955) 4.673 7.406 ( -0.587 -3.299 0.802) 3.445 7.463 ( 1.681 -2.060 -0.943) 2.821 7.490 ( 0.540 -2.530 -0.807) 2.710 7.538 ( -0.066 0.436 -0.432) 0.617 7.574 ( 0.124 0.360 -0.879) 0.958 7.641 ( -0.827 1.347 0.501) 1.659 7.676 ( -1.262 0.903 -1.195) 1.959 12.248 ( 0.980 0.577 0.784) 1.381 12.274 ( 0.741 0.077 -0.440) 0.865 12.290 ( -0.159 0.374 0.777) 0.877 12.316 ( -0.088 -0.113 -0.388) 0.414 15.340 ( 3.171 -0.400 0.362) 3.216 15.383 ( 5.274 -1.336 -1.780) 5.724 15.513 ( -2.100 -0.565 0.425) 2.216 15.615 ( -2.875 -2.078 -4.862) 6.019 15.869 ( 0.417 -0.758 -0.009) 0.865 15.876 ( 0.201 -0.731 -0.196) 0.783 16.058 ( 0.016 -5.663 -0.607) 5.695 16.060 ( -0.073 -5.968 -0.652) 6.004 16.497 ( 1.180 6.577 3.945) 7.759 16.584 ( -1.013 4.152 -0.643) 4.322 16.646 ( -0.779 4.866 1.327) 5.103 16.675 ( -3.198 6.082 -0.194) 6.875 ======================= Grid point 57 (24/36) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -3.459 4.171 9.929) 11.311 1.265 ( 3.459 4.171 9.929) 11.311 1.325 ( -3.993 5.857 7.870) 10.592 1.325 ( 3.993 5.857 7.870) 10.592 1.576 ( -0.919 -3.010 1.088) 3.330 1.576 ( 0.919 -3.010 1.088) 3.330 1.688 ( -3.864 -0.062 -3.016) 4.903 1.688 ( 3.864 -0.062 -3.016) 4.903 1.823 ( -0.612 1.077 0.341) 1.285 1.823 ( 0.612 1.077 0.341) 1.285 1.891 ( -2.396 -3.349 -0.110) 4.119 1.891 ( 2.396 -3.349 -0.110) 4.119 1.946 ( -1.733 -1.181 -3.485) 4.068 1.946 ( 1.733 -1.181 -3.485) 4.068 2.012 ( -6.219 3.045 1.593) 7.105 2.012 ( 6.219 3.045 1.593) 7.105 2.135 ( -0.820 5.429 0.385) 5.504 2.135 ( 0.820 5.429 0.385) 5.504 2.196 ( -0.784 0.296 1.404) 1.635 2.196 ( 0.784 0.296 1.404) 1.635 2.279 ( -4.002 1.413 4.358) 6.084 2.279 ( 4.002 1.413 4.358) 6.084 2.359 ( -2.097 5.195 1.442) 5.786 2.359 ( 2.097 5.195 1.442) 5.786 2.417 ( -5.080 9.395 6.530) 12.518 2.417 ( 5.080 9.395 6.530) 12.518 2.531 ( -4.055 0.245 1.097) 4.208 2.531 ( 4.055 0.245 1.097) 4.208 2.673 ( -1.221 -1.213 -1.856) 2.531 2.673 ( 1.221 -1.213 -1.856) 2.531 2.811 ( -1.012 -1.091 3.088) 3.428 2.811 ( 1.012 -1.091 3.088) 3.428 2.872 ( -1.367 1.983 1.715) 2.957 2.872 ( 1.367 1.983 1.715) 2.957 3.117 ( -1.168 -2.955 -2.329) 3.940 3.117 ( 1.168 -2.955 -2.329) 3.940 3.410 ( -3.440 -2.017 -5.167) 6.527 3.410 ( 3.440 -2.017 -5.167) 6.527 3.484 ( -2.855 -2.368 2.463) 4.453 3.484 ( 2.855 -2.368 2.463) 4.453 3.556 ( -2.177 0.706 -0.202) 2.298 3.556 ( 2.177 0.706 -0.202) 2.298 3.653 ( -2.971 1.078 -0.099) 3.162 3.653 ( 2.971 1.078 -0.099) 3.162 3.690 ( -2.128 3.379 -2.809) 4.882 3.690 ( 2.129 3.379 -2.809) 4.882 3.808 ( -2.935 -2.920 -0.947) 4.247 3.808 ( 2.935 -2.920 -0.947) 4.247 3.870 ( -2.398 0.365 1.648) 2.932 3.870 ( 2.398 0.365 1.648) 2.932 3.981 ( -1.079 -5.435 -2.868) 6.239 3.981 ( 1.079 -5.435 -2.868) 6.239 4.150 ( -2.568 0.824 -3.398) 4.338 4.150 ( 2.568 0.824 -3.398) 4.338 4.232 ( -2.804 -1.268 -5.656) 6.439 4.232 ( 2.804 -1.268 -5.656) 6.439 4.447 ( -2.418 0.564 -0.722) 2.586 4.447 ( 2.418 0.564 -0.722) 2.586 4.485 ( -2.001 -0.256 0.099) 2.020 4.485 ( 2.001 -0.256 0.099) 2.020 4.691 ( -3.032 -3.284 -1.704) 4.783 4.691 ( 3.032 -3.284 -1.704) 4.783 4.842 ( -3.639 2.765 2.393) 5.159 4.842 ( 3.639 2.765 2.393) 5.159 4.871 ( -7.811 3.365 5.702) 10.239 4.871 ( 7.811 3.365 5.702) 10.239 5.032 ( -3.386 -4.569 0.416) 5.702 5.032 ( 3.386 -4.569 0.416) 5.702 5.556 ( -3.315 3.431 7.712) 9.068 5.556 ( 3.315 3.431 7.712) 9.068 5.819 ( -1.635 -1.175 -0.894) 2.203 5.819 ( 1.635 -1.175 -0.894) 2.203 5.903 ( -3.099 -1.022 -0.423) 3.291 5.903 ( 3.099 -1.022 -0.423) 3.291 5.946 ( -2.724 -0.469 2.535) 3.751 5.946 ( 2.724 -0.469 2.535) 3.751 5.993 ( -1.522 0.582 -5.509) 5.745 5.993 ( 1.522 0.582 -5.509) 5.745 6.104 ( -3.461 -0.975 -4.867) 6.051 6.104 ( 3.461 -0.975 -4.867) 6.051 7.178 ( -1.018 0.979 0.594) 1.533 7.178 ( 1.018 0.979 0.594) 1.533 7.228 ( -1.331 0.181 -1.377) 1.924 7.228 ( 1.331 0.181 -1.377) 1.924 7.394 ( -0.603 -4.457 1.374) 4.703 7.394 ( 0.603 -4.457 1.374) 4.703 7.492 ( -0.733 -2.543 -1.688) 3.138 7.492 ( 0.733 -2.543 -1.688) 3.138 7.555 ( -1.613 1.709 1.080) 2.586 7.555 ( 1.613 1.709 1.080) 2.586 7.645 ( -1.305 0.488 -0.988) 1.708 7.645 ( 1.305 0.488 -0.988) 1.708 12.268 ( -0.843 0.599 0.763) 1.285 12.268 ( 0.843 0.599 0.763) 1.285 12.305 ( -0.921 -0.162 -0.393) 1.014 12.305 ( 0.921 -0.162 -0.393) 1.014 15.418 ( -3.308 0.102 0.347) 3.328 15.418 ( 3.308 0.102 0.347) 3.328 15.530 ( -4.676 -2.575 -3.827) 6.568 15.530 ( 4.676 -2.575 -3.827) 6.568 15.876 ( -0.187 -0.838 -0.112) 0.866 15.876 ( 0.187 -0.838 -0.112) 0.866 16.058 ( -0.050 -5.804 -0.679) 5.844 16.058 ( 0.050 -5.804 -0.679) 5.844 16.539 ( -2.709 7.264 2.152) 8.045 16.539 ( 2.709 7.264 2.152) 8.045 16.637 ( -0.410 3.784 0.747) 3.879 16.637 ( 0.410 3.784 0.747) 3.879 ======================= Grid point 60 (25/36) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.000 13.672 10.689) 17.354 1.211 ( 0.000 10.726 8.806) 13.878 1.440 ( 0.000 -9.250 3.810) 10.004 1.483 ( 0.000 -8.745 3.927) 9.586 1.530 ( 0.000 1.038 -1.306) 1.668 1.581 ( 0.000 -1.608 3.876) 4.196 1.623 ( 0.000 -4.219 1.510) 4.481 1.649 ( 0.000 -2.982 2.470) 3.872 1.800 ( 0.000 5.458 -9.297) 10.781 1.802 ( 0.000 1.146 -1.889) 2.209 1.805 ( 0.000 2.555 -1.643) 3.038 1.918 ( 0.000 1.915 1.127) 2.222 1.945 ( 0.000 -3.636 -8.309) 9.070 1.983 ( 0.000 -7.614 -1.599) 7.780 2.050 ( 0.000 7.698 6.958) 10.377 2.111 ( 0.000 1.632 1.647) 2.319 2.158 ( 0.000 2.049 3.374) 3.947 2.193 ( 0.000 -0.368 4.957) 4.971 2.252 ( 0.000 4.473 0.529) 4.504 2.268 ( 0.000 4.493 -0.620) 4.536 2.295 ( 0.000 1.470 2.621) 3.005 2.307 ( 0.000 3.389 0.255) 3.399 2.356 ( 0.000 0.082 -0.731) 0.736 2.399 ( 0.000 0.148 -2.329) 2.333 2.465 ( 0.000 1.582 3.699) 4.023 2.484 ( 0.000 -1.699 3.600) 3.980 2.575 ( 0.000 6.296 3.510) 7.208 2.667 ( 0.000 0.237 1.189) 1.212 2.677 ( 0.000 6.194 6.099) 8.693 2.757 ( 0.000 1.768 2.826) 3.334 2.778 ( 0.000 1.990 -1.929) 2.771 2.812 ( 0.000 -7.184 3.186) 7.859 2.925 ( 0.000 4.819 5.894) 7.614 3.020 ( 0.000 -4.716 1.048) 4.831 3.063 ( 0.000 1.814 -0.646) 1.925 3.087 ( 0.000 -1.468 1.523) 2.115 3.284 ( 0.000 1.308 -0.947) 1.615 3.337 ( 0.000 -3.200 0.321) 3.216 3.425 ( 0.000 1.528 -4.411) 4.668 3.483 ( 0.000 -2.891 -6.937) 7.515 3.529 ( 0.000 1.861 2.467) 3.090 3.595 ( 0.000 -2.917 0.741) 3.009 3.633 ( 0.000 2.874 0.335) 2.894 3.669 ( 0.000 -0.035 -0.629) 0.630 3.679 ( 0.000 0.906 -1.368) 1.641 3.704 ( 0.000 -1.570 -0.849) 1.785 3.802 ( 0.000 -0.672 -3.189) 3.259 3.806 ( 0.000 -1.535 -4.268) 4.536 3.848 ( 0.000 3.063 0.619) 3.125 3.904 ( 0.000 -3.161 -1.822) 3.648 3.938 ( 0.000 -1.085 -0.151) 1.095 3.965 ( 0.000 -2.248 -0.567) 2.318 4.078 ( 0.000 2.351 -2.128) 3.171 4.113 ( 0.000 -1.148 -2.934) 3.150 4.233 ( 0.000 -0.248 -3.629) 3.637 4.238 ( 0.000 0.274 -3.960) 3.970 4.365 ( 0.000 1.572 -1.197) 1.976 4.397 ( 0.000 -1.191 -1.546) 1.951 4.497 ( 0.000 0.411 -3.684) 3.707 4.515 ( 0.000 -0.996 -3.082) 3.239 4.602 ( 0.000 0.332 0.499) 0.600 4.664 ( 0.000 -3.513 -1.426) 3.791 4.690 ( 0.000 1.062 1.408) 1.764 4.695 ( 0.000 -0.240 0.220) 0.325 4.890 ( 0.000 -0.524 6.556) 6.577 4.945 ( 0.000 -5.559 4.839) 7.370 5.307 ( 0.000 7.171 -3.161) 7.837 5.439 ( 0.000 -1.730 -3.824) 4.197 5.546 ( 0.000 -3.292 -0.142) 3.295 5.557 ( 0.000 -2.069 3.354) 3.941 5.708 ( 0.000 0.843 0.835) 1.186 5.727 ( 0.000 -0.819 0.062) 0.821 5.765 ( 0.000 0.758 7.244) 7.283 5.794 ( 0.000 -1.756 6.925) 7.144 5.948 ( 0.000 -0.078 -6.142) 6.142 5.958 ( 0.000 -0.921 -3.868) 3.976 6.075 ( 0.000 2.529 -2.599) 3.626 6.090 ( 0.000 2.190 -0.068) 2.191 6.105 ( 0.000 1.247 0.161) 1.257 6.140 ( 0.000 -2.962 -3.690) 4.732 7.191 ( 0.000 1.429 1.401) 2.001 7.210 ( 0.000 -0.245 0.643) 0.688 7.231 ( 0.000 0.479 -0.188) 0.515 7.236 ( 0.000 -0.000 -0.142) 0.142 7.336 ( 0.000 0.967 -0.636) 1.157 7.372 ( 0.000 -2.305 -1.791) 2.919 7.406 ( 0.000 0.513 -0.366) 0.630 7.438 ( 0.000 -1.971 -1.692) 2.598 7.538 ( 0.000 -0.883 -1.715) 1.929 7.545 ( 0.000 -0.819 -1.612) 1.808 7.670 ( 0.000 0.670 1.872) 1.989 7.691 ( 0.000 -0.877 0.559) 1.040 12.249 ( 0.000 0.641 0.453) 0.785 12.259 ( 0.000 -0.274 -0.051) 0.279 12.307 ( 0.000 0.486 0.358) 0.603 12.313 ( 0.000 -0.135 0.039) 0.141 15.294 ( 0.000 -0.453 0.054) 0.456 15.295 ( 0.000 -0.486 -0.011) 0.486 15.550 ( 0.000 1.487 0.366) 1.531 15.596 ( 0.000 -2.593 -1.692) 3.096 15.870 ( 0.000 1.529 -1.037) 1.847 15.878 ( 0.000 1.207 -0.960) 1.542 15.946 ( 0.000 -4.327 -1.004) 4.442 15.946 ( 0.000 -4.140 -0.773) 4.211 16.600 ( 0.000 3.973 1.570) 4.272 16.634 ( 0.000 0.677 -0.229) 0.715 16.771 ( 0.000 4.220 0.712) 4.280 16.809 ( 0.000 0.999 -1.360) 1.687 ======================= Grid point 61 (26/36) ======================= q-point: ( 0.25 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 4.689 8.949 7.465) 12.561 1.296 ( 5.940 10.897 9.239) 15.473 1.447 ( 1.059 -7.271 2.790) 7.859 1.504 ( -0.430 -4.367 2.747) 5.177 1.515 ( -2.538 0.850 3.747) 4.605 1.543 ( -0.955 -2.537 0.520) 2.760 1.605 ( -3.893 -2.089 3.599) 5.698 1.654 ( -0.226 -4.070 1.487) 4.339 1.756 ( 3.049 2.456 -4.336) 5.842 1.801 ( 0.481 -0.443 -2.997) 3.067 1.856 ( 1.025 3.052 -3.283) 4.598 1.913 ( -1.642 -1.170 -1.093) 2.293 1.936 ( -0.263 -1.111 -1.172) 1.636 1.965 ( -0.163 -3.428 -1.214) 3.640 2.079 ( -5.515 4.866 -1.033) 7.427 2.106 ( -1.027 1.285 1.942) 2.545 2.126 ( -0.424 1.836 -0.227) 1.898 2.160 ( 3.409 0.520 1.374) 3.712 2.247 ( -0.843 1.832 3.359) 3.918 2.264 ( 0.629 1.956 2.155) 2.978 2.290 ( 1.564 2.820 1.291) 3.474 2.335 ( 0.340 -0.613 1.635) 1.779 2.411 ( 3.578 2.653 3.622) 5.741 2.465 ( 3.189 0.573 1.266) 3.479 2.483 ( 1.178 -0.545 1.006) 1.642 2.496 ( 2.142 3.962 -0.604) 4.544 2.581 ( 1.578 9.354 4.533) 10.513 2.663 ( -1.184 2.522 1.994) 3.426 2.674 ( 0.279 1.946 4.784) 5.173 2.764 ( -0.543 4.120 0.867) 4.245 2.794 ( 1.518 1.472 -1.061) 2.366 2.797 ( -0.791 -7.182 2.332) 7.593 2.885 ( -3.352 5.872 5.678) 8.829 2.998 ( -4.241 1.389 1.090) 4.594 3.019 ( -0.473 -5.068 1.992) 5.466 3.076 ( -1.752 -3.010 0.135) 3.485 3.305 ( 2.523 0.981 -1.070) 2.910 3.355 ( 1.616 -3.508 -0.207) 3.868 3.444 ( 0.226 1.141 0.928) 1.488 3.487 ( -0.111 -2.128 -4.152) 4.667 3.535 ( -0.064 -0.597 -0.644) 0.880 3.553 ( -0.401 -0.316 -1.331) 1.426 3.648 ( 0.149 1.400 -0.538) 1.507 3.692 ( 0.517 0.704 0.160) 0.888 3.698 ( 0.448 -2.340 -1.248) 2.689 3.707 ( 1.943 -0.407 -0.997) 2.221 3.771 ( -2.083 0.215 -2.411) 3.193 3.790 ( -1.562 -2.254 -3.357) 4.335 3.861 ( 0.984 2.534 0.682) 2.803 3.902 ( -0.034 -1.135 -1.458) 1.848 3.925 ( -1.021 -0.675 -0.821) 1.474 3.948 ( -1.440 -1.053 -0.770) 1.943 4.110 ( 2.683 1.524 -3.653) 4.782 4.139 ( 2.324 -1.131 -4.089) 4.837 4.224 ( -1.289 0.818 -6.029) 6.219 4.240 ( -0.287 -0.943 -5.799) 5.882 4.391 ( 2.372 0.933 -0.121) 2.552 4.413 ( 1.719 -1.128 -0.331) 2.083 4.491 ( -0.843 0.262 -2.885) 3.017 4.507 ( -0.996 -0.931 -2.588) 2.926 4.611 ( 1.003 0.408 0.048) 1.084 4.670 ( 0.387 -3.712 -1.852) 4.167 4.737 ( 3.131 -0.140 0.897) 3.260 4.746 ( 3.980 -0.509 0.363) 4.029 4.856 ( -1.922 -0.853 6.011) 6.368 4.892 ( -1.278 -3.665 4.863) 6.222 5.194 ( -8.880 4.417 1.239) 9.995 5.260 ( -11.947 -1.098 -0.152) 11.999 5.574 ( 3.482 4.400 4.759) 7.358 5.680 ( 3.821 -4.137 0.752) 5.682 5.715 ( -2.546 2.778 6.415) 7.440 5.773 ( 2.723 -0.317 1.301) 3.035 5.782 ( 5.302 -0.830 -0.093) 5.367 5.841 ( 3.693 -3.977 2.634) 6.032 5.933 ( -1.005 0.339 -4.763) 4.880 5.959 ( -0.368 -1.599 -2.167) 2.718 6.038 ( -2.208 2.499 -2.334) 4.070 6.065 ( -2.557 1.061 -1.700) 3.248 6.080 ( -1.483 1.527 -3.005) 3.683 6.121 ( -1.937 -2.603 -4.571) 5.606 7.191 ( -0.051 0.700 1.342) 1.514 7.200 ( -0.105 -0.324 0.766) 0.838 7.215 ( -1.083 0.839 0.425) 1.434 7.240 ( -0.449 -1.189 -0.208) 1.288 7.347 ( 0.935 1.562 -1.011) 2.082 7.372 ( -0.006 0.056 -1.627) 1.628 7.417 ( 0.773 -1.682 -1.224) 2.219 7.438 ( -0.121 -2.559 -2.040) 3.275 7.546 ( 1.253 0.594 -0.459) 1.460 7.569 ( 1.765 -1.063 -1.181) 2.375 7.649 ( -1.862 0.501 1.748) 2.603 7.671 ( -1.770 -1.094 0.440) 2.127 12.262 ( 1.049 0.682 0.439) 1.326 12.273 ( 1.104 -0.279 -0.088) 1.142 12.301 ( -0.476 0.608 0.444) 0.891 12.311 ( -0.288 -0.334 -0.033) 0.442 15.336 ( 3.818 0.185 0.177) 3.826 15.352 ( 4.741 -1.286 -0.538) 4.942 15.519 ( -2.891 1.249 0.390) 3.174 15.562 ( -3.172 -2.609 -1.568) 4.396 15.875 ( 0.355 1.547 -0.930) 1.840 15.880 ( 0.154 1.330 -0.875) 1.599 15.945 ( -0.049 -4.342 -0.987) 4.453 15.946 ( -0.046 -4.308 -0.978) 4.418 16.618 ( 1.738 3.996 1.412) 4.581 16.647 ( 1.218 1.202 -0.154) 1.718 16.743 ( -2.368 3.456 0.638) 4.238 16.766 ( -3.532 1.645 -0.591) 3.941 ======================= Grid point 62 (27/36) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -4.348 5.207 6.026) 9.074 1.370 ( 4.348 5.207 6.026) 9.074 1.448 ( -3.213 4.111 4.022) 6.588 1.448 ( 3.213 4.111 4.022) 6.588 1.495 ( -2.672 -2.414 2.896) 4.621 1.495 ( 2.672 -2.414 2.896) 4.621 1.613 ( -3.203 -6.481 0.718) 7.265 1.613 ( 3.203 -6.481 0.718) 7.265 1.833 ( -1.298 1.011 0.016) 1.645 1.833 ( 1.298 1.011 0.016) 1.645 1.860 ( -3.138 -1.091 -1.735) 3.748 1.860 ( 3.138 -1.091 -1.735) 3.748 1.952 ( -2.952 2.339 -1.962) 4.247 1.952 ( 2.952 2.339 -1.962) 4.247 2.019 ( -3.362 -2.819 -2.485) 5.042 2.019 ( 3.362 -2.819 -2.485) 5.042 2.191 ( -2.176 3.514 1.905) 4.551 2.191 ( 2.176 3.514 1.905) 4.551 2.244 ( -1.718 -0.758 1.505) 2.406 2.244 ( 1.718 -0.758 1.505) 2.406 2.343 ( -1.950 4.710 2.022) 5.484 2.343 ( 1.950 4.710 2.022) 5.484 2.446 ( -1.525 -3.743 1.640) 4.362 2.446 ( 1.525 -3.743 1.640) 4.362 2.539 ( -2.271 7.564 1.512) 8.042 2.539 ( 2.271 7.564 1.512) 8.042 2.643 ( -1.252 2.245 2.982) 3.937 2.643 ( 1.252 2.245 2.982) 3.937 2.694 ( -5.173 6.830 3.085) 9.107 2.694 ( 5.173 6.830 3.085) 9.107 2.793 ( -1.247 -1.177 -0.384) 1.757 2.793 ( 1.247 -1.177 -0.384) 1.757 2.896 ( -4.507 2.747 3.745) 6.472 2.896 ( 4.507 2.747 3.745) 6.472 3.033 ( -1.726 -6.162 0.943) 6.468 3.033 ( 1.726 -6.162 0.943) 6.468 3.385 ( -2.979 -0.011 -0.740) 3.070 3.385 ( 2.979 -0.011 -0.740) 3.070 3.418 ( -2.430 -2.925 1.690) 4.161 3.418 ( 2.430 -2.925 1.690) 4.161 3.586 ( -3.422 1.945 -2.378) 4.599 3.586 ( 3.422 1.945 -2.378) 4.599 3.637 ( -3.684 -2.186 -2.597) 5.010 3.637 ( 3.684 -2.186 -2.597) 5.010 3.734 ( -0.750 0.044 0.160) 0.768 3.734 ( 0.750 0.044 0.160) 0.768 3.754 ( -1.017 -1.702 -1.378) 2.414 3.754 ( 1.017 -1.702 -1.378) 2.414 3.891 ( -1.678 1.652 -0.710) 2.459 3.891 ( 1.678 1.652 -0.710) 2.459 3.916 ( -0.969 -0.448 -1.263) 1.654 3.916 ( 0.969 -0.448 -1.263) 1.654 4.173 ( -2.685 1.344 -5.993) 6.703 4.173 ( 2.685 1.344 -5.993) 6.703 4.203 ( -2.678 -1.414 -6.614) 7.274 4.203 ( 2.678 -1.414 -6.614) 7.274 4.451 ( -2.646 0.109 -0.958) 2.816 4.451 ( 2.646 0.109 -0.958) 2.816 4.467 ( -2.502 -1.234 -0.616) 2.857 4.467 ( 2.502 -1.234 -0.616) 2.857 4.653 ( -2.542 1.004 -1.123) 2.955 4.653 ( 2.542 1.004 -1.123) 2.955 4.751 ( -1.555 -7.291 1.571) 7.618 4.751 ( 1.555 -7.291 1.571) 7.618 4.973 ( -10.263 4.272 4.392) 11.952 4.973 ( 10.263 4.272 4.392) 11.952 5.016 ( -9.993 0.299 2.657) 10.345 5.016 ( 9.993 0.299 2.657) 10.345 5.645 ( -3.409 4.961 5.568) 8.200 5.645 ( 3.409 4.961 5.568) 8.200 5.755 ( -3.132 -4.849 2.298) 6.213 5.755 ( 3.132 -4.849 2.298) 6.213 5.899 ( -3.991 0.675 -0.068) 4.049 5.899 ( 3.991 0.675 -0.068) 4.049 5.921 ( -2.005 -1.255 0.622) 2.446 5.921 ( 2.005 -1.255 0.622) 2.446 6.025 ( -1.630 2.093 -5.459) 6.069 6.025 ( 1.630 2.093 -5.459) 6.069 6.071 ( -1.968 -2.037 -5.506) 6.192 6.071 ( 1.968 -2.037 -5.506) 6.192 7.194 ( -0.663 0.691 0.937) 1.340 7.194 ( 0.663 0.691 0.937) 1.340 7.217 ( -1.332 -1.350 0.501) 1.962 7.217 ( 1.332 -1.350 0.501) 1.962 7.366 ( -0.678 2.012 -1.486) 2.591 7.366 ( 0.678 2.012 -1.486) 2.591 7.431 ( -0.505 -3.253 -2.178) 3.947 7.431 ( 0.505 -3.253 -2.178) 3.947 7.587 ( -1.947 1.637 0.790) 2.663 7.587 ( 1.947 1.637 0.790) 2.663 7.627 ( -1.761 -1.832 0.229) 2.552 7.627 ( 1.761 -1.832 0.229) 2.552 12.284 ( -0.834 0.814 0.387) 1.228 12.284 ( 0.834 0.814 0.387) 1.228 12.298 ( -0.864 -0.489 -0.016) 0.993 12.298 ( 0.864 -0.489 -0.016) 0.993 15.430 ( -3.901 1.195 0.169) 4.083 15.430 ( 3.901 1.195 0.169) 4.083 15.471 ( -4.568 -2.600 -1.037) 5.357 15.471 ( 4.568 -2.600 -1.037) 5.357 15.881 ( -0.144 1.526 -0.793) 1.726 15.881 ( 0.144 1.526 -0.793) 1.726 15.945 ( -0.034 -4.436 -1.090) 4.568 15.945 ( 0.034 -4.436 -1.090) 4.568 16.668 ( -1.836 4.160 0.610) 4.588 16.668 ( 1.836 4.160 0.610) 4.588 16.700 ( -1.160 1.174 0.311) 1.680 16.700 ( 1.160 1.174 0.311) 1.680 ======================= Grid point 75 (28/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 0.000 0.000 -16.849) 16.849 1.231 ( 0.000 0.000 16.849) 16.849 1.234 ( 0.000 0.000 -17.892) 17.892 1.234 ( 0.000 0.000 17.892) 17.892 1.672 ( 0.000 0.000 -4.787) 4.787 1.672 ( 0.000 0.000 4.787) 4.787 1.726 ( 0.000 0.000 -0.872) 0.872 1.726 ( 0.000 0.000 0.872) 0.872 1.745 ( 0.000 0.000 -3.023) 3.023 1.745 ( 0.000 0.000 3.023) 3.023 1.889 ( 0.000 0.000 -8.974) 8.974 1.889 ( 0.000 0.000 8.974) 8.974 1.930 ( 0.000 0.000 -4.677) 4.677 1.930 ( 0.000 0.000 4.677) 4.677 2.062 ( 0.000 0.000 -1.927) 1.927 2.062 ( 0.000 0.000 1.927) 1.927 2.063 ( 0.000 0.000 -3.339) 3.339 2.063 ( 0.000 0.000 3.339) 3.339 2.179 ( 0.000 0.000 -1.469) 1.469 2.179 ( 0.000 0.000 1.469) 1.469 2.316 ( 0.000 0.000 -0.280) 0.280 2.316 ( 0.000 0.000 0.280) 0.280 2.320 ( 0.000 0.000 -4.918) 4.918 2.320 ( 0.000 0.000 4.918) 4.918 2.389 ( 0.000 0.000 -4.799) 4.799 2.389 ( 0.000 0.000 4.799) 4.799 2.435 ( 0.000 0.000 -3.432) 3.432 2.435 ( 0.000 0.000 3.432) 3.432 2.816 ( 0.000 0.000 -0.356) 0.356 2.816 ( 0.000 0.000 0.356) 0.356 2.835 ( 0.000 0.000 -3.885) 3.885 2.835 ( 0.000 0.000 3.885) 3.885 2.925 ( 0.000 0.000 -9.170) 9.170 2.925 ( 0.000 0.000 9.170) 9.170 3.082 ( 0.000 0.000 -11.289) 11.289 3.082 ( 0.000 0.000 11.289) 11.289 3.347 ( 0.000 0.000 -4.047) 4.047 3.347 ( 0.000 0.000 4.047) 4.047 3.449 ( 0.000 0.000 -2.610) 2.610 3.449 ( 0.000 0.000 2.610) 2.610 3.534 ( 0.000 0.000 -4.303) 4.303 3.534 ( 0.000 0.000 4.303) 4.303 3.554 ( 0.000 0.000 -4.554) 4.554 3.554 ( 0.000 0.000 4.554) 4.554 3.708 ( 0.000 0.000 -4.903) 4.903 3.708 ( 0.000 0.000 4.903) 4.903 3.755 ( 0.000 0.000 -0.283) 0.283 3.755 ( 0.000 0.000 0.283) 0.283 3.955 ( 0.000 0.000 -6.193) 6.193 3.955 ( 0.000 0.000 6.193) 6.193 4.057 ( 0.000 0.000 -2.144) 2.144 4.057 ( 0.000 0.000 2.144) 2.144 4.166 ( 0.000 0.000 -8.135) 8.135 4.166 ( 0.000 0.000 8.135) 8.135 4.192 ( 0.000 0.000 -0.047) 0.047 4.192 ( 0.000 0.000 0.047) 0.047 4.370 ( 0.000 0.000 -1.902) 1.902 4.370 ( 0.000 0.000 1.902) 1.902 4.476 ( 0.000 0.000 -0.909) 0.909 4.476 ( 0.000 0.000 0.909) 0.909 4.580 ( 0.000 0.000 -0.218) 0.218 4.580 ( 0.000 0.000 0.218) 0.218 4.701 ( 0.000 0.000 -1.997) 1.997 4.701 ( 0.000 0.000 1.997) 1.997 5.165 ( 0.000 0.000 -3.540) 3.540 5.165 ( 0.000 0.000 3.540) 3.540 5.336 ( 0.000 0.000 -6.356) 6.356 5.336 ( 0.000 0.000 6.356) 6.356 5.609 ( 0.000 0.000 -1.975) 1.975 5.609 ( 0.000 0.000 1.975) 1.975 5.709 ( 0.000 0.000 -1.476) 1.476 5.709 ( 0.000 0.000 1.476) 1.476 5.818 ( 0.000 0.000 -3.382) 3.382 5.818 ( 0.000 0.000 3.382) 3.382 5.959 ( 0.000 0.000 -4.102) 4.102 5.959 ( 0.000 0.000 4.102) 4.102 5.995 ( 0.000 0.000 -0.830) 0.830 5.995 ( 0.000 0.000 0.830) 0.830 6.103 ( 0.000 0.000 -4.476) 4.476 6.103 ( 0.000 0.000 4.476) 4.476 7.158 ( 0.000 0.000 -1.248) 1.248 7.158 ( 0.000 0.000 1.248) 1.248 7.217 ( 0.000 0.000 -0.559) 0.559 7.217 ( 0.000 0.000 0.559) 0.559 7.437 ( 0.000 0.000 -1.352) 1.352 7.437 ( 0.000 0.000 1.352) 1.352 7.538 ( 0.000 0.000 -0.980) 0.980 7.538 ( 0.000 0.000 0.980) 0.980 7.574 ( 0.000 0.000 -0.581) 0.581 7.574 ( 0.000 0.000 0.581) 0.581 7.582 ( 0.000 0.000 -3.259) 3.259 7.582 ( 0.000 0.000 3.259) 3.259 12.247 ( 0.000 0.000 -0.848) 0.848 12.247 ( 0.000 0.000 0.848) 0.848 12.305 ( 0.000 0.000 -0.605) 0.605 12.305 ( 0.000 0.000 0.605) 0.605 15.321 ( 0.000 0.000 -0.057) 0.057 15.321 ( 0.000 0.000 0.057) 0.057 15.571 ( 0.000 0.000 -2.951) 2.951 15.571 ( 0.000 0.000 2.951) 2.951 15.881 ( 0.000 0.000 -0.249) 0.249 15.881 ( 0.000 0.000 0.249) 0.249 16.133 ( 0.000 0.000 -0.216) 0.216 16.133 ( 0.000 0.000 0.216) 0.216 16.513 ( 0.000 0.000 -4.252) 4.252 16.513 ( 0.000 0.000 4.252) 4.252 16.602 ( 0.000 0.000 -0.467) 0.467 16.602 ( 0.000 0.000 0.467) 0.467 ======================= Grid point 77 (29/36) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 4.376 0.000 -13.212) 13.917 1.283 ( 4.376 0.000 13.212) 13.917 1.309 ( 5.593 0.000 -13.936) 15.016 1.309 ( 5.593 0.000 13.936) 15.016 1.642 ( -2.330 0.000 -5.726) 6.182 1.642 ( -2.330 0.000 5.726) 6.182 1.665 ( -3.694 0.000 -1.581) 4.018 1.665 ( -3.694 0.000 1.581) 4.018 1.790 ( 1.965 0.000 -1.046) 2.226 1.790 ( 1.965 0.000 1.046) 2.226 1.883 ( -3.664 0.000 -5.810) 6.868 1.883 ( -3.664 0.000 5.810) 6.868 1.933 ( 3.531 0.000 -6.148) 7.090 1.933 ( 3.531 0.000 6.148) 7.090 2.034 ( -0.685 0.000 -1.716) 1.847 2.034 ( -0.685 0.000 1.716) 1.847 2.054 ( -0.761 0.000 -1.326) 1.529 2.054 ( -0.761 0.000 1.326) 1.529 2.228 ( 1.593 0.000 -1.525) 2.205 2.228 ( 1.593 0.000 1.525) 2.205 2.302 ( -0.165 0.000 -1.490) 1.499 2.302 ( -0.165 0.000 1.490) 1.499 2.331 ( -0.028 0.000 -2.080) 2.080 2.331 ( -0.028 0.000 2.080) 2.080 2.411 ( 3.187 0.000 -12.111) 12.523 2.411 ( 3.187 0.000 12.111) 12.523 2.444 ( 0.532 0.000 -1.559) 1.647 2.444 ( 0.532 0.000 1.559) 1.647 2.778 ( -6.261 0.000 -3.123) 6.997 2.778 ( -6.261 0.000 3.123) 6.997 2.823 ( 0.437 0.000 -0.439) 0.619 2.823 ( 0.437 0.000 0.439) 0.619 2.903 ( 0.171 0.000 -2.358) 2.364 2.903 ( 0.171 0.000 2.358) 2.364 3.095 ( 0.273 0.000 -5.836) 5.843 3.095 ( 0.273 0.000 5.836) 5.843 3.342 ( 0.190 0.000 -3.449) 3.454 3.342 ( 0.190 0.000 3.449) 3.454 3.487 ( 3.347 0.000 -2.417) 4.128 3.487 ( 3.347 0.000 2.417) 4.128 3.550 ( 1.172 0.000 -2.055) 2.366 3.550 ( 1.172 0.000 2.055) 2.366 3.559 ( 0.212 0.000 -3.042) 3.050 3.559 ( 0.212 0.000 3.042) 3.050 3.721 ( -2.976 0.000 -0.383) 3.000 3.721 ( -2.976 0.000 0.383) 3.000 3.764 ( 4.092 0.000 -4.252) 5.901 3.764 ( 4.092 0.000 4.252) 5.901 3.940 ( -1.204 0.000 -4.198) 4.367 3.940 ( -1.204 0.000 4.198) 4.367 4.034 ( -2.210 0.000 -1.297) 2.563 4.034 ( -2.210 0.000 1.297) 2.563 4.143 ( -1.109 0.000 -4.741) 4.869 4.143 ( -1.109 0.000 4.741) 4.869 4.203 ( 0.362 0.000 -2.545) 2.571 4.203 ( 0.362 0.000 2.545) 2.571 4.396 ( 2.120 0.000 -1.733) 2.739 4.396 ( 2.120 0.000 1.733) 2.739 4.485 ( 0.640 0.000 -1.177) 1.340 4.485 ( 0.640 0.000 1.177) 1.340 4.633 ( 5.590 0.000 -0.200) 5.593 4.633 ( 5.590 0.000 0.200) 5.593 4.710 ( 0.683 0.000 -1.464) 1.615 4.710 ( 0.683 0.000 1.464) 1.615 5.144 ( -14.321 0.000 -3.302) 14.696 5.144 ( -14.321 0.000 3.302) 14.696 5.146 ( -1.306 0.000 -2.364) 2.701 5.146 ( -1.306 0.000 2.364) 2.701 5.631 ( 0.694 0.000 -6.324) 6.362 5.631 ( 0.694 0.000 6.324) 6.362 5.756 ( 3.847 0.000 -0.667) 3.905 5.756 ( 3.847 0.000 0.667) 3.905 5.833 ( 0.048 0.000 -1.811) 1.811 5.833 ( 0.048 0.000 1.811) 1.811 5.970 ( -2.254 0.000 -0.838) 2.404 5.970 ( -2.254 0.000 0.838) 2.404 5.980 ( 2.375 0.000 -2.950) 3.787 5.980 ( 2.375 0.000 2.950) 3.787 6.092 ( -1.114 0.000 -4.128) 4.275 6.092 ( -1.114 0.000 4.128) 4.275 7.160 ( 0.158 0.000 -1.365) 1.375 7.160 ( 0.158 0.000 1.365) 1.375 7.218 ( -0.142 0.000 -1.118) 1.127 7.218 ( -0.142 0.000 1.118) 1.127 7.460 ( 2.156 0.000 -1.294) 2.514 7.460 ( 2.156 0.000 1.294) 2.514 7.538 ( -0.042 0.000 -0.719) 0.720 7.538 ( -0.042 0.000 0.719) 0.720 7.562 ( -1.310 0.000 -0.688) 1.480 7.562 ( -1.310 0.000 0.688) 1.480 7.580 ( -0.145 0.000 -2.355) 2.359 7.580 ( -0.145 0.000 2.355) 2.359 12.259 ( 0.962 0.000 -0.872) 1.299 12.259 ( 0.962 0.000 0.872) 1.299 12.303 ( -0.214 0.000 -0.852) 0.878 12.303 ( -0.214 0.000 0.852) 0.878 15.364 ( 3.596 0.000 -1.368) 3.847 15.364 ( 3.596 0.000 1.368) 3.847 15.545 ( -2.321 0.000 -2.874) 3.694 15.545 ( -2.321 0.000 2.874) 3.694 15.886 ( 0.366 0.000 -0.195) 0.415 15.886 ( 0.366 0.000 0.195) 0.415 16.132 ( -0.002 0.000 -0.151) 0.151 16.132 ( -0.002 0.000 0.151) 0.151 16.494 ( -1.415 0.000 -2.879) 3.208 16.494 ( -1.415 0.000 2.879) 3.208 16.601 ( -0.065 0.000 -0.332) 0.339 16.601 ( -0.065 0.000 0.332) 0.339 ======================= Grid point 79 (30/36) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 -0.000) 0.000 1.387 ( -0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 -0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 -0.000) 0.000 1.830 ( -0.000 0.000 0.000) 0.000 2.008 ( -0.000 0.000 -0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.019 ( -0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 -0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 -0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 -0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.553 ( -0.000 0.000 -0.000) 0.000 3.553 ( -0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.561 ( -0.000 0.000 -0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.922 ( -0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.995 ( -0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 -0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.869 ( -0.000 0.000 0.000) 0.000 4.869 ( -0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.635 ( 0.000 0.000 0.000) 0.000 5.635 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.928 ( 0.000 0.000 0.000) 0.000 5.928 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 -0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 7.163 ( 0.000 0.000 0.000) 0.000 7.163 ( 0.000 0.000 0.000) 0.000 7.214 ( -0.000 0.000 0.000) 0.000 7.214 ( 0.000 0.000 0.000) 0.000 7.510 ( 0.000 0.000 -0.000) 0.000 7.510 ( 0.000 0.000 -0.000) 0.000 7.524 ( 0.000 0.000 0.000) 0.000 7.524 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 -0.000) 0.000 7.537 ( 0.000 0.000 0.000) 0.000 7.578 ( 0.000 0.000 0.000) 0.000 7.578 ( 0.000 0.000 0.000) 0.000 12.274 ( 0.000 0.000 -0.000) 0.000 12.274 ( 0.000 0.000 0.000) 0.000 12.298 ( 0.000 0.000 0.000) 0.000 12.298 ( 0.000 0.000 0.000) 0.000 15.429 ( 0.000 0.000 -0.000) 0.000 15.429 ( 0.000 0.000 0.000) 0.000 15.497 ( 0.000 0.000 0.000) 0.000 15.497 ( 0.000 0.000 0.000) 0.000 15.891 ( 0.000 0.000 0.000) 0.000 15.891 ( 0.000 0.000 0.000) 0.000 16.132 ( 0.000 0.000 0.000) 0.000 16.132 ( 0.000 0.000 0.000) 0.000 16.475 ( 0.000 0.000 0.000) 0.000 16.475 ( 0.000 0.000 0.000) 0.000 16.600 ( 0.000 0.000 0.000) 0.000 16.600 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 85 (31/36) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 0.000 3.116 -0.376) 3.138 1.226 ( 0.000 3.116 0.376) 3.138 1.365 ( 0.000 7.265 -2.736) 7.763 1.365 ( 0.000 7.265 2.736) 7.763 1.657 ( 0.000 -3.494 -0.471) 3.525 1.657 ( 0.000 -3.494 0.471) 3.525 1.687 ( 0.000 -1.301 -3.008) 3.277 1.687 ( 0.000 -1.301 3.008) 3.277 1.767 ( 0.000 0.460 -0.476) 0.662 1.767 ( 0.000 0.460 0.476) 0.662 1.878 ( 0.000 -2.217 -4.890) 5.369 1.878 ( 0.000 -2.217 4.890) 5.369 1.998 ( 0.000 0.994 -5.618) 5.705 1.998 ( 0.000 0.994 5.618) 5.705 2.074 ( 0.000 7.564 -3.078) 8.166 2.074 ( 0.000 7.564 3.078) 8.166 2.086 ( 0.000 0.267 -5.013) 5.020 2.086 ( 0.000 0.267 5.013) 5.020 2.200 ( 0.000 -0.175 -0.998) 1.013 2.200 ( 0.000 -0.175 0.998) 1.013 2.262 ( 0.000 2.274 -2.659) 3.499 2.262 ( 0.000 2.274 2.659) 3.499 2.358 ( 0.000 1.198 -3.454) 3.656 2.358 ( 0.000 1.198 3.454) 3.656 2.414 ( 0.000 4.241 -9.238) 10.165 2.414 ( 0.000 4.241 9.238) 10.165 2.547 ( 0.000 5.884 -2.731) 6.486 2.547 ( 0.000 5.884 2.731) 6.486 2.728 ( 0.000 -3.304 -1.794) 3.760 2.728 ( 0.000 -3.304 1.794) 3.760 2.893 ( 0.000 2.226 -2.055) 3.030 2.893 ( 0.000 2.226 2.055) 3.030 2.932 ( 0.000 -0.914 -9.882) 9.924 2.932 ( 0.000 -0.914 9.882) 9.924 3.087 ( 0.000 1.305 -6.465) 6.596 3.087 ( 0.000 1.305 6.465) 6.596 3.332 ( 0.000 -1.397 -5.110) 5.298 3.332 ( 0.000 -1.397 5.110) 5.298 3.439 ( 0.000 -1.411 -3.223) 3.518 3.439 ( 0.000 -1.411 3.223) 3.518 3.548 ( 0.000 1.071 -3.354) 3.520 3.548 ( 0.000 1.071 3.354) 3.520 3.597 ( 0.000 3.080 -1.937) 3.639 3.597 ( 0.000 3.080 1.937) 3.639 3.703 ( 0.000 -0.149 -4.069) 4.072 3.703 ( 0.000 -0.149 4.069) 4.072 3.756 ( 0.000 0.085 -1.445) 1.447 3.756 ( 0.000 0.085 1.445) 1.447 3.925 ( 0.000 -2.619 -5.428) 6.027 3.925 ( 0.000 -2.619 5.428) 6.027 4.003 ( 0.000 -4.056 -0.861) 4.146 4.003 ( 0.000 -4.056 0.861) 4.146 4.131 ( 0.000 -2.766 -3.151) 4.193 4.131 ( 0.000 -2.766 3.151) 4.193 4.165 ( 0.000 -0.979 -1.808) 2.056 4.165 ( 0.000 -0.979 1.808) 2.056 4.378 ( 0.000 0.437 -2.331) 2.371 4.378 ( 0.000 0.437 2.331) 2.371 4.477 ( 0.000 -0.489 -1.622) 1.695 4.477 ( 0.000 -0.489 1.622) 1.695 4.633 ( 0.000 3.353 -1.140) 3.541 4.633 ( 0.000 3.353 1.140) 3.541 4.684 ( 0.000 -0.943 -1.501) 1.773 4.684 ( 0.000 -0.943 1.501) 1.773 5.079 ( 0.000 -6.044 -4.078) 7.291 5.079 ( 0.000 -6.044 4.078) 7.291 5.339 ( 0.000 -0.517 -8.093) 8.110 5.339 ( 0.000 -0.517 8.093) 8.110 5.611 ( 0.000 -0.356 -1.552) 1.593 5.611 ( 0.000 -0.356 1.552) 1.593 5.717 ( 0.000 0.568 -1.302) 1.421 5.717 ( 0.000 0.568 1.302) 1.421 5.828 ( 0.000 0.812 -3.411) 3.506 5.828 ( 0.000 0.812 3.411) 3.506 5.930 ( 0.000 -1.559 -3.359) 3.703 5.930 ( 0.000 -1.559 3.359) 3.703 6.031 ( 0.000 2.548 -0.014) 2.548 6.031 ( 0.000 2.548 0.014) 2.548 6.095 ( 0.000 -0.725 -4.083) 4.147 6.095 ( 0.000 -0.725 4.083) 4.147 7.178 ( 0.000 1.717 -1.039) 2.007 7.178 ( 0.000 1.717 1.039) 2.007 7.222 ( 0.000 0.372 -0.502) 0.625 7.222 ( 0.000 0.372 0.502) 0.625 7.407 ( 0.000 -3.083 -1.664) 3.503 7.407 ( 0.000 -3.083 1.664) 3.503 7.457 ( 0.000 -4.057 -2.066) 4.553 7.457 ( 0.000 -4.057 2.066) 4.553 7.538 ( 0.000 -0.304 -0.471) 0.561 7.538 ( 0.000 -0.304 0.471) 0.561 7.670 ( 0.000 2.455 -0.909) 2.618 7.670 ( 0.000 2.455 0.909) 2.618 12.250 ( 0.000 0.295 -0.676) 0.738 12.250 ( 0.000 0.295 0.676) 0.738 12.307 ( 0.000 0.196 -0.481) 0.519 12.307 ( 0.000 0.196 0.481) 0.519 15.311 ( 0.000 -0.817 -0.029) 0.817 15.311 ( 0.000 -0.817 0.029) 0.817 15.568 ( 0.000 -0.214 -2.696) 2.704 15.568 ( 0.000 -0.214 2.696) 2.704 15.868 ( 0.000 -0.832 -0.279) 0.878 15.868 ( 0.000 -0.832 0.279) 0.878 16.052 ( 0.000 -5.955 -0.106) 5.956 16.052 ( 0.000 -5.955 0.106) 5.956 16.556 ( 0.000 3.506 -2.715) 4.434 16.556 ( 0.000 3.506 2.715) 4.434 16.687 ( 0.000 5.983 -1.560) 6.183 16.687 ( 0.000 5.983 1.560) 6.183 ======================= Grid point 87 (32/36) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 5.183 2.496 -2.808) 6.402 1.289 ( 5.183 2.496 2.808) 6.402 1.416 ( 3.492 6.672 -4.956) 9.015 1.416 ( 3.492 6.672 4.956) 9.015 1.606 ( -3.448 -2.726 -1.835) 4.763 1.606 ( -3.448 -2.726 1.835) 4.763 1.669 ( -1.618 -1.204 -4.069) 4.542 1.669 ( -1.618 -1.204 4.069) 4.542 1.788 ( 2.070 -1.469 -0.787) 2.658 1.788 ( 2.070 -1.469 0.787) 2.658 1.890 ( -0.173 -1.043 -1.509) 1.842 1.890 ( -0.173 -1.043 1.509) 1.842 1.961 ( -4.889 1.974 -2.962) 6.047 1.961 ( -4.889 1.974 2.962) 6.047 2.011 ( 0.653 1.764 -4.884) 5.234 2.011 ( 0.653 1.764 4.884) 5.234 2.143 ( 1.629 6.035 -2.005) 6.565 2.143 ( 1.629 6.035 2.005) 6.565 2.193 ( -0.226 -2.008 -2.206) 2.992 2.193 ( -0.226 -2.008 2.206) 2.992 2.323 ( 4.226 4.189 -1.500) 6.137 2.323 ( 4.226 4.189 1.500) 6.137 2.340 ( -1.375 0.569 -3.287) 3.608 2.340 ( -1.375 0.569 3.287) 3.608 2.461 ( 4.268 4.274 -8.538) 10.458 2.461 ( 4.268 4.274 8.538) 10.458 2.531 ( -1.300 5.122 -1.879) 5.608 2.531 ( -1.300 5.122 1.879) 5.608 2.708 ( -2.449 -2.013 -1.047) 3.338 2.708 ( -2.449 -2.013 1.047) 3.338 2.852 ( -2.887 0.639 -2.653) 3.973 2.852 ( -2.887 0.639 2.653) 3.973 2.955 ( 1.771 1.956 -8.001) 8.425 2.955 ( 1.771 1.956 8.001) 8.425 3.072 ( -1.336 -0.727 -4.162) 4.431 3.072 ( -1.336 -0.727 4.162) 4.431 3.323 ( -0.136 -1.169 -4.564) 4.714 3.323 ( -0.136 -1.169 4.564) 4.714 3.479 ( 3.080 -0.904 -1.412) 3.507 3.479 ( 3.080 -0.904 1.412) 3.507 3.548 ( 0.237 -0.375 -1.252) 1.328 3.548 ( 0.237 -0.375 1.252) 1.328 3.618 ( 1.492 3.833 -2.641) 4.889 3.618 ( 1.492 3.833 2.641) 4.889 3.716 ( -2.972 -0.039 -1.057) 3.154 3.716 ( -2.972 -0.039 1.057) 3.154 3.745 ( 2.676 -1.317 -3.290) 4.441 3.745 ( 2.676 -1.317 3.290) 4.441 3.923 ( -0.229 -1.750 -4.362) 4.705 3.923 ( -0.229 -1.750 4.362) 4.705 3.975 ( -2.324 -4.270 -1.729) 5.160 3.975 ( -2.324 -4.270 1.729) 5.160 4.121 ( -0.521 -1.447 -3.515) 3.836 4.121 ( -0.521 -1.447 3.515) 3.836 4.166 ( -0.113 -2.033 -3.451) 4.006 4.166 ( -0.113 -2.033 3.451) 4.006 4.405 ( 2.237 0.452 -1.808) 2.911 4.405 ( 2.237 0.452 1.808) 2.911 4.485 ( 0.444 -0.590 -1.417) 1.598 4.485 ( 0.444 -0.590 1.417) 1.598 4.654 ( 1.345 -0.641 -1.920) 2.430 4.654 ( 1.345 -0.641 1.920) 2.430 4.725 ( 4.730 2.934 -0.215) 5.571 4.725 ( 4.730 2.934 0.215) 5.571 5.045 ( -2.718 -7.245 -2.568) 8.153 5.045 ( -2.718 -7.245 2.568) 8.153 5.183 ( -11.600 2.515 -4.507) 12.697 5.183 ( -11.600 2.515 4.507) 12.697 5.654 ( 2.061 1.241 -6.217) 6.666 5.654 ( 2.061 1.241 6.217) 6.666 5.761 ( 2.924 0.675 -1.176) 3.223 5.761 ( 2.924 0.675 1.176) 3.223 5.830 ( 0.872 -0.574 -1.639) 1.943 5.830 ( 0.872 -0.574 1.639) 1.943 5.947 ( 0.994 -1.269 -2.213) 2.737 5.947 ( 0.994 -1.269 2.213) 2.737 6.005 ( -1.888 1.863 -1.081) 2.864 6.005 ( -1.888 1.863 1.081) 2.864 6.073 ( -1.759 -1.651 -4.419) 5.035 6.073 ( -1.759 -1.651 4.419) 5.035 7.181 ( 0.334 1.780 -1.110) 2.124 7.181 ( 0.334 1.780 1.110) 2.124 7.218 ( -0.394 0.133 -0.971) 1.056 7.218 ( -0.394 0.133 0.971) 1.056 7.411 ( 0.285 -4.423 -0.896) 4.522 7.411 ( 0.285 -4.423 0.896) 4.522 7.462 ( 0.340 -3.250 -1.415) 3.561 7.462 ( 0.340 -3.250 1.415) 3.561 7.549 ( 1.019 0.375 -1.297) 1.691 7.549 ( 1.019 0.375 1.297) 1.691 7.655 ( -1.286 2.096 -0.940) 2.632 7.655 ( -1.286 2.096 0.940) 2.632 12.262 ( 0.972 0.314 -0.698) 1.237 12.262 ( 0.972 0.314 0.698) 1.237 12.305 ( -0.246 0.149 -0.698) 0.755 12.305 ( -0.246 0.149 0.698) 0.755 15.356 ( 3.782 -0.671 -1.113) 3.999 15.356 ( 3.782 -0.671 1.113) 3.999 15.540 ( -2.512 -0.393 -2.588) 3.628 15.540 ( -2.512 -0.393 2.588) 3.628 15.872 ( 0.301 -0.884 -0.212) 0.958 15.872 ( 0.301 -0.884 0.212) 0.958 16.051 ( -0.062 -5.970 -0.072) 5.970 16.051 ( -0.062 -5.970 0.072) 5.970 16.558 ( 0.137 4.557 -2.202) 5.063 16.558 ( 0.137 4.557 2.202) 5.063 16.667 ( -1.525 5.000 -0.754) 5.282 16.667 ( -1.525 5.000 0.754) 5.282 ======================= Grid point 89 (33/36) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.000 3.251 -0.000) 3.251 1.399 ( 0.000 3.251 0.000) 3.251 1.413 ( -0.000 2.289 -0.000) 2.289 1.413 ( -0.000 2.289 0.000) 2.289 1.599 ( -0.000 -0.631 -0.000) 0.631 1.599 ( 0.000 -0.631 0.000) 0.631 1.620 ( 0.000 -0.764 -0.000) 0.764 1.620 ( -0.000 -0.764 0.000) 0.764 1.824 ( 0.000 -0.327 0.000) 0.327 1.824 ( 0.000 -0.327 0.000) 0.327 1.857 ( -0.000 1.580 0.000) 1.580 1.857 ( 0.000 1.580 0.000) 1.580 1.925 ( 0.000 -2.178 0.000) 2.178 1.925 ( 0.000 -2.178 0.000) 2.178 2.019 ( 0.000 -0.373 0.000) 0.373 2.019 ( 0.000 -0.373 0.000) 0.373 2.152 ( 0.000 8.014 0.000) 8.014 2.152 ( 0.000 8.014 0.000) 8.014 2.199 ( 0.000 -1.274 -0.000) 1.274 2.199 ( 0.000 -1.274 0.000) 1.274 2.320 ( 0.000 0.148 0.000) 0.148 2.320 ( 0.000 0.148 0.000) 0.148 2.381 ( 0.000 5.517 0.000) 5.517 2.381 ( 0.000 5.517 0.000) 5.517 2.500 ( 0.000 2.891 0.000) 2.891 2.500 ( 0.000 2.891 0.000) 2.891 2.578 ( -0.000 7.064 -0.000) 7.064 2.578 ( 0.000 7.064 -0.000) 7.064 2.617 ( -0.000 -0.886 0.000) 0.886 2.617 ( 0.000 -0.886 0.000) 0.886 2.823 ( 0.000 -1.556 -0.000) 1.556 2.823 ( 0.000 -1.556 0.000) 1.556 2.980 ( 0.000 4.365 -0.000) 4.365 2.980 ( 0.000 4.365 0.000) 4.365 3.051 ( 0.000 -3.445 0.000) 3.445 3.051 ( 0.000 -3.445 0.000) 3.445 3.328 ( 0.000 -0.392 0.000) 0.392 3.328 ( 0.000 -0.392 0.000) 0.392 3.514 ( 0.000 -2.895 0.000) 2.895 3.514 ( 0.000 -2.895 0.000) 2.895 3.581 ( -0.000 0.550 0.000) 0.550 3.581 ( 0.000 0.550 0.000) 0.550 3.620 ( 0.000 1.687 0.000) 1.687 3.620 ( 0.000 1.687 0.000) 1.687 3.664 ( 0.000 2.291 0.000) 2.291 3.664 ( 0.000 2.291 0.000) 2.291 3.787 ( 0.000 -2.707 0.000) 2.707 3.787 ( 0.000 -2.707 0.000) 2.707 3.920 ( -0.000 -0.456 -0.000) 0.456 3.920 ( 0.000 -0.456 0.000) 0.456 3.937 ( 0.000 -4.525 0.000) 4.525 3.937 ( 0.000 -4.525 0.000) 4.525 4.116 ( 0.000 -0.708 0.000) 0.708 4.116 ( 0.000 -0.708 0.000) 0.708 4.163 ( 0.000 -2.645 -0.000) 2.645 4.163 ( 0.000 -2.645 -0.000) 2.645 4.440 ( 0.000 0.577 0.000) 0.577 4.440 ( 0.000 0.577 0.000) 0.577 4.486 ( -0.000 -0.750 0.000) 0.750 4.486 ( 0.000 -0.750 0.000) 0.750 4.670 ( 0.000 -3.341 0.000) 3.341 4.670 ( 0.000 -3.341 0.000) 3.341 4.871 ( 0.000 3.355 0.000) 3.355 4.871 ( 0.000 3.355 0.000) 3.355 4.934 ( -0.000 4.878 0.000) 4.878 4.934 ( -0.000 4.878 0.000) 4.878 5.031 ( 0.000 -6.323 0.000) 6.323 5.031 ( 0.000 -6.323 0.000) 6.323 5.676 ( 0.000 2.805 0.000) 2.805 5.676 ( 0.000 2.805 0.000) 2.805 5.783 ( 0.000 -1.284 0.000) 1.284 5.783 ( 0.000 -1.284 0.000) 1.284 5.879 ( -0.000 2.710 0.000) 2.710 5.879 ( 0.000 2.710 0.000) 2.710 5.923 ( -0.000 -0.365 0.000) 0.365 5.923 ( 0.000 -0.365 -0.000) 0.365 6.005 ( 0.000 -1.872 0.000) 1.872 6.005 ( 0.000 -1.872 0.000) 1.872 6.040 ( -0.000 -2.130 -0.000) 2.130 6.040 ( 0.000 -2.130 0.000) 2.130 7.188 ( 0.000 2.094 -0.000) 2.094 7.188 ( 0.000 2.094 0.000) 2.094 7.210 ( -0.000 -0.263 -0.000) 0.263 7.210 ( 0.000 -0.263 0.000) 0.263 7.415 ( 0.000 -5.744 -0.000) 5.744 7.415 ( 0.000 -5.744 0.000) 5.744 7.466 ( 0.000 -2.635 0.000) 2.635 7.466 ( 0.000 -2.635 0.000) 2.635 7.568 ( 0.000 1.469 -0.000) 1.469 7.568 ( 0.000 1.469 0.000) 1.469 7.633 ( 0.000 1.431 0.000) 1.431 7.633 ( 0.000 1.431 0.000) 1.431 12.278 ( 0.000 0.386 -0.000) 0.386 12.278 ( 0.000 0.386 0.000) 0.386 12.299 ( 0.000 0.052 -0.000) 0.052 12.299 ( 0.000 0.052 0.000) 0.052 15.427 ( 0.000 -0.028 0.000) 0.028 15.427 ( 0.000 -0.028 0.000) 0.028 15.485 ( -0.000 -1.054 0.000) 1.054 15.485 ( 0.000 -1.054 0.000) 1.054 15.876 ( 0.000 -0.939 0.000) 0.939 15.876 ( 0.000 -0.939 0.000) 0.939 16.050 ( 0.000 -5.987 0.000) 5.987 16.050 ( 0.000 -5.987 0.000) 5.987 16.560 ( -0.000 6.131 0.000) 6.131 16.560 ( 0.000 6.131 0.000) 6.131 16.646 ( 0.000 3.488 -0.000) 3.488 16.646 ( 0.000 3.488 0.000) 3.488 ======================= Grid point 95 (34/36) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.000 6.729 -1.836) 6.975 1.339 ( 0.000 6.729 1.836) 6.975 1.470 ( 0.000 -1.550 -2.375) 2.836 1.470 ( 0.000 -1.550 2.375) 2.836 1.575 ( 0.000 1.117 -6.377) 6.474 1.575 ( 0.000 1.117 6.377) 6.474 1.678 ( 0.000 -0.158 -0.157) 0.223 1.678 ( 0.000 -0.158 0.157) 0.223 1.734 ( 0.000 -5.081 -6.474) 8.230 1.734 ( 0.000 -5.081 6.474) 8.230 1.803 ( 0.000 -1.521 -2.652) 3.057 1.803 ( 0.000 -1.521 2.652) 3.057 1.958 ( 0.000 -2.154 -1.931) 2.893 1.958 ( 0.000 -2.154 1.931) 2.893 2.117 ( 0.000 1.080 -0.450) 1.170 2.117 ( 0.000 1.080 0.450) 1.170 2.234 ( 0.000 5.872 -3.905) 7.052 2.234 ( 0.000 5.872 3.905) 7.052 2.253 ( 0.000 3.951 -0.214) 3.957 2.253 ( 0.000 3.951 0.214) 3.957 2.310 ( 0.000 -0.274 -5.498) 5.505 2.310 ( 0.000 -0.274 5.498) 5.505 2.352 ( 0.000 -1.280 -0.882) 1.555 2.352 ( 0.000 -1.280 0.882) 1.555 2.533 ( 0.000 1.815 -0.489) 1.880 2.533 ( 0.000 1.815 0.489) 1.880 2.641 ( 0.000 6.073 -3.360) 6.941 2.641 ( 0.000 6.073 3.360) 6.941 2.756 ( 0.000 3.873 -0.989) 3.997 2.756 ( 0.000 3.873 0.989) 3.997 2.836 ( 0.000 -3.530 -3.175) 4.748 2.836 ( 0.000 -3.530 3.175) 4.748 2.994 ( 0.000 3.617 -2.135) 4.200 2.994 ( 0.000 3.617 2.135) 4.200 3.092 ( 0.000 -1.763 -2.194) 2.814 3.092 ( 0.000 -1.763 2.194) 2.814 3.279 ( 0.000 -2.823 -3.624) 4.594 3.279 ( 0.000 -2.823 3.624) 4.594 3.399 ( 0.000 -1.489 -1.168) 1.892 3.399 ( 0.000 -1.489 1.168) 1.892 3.578 ( 0.000 1.447 -2.361) 2.769 3.578 ( 0.000 1.447 2.361) 2.769 3.645 ( 0.000 1.286 -1.107) 1.697 3.645 ( 0.000 1.286 1.107) 1.697 3.693 ( 0.000 -1.332 -1.949) 2.361 3.693 ( 0.000 -1.332 1.949) 2.361 3.750 ( 0.000 -0.670 -0.646) 0.931 3.750 ( 0.000 -0.670 0.646) 0.931 3.884 ( 0.000 -0.449 -1.636) 1.697 3.884 ( 0.000 -0.449 1.636) 1.697 3.937 ( 0.000 -1.397 -1.077) 1.764 3.937 ( 0.000 -1.397 1.077) 1.764 4.096 ( 0.000 -0.532 -0.795) 0.957 4.096 ( 0.000 -0.532 0.795) 0.957 4.161 ( 0.000 0.501 -0.214) 0.545 4.161 ( 0.000 0.501 0.214) 0.545 4.389 ( 0.000 0.521 -1.557) 1.642 4.389 ( 0.000 0.521 1.557) 1.642 4.458 ( 0.000 -0.805 -1.397) 1.613 4.458 ( 0.000 -0.805 1.397) 1.613 4.623 ( 0.000 -1.838 -1.850) 2.608 4.623 ( 0.000 -1.838 1.850) 2.608 4.701 ( 0.000 0.157 -0.073) 0.173 4.701 ( 0.000 0.157 0.073) 0.173 4.984 ( 0.000 -1.929 -1.957) 2.747 4.984 ( 0.000 -1.929 1.957) 2.747 5.321 ( 0.000 -0.669 -4.850) 4.896 5.321 ( 0.000 -0.669 4.850) 4.896 5.590 ( 0.000 -1.054 -0.980) 1.439 5.590 ( 0.000 -1.054 0.980) 1.439 5.726 ( 0.000 0.254 -0.649) 0.697 5.726 ( 0.000 0.254 0.649) 0.697 5.849 ( 0.000 0.860 -2.451) 2.598 5.849 ( 0.000 0.860 2.451) 2.598 5.907 ( 0.000 -0.572 -3.067) 3.119 5.907 ( 0.000 -0.572 3.067) 3.119 6.054 ( 0.000 -0.751 -2.293) 2.412 6.054 ( 0.000 -0.751 2.293) 2.412 6.104 ( 0.000 1.618 -0.095) 1.621 6.104 ( 0.000 1.618 0.095) 1.621 7.214 ( 0.000 1.147 -0.699) 1.343 7.214 ( 0.000 1.147 0.699) 1.343 7.229 ( 0.000 0.197 -0.369) 0.418 7.229 ( 0.000 0.197 0.369) 0.418 7.342 ( 0.000 -1.597 -1.119) 1.950 7.342 ( 0.000 -1.597 1.119) 1.950 7.412 ( 0.000 -1.051 -0.896) 1.381 7.412 ( 0.000 -1.051 0.896) 1.381 7.523 ( 0.000 -0.795 -0.297) 0.849 7.523 ( 0.000 -0.795 0.297) 0.849 7.692 ( 0.000 0.155 -0.469) 0.494 7.692 ( 0.000 0.155 0.469) 0.494 12.256 ( 0.000 0.196 -0.256) 0.322 12.256 ( 0.000 0.196 0.256) 0.322 12.312 ( 0.000 0.165 -0.173) 0.239 12.312 ( 0.000 0.165 0.173) 0.239 15.295 ( 0.000 -0.497 -0.000) 0.497 15.295 ( 0.000 -0.497 0.000) 0.497 15.565 ( 0.000 0.005 -1.254) 1.254 15.565 ( 0.000 0.005 1.254) 1.254 15.864 ( 0.000 0.678 -0.338) 0.757 15.864 ( 0.000 0.678 0.338) 0.757 15.937 ( 0.000 -4.069 -0.087) 4.070 15.937 ( 0.000 -4.069 0.087) 4.070 16.625 ( 0.000 2.083 -0.862) 2.254 16.625 ( 0.000 2.083 0.862) 2.254 16.787 ( 0.000 2.697 -0.950) 2.860 16.787 ( 0.000 2.697 0.950) 2.860 ======================= Grid point 97 (35/36) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 3.305 5.272 -3.518) 7.148 1.376 ( 3.305 5.272 3.518) 7.148 1.488 ( 1.378 -3.666 -2.776) 4.801 1.488 ( 1.378 -3.666 2.776) 4.801 1.583 ( -2.161 4.043 -5.934) 7.498 1.583 ( -2.161 4.043 5.934) 7.498 1.633 ( -2.705 -1.283 -3.569) 4.658 1.633 ( -2.705 -1.283 3.569) 4.658 1.731 ( 3.434 -3.713 -3.722) 6.280 1.731 ( 3.434 -3.713 3.722) 6.280 1.850 ( 1.969 -1.517 -1.979) 3.177 1.850 ( 1.969 -1.517 1.979) 3.177 1.954 ( -0.795 -1.008 -1.069) 1.671 1.954 ( -0.795 -1.008 1.069) 1.671 2.074 ( -6.931 1.531 -1.809) 7.325 2.074 ( -6.931 1.531 1.809) 7.325 2.163 ( 2.226 1.169 -1.246) 2.806 2.163 ( 2.226 1.169 1.246) 2.806 2.283 ( 0.439 2.990 -0.042) 3.022 2.283 ( 0.439 2.990 0.042) 3.022 2.330 ( 0.285 -0.364 -1.488) 1.558 2.330 ( 0.285 -0.364 1.488) 1.558 2.453 ( 7.305 4.666 -1.381) 8.777 2.453 ( 7.305 4.666 1.381) 8.777 2.512 ( -2.040 -0.559 -0.538) 2.183 2.512 ( -2.040 -0.559 0.538) 2.183 2.654 ( 1.546 7.396 -2.447) 7.942 2.654 ( 1.546 7.396 2.447) 7.942 2.753 ( -0.740 4.185 -1.883) 4.648 2.753 ( -0.740 4.185 1.883) 4.648 2.816 ( -1.961 -3.901 -1.414) 4.590 2.816 ( -1.961 -3.901 1.414) 4.590 2.981 ( -0.636 1.930 -3.788) 4.298 2.981 ( -0.636 1.930 3.788) 4.298 3.062 ( -2.576 -1.793 -2.587) 4.067 3.062 ( -2.576 -1.793 2.587) 4.067 3.295 ( 2.350 -1.188 -2.358) 3.534 3.295 ( 2.350 -1.188 2.358) 3.534 3.457 ( 4.535 -0.822 -0.218) 4.614 3.457 ( 4.535 -0.822 0.218) 4.614 3.535 ( -3.503 -0.529 -0.797) 3.631 3.535 ( -3.503 -0.529 0.797) 3.631 3.658 ( -0.299 0.525 -1.926) 2.019 3.658 ( -0.299 0.525 1.926) 2.019 3.711 ( 1.291 -1.431 -0.639) 2.031 3.711 ( 1.291 -1.431 0.639) 2.031 3.730 ( -0.839 -0.209 -0.740) 1.137 3.730 ( -0.839 -0.209 0.740) 1.137 3.891 ( 0.038 0.102 -0.931) 0.937 3.891 ( 0.038 0.102 0.931) 0.937 3.922 ( -0.973 -0.733 -1.553) 1.973 3.922 ( -0.973 -0.733 1.553) 1.973 4.103 ( 0.546 -0.212 -1.161) 1.300 4.103 ( 0.546 -0.212 1.161) 1.300 4.145 ( -1.264 -0.189 -1.422) 1.912 4.145 ( -1.264 -0.189 1.422) 1.912 4.412 ( 1.844 0.301 -1.267) 2.258 4.412 ( 1.844 0.301 1.267) 2.258 4.462 ( 0.177 -1.029 -1.119) 1.531 4.462 ( 0.177 -1.029 1.119) 1.531 4.627 ( 0.552 -0.604 -1.708) 1.894 4.627 ( 0.552 -0.604 1.708) 1.894 4.746 ( 3.159 -2.416 -0.429) 4.000 4.746 ( 3.159 -2.416 0.429) 4.000 4.935 ( -1.780 -1.333 -1.168) 2.512 4.935 ( -1.780 -1.333 1.168) 2.512 5.232 ( -7.760 1.544 -2.342) 8.252 5.232 ( -7.760 1.544 2.342) 8.252 5.665 ( 4.355 0.034 -3.168) 5.386 5.665 ( 4.355 0.034 3.168) 5.386 5.774 ( 4.839 0.149 -0.771) 4.902 5.774 ( 4.839 0.149 0.771) 4.902 5.821 ( -1.959 0.081 -3.399) 3.924 5.821 ( -1.959 0.081 3.399) 3.924 5.925 ( 1.459 -0.642 -1.992) 2.551 5.925 ( 1.459 -0.642 1.992) 2.551 6.029 ( -2.240 -1.208 -2.695) 3.706 6.029 ( -2.240 -1.208 2.695) 3.706 6.052 ( -4.389 1.147 -0.437) 4.558 6.052 ( -4.389 1.147 0.437) 4.558 7.211 ( -0.240 0.674 -0.065) 0.719 7.211 ( -0.240 0.674 0.065) 0.719 7.224 ( -0.401 0.036 -1.001) 1.079 7.224 ( -0.401 0.036 1.001) 1.079 7.347 ( 0.372 -0.546 -0.832) 1.063 7.347 ( 0.372 -0.546 0.832) 1.063 7.409 ( -0.227 -1.997 -0.615) 2.101 7.409 ( -0.227 -1.997 0.615) 2.101 7.549 ( 2.276 -0.198 -0.729) 2.398 7.549 ( 2.276 -0.198 0.729) 2.398 7.670 ( -1.932 -0.065 -0.511) 1.999 7.670 ( -1.932 -0.065 0.511) 1.999 12.269 ( 1.058 0.230 -0.277) 1.117 12.269 ( 1.058 0.230 0.277) 1.117 12.308 ( -0.373 0.111 -0.280) 0.480 12.308 ( -0.373 0.111 0.280) 0.480 15.343 ( 4.121 -0.399 -0.433) 4.163 15.343 ( 4.121 -0.399 0.433) 4.163 15.534 ( -2.952 -0.171 -1.173) 3.181 15.534 ( -2.952 -0.171 1.173) 3.181 15.868 ( 0.352 0.866 -0.244) 0.966 15.868 ( 0.352 0.866 0.244) 0.966 15.935 ( -0.147 -4.242 -0.074) 4.245 15.935 ( -0.147 -4.242 0.074) 4.245 16.639 ( 1.426 2.367 -0.720) 2.856 16.639 ( 1.426 2.367 0.720) 2.856 16.755 ( -2.702 2.474 -0.577) 3.708 16.755 ( -2.702 2.474 0.577) 3.708 ======================= Grid point 99 (36/36) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.000 1.999 0.000) 1.999 1.457 ( 0.000 1.999 0.000) 1.999 1.466 ( -0.000 1.791 -0.000) 1.791 1.466 ( 0.000 1.791 -0.000) 1.791 1.572 ( -0.000 -2.073 0.000) 2.073 1.572 ( 0.000 -2.073 0.000) 2.073 1.575 ( -0.000 -1.447 -0.000) 1.447 1.575 ( 0.000 -1.447 -0.000) 1.447 1.828 ( -0.000 0.806 0.000) 0.806 1.828 ( 0.000 0.806 0.000) 0.806 1.852 ( 0.000 -1.064 0.000) 1.064 1.852 ( 0.000 -1.064 0.000) 1.064 1.928 ( 0.000 1.648 0.000) 1.648 1.928 ( -0.000 1.648 0.000) 1.648 1.983 ( 0.000 -2.880 -0.000) 2.880 1.983 ( -0.000 -2.880 0.000) 2.880 2.212 ( 0.000 2.200 0.000) 2.200 2.212 ( 0.000 2.200 0.000) 2.200 2.254 ( -0.000 -0.565 0.000) 0.565 2.254 ( 0.000 -0.565 0.000) 0.565 2.367 ( 0.000 4.898 0.000) 4.898 2.367 ( 0.000 4.898 0.000) 4.898 2.465 ( 0.000 -4.053 0.000) 4.053 2.465 ( 0.000 -4.053 0.000) 4.053 2.562 ( -0.000 9.773 0.000) 9.773 2.562 ( 0.000 9.773 0.000) 9.773 2.678 ( -0.000 1.434 -0.000) 1.434 2.678 ( 0.000 1.434 0.000) 1.434 2.736 ( -0.000 5.869 -0.000) 5.869 2.736 ( 0.000 5.869 -0.000) 5.869 2.775 ( -0.000 -1.488 0.000) 1.488 2.775 ( 0.000 -1.488 0.000) 1.488 2.985 ( 0.000 -1.313 -0.000) 1.313 2.985 ( 0.000 -1.313 0.000) 1.313 3.016 ( 0.000 -1.620 0.000) 1.620 3.016 ( -0.000 -1.620 0.000) 1.620 3.363 ( 0.000 3.302 0.000) 3.302 3.363 ( 0.000 3.302 0.000) 3.302 3.441 ( -0.000 -3.708 0.000) 3.708 3.441 ( 0.000 -3.708 0.000) 3.708 3.582 ( -0.000 -0.466 0.000) 0.466 3.582 ( 0.000 -0.466 0.000) 0.466 3.588 ( -0.000 -1.739 -0.000) 1.739 3.588 ( 0.000 -1.739 -0.000) 1.739 3.731 ( -0.000 0.477 -0.000) 0.477 3.731 ( 0.000 0.477 -0.000) 0.477 3.734 ( 0.000 -1.562 0.000) 1.562 3.734 ( 0.000 -1.562 0.000) 1.562 3.882 ( 0.000 0.980 0.000) 0.980 3.882 ( 0.000 0.980 0.000) 0.980 3.913 ( 0.000 -0.404 0.000) 0.404 3.913 ( 0.000 -0.404 0.000) 0.404 4.113 ( 0.000 0.287 0.000) 0.287 4.113 ( 0.000 0.286 0.000) 0.286 4.126 ( -0.000 -0.992 -0.000) 0.992 4.126 ( 0.000 -0.992 -0.000) 0.992 4.440 ( 0.000 0.019 0.000) 0.019 4.440 ( 0.000 0.019 0.000) 0.019 4.461 ( -0.000 -1.477 0.000) 1.477 4.461 ( 0.000 -1.477 0.000) 1.477 4.640 ( 0.000 1.837 0.000) 1.837 4.640 ( 0.000 1.837 0.000) 1.837 4.763 ( -0.000 -8.879 0.000) 8.879 4.763 ( 0.000 -8.879 0.000) 8.879 5.029 ( -0.000 3.146 -0.000) 3.146 5.029 ( 0.000 3.146 -0.000) 3.146 5.038 ( -0.000 2.460 0.000) 2.460 5.038 ( -0.000 2.460 0.000) 2.460 5.728 ( 0.000 2.050 -0.000) 2.050 5.728 ( 0.000 2.050 -0.000) 2.050 5.761 ( 0.000 -1.058 0.000) 1.058 5.761 ( -0.000 -1.058 0.000) 1.058 5.921 ( -0.000 0.338 0.000) 0.338 5.921 ( 0.000 0.338 0.000) 0.338 5.927 ( -0.000 1.268 -0.000) 1.268 5.927 ( 0.000 1.268 -0.000) 1.268 5.962 ( 0.000 -1.172 0.000) 1.172 5.962 ( 0.000 -1.172 0.000) 1.172 5.989 ( -0.000 -2.329 -0.000) 2.329 5.989 ( 0.000 -2.329 0.000) 2.329 7.208 ( 0.000 0.242 -0.000) 0.242 7.208 ( 0.000 0.242 0.000) 0.242 7.219 ( 0.000 -0.078 -0.000) 0.078 7.219 ( 0.000 -0.078 0.000) 0.078 7.352 ( 0.000 0.712 0.000) 0.712 7.352 ( 0.000 0.712 0.000) 0.712 7.406 ( 0.000 -3.110 -0.000) 3.110 7.406 ( 0.000 -3.110 0.000) 3.110 7.596 ( -0.000 1.378 0.000) 1.378 7.596 ( 0.000 1.378 0.000) 1.378 7.628 ( -0.000 -1.380 0.000) 1.380 7.628 ( 0.000 -1.380 0.000) 1.380 12.289 ( -0.000 0.567 0.000) 0.567 12.289 ( 0.000 0.567 -0.000) 0.567 12.298 ( -0.000 -0.243 0.000) 0.243 12.298 ( 0.000 -0.243 0.000) 0.243 15.434 ( 0.000 0.747 0.000) 0.747 15.434 ( 0.000 0.747 0.000) 0.747 15.458 ( -0.000 -1.385 -0.000) 1.385 15.458 ( 0.000 -1.385 0.000) 1.385 15.873 ( 0.000 1.116 0.000) 1.116 15.873 ( 0.000 1.116 0.000) 1.116 15.933 ( 0.000 -4.482 0.000) 4.482 15.933 ( 0.000 -4.482 0.000) 4.482 16.674 ( -0.000 3.803 0.000) 3.803 16.674 ( 0.000 3.803 0.000) 3.803 16.703 ( -0.000 1.094 0.000) 1.094 16.703 ( 0.000 1.094 0.000) 1.094 =================== 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 3/12960 10.0 238.261 250.385 290.257 0.000 0.000 0.000 3/12960 20.0 35.864 41.835 44.815 0.000 0.000 0.000 3/12960 30.0 13.505 16.409 16.867 0.000 0.000 0.000 3/12960 40.0 7.428 9.192 9.313 0.000 0.000 0.000 3/12960 50.0 4.942 6.169 6.218 0.000 0.000 0.000 3/12960 60.0 3.668 4.595 4.625 0.000 0.000 0.000 3/12960 70.0 2.914 3.654 3.677 0.000 0.000 0.000 3/12960 80.0 2.422 3.035 3.055 0.000 0.000 0.000 3/12960 90.0 2.076 2.599 2.618 0.000 0.000 0.000 3/12960 100.0 1.819 2.277 2.294 0.000 0.000 0.000 3/12960 110.0 1.622 2.028 2.044 0.000 0.000 0.000 3/12960 120.0 1.465 1.831 1.846 0.000 0.000 0.000 3/12960 130.0 1.338 1.671 1.684 0.000 0.000 0.000 3/12960 140.0 1.231 1.539 1.550 0.000 0.000 0.000 3/12960 150.0 1.142 1.427 1.437 0.000 0.000 0.000 3/12960 160.0 1.065 1.331 1.340 0.000 0.000 0.000 3/12960 170.0 0.998 1.249 1.255 0.000 0.000 0.000 3/12960 180.0 0.940 1.177 1.182 0.000 0.000 0.000 3/12960 190.0 0.888 1.113 1.117 0.000 0.000 0.000 3/12960 200.0 0.842 1.056 1.059 0.000 0.000 0.000 3/12960 210.0 0.801 1.006 1.007 0.000 0.000 0.000 3/12960 220.0 0.764 0.960 0.960 0.000 0.000 0.000 3/12960 230.0 0.730 0.918 0.917 0.000 0.000 0.000 3/12960 240.0 0.699 0.881 0.879 0.000 0.000 0.000 3/12960 250.0 0.671 0.846 0.843 0.000 0.000 0.000 3/12960 260.0 0.645 0.814 0.811 0.000 0.000 0.000 3/12960 270.0 0.622 0.785 0.780 0.000 0.000 0.000 3/12960 280.0 0.599 0.758 0.753 0.000 0.000 0.000 3/12960 290.0 0.579 0.733 0.727 0.000 0.000 0.000 3/12960 300.0 0.560 0.709 0.702 0.000 0.000 0.000 3/12960 310.0 0.542 0.687 0.680 0.000 0.000 0.000 3/12960 320.0 0.525 0.666 0.659 0.000 0.000 0.000 3/12960 330.0 0.510 0.647 0.639 0.000 0.000 0.000 3/12960 340.0 0.495 0.629 0.620 0.000 0.000 0.000 3/12960 350.0 0.481 0.612 0.603 0.000 0.000 0.000 3/12960 360.0 0.468 0.595 0.586 0.000 0.000 0.000 3/12960 370.0 0.455 0.580 0.571 0.000 0.000 0.000 3/12960 380.0 0.444 0.566 0.556 0.000 0.000 0.000 3/12960 390.0 0.432 0.552 0.542 0.000 0.000 0.000 3/12960 400.0 0.422 0.539 0.528 0.000 0.000 0.000 3/12960 410.0 0.412 0.526 0.516 0.000 0.000 0.000 3/12960 420.0 0.402 0.514 0.503 0.000 0.000 0.000 3/12960 430.0 0.393 0.503 0.492 0.000 0.000 0.000 3/12960 440.0 0.384 0.492 0.481 0.000 0.000 0.000 3/12960 450.0 0.376 0.481 0.470 0.000 0.000 0.000 3/12960 460.0 0.368 0.471 0.460 0.000 0.000 0.000 3/12960 470.0 0.360 0.462 0.451 0.000 0.000 0.000 3/12960 480.0 0.353 0.453 0.441 0.000 0.000 0.000 3/12960 490.0 0.346 0.444 0.433 0.000 0.000 0.000 3/12960 500.0 0.339 0.436 0.424 0.000 0.000 0.000 3/12960 510.0 0.333 0.427 0.416 0.000 0.000 0.000 3/12960 520.0 0.327 0.420 0.408 0.000 0.000 0.000 3/12960 530.0 0.320 0.412 0.400 0.000 0.000 0.000 3/12960 540.0 0.315 0.405 0.393 0.000 0.000 0.000 3/12960 550.0 0.309 0.398 0.386 0.000 0.000 0.000 3/12960 560.0 0.304 0.391 0.379 0.000 0.000 0.000 3/12960 570.0 0.299 0.384 0.373 0.000 0.000 0.000 3/12960 580.0 0.294 0.378 0.366 0.000 0.000 0.000 3/12960 590.0 0.289 0.372 0.360 0.000 0.000 0.000 3/12960 600.0 0.284 0.366 0.354 0.000 0.000 0.000 3/12960 610.0 0.279 0.360 0.349 0.000 0.000 0.000 3/12960 620.0 0.275 0.355 0.343 0.000 0.000 0.000 3/12960 630.0 0.271 0.349 0.338 0.000 0.000 0.000 3/12960 640.0 0.267 0.344 0.332 0.000 0.000 0.000 3/12960 650.0 0.263 0.339 0.327 0.000 0.000 0.000 3/12960 660.0 0.259 0.334 0.323 0.000 0.000 0.000 3/12960 670.0 0.255 0.329 0.318 0.000 0.000 0.000 3/12960 680.0 0.251 0.325 0.313 0.000 0.000 0.000 3/12960 690.0 0.248 0.320 0.309 0.000 0.000 0.000 3/12960 700.0 0.244 0.316 0.304 0.000 0.000 0.000 3/12960 710.0 0.241 0.312 0.300 0.000 0.000 0.000 3/12960 720.0 0.238 0.308 0.296 0.000 0.000 0.000 3/12960 730.0 0.235 0.304 0.292 0.000 0.000 0.000 3/12960 740.0 0.231 0.300 0.288 0.000 0.000 0.000 3/12960 750.0 0.228 0.296 0.284 0.000 0.000 0.000 3/12960 760.0 0.225 0.292 0.281 0.000 0.000 0.000 3/12960 770.0 0.223 0.288 0.277 0.000 0.000 0.000 3/12960 780.0 0.220 0.285 0.274 0.000 0.000 0.000 3/12960 790.0 0.217 0.281 0.270 0.000 0.000 0.000 3/12960 800.0 0.214 0.278 0.267 0.000 0.000 0.000 3/12960 810.0 0.212 0.275 0.264 0.000 0.000 0.000 3/12960 820.0 0.209 0.272 0.260 0.000 0.000 0.000 3/12960 830.0 0.207 0.268 0.257 0.000 0.000 0.000 3/12960 840.0 0.204 0.265 0.254 0.000 0.000 0.000 3/12960 850.0 0.202 0.262 0.251 0.000 0.000 0.000 3/12960 860.0 0.200 0.259 0.248 0.000 0.000 0.000 3/12960 870.0 0.198 0.257 0.246 0.000 0.000 0.000 3/12960 880.0 0.195 0.254 0.243 0.000 0.000 0.000 3/12960 890.0 0.193 0.251 0.240 0.000 0.000 0.000 3/12960 900.0 0.191 0.248 0.237 0.000 0.000 0.000 3/12960 910.0 0.189 0.246 0.235 0.000 0.000 0.000 3/12960 920.0 0.187 0.243 0.232 0.000 0.000 0.000 3/12960 930.0 0.185 0.241 0.230 0.000 0.000 0.000 3/12960 940.0 0.183 0.238 0.227 0.000 0.000 0.000 3/12960 950.0 0.181 0.236 0.225 0.000 0.000 0.000 3/12960 960.0 0.179 0.233 0.223 0.000 0.000 0.000 3/12960 970.0 0.178 0.231 0.221 0.000 0.000 0.000 3/12960 980.0 0.176 0.229 0.218 0.000 0.000 0.000 3/12960 990.0 0.174 0.227 0.216 0.000 0.000 0.000 3/12960 1000.0 0.172 0.224 0.214 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m456.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:39:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|