----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:56:19]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.595341230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.595341230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.225676610000001 Atomic positions (fractional): *1 O 0.76378095769827 0.02552544142258 0.41778532881169 15.999 2 O 0.23621904230173 0.97447455857742 0.91778532881169 15.999 3 O 0.02552544142258 0.76378095769827 0.58221467118831 15.999 4 O 0.52552544142258 0.73621904230173 0.16778532881169 15.999 5 O 0.47447455857742 0.26378095769827 0.66778532881169 15.999 6 O 0.73621904230173 0.52552544142258 0.83221467118831 15.999 7 O 0.26378095769827 0.47447455857742 0.33221467118831 15.999 8 O 0.97447455857742 0.23621904230173 0.08221467118831 15.999 *9 O 0.76795192031689 0.44262918983615 0.42207049881709 15.999 10 O 0.26795192031689 0.05737081016385 0.32792950118291 15.999 11 O 0.73204807968311 0.94262918983615 0.82792950118291 15.999 12 O 0.05737081016385 0.26795192031689 0.67207049881709 15.999 13 O 0.94262918983615 0.73204807968311 0.17207049881709 15.999 14 O 0.23204807968311 0.55737081016385 0.92207049881709 15.999 15 O 0.44262918983615 0.76795192031689 0.57792950118291 15.999 16 O 0.55737081016385 0.23204807968311 0.07792950118291 15.999 *17 K 0.06616617066896 0.46465295994840 0.49940991625765 39.098 *18 K 0.76600742147542 0.35094788324601 0.64284885275510 39.098 19 K 0.23399257852458 0.64905211675399 0.14284885275510 39.098 20 K 0.85094788324601 0.73399257852458 0.39284885275510 39.098 21 K 0.64905211675399 0.23399257852458 0.85715114724490 39.098 22 K 0.14905211675399 0.26600742147542 0.89284885275510 39.098 23 K 0.73399257852458 0.85094788324601 0.60715114724490 39.098 24 K 0.26600742147542 0.14905211675399 0.10715114724490 39.098 *25 K 0.94119618260986 0.94119618260986 0.00000000000000 39.098 26 K 0.55880381739014 0.44119618260986 0.25000000000000 39.098 27 K 0.44119618260986 0.55880381739014 0.75000000000000 39.098 28 K 0.05880381739014 0.05880381739014 0.50000000000000 39.098 *29 K 0.52607687537382 0.52607687537382 0.00000000000000 39.098 30 K 0.97392312462618 0.02607687537382 0.25000000000000 39.098 31 K 0.02607687537382 0.97392312462618 0.75000000000000 39.098 32 K 0.47392312462618 0.47392312462618 0.50000000000000 39.098 33 K 0.46465295994840 0.06616617066896 0.50059008374235 39.098 34 K 0.96465295994840 0.43383382933104 0.24940991625765 39.098 35 K 0.03534704005160 0.56616617066896 0.74940991625765 39.098 36 K 0.43383382933104 0.96465295994840 0.75059008374235 39.098 37 K 0.56616617066896 0.03534704005160 0.25059008374235 39.098 38 K 0.53534704005160 0.93383382933104 0.00059008374235 39.098 39 K 0.35094788324601 0.76600742147542 0.35715114724490 39.098 40 K 0.93383382933104 0.53534704005160 0.99940991625765 39.098 *41 Cu 0.73439721859443 0.73548491025261 0.16729425383637 63.546 42 Cu 0.26560278140557 0.26451508974739 0.66729425383637 63.546 43 Cu 0.73548491025261 0.73439721859443 0.83270574616363 63.546 44 Cu 0.23548491025261 0.76560278140557 0.91729425383637 63.546 45 Cu 0.76451508974739 0.23439721859443 0.41729425383637 63.546 46 Cu 0.76560278140557 0.23548491025261 0.08270574616363 63.546 47 Cu 0.23439721859443 0.76451508974739 0.58270574616363 63.546 48 Cu 0.26451508974739 0.26560278140557 0.33270574616363 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.595341230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.595341230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.225676610000001 Atomic positions (fractional): *1 O 0.76378095769827 0.02552544142258 0.41778532881169 15.999 > 1 2 O 0.23621904230173 0.97447455857742 0.91778532881169 15.999 > 2 3 O 0.02552544142258 0.76378095769827 0.58221467118831 15.999 > 3 4 O 0.52552544142258 0.73621904230173 0.16778532881169 15.999 > 4 5 O 0.47447455857742 0.26378095769827 0.66778532881169 15.999 > 5 6 O 0.73621904230173 0.52552544142258 0.83221467118831 15.999 > 6 7 O 0.26378095769827 0.47447455857742 0.33221467118831 15.999 > 7 8 O 0.97447455857742 0.23621904230173 0.08221467118831 15.999 > 8 *9 O 0.76795192031689 0.44262918983615 0.42207049881709 15.999 > 9 10 O 0.26795192031689 0.05737081016385 0.32792950118291 15.999 > 10 11 O 0.73204807968311 0.94262918983615 0.82792950118291 15.999 > 11 12 O 0.05737081016385 0.26795192031689 0.67207049881709 15.999 > 12 13 O 0.94262918983615 0.73204807968311 0.17207049881709 15.999 > 13 14 O 0.23204807968311 0.55737081016385 0.92207049881709 15.999 > 14 15 O 0.44262918983615 0.76795192031689 0.57792950118291 15.999 > 15 16 O 0.55737081016385 0.23204807968311 0.07792950118291 15.999 > 16 *17 K 0.06616617066896 0.46465295994840 0.49940991625765 39.098 > 17 *18 K 0.76600742147542 0.35094788324601 0.64284885275510 39.098 > 18 19 K 0.23399257852458 0.64905211675399 0.14284885275510 39.098 > 19 20 K 0.85094788324601 0.73399257852458 0.39284885275510 39.098 > 20 21 K 0.64905211675399 0.23399257852458 0.85715114724490 39.098 > 21 22 K 0.14905211675399 0.26600742147542 0.89284885275510 39.098 > 22 23 K 0.73399257852458 0.85094788324601 0.60715114724490 39.098 > 23 24 K 0.26600742147542 0.14905211675399 0.10715114724490 39.098 > 24 *25 K 0.94119618260986 0.94119618260986 0.00000000000000 39.098 > 25 26 K 0.55880381739014 0.44119618260986 0.25000000000000 39.098 > 26 27 K 0.44119618260986 0.55880381739014 0.75000000000000 39.098 > 27 28 K 0.05880381739014 0.05880381739014 0.50000000000000 39.098 > 28 *29 K 0.52607687537382 0.52607687537382 0.00000000000000 39.098 > 29 30 K 0.97392312462618 0.02607687537382 0.25000000000000 39.098 > 30 31 K 0.02607687537382 0.97392312462618 0.75000000000000 39.098 > 31 32 K 0.47392312462618 0.47392312462618 0.50000000000000 39.098 > 32 33 K 0.46465295994840 0.06616617066896 0.50059008374235 39.098 > 33 34 K 0.96465295994840 0.43383382933104 0.24940991625765 39.098 > 34 35 K 0.03534704005160 0.56616617066896 0.74940991625765 39.098 > 35 36 K 0.43383382933104 0.96465295994840 0.75059008374235 39.098 > 36 37 K 0.56616617066896 0.03534704005160 0.25059008374235 39.098 > 37 38 K 0.53534704005160 0.93383382933104 0.00059008374235 39.098 > 38 39 K 0.35094788324601 0.76600742147542 0.35715114724490 39.098 > 39 40 K 0.93383382933104 0.53534704005160 0.99940991625765 39.098 > 40 *41 Cu 0.73439721859443 0.73548491025261 0.16729425383637 63.546 > 41 42 Cu 0.26560278140557 0.26451508974739 0.66729425383637 63.546 > 42 43 Cu 0.73548491025261 0.73439721859443 0.83270574616363 63.546 > 43 44 Cu 0.23548491025261 0.76560278140557 0.91729425383637 63.546 > 44 45 Cu 0.76451508974739 0.23439721859443 0.41729425383637 63.546 > 45 46 Cu 0.76560278140557 0.23548491025261 0.08270574616363 63.546 > 46 47 Cu 0.23439721859443 0.76451508974739 0.58270574616363 63.546 > 47 48 Cu 0.26451508974739 0.26560278140557 0.33270574616363 63.546 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.595341230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.595341230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.225676610000001 Atomic positions (fractional): *1 O 0.76378095769827 0.02552544142258 0.41778532881169 15.999 > 1 2 O 0.23621904230173 0.97447455857742 0.91778532881169 15.999 > 2 3 O 0.02552544142258 0.76378095769827 0.58221467118831 15.999 > 3 4 O 0.52552544142258 0.73621904230173 0.16778532881169 15.999 > 4 5 O 0.47447455857742 0.26378095769827 0.66778532881169 15.999 > 5 6 O 0.73621904230173 0.52552544142258 0.83221467118831 15.999 > 6 7 O 0.26378095769827 0.47447455857742 0.33221467118831 15.999 > 7 8 O 0.97447455857742 0.23621904230173 0.08221467118831 15.999 > 8 *9 O 0.76795192031689 0.44262918983615 0.42207049881709 15.999 > 9 10 O 0.26795192031689 0.05737081016385 0.32792950118291 15.999 > 10 11 O 0.73204807968311 0.94262918983615 0.82792950118291 15.999 > 11 12 O 0.05737081016385 0.26795192031689 0.67207049881709 15.999 > 12 13 O 0.94262918983615 0.73204807968311 0.17207049881709 15.999 > 13 14 O 0.23204807968311 0.55737081016385 0.92207049881709 15.999 > 14 15 O 0.44262918983615 0.76795192031689 0.57792950118291 15.999 > 15 16 O 0.55737081016385 0.23204807968311 0.07792950118291 15.999 > 16 *17 K 0.06616617066896 0.46465295994840 0.49940991625765 39.098 > 17 *18 K 0.76600742147542 0.35094788324601 0.64284885275510 39.098 > 18 19 K 0.23399257852458 0.64905211675399 0.14284885275510 39.098 > 19 20 K 0.85094788324601 0.73399257852458 0.39284885275510 39.098 > 20 21 K 0.64905211675399 0.23399257852458 0.85715114724490 39.098 > 21 22 K 0.14905211675399 0.26600742147542 0.89284885275510 39.098 > 22 23 K 0.73399257852458 0.85094788324601 0.60715114724490 39.098 > 23 24 K 0.26600742147542 0.14905211675399 0.10715114724490 39.098 > 24 *25 K 0.94119618260986 0.94119618260986 0.00000000000000 39.098 > 25 26 K 0.55880381739014 0.44119618260986 0.25000000000000 39.098 > 26 27 K 0.44119618260986 0.55880381739014 0.75000000000000 39.098 > 27 28 K 0.05880381739014 0.05880381739014 0.50000000000000 39.098 > 28 *29 K 0.52607687537382 0.52607687537382 0.00000000000000 39.098 > 29 30 K 0.97392312462618 0.02607687537382 0.25000000000000 39.098 > 30 31 K 0.02607687537382 0.97392312462618 0.75000000000000 39.098 > 31 32 K 0.47392312462618 0.47392312462618 0.50000000000000 39.098 > 32 33 K 0.46465295994840 0.06616617066896 0.50059008374235 39.098 > 33 34 K 0.96465295994840 0.43383382933104 0.24940991625765 39.098 > 34 35 K 0.03534704005160 0.56616617066896 0.74940991625765 39.098 > 35 36 K 0.43383382933104 0.96465295994840 0.75059008374235 39.098 > 36 37 K 0.56616617066896 0.03534704005160 0.25059008374235 39.098 > 37 38 K 0.53534704005160 0.93383382933104 0.00059008374235 39.098 > 38 39 K 0.35094788324601 0.76600742147542 0.35715114724490 39.098 > 39 40 K 0.93383382933104 0.53534704005160 0.99940991625765 39.098 > 40 *41 Cu 0.73439721859443 0.73548491025261 0.16729425383637 63.546 > 41 42 Cu 0.26560278140557 0.26451508974739 0.66729425383637 63.546 > 42 43 Cu 0.73548491025261 0.73439721859443 0.83270574616363 63.546 > 43 44 Cu 0.23548491025261 0.76560278140557 0.91729425383637 63.546 > 44 45 Cu 0.76451508974739 0.23439721859443 0.41729425383637 63.546 > 45 46 Cu 0.76560278140557 0.23548491025261 0.08270574616363 63.546 > 46 47 Cu 0.23439721859443 0.76451508974739 0.58270574616363 63.546 > 47 48 Cu 0.26451508974739 0.26560278140557 0.33270574616363 63.546 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4198188 0.0000000 0.0000000 0.0000000 3.4198188 0.0000000 0.0000000 0.0000000 3.2770413 -------------------------- Born effective charges -------------------------- 1 O -1.3172772 0.0365395 -0.0019102 0.1009860 -2.5075014 0.0336661 0.0081928 0.0454795 -1.2654122 2 O -1.3172772 0.0365395 0.0019102 0.1009860 -2.5075014 -0.0336661 -0.0081928 -0.0454795 -1.2654122 3 O -2.5075014 0.1009860 -0.0336661 0.0365395 -1.3172772 0.0019102 -0.0454795 -0.0081928 -1.2654122 4 O -2.5075014 -0.1009860 0.0336661 -0.0365395 -1.3172772 0.0019102 0.0454795 -0.0081928 -1.2654122 5 O -2.5075014 -0.1009860 -0.0336661 -0.0365395 -1.3172772 -0.0019102 -0.0454795 0.0081928 -1.2654122 6 O -1.3172772 -0.0365395 -0.0019102 -0.1009860 -2.5075014 -0.0336661 0.0081928 -0.0454795 -1.2654122 7 O -1.3172772 -0.0365395 0.0019102 -0.1009860 -2.5075014 0.0336661 -0.0081928 0.0454795 -1.2654122 8 O -2.5075014 0.1009860 0.0336661 0.0365395 -1.3172772 -0.0019102 0.0454795 0.0081928 -1.2654122 9 O -1.3316342 -0.0696148 -0.0008202 -0.1172858 -2.4395140 0.0303606 0.0075566 -0.0189254 -1.2351463 10 O -1.3316342 0.0696148 0.0008202 0.1172858 -2.4395140 0.0303606 -0.0075566 -0.0189254 -1.2351463 11 O -1.3316342 0.0696148 -0.0008202 0.1172858 -2.4395140 -0.0303606 0.0075566 0.0189254 -1.2351463 12 O -2.4395140 0.1172858 -0.0303606 0.0696148 -1.3316342 -0.0008202 0.0189254 0.0075566 -1.2351463 13 O -2.4395140 0.1172858 0.0303606 0.0696148 -1.3316342 0.0008202 -0.0189254 -0.0075566 -1.2351463 14 O -1.3316342 -0.0696148 0.0008202 -0.1172858 -2.4395140 -0.0303606 -0.0075566 0.0189254 -1.2351463 15 O -2.4395140 -0.1172858 -0.0303606 -0.0696148 -1.3316342 0.0008202 0.0189254 -0.0075566 -1.2351463 16 O -2.4395140 -0.1172858 0.0303606 -0.0696148 -1.3316342 -0.0008202 -0.0189254 0.0075566 -1.2351463 17 K 1.0692580 0.0678102 0.1144194 0.0361692 1.0694922 0.1128526 0.0678978 0.0787373 1.0722054 18 K 1.5287721 0.0190862 0.0011811 0.0111374 0.9687685 0.1659168 -0.0407666 0.1064046 1.1971223 19 K 1.5287721 0.0190862 -0.0011811 0.0111374 0.9687685 -0.1659168 0.0407666 -0.1064046 1.1971223 20 K 0.9687685 -0.0111374 0.1659168 -0.0190862 1.5287721 -0.0011811 0.1064046 0.0407666 1.1971223 21 K 0.9687685 0.0111374 0.1659168 0.0190862 1.5287721 0.0011811 0.1064046 -0.0407666 1.1971223 22 K 0.9687685 -0.0111374 -0.1659168 -0.0190862 1.5287721 0.0011811 -0.1064046 -0.0407666 1.1971223 23 K 1.5287721 -0.0190862 0.0011811 -0.0111374 0.9687685 -0.1659168 -0.0407666 -0.1064046 1.1971223 24 K 1.5287721 -0.0190862 -0.0011811 -0.0111374 0.9687685 0.1659168 0.0407666 0.1064046 1.1971223 25 K 1.0889303 -0.0366343 -0.1469533 -0.0366343 1.0889303 0.1469533 -0.0902065 0.0902065 1.0291463 26 K 1.0889303 0.0366343 -0.1469533 0.0366343 1.0889303 -0.1469533 -0.0902065 -0.0902065 1.0291463 27 K 1.0889303 0.0366343 0.1469533 0.0366343 1.0889303 0.1469533 0.0902065 0.0902065 1.0291463 28 K 1.0889303 -0.0366343 0.1469533 -0.0366343 1.0889303 -0.1469533 0.0902065 -0.0902065 1.0291463 29 K 1.0942775 -0.0862988 0.0974265 -0.0862988 1.0942775 -0.0974265 0.0807979 -0.0807979 1.0864408 30 K 1.0942775 0.0862988 0.0974265 0.0862988 1.0942775 0.0974265 0.0807979 0.0807979 1.0864408 31 K 1.0942775 0.0862988 -0.0974265 0.0862988 1.0942775 -0.0974265 -0.0807979 -0.0807979 1.0864408 32 K 1.0942775 -0.0862988 -0.0974265 -0.0862988 1.0942775 0.0974265 -0.0807979 0.0807979 1.0864408 33 K 1.0694922 0.0361692 -0.1128526 0.0678102 1.0692580 -0.1144194 -0.0787373 -0.0678978 1.0722054 34 K 1.0694922 -0.0361692 0.1128526 -0.0678102 1.0692580 -0.1144194 0.0787373 -0.0678978 1.0722054 35 K 1.0694922 -0.0361692 -0.1128526 -0.0678102 1.0692580 0.1144194 -0.0787373 0.0678978 1.0722054 36 K 1.0692580 -0.0678102 0.1144194 -0.0361692 1.0694922 -0.1128526 0.0678978 -0.0787373 1.0722054 37 K 1.0692580 -0.0678102 -0.1144194 -0.0361692 1.0694922 0.1128526 -0.0678978 0.0787373 1.0722054 38 K 1.0694922 0.0361692 0.1128526 0.0678102 1.0692580 0.1144194 0.0787373 0.0678978 1.0722054 39 K 0.9687685 0.0111374 -0.1659168 0.0190862 1.5287721 -0.0011811 -0.1064046 0.0407666 1.1971223 40 K 1.0692580 0.0678102 -0.1144194 0.0361692 1.0694922 -0.1128526 -0.0678978 -0.0787373 1.0722054 41 Cu 1.6124307 -0.0223027 0.0010436 -0.0338555 -0.8360027 0.0127935 0.0410966 0.0053693 -0.8265627 42 Cu 1.6124307 -0.0223027 -0.0010436 -0.0338555 -0.8360027 -0.0127935 -0.0410966 -0.0053693 -0.8265627 43 Cu -0.8360027 -0.0338555 -0.0127935 -0.0223027 1.6124307 -0.0010436 -0.0053693 -0.0410966 -0.8265627 44 Cu -0.8360027 0.0338555 0.0127935 0.0223027 1.6124307 -0.0010436 0.0053693 -0.0410966 -0.8265627 45 Cu -0.8360027 0.0338555 -0.0127935 0.0223027 1.6124307 0.0010436 -0.0053693 0.0410966 -0.8265627 46 Cu 1.6124307 0.0223027 0.0010436 0.0338555 -0.8360027 -0.0127935 0.0410966 -0.0053693 -0.8265627 47 Cu 1.6124307 0.0223027 -0.0010436 0.0338555 -0.8360027 0.0127935 -0.0410966 0.0053693 -0.8265627 48 Cu -0.8360027 -0.0338555 0.0127935 -0.0223027 1.6124307 0.0010436 0.0053693 0.0410966 -0.8265627 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 10296/10296 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1352 Number of blocks in projector: 1352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 226 eigenvectors found. (2) Block: 500 / 576 (2) 226 eigenvectors found. (2) Block: 576 / 576 (2) 60 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 40 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 164 Use standard eigh solver. Tree of FC basis block matrices: - (1352, 1297), data: False |-- (164, 157), data: True |-- (300, 288), data: True |-- (312, 300), data: True |-- (576, 552), data: False |-- (576, 552), data: False |-- (576, 40), data: (576, 64) @ (64, 40) |-- (76, 60), data: True |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 720 - Time: 0.861 Solver_block: 200 / 720 - Time: 0.841 Solver_block: 300 / 720 - Time: 0.806 Solver_block: 400 / 720 - Time: 0.868 Solver_block: 500 / 720 - Time: 0.789 Solver_block: 600 / 720 - Time: 0.925 Solver_block: 700 / 720 - Time: 0.825 Solver_block: 720 / 720 - Time: 0.198 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.213 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 144/144 Permutation basis: 10296/10296 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1352 Number of blocks in projector: 1352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 226 eigenvectors found. (2) Block: 500 / 576 (2) 226 eigenvectors found. (2) Block: 576 / 576 (2) 60 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 40 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 164 Use standard eigh solver. Tree of FC basis block matrices: - (1352, 1297), data: False |-- (164, 157), data: True |-- (300, 288), data: True |-- (312, 300), data: True |-- (576, 552), data: False |-- (576, 552), data: False |-- (576, 40), data: (576, 64) @ (64, 40) |-- (76, 60), data: True |-- (250, 226), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:56:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:56:48]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.595341230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.595341230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.225676610000001 Atomic positions (fractional): 1 O 0.76378095769827 0.02552544142258 0.41778532881169 15.999 2 O 0.23621904230173 0.97447455857742 0.91778532881169 15.999 3 O 0.02552544142258 0.76378095769827 0.58221467118831 15.999 4 O 0.52552544142258 0.73621904230173 0.16778532881169 15.999 5 O 0.47447455857742 0.26378095769827 0.66778532881169 15.999 6 O 0.73621904230173 0.52552544142258 0.83221467118831 15.999 7 O 0.26378095769827 0.47447455857742 0.33221467118831 15.999 8 O 0.97447455857742 0.23621904230173 0.08221467118831 15.999 9 O 0.76795192031689 0.44262918983615 0.42207049881709 15.999 10 O 0.26795192031689 0.05737081016385 0.32792950118291 15.999 11 O 0.73204807968311 0.94262918983615 0.82792950118291 15.999 12 O 0.05737081016385 0.26795192031689 0.67207049881709 15.999 13 O 0.94262918983615 0.73204807968311 0.17207049881709 15.999 14 O 0.23204807968311 0.55737081016385 0.92207049881709 15.999 15 O 0.44262918983615 0.76795192031689 0.57792950118291 15.999 16 O 0.55737081016385 0.23204807968311 0.07792950118291 15.999 17 K 0.06616617066896 0.46465295994840 0.49940991625765 39.098 18 K 0.76600742147542 0.35094788324601 0.64284885275510 39.098 19 K 0.23399257852458 0.64905211675399 0.14284885275510 39.098 20 K 0.85094788324601 0.73399257852458 0.39284885275510 39.098 21 K 0.64905211675399 0.23399257852458 0.85715114724490 39.098 22 K 0.14905211675399 0.26600742147542 0.89284885275510 39.098 23 K 0.73399257852458 0.85094788324601 0.60715114724490 39.098 24 K 0.26600742147542 0.14905211675399 0.10715114724490 39.098 25 K 0.94119618260986 0.94119618260986 0.00000000000000 39.098 26 K 0.55880381739014 0.44119618260986 0.25000000000000 39.098 27 K 0.44119618260986 0.55880381739014 0.75000000000000 39.098 28 K 0.05880381739014 0.05880381739014 0.50000000000000 39.098 29 K 0.52607687537382 0.52607687537382 0.00000000000000 39.098 30 K 0.97392312462618 0.02607687537382 0.25000000000000 39.098 31 K 0.02607687537382 0.97392312462618 0.75000000000000 39.098 32 K 0.47392312462618 0.47392312462618 0.50000000000000 39.098 33 K 0.46465295994840 0.06616617066896 0.50059008374235 39.098 34 K 0.96465295994840 0.43383382933104 0.24940991625765 39.098 35 K 0.03534704005160 0.56616617066896 0.74940991625765 39.098 36 K 0.43383382933104 0.96465295994840 0.75059008374235 39.098 37 K 0.56616617066896 0.03534704005160 0.25059008374235 39.098 38 K 0.53534704005160 0.93383382933104 0.00059008374235 39.098 39 K 0.35094788324601 0.76600742147542 0.35715114724490 39.098 40 K 0.93383382933104 0.53534704005160 0.99940991625765 39.098 41 Cu 0.73439721859443 0.73548491025261 0.16729425383637 63.546 42 Cu 0.26560278140557 0.26451508974739 0.66729425383637 63.546 43 Cu 0.73548491025261 0.73439721859443 0.83270574616363 63.546 44 Cu 0.23548491025261 0.76560278140557 0.91729425383637 63.546 45 Cu 0.76451508974739 0.23439721859443 0.41729425383637 63.546 46 Cu 0.76560278140557 0.23548491025261 0.08270574616363 63.546 47 Cu 0.23439721859443 0.76451508974739 0.58270574616363 63.546 48 Cu 0.26451508974739 0.26560278140557 0.33270574616363 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.595341230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.595341230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.225676610000001 Atomic positions (fractional): 1 O 0.76378095769827 0.02552544142258 0.41778532881169 15.999 > 1 2 O 0.23621904230173 0.97447455857742 0.91778532881169 15.999 > 2 3 O 0.02552544142258 0.76378095769827 0.58221467118831 15.999 > 3 4 O 0.52552544142258 0.73621904230173 0.16778532881169 15.999 > 4 5 O 0.47447455857742 0.26378095769827 0.66778532881169 15.999 > 5 6 O 0.73621904230173 0.52552544142258 0.83221467118831 15.999 > 6 7 O 0.26378095769827 0.47447455857742 0.33221467118831 15.999 > 7 8 O 0.97447455857742 0.23621904230173 0.08221467118831 15.999 > 8 9 O 0.76795192031689 0.44262918983615 0.42207049881709 15.999 > 9 10 O 0.26795192031689 0.05737081016385 0.32792950118291 15.999 > 10 11 O 0.73204807968311 0.94262918983615 0.82792950118291 15.999 > 11 12 O 0.05737081016385 0.26795192031689 0.67207049881709 15.999 > 12 13 O 0.94262918983615 0.73204807968311 0.17207049881709 15.999 > 13 14 O 0.23204807968311 0.55737081016385 0.92207049881709 15.999 > 14 15 O 0.44262918983615 0.76795192031689 0.57792950118291 15.999 > 15 16 O 0.55737081016385 0.23204807968311 0.07792950118291 15.999 > 16 17 K 0.06616617066896 0.46465295994840 0.49940991625765 39.098 > 17 18 K 0.76600742147542 0.35094788324601 0.64284885275510 39.098 > 18 19 K 0.23399257852458 0.64905211675399 0.14284885275510 39.098 > 19 20 K 0.85094788324601 0.73399257852458 0.39284885275510 39.098 > 20 21 K 0.64905211675399 0.23399257852458 0.85715114724490 39.098 > 21 22 K 0.14905211675399 0.26600742147542 0.89284885275510 39.098 > 22 23 K 0.73399257852458 0.85094788324601 0.60715114724490 39.098 > 23 24 K 0.26600742147542 0.14905211675399 0.10715114724490 39.098 > 24 25 K 0.94119618260986 0.94119618260986 0.00000000000000 39.098 > 25 26 K 0.55880381739014 0.44119618260986 0.25000000000000 39.098 > 26 27 K 0.44119618260986 0.55880381739014 0.75000000000000 39.098 > 27 28 K 0.05880381739014 0.05880381739014 0.50000000000000 39.098 > 28 29 K 0.52607687537382 0.52607687537382 0.00000000000000 39.098 > 29 30 K 0.97392312462618 0.02607687537382 0.25000000000000 39.098 > 30 31 K 0.02607687537382 0.97392312462618 0.75000000000000 39.098 > 31 32 K 0.47392312462618 0.47392312462618 0.50000000000000 39.098 > 32 33 K 0.46465295994840 0.06616617066896 0.50059008374235 39.098 > 33 34 K 0.96465295994840 0.43383382933104 0.24940991625765 39.098 > 34 35 K 0.03534704005160 0.56616617066896 0.74940991625765 39.098 > 35 36 K 0.43383382933104 0.96465295994840 0.75059008374235 39.098 > 36 37 K 0.56616617066896 0.03534704005160 0.25059008374235 39.098 > 37 38 K 0.53534704005160 0.93383382933104 0.00059008374235 39.098 > 38 39 K 0.35094788324601 0.76600742147542 0.35715114724490 39.098 > 39 40 K 0.93383382933104 0.53534704005160 0.99940991625765 39.098 > 40 41 Cu 0.73439721859443 0.73548491025261 0.16729425383637 63.546 > 41 42 Cu 0.26560278140557 0.26451508974739 0.66729425383637 63.546 > 42 43 Cu 0.73548491025261 0.73439721859443 0.83270574616363 63.546 > 43 44 Cu 0.23548491025261 0.76560278140557 0.91729425383637 63.546 > 44 45 Cu 0.76451508974739 0.23439721859443 0.41729425383637 63.546 > 45 46 Cu 0.76560278140557 0.23548491025261 0.08270574616363 63.546 > 46 47 Cu 0.23439721859443 0.76451508974739 0.58270574616363 63.546 > 47 48 Cu 0.26451508974739 0.26560278140557 0.33270574616363 63.546 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4198188 0.0000000 0.0000000 0.0000000 3.4198188 0.0000000 0.0000000 0.0000000 3.2770413 -------------------------- Born effective charges -------------------------- 1 O -1.3172772 0.0365395 -0.0019102 0.1009860 -2.5075014 0.0336661 0.0081928 0.0454795 -1.2654122 2 O -1.3172772 0.0365395 0.0019102 0.1009860 -2.5075014 -0.0336661 -0.0081928 -0.0454795 -1.2654122 3 O -2.5075014 0.1009860 -0.0336661 0.0365395 -1.3172772 0.0019102 -0.0454795 -0.0081928 -1.2654122 4 O -2.5075014 -0.1009860 0.0336661 -0.0365395 -1.3172772 0.0019102 0.0454795 -0.0081928 -1.2654122 5 O -2.5075014 -0.1009860 -0.0336661 -0.0365395 -1.3172772 -0.0019102 -0.0454795 0.0081928 -1.2654122 6 O -1.3172772 -0.0365395 -0.0019102 -0.1009860 -2.5075014 -0.0336661 0.0081928 -0.0454795 -1.2654122 7 O -1.3172772 -0.0365395 0.0019102 -0.1009860 -2.5075014 0.0336661 -0.0081928 0.0454795 -1.2654122 8 O -2.5075014 0.1009860 0.0336661 0.0365395 -1.3172772 -0.0019102 0.0454795 0.0081928 -1.2654122 9 O -1.3316342 -0.0696148 -0.0008202 -0.1172858 -2.4395140 0.0303606 0.0075566 -0.0189254 -1.2351463 10 O -1.3316342 0.0696148 0.0008202 0.1172858 -2.4395140 0.0303606 -0.0075566 -0.0189254 -1.2351463 11 O -1.3316342 0.0696148 -0.0008202 0.1172858 -2.4395140 -0.0303606 0.0075566 0.0189254 -1.2351463 12 O -2.4395140 0.1172858 -0.0303606 0.0696148 -1.3316342 -0.0008202 0.0189254 0.0075566 -1.2351463 13 O -2.4395140 0.1172858 0.0303606 0.0696148 -1.3316342 0.0008202 -0.0189254 -0.0075566 -1.2351463 14 O -1.3316342 -0.0696148 0.0008202 -0.1172858 -2.4395140 -0.0303606 -0.0075566 0.0189254 -1.2351463 15 O -2.4395140 -0.1172858 -0.0303606 -0.0696148 -1.3316342 0.0008202 0.0189254 -0.0075566 -1.2351463 16 O -2.4395140 -0.1172858 0.0303606 -0.0696148 -1.3316342 -0.0008202 -0.0189254 0.0075566 -1.2351463 17 K 1.0692580 0.0678102 0.1144194 0.0361692 1.0694922 0.1128526 0.0678978 0.0787373 1.0722054 18 K 1.5287721 0.0190862 0.0011811 0.0111374 0.9687685 0.1659168 -0.0407666 0.1064046 1.1971223 19 K 1.5287721 0.0190862 -0.0011811 0.0111374 0.9687685 -0.1659168 0.0407666 -0.1064046 1.1971223 20 K 0.9687685 -0.0111374 0.1659168 -0.0190862 1.5287721 -0.0011811 0.1064046 0.0407666 1.1971223 21 K 0.9687685 0.0111374 0.1659168 0.0190862 1.5287721 0.0011811 0.1064046 -0.0407666 1.1971223 22 K 0.9687685 -0.0111374 -0.1659168 -0.0190862 1.5287721 0.0011811 -0.1064046 -0.0407666 1.1971223 23 K 1.5287721 -0.0190862 0.0011811 -0.0111374 0.9687685 -0.1659168 -0.0407666 -0.1064046 1.1971223 24 K 1.5287721 -0.0190862 -0.0011811 -0.0111374 0.9687685 0.1659168 0.0407666 0.1064046 1.1971223 25 K 1.0889303 -0.0366343 -0.1469533 -0.0366343 1.0889303 0.1469533 -0.0902065 0.0902065 1.0291463 26 K 1.0889303 0.0366343 -0.1469533 0.0366343 1.0889303 -0.1469533 -0.0902065 -0.0902065 1.0291463 27 K 1.0889303 0.0366343 0.1469533 0.0366343 1.0889303 0.1469533 0.0902065 0.0902065 1.0291463 28 K 1.0889303 -0.0366343 0.1469533 -0.0366343 1.0889303 -0.1469533 0.0902065 -0.0902065 1.0291463 29 K 1.0942775 -0.0862988 0.0974265 -0.0862988 1.0942775 -0.0974265 0.0807979 -0.0807979 1.0864408 30 K 1.0942775 0.0862988 0.0974265 0.0862988 1.0942775 0.0974265 0.0807979 0.0807979 1.0864408 31 K 1.0942775 0.0862988 -0.0974265 0.0862988 1.0942775 -0.0974265 -0.0807979 -0.0807979 1.0864408 32 K 1.0942775 -0.0862988 -0.0974265 -0.0862988 1.0942775 0.0974265 -0.0807979 0.0807979 1.0864408 33 K 1.0694922 0.0361692 -0.1128526 0.0678102 1.0692580 -0.1144194 -0.0787373 -0.0678978 1.0722054 34 K 1.0694922 -0.0361692 0.1128526 -0.0678102 1.0692580 -0.1144194 0.0787373 -0.0678978 1.0722054 35 K 1.0694922 -0.0361692 -0.1128526 -0.0678102 1.0692580 0.1144194 -0.0787373 0.0678978 1.0722054 36 K 1.0692580 -0.0678102 0.1144194 -0.0361692 1.0694922 -0.1128526 0.0678978 -0.0787373 1.0722054 37 K 1.0692580 -0.0678102 -0.1144194 -0.0361692 1.0694922 0.1128526 -0.0678978 0.0787373 1.0722054 38 K 1.0694922 0.0361692 0.1128526 0.0678102 1.0692580 0.1144194 0.0787373 0.0678978 1.0722054 39 K 0.9687685 0.0111374 -0.1659168 0.0190862 1.5287721 -0.0011811 -0.1064046 0.0407666 1.1971223 40 K 1.0692580 0.0678102 -0.1144194 0.0361692 1.0694922 -0.1128526 -0.0678978 -0.0787373 1.0722054 41 Cu 1.6124307 -0.0223027 0.0010436 -0.0338555 -0.8360027 0.0127935 0.0410966 0.0053693 -0.8265627 42 Cu 1.6124307 -0.0223027 -0.0010436 -0.0338555 -0.8360027 -0.0127935 -0.0410966 -0.0053693 -0.8265627 43 Cu -0.8360027 -0.0338555 -0.0127935 -0.0223027 1.6124307 -0.0010436 -0.0053693 -0.0410966 -0.8265627 44 Cu -0.8360027 0.0338555 0.0127935 0.0223027 1.6124307 -0.0010436 0.0053693 -0.0410966 -0.8265627 45 Cu -0.8360027 0.0338555 -0.0127935 0.0223027 1.6124307 0.0010436 -0.0053693 0.0410966 -0.8265627 46 Cu 1.6124307 0.0223027 0.0010436 0.0338555 -0.8360027 -0.0127935 0.0410966 -0.0053693 -0.8265627 47 Cu 1.6124307 0.0223027 -0.0010436 0.0338555 -0.8360027 0.0127935 -0.0410966 0.0053693 -0.8265627 48 Cu -0.8360027 -0.0338555 0.0127935 -0.0223027 1.6124307 0.0010436 0.0053693 0.0410966 -0.8265627 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 18, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 06:56:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:57:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.595341230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.595341230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.225676610000001 Atomic positions (fractional): 1 O 0.76378095769827 0.02552544142258 0.41778532881169 15.999 2 O 0.23621904230173 0.97447455857742 0.91778532881169 15.999 3 O 0.02552544142258 0.76378095769827 0.58221467118831 15.999 4 O 0.52552544142258 0.73621904230173 0.16778532881169 15.999 5 O 0.47447455857742 0.26378095769827 0.66778532881169 15.999 6 O 0.73621904230173 0.52552544142258 0.83221467118831 15.999 7 O 0.26378095769827 0.47447455857742 0.33221467118831 15.999 8 O 0.97447455857742 0.23621904230173 0.08221467118831 15.999 9 O 0.76795192031689 0.44262918983615 0.42207049881709 15.999 10 O 0.26795192031689 0.05737081016385 0.32792950118291 15.999 11 O 0.73204807968311 0.94262918983615 0.82792950118291 15.999 12 O 0.05737081016385 0.26795192031689 0.67207049881709 15.999 13 O 0.94262918983615 0.73204807968311 0.17207049881709 15.999 14 O 0.23204807968311 0.55737081016385 0.92207049881709 15.999 15 O 0.44262918983615 0.76795192031689 0.57792950118291 15.999 16 O 0.55737081016385 0.23204807968311 0.07792950118291 15.999 17 K 0.06616617066896 0.46465295994840 0.49940991625765 39.098 18 K 0.76600742147542 0.35094788324601 0.64284885275510 39.098 19 K 0.23399257852458 0.64905211675399 0.14284885275510 39.098 20 K 0.85094788324601 0.73399257852458 0.39284885275510 39.098 21 K 0.64905211675399 0.23399257852458 0.85715114724490 39.098 22 K 0.14905211675399 0.26600742147542 0.89284885275510 39.098 23 K 0.73399257852458 0.85094788324601 0.60715114724490 39.098 24 K 0.26600742147542 0.14905211675399 0.10715114724490 39.098 25 K 0.94119618260986 0.94119618260986 0.00000000000000 39.098 26 K 0.55880381739014 0.44119618260986 0.25000000000000 39.098 27 K 0.44119618260986 0.55880381739014 0.75000000000000 39.098 28 K 0.05880381739014 0.05880381739014 0.50000000000000 39.098 29 K 0.52607687537382 0.52607687537382 0.00000000000000 39.098 30 K 0.97392312462618 0.02607687537382 0.25000000000000 39.098 31 K 0.02607687537382 0.97392312462618 0.75000000000000 39.098 32 K 0.47392312462618 0.47392312462618 0.50000000000000 39.098 33 K 0.46465295994840 0.06616617066896 0.50059008374235 39.098 34 K 0.96465295994840 0.43383382933104 0.24940991625765 39.098 35 K 0.03534704005160 0.56616617066896 0.74940991625765 39.098 36 K 0.43383382933104 0.96465295994840 0.75059008374235 39.098 37 K 0.56616617066896 0.03534704005160 0.25059008374235 39.098 38 K 0.53534704005160 0.93383382933104 0.00059008374235 39.098 39 K 0.35094788324601 0.76600742147542 0.35715114724490 39.098 40 K 0.93383382933104 0.53534704005160 0.99940991625765 39.098 41 Cu 0.73439721859443 0.73548491025261 0.16729425383637 63.546 42 Cu 0.26560278140557 0.26451508974739 0.66729425383637 63.546 43 Cu 0.73548491025261 0.73439721859443 0.83270574616363 63.546 44 Cu 0.23548491025261 0.76560278140557 0.91729425383637 63.546 45 Cu 0.76451508974739 0.23439721859443 0.41729425383637 63.546 46 Cu 0.76560278140557 0.23548491025261 0.08270574616363 63.546 47 Cu 0.23439721859443 0.76451508974739 0.58270574616363 63.546 48 Cu 0.26451508974739 0.26560278140557 0.33270574616363 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.595341230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.595341230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.225676610000001 Atomic positions (fractional): 1 O 0.76378095769827 0.02552544142258 0.41778532881169 15.999 > 1 2 O 0.23621904230173 0.97447455857742 0.91778532881169 15.999 > 2 3 O 0.02552544142258 0.76378095769827 0.58221467118831 15.999 > 3 4 O 0.52552544142258 0.73621904230173 0.16778532881169 15.999 > 4 5 O 0.47447455857742 0.26378095769827 0.66778532881169 15.999 > 5 6 O 0.73621904230173 0.52552544142258 0.83221467118831 15.999 > 6 7 O 0.26378095769827 0.47447455857742 0.33221467118831 15.999 > 7 8 O 0.97447455857742 0.23621904230173 0.08221467118831 15.999 > 8 9 O 0.76795192031689 0.44262918983615 0.42207049881709 15.999 > 9 10 O 0.26795192031689 0.05737081016385 0.32792950118291 15.999 > 10 11 O 0.73204807968311 0.94262918983615 0.82792950118291 15.999 > 11 12 O 0.05737081016385 0.26795192031689 0.67207049881709 15.999 > 12 13 O 0.94262918983615 0.73204807968311 0.17207049881709 15.999 > 13 14 O 0.23204807968311 0.55737081016385 0.92207049881709 15.999 > 14 15 O 0.44262918983615 0.76795192031689 0.57792950118291 15.999 > 15 16 O 0.55737081016385 0.23204807968311 0.07792950118291 15.999 > 16 17 K 0.06616617066896 0.46465295994840 0.49940991625765 39.098 > 17 18 K 0.76600742147542 0.35094788324601 0.64284885275510 39.098 > 18 19 K 0.23399257852458 0.64905211675399 0.14284885275510 39.098 > 19 20 K 0.85094788324601 0.73399257852458 0.39284885275510 39.098 > 20 21 K 0.64905211675399 0.23399257852458 0.85715114724490 39.098 > 21 22 K 0.14905211675399 0.26600742147542 0.89284885275510 39.098 > 22 23 K 0.73399257852458 0.85094788324601 0.60715114724490 39.098 > 23 24 K 0.26600742147542 0.14905211675399 0.10715114724490 39.098 > 24 25 K 0.94119618260986 0.94119618260986 0.00000000000000 39.098 > 25 26 K 0.55880381739014 0.44119618260986 0.25000000000000 39.098 > 26 27 K 0.44119618260986 0.55880381739014 0.75000000000000 39.098 > 27 28 K 0.05880381739014 0.05880381739014 0.50000000000000 39.098 > 28 29 K 0.52607687537382 0.52607687537382 0.00000000000000 39.098 > 29 30 K 0.97392312462618 0.02607687537382 0.25000000000000 39.098 > 30 31 K 0.02607687537382 0.97392312462618 0.75000000000000 39.098 > 31 32 K 0.47392312462618 0.47392312462618 0.50000000000000 39.098 > 32 33 K 0.46465295994840 0.06616617066896 0.50059008374235 39.098 > 33 34 K 0.96465295994840 0.43383382933104 0.24940991625765 39.098 > 34 35 K 0.03534704005160 0.56616617066896 0.74940991625765 39.098 > 35 36 K 0.43383382933104 0.96465295994840 0.75059008374235 39.098 > 36 37 K 0.56616617066896 0.03534704005160 0.25059008374235 39.098 > 37 38 K 0.53534704005160 0.93383382933104 0.00059008374235 39.098 > 38 39 K 0.35094788324601 0.76600742147542 0.35715114724490 39.098 > 39 40 K 0.93383382933104 0.53534704005160 0.99940991625765 39.098 > 40 41 Cu 0.73439721859443 0.73548491025261 0.16729425383637 63.546 > 41 42 Cu 0.26560278140557 0.26451508974739 0.66729425383637 63.546 > 42 43 Cu 0.73548491025261 0.73439721859443 0.83270574616363 63.546 > 43 44 Cu 0.23548491025261 0.76560278140557 0.91729425383637 63.546 > 44 45 Cu 0.76451508974739 0.23439721859443 0.41729425383637 63.546 > 45 46 Cu 0.76560278140557 0.23548491025261 0.08270574616363 63.546 > 46 47 Cu 0.23439721859443 0.76451508974739 0.58270574616363 63.546 > 47 48 Cu 0.26451508974739 0.26560278140557 0.33270574616363 63.546 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4198188 0.0000000 0.0000000 0.0000000 3.4198188 0.0000000 0.0000000 0.0000000 3.2770413 -------------------------- Born effective charges -------------------------- 1 O -1.3172772 0.0365395 -0.0019102 0.1009860 -2.5075014 0.0336661 0.0081928 0.0454795 -1.2654122 2 O -1.3172772 0.0365395 0.0019102 0.1009860 -2.5075014 -0.0336661 -0.0081928 -0.0454795 -1.2654122 3 O -2.5075014 0.1009860 -0.0336661 0.0365395 -1.3172772 0.0019102 -0.0454795 -0.0081928 -1.2654122 4 O -2.5075014 -0.1009860 0.0336661 -0.0365395 -1.3172772 0.0019102 0.0454795 -0.0081928 -1.2654122 5 O -2.5075014 -0.1009860 -0.0336661 -0.0365395 -1.3172772 -0.0019102 -0.0454795 0.0081928 -1.2654122 6 O -1.3172772 -0.0365395 -0.0019102 -0.1009860 -2.5075014 -0.0336661 0.0081928 -0.0454795 -1.2654122 7 O -1.3172772 -0.0365395 0.0019102 -0.1009860 -2.5075014 0.0336661 -0.0081928 0.0454795 -1.2654122 8 O -2.5075014 0.1009860 0.0336661 0.0365395 -1.3172772 -0.0019102 0.0454795 0.0081928 -1.2654122 9 O -1.3316342 -0.0696148 -0.0008202 -0.1172858 -2.4395140 0.0303606 0.0075566 -0.0189254 -1.2351463 10 O -1.3316342 0.0696148 0.0008202 0.1172858 -2.4395140 0.0303606 -0.0075566 -0.0189254 -1.2351463 11 O -1.3316342 0.0696148 -0.0008202 0.1172858 -2.4395140 -0.0303606 0.0075566 0.0189254 -1.2351463 12 O -2.4395140 0.1172858 -0.0303606 0.0696148 -1.3316342 -0.0008202 0.0189254 0.0075566 -1.2351463 13 O -2.4395140 0.1172858 0.0303606 0.0696148 -1.3316342 0.0008202 -0.0189254 -0.0075566 -1.2351463 14 O -1.3316342 -0.0696148 0.0008202 -0.1172858 -2.4395140 -0.0303606 -0.0075566 0.0189254 -1.2351463 15 O -2.4395140 -0.1172858 -0.0303606 -0.0696148 -1.3316342 0.0008202 0.0189254 -0.0075566 -1.2351463 16 O -2.4395140 -0.1172858 0.0303606 -0.0696148 -1.3316342 -0.0008202 -0.0189254 0.0075566 -1.2351463 17 K 1.0692580 0.0678102 0.1144194 0.0361692 1.0694922 0.1128526 0.0678978 0.0787373 1.0722054 18 K 1.5287721 0.0190862 0.0011811 0.0111374 0.9687685 0.1659168 -0.0407666 0.1064046 1.1971223 19 K 1.5287721 0.0190862 -0.0011811 0.0111374 0.9687685 -0.1659168 0.0407666 -0.1064046 1.1971223 20 K 0.9687685 -0.0111374 0.1659168 -0.0190862 1.5287721 -0.0011811 0.1064046 0.0407666 1.1971223 21 K 0.9687685 0.0111374 0.1659168 0.0190862 1.5287721 0.0011811 0.1064046 -0.0407666 1.1971223 22 K 0.9687685 -0.0111374 -0.1659168 -0.0190862 1.5287721 0.0011811 -0.1064046 -0.0407666 1.1971223 23 K 1.5287721 -0.0190862 0.0011811 -0.0111374 0.9687685 -0.1659168 -0.0407666 -0.1064046 1.1971223 24 K 1.5287721 -0.0190862 -0.0011811 -0.0111374 0.9687685 0.1659168 0.0407666 0.1064046 1.1971223 25 K 1.0889303 -0.0366343 -0.1469533 -0.0366343 1.0889303 0.1469533 -0.0902065 0.0902065 1.0291463 26 K 1.0889303 0.0366343 -0.1469533 0.0366343 1.0889303 -0.1469533 -0.0902065 -0.0902065 1.0291463 27 K 1.0889303 0.0366343 0.1469533 0.0366343 1.0889303 0.1469533 0.0902065 0.0902065 1.0291463 28 K 1.0889303 -0.0366343 0.1469533 -0.0366343 1.0889303 -0.1469533 0.0902065 -0.0902065 1.0291463 29 K 1.0942775 -0.0862988 0.0974265 -0.0862988 1.0942775 -0.0974265 0.0807979 -0.0807979 1.0864408 30 K 1.0942775 0.0862988 0.0974265 0.0862988 1.0942775 0.0974265 0.0807979 0.0807979 1.0864408 31 K 1.0942775 0.0862988 -0.0974265 0.0862988 1.0942775 -0.0974265 -0.0807979 -0.0807979 1.0864408 32 K 1.0942775 -0.0862988 -0.0974265 -0.0862988 1.0942775 0.0974265 -0.0807979 0.0807979 1.0864408 33 K 1.0694922 0.0361692 -0.1128526 0.0678102 1.0692580 -0.1144194 -0.0787373 -0.0678978 1.0722054 34 K 1.0694922 -0.0361692 0.1128526 -0.0678102 1.0692580 -0.1144194 0.0787373 -0.0678978 1.0722054 35 K 1.0694922 -0.0361692 -0.1128526 -0.0678102 1.0692580 0.1144194 -0.0787373 0.0678978 1.0722054 36 K 1.0692580 -0.0678102 0.1144194 -0.0361692 1.0694922 -0.1128526 0.0678978 -0.0787373 1.0722054 37 K 1.0692580 -0.0678102 -0.1144194 -0.0361692 1.0694922 0.1128526 -0.0678978 0.0787373 1.0722054 38 K 1.0694922 0.0361692 0.1128526 0.0678102 1.0692580 0.1144194 0.0787373 0.0678978 1.0722054 39 K 0.9687685 0.0111374 -0.1659168 0.0190862 1.5287721 -0.0011811 -0.1064046 0.0407666 1.1971223 40 K 1.0692580 0.0678102 -0.1144194 0.0361692 1.0694922 -0.1128526 -0.0678978 -0.0787373 1.0722054 41 Cu 1.6124307 -0.0223027 0.0010436 -0.0338555 -0.8360027 0.0127935 0.0410966 0.0053693 -0.8265627 42 Cu 1.6124307 -0.0223027 -0.0010436 -0.0338555 -0.8360027 -0.0127935 -0.0410966 -0.0053693 -0.8265627 43 Cu -0.8360027 -0.0338555 -0.0127935 -0.0223027 1.6124307 -0.0010436 -0.0053693 -0.0410966 -0.8265627 44 Cu -0.8360027 0.0338555 0.0127935 0.0223027 1.6124307 -0.0010436 0.0053693 -0.0410966 -0.8265627 45 Cu -0.8360027 0.0338555 -0.0127935 0.0223027 1.6124307 0.0010436 -0.0053693 0.0410966 -0.8265627 46 Cu 1.6124307 0.0223027 0.0010436 0.0338555 -0.8360027 -0.0127935 0.0410966 -0.0053693 -0.8265627 47 Cu 1.6124307 0.0223027 -0.0010436 0.0338555 -0.8360027 0.0127935 -0.0410966 0.0053693 -0.8265627 48 Cu -0.8360027 -0.0338555 0.0127935 -0.0223027 1.6124307 0.0010436 0.0053693 0.0410966 -0.8265627 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 303, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 30 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 1.287 ( 0.000 -0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.546 ( -0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.831 ( -0.000 0.000 -0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 2.018 ( -0.000 0.000 0.000) 0.000 2.018 ( -0.000 0.000 0.000) 0.000 2.041 ( -0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 -0.000 0.000) 0.000 2.249 ( 0.000 -0.000 -0.000) 0.000 2.352 ( -0.000 0.000 0.000) 0.000 2.352 ( -0.000 0.000 -0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.426 ( -0.000 -0.000 0.000) 0.000 2.461 ( 0.000 -0.000 0.000) 0.000 2.541 ( -0.000 0.000 0.000) 0.000 2.699 ( -0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 -0.000) 0.000 2.712 ( 0.000 -0.000 0.000) 0.000 2.762 ( -0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.797 ( -0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 -0.000 0.000) 0.000 2.859 ( 0.000 -0.000 0.000) 0.000 2.895 ( -0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 -0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.121 ( -0.000 -0.000 0.000) 0.000 3.170 ( -0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.425 ( -0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.431 ( -0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 -0.000 0.000) 0.000 3.818 ( -0.000 0.000 0.000) 0.000 3.892 ( -0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 -0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 -0.000) 0.000 3.970 ( -0.000 0.000 0.000) 0.000 4.013 ( -0.000 0.000 0.000) 0.000 4.061 ( 0.000 -0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 -0.000 0.000) 0.000 4.269 ( 0.000 -0.000 0.000) 0.000 4.269 ( 0.000 0.000 -0.000) 0.000 4.383 ( -0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 -0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.618 ( -0.000 0.000 -0.000) 0.000 4.644 ( -0.000 0.000 0.000) 0.000 4.644 ( 0.000 -0.000 -0.000) 0.000 4.670 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 -0.000 0.000) 0.000 4.741 ( 0.000 -0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.907 ( 0.000 -0.000 0.000) 0.000 4.910 ( -0.000 0.000 0.000) 0.000 4.910 ( 0.000 -0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.124 ( -0.000 0.000 0.000) 0.000 5.124 ( -0.000 -0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 5.269 ( -0.000 0.000 0.000) 0.000 5.269 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 -0.000 0.000) 0.000 5.433 ( -0.000 0.000 0.000) 0.000 5.499 ( 0.000 -0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 -0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.770 ( -0.000 0.000 0.000) 0.000 5.872 ( 0.000 0.000 0.000) 0.000 5.872 ( -0.000 0.000 -0.000) 0.000 6.106 ( 0.000 -0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 -0.000 -0.000) 0.000 6.130 ( -0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.539 ( -0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 6.908 ( -0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 -0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.159 ( 0.000 -0.000 0.000) 0.000 7.499 ( 0.000 0.000 0.000) 0.000 7.603 ( 0.000 -0.000 0.000) 0.000 7.681 ( 0.000 -0.000 0.000) 0.000 7.695 ( 0.000 0.000 0.000) 0.000 7.695 ( -0.000 0.000 0.000) 0.000 7.725 ( -0.000 0.000 0.000) 0.000 8.125 ( 0.000 0.000 0.000) 0.000 8.125 ( 0.000 0.000 -0.000) 0.000 8.306 ( -0.000 0.000 0.000) 0.000 8.316 ( -0.000 0.000 0.000) 0.000 8.331 ( 0.000 0.000 0.000) 0.000 8.331 ( 0.000 -0.000 0.000) 0.000 17.601 ( -0.000 0.000 0.000) 0.000 17.809 ( -0.000 0.000 0.000) 0.000 17.809 ( 0.000 0.000 0.000) 0.000 17.977 ( -0.000 -0.000 0.000) 0.000 18.091 ( -0.000 0.000 0.000) 0.000 18.194 ( 0.000 0.000 0.000) 0.000 18.208 ( 0.000 -0.000 0.000) 0.000 18.208 ( 0.000 0.000 0.000) 0.000 18.703 ( 0.000 0.000 0.000) 0.000 18.729 ( 0.000 0.000 0.000) 0.000 18.729 ( -0.000 0.000 0.000) 0.000 18.731 ( 0.000 0.000 0.000) 0.000 18.838 ( -0.000 0.000 0.000) 0.000 18.838 ( -0.000 0.000 0.000) 0.000 18.838 ( 0.000 0.000 0.000) 0.000 18.884 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 19.647 0.000 0.000) 19.647 0.437 ( 21.304 0.000 0.000) 21.304 0.842 ( 39.652 0.000 0.000) 39.652 1.264 ( -0.986 0.000 0.000) 0.986 1.445 ( -8.478 0.000 0.000) 8.478 1.563 ( 1.556 0.000 0.000) 1.556 1.589 ( 1.421 0.000 0.000) 1.421 1.754 ( -11.416 0.000 0.000) 11.416 1.802 ( -7.931 0.000 0.000) 7.931 1.898 ( 3.966 0.000 0.000) 3.966 1.918 ( -9.273 0.000 0.000) 9.273 1.995 ( -7.104 0.000 0.000) 7.104 2.088 ( 0.205 0.000 0.000) 0.205 2.139 ( 1.321 0.000 0.000) 1.321 2.155 ( 1.478 0.000 0.000) 1.478 2.187 ( -10.868 0.000 0.000) 10.868 2.259 ( 0.492 0.000 0.000) 0.492 2.313 ( 2.093 0.000 0.000) 2.093 2.359 ( 5.585 0.000 0.000) 5.585 2.401 ( -2.165 0.000 0.000) 2.165 2.505 ( 4.102 0.000 0.000) 4.102 2.516 ( -2.745 0.000 0.000) 2.745 2.553 ( 3.605 0.000 0.000) 3.605 2.658 ( -0.687 0.000 0.000) 0.687 2.676 ( -3.808 0.000 0.000) 3.808 2.730 ( -1.714 0.000 0.000) 1.714 2.755 ( -0.219 0.000 0.000) 0.219 2.800 ( 1.493 0.000 0.000) 1.493 2.808 ( 6.895 0.000 0.000) 6.895 2.884 ( 4.965 0.000 0.000) 4.965 2.895 ( 4.227 0.000 0.000) 4.227 2.913 ( 4.095 0.000 0.000) 4.095 2.938 ( 6.955 0.000 0.000) 6.955 2.946 ( 7.642 0.000 0.000) 7.642 2.956 ( 6.280 0.000 0.000) 6.280 3.058 ( 1.345 0.000 0.000) 1.345 3.075 ( -3.336 0.000 0.000) 3.336 3.077 ( 4.831 0.000 0.000) 4.831 3.173 ( 1.043 0.000 0.000) 1.043 3.226 ( 4.844 0.000 0.000) 4.844 3.293 ( 0.810 0.000 0.000) 0.810 3.326 ( 1.541 0.000 0.000) 1.541 3.395 ( -1.255 0.000 0.000) 1.255 3.407 ( 3.607 0.000 0.000) 3.607 3.449 ( 3.371 0.000 0.000) 3.371 3.527 ( 6.273 0.000 0.000) 6.273 3.546 ( 1.943 0.000 0.000) 1.943 3.651 ( -3.905 0.000 0.000) 3.905 3.660 ( -5.620 0.000 0.000) 5.620 3.683 ( -4.309 0.000 0.000) 4.309 3.693 ( -2.125 0.000 0.000) 2.125 3.812 ( -0.579 0.000 0.000) 0.579 3.824 ( -3.850 0.000 0.000) 3.850 3.871 ( -3.287 0.000 0.000) 3.287 3.896 ( -0.458 0.000 0.000) 0.458 3.908 ( -2.976 0.000 0.000) 2.976 3.979 ( -1.668 0.000 0.000) 1.668 4.014 ( 2.898 0.000 0.000) 2.898 4.016 ( 5.885 0.000 0.000) 5.885 4.023 ( 2.865 0.000 0.000) 2.865 4.050 ( -0.938 0.000 0.000) 0.938 4.105 ( 3.976 0.000 0.000) 3.976 4.111 ( 1.648 0.000 0.000) 1.648 4.271 ( 1.437 0.000 0.000) 1.437 4.308 ( 3.919 0.000 0.000) 3.919 4.344 ( -4.672 0.000 0.000) 4.672 4.485 ( 2.705 0.000 0.000) 2.705 4.522 ( 2.556 0.000 0.000) 2.556 4.522 ( -3.816 0.000 0.000) 3.816 4.553 ( -2.030 0.000 0.000) 2.030 4.588 ( -0.539 0.000 0.000) 0.539 4.593 ( 3.066 0.000 0.000) 3.066 4.599 ( -3.198 0.000 0.000) 3.198 4.646 ( 2.098 0.000 0.000) 2.098 4.655 ( -4.866 0.000 0.000) 4.866 4.662 ( -2.223 0.000 0.000) 2.223 4.706 ( 0.061 0.000 0.000) 0.061 4.723 ( 2.718 0.000 0.000) 2.718 4.743 ( 0.138 0.000 0.000) 0.138 4.760 ( 2.302 0.000 0.000) 2.302 4.819 ( -2.317 0.000 0.000) 2.317 4.896 ( -4.105 0.000 0.000) 4.105 4.916 ( 2.622 0.000 0.000) 2.622 4.986 ( 0.607 0.000 0.000) 0.607 5.017 ( -6.228 0.000 0.000) 6.228 5.109 ( -6.753 0.000 0.000) 6.753 5.130 ( -3.769 0.000 0.000) 3.769 5.169 ( -3.693 0.000 0.000) 3.693 5.186 ( -0.845 0.000 0.000) 0.845 5.234 ( 1.313 0.000 0.000) 1.313 5.282 ( 5.112 0.000 0.000) 5.112 5.286 ( 2.774 0.000 0.000) 2.774 5.385 ( -3.989 0.000 0.000) 3.989 5.410 ( 1.811 0.000 0.000) 1.811 5.487 ( 4.608 0.000 0.000) 4.608 5.503 ( -1.294 0.000 0.000) 1.294 5.505 ( -2.310 0.000 0.000) 2.310 5.562 ( 1.197 0.000 0.000) 1.197 5.578 ( 3.016 0.000 0.000) 3.016 5.648 ( -1.810 0.000 0.000) 1.810 5.664 ( 2.677 0.000 0.000) 2.677 5.705 ( -0.869 0.000 0.000) 0.869 5.869 ( -0.409 0.000 0.000) 0.409 5.886 ( -0.684 0.000 0.000) 0.684 6.095 ( -1.417 0.000 0.000) 1.417 6.096 ( -3.023 0.000 0.000) 3.023 6.141 ( -0.599 0.000 0.000) 0.599 6.166 ( 3.136 0.000 0.000) 3.136 6.239 ( -4.385 0.000 0.000) 4.385 6.495 ( -4.399 0.000 0.000) 4.399 6.572 ( 3.567 0.000 0.000) 3.567 6.913 ( 0.284 0.000 0.000) 0.284 7.018 ( 0.353 0.000 0.000) 0.353 7.047 ( 1.125 0.000 0.000) 1.125 7.051 ( 1.390 0.000 0.000) 1.390 7.170 ( 1.349 0.000 0.000) 1.349 7.450 ( -4.524 0.000 0.000) 4.524 7.548 ( -5.089 0.000 0.000) 5.089 7.579 ( -9.330 0.000 0.000) 9.330 7.708 ( 1.015 0.000 0.000) 1.015 7.719 ( 0.567 0.000 0.000) 0.567 7.995 ( -11.028 0.000 0.000) 11.028 8.216 ( 7.032 0.000 0.000) 7.032 8.305 ( -0.872 0.000 0.000) 0.872 8.314 ( -0.722 0.000 0.000) 0.722 8.354 ( 2.222 0.000 0.000) 2.222 8.373 ( 4.344 0.000 0.000) 4.344 8.590 ( -1.248 0.000 0.000) 1.248 17.625 ( 2.439 0.000 0.000) 2.439 17.825 ( 1.568 0.000 0.000) 1.568 17.834 ( 1.396 0.000 0.000) 1.396 17.988 ( 0.605 0.000 0.000) 0.605 18.087 ( -1.083 0.000 0.000) 1.083 18.150 ( -3.987 0.000 0.000) 3.987 18.158 ( -3.060 0.000 0.000) 3.060 18.196 ( -0.855 0.000 0.000) 0.855 18.721 ( 1.221 0.000 0.000) 1.221 18.732 ( 0.595 0.000 0.000) 0.595 18.752 ( 2.015 0.000 0.000) 2.015 18.770 ( 3.335 0.000 0.000) 3.335 18.829 ( -0.811 0.000 0.000) 0.811 18.852 ( -0.221 0.000 0.000) 0.221 18.982 ( 10.275 0.000 0.000) 10.275 19.807 ( -5.546 0.000 0.000) 5.546 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 18.724 0.000 0.000) 18.724 0.845 ( 20.581 0.000 0.000) 20.581 1.160 ( -2.266 0.000 0.000) 2.266 1.312 ( -3.980 0.000 0.000) 3.980 1.484 ( 0.564 0.000 0.000) 0.564 1.505 ( -6.677 0.000 0.000) 6.677 1.594 ( -2.495 0.000 0.000) 2.495 1.638 ( 8.992 0.000 0.000) 8.992 1.684 ( -11.339 0.000 0.000) 11.339 1.713 ( 1.052 0.000 0.000) 1.052 1.889 ( -2.143 0.000 0.000) 2.143 1.937 ( -0.405 0.000 0.000) 0.405 2.025 ( -1.972 0.000 0.000) 1.972 2.069 ( -0.587 0.000 0.000) 0.587 2.131 ( -1.841 0.000 0.000) 1.841 2.167 ( -0.120 0.000 0.000) 0.120 2.303 ( -2.052 0.000 0.000) 2.052 2.315 ( 0.832 0.000 0.000) 0.832 2.353 ( 2.982 0.000 0.000) 2.982 2.434 ( -3.477 0.000 0.000) 3.477 2.468 ( -4.102 0.000 0.000) 4.102 2.538 ( -5.596 0.000 0.000) 5.596 2.596 ( 8.678 0.000 0.000) 8.678 2.598 ( 2.774 0.000 0.000) 2.774 2.651 ( -1.800 0.000 0.000) 1.800 2.700 ( -2.139 0.000 0.000) 2.139 2.757 ( 1.517 0.000 0.000) 1.517 2.896 ( 2.149 0.000 0.000) 2.149 2.901 ( 6.890 0.000 0.000) 6.890 2.964 ( 1.743 0.000 0.000) 1.743 2.979 ( 4.248 0.000 0.000) 4.248 3.020 ( 0.712 0.000 0.000) 0.712 3.034 ( 5.458 0.000 0.000) 5.458 3.076 ( 5.931 0.000 0.000) 5.931 3.092 ( 5.841 0.000 0.000) 5.841 3.104 ( 5.977 0.000 0.000) 5.977 3.162 ( -1.826 0.000 0.000) 1.826 3.201 ( 12.770 0.000 0.000) 12.770 3.234 ( 6.968 0.000 0.000) 6.968 3.293 ( 4.218 0.000 0.000) 4.218 3.323 ( -5.797 0.000 0.000) 5.797 3.369 ( 5.493 0.000 0.000) 5.493 3.391 ( 2.313 0.000 0.000) 2.313 3.451 ( -2.078 0.000 0.000) 2.078 3.525 ( 4.206 0.000 0.000) 4.206 3.529 ( -5.417 0.000 0.000) 5.417 3.549 ( -4.299 0.000 0.000) 4.299 3.580 ( -3.523 0.000 0.000) 3.523 3.609 ( 2.302 0.000 0.000) 2.302 3.641 ( 3.665 0.000 0.000) 3.665 3.651 ( 0.255 0.000 0.000) 0.255 3.769 ( -2.926 0.000 0.000) 2.926 3.809 ( -1.881 0.000 0.000) 1.881 3.821 ( 0.178 0.000 0.000) 0.178 3.870 ( -0.783 0.000 0.000) 0.783 3.898 ( -2.027 0.000 0.000) 2.027 3.911 ( -1.707 0.000 0.000) 1.707 4.000 ( -5.318 0.000 0.000) 5.318 4.002 ( -0.598 0.000 0.000) 0.598 4.099 ( 3.796 0.000 0.000) 3.796 4.099 ( 2.192 0.000 0.000) 2.192 4.185 ( 6.008 0.000 0.000) 6.008 4.194 ( 4.668 0.000 0.000) 4.668 4.225 ( -4.957 0.000 0.000) 4.957 4.297 ( -3.892 0.000 0.000) 3.892 4.372 ( -0.145 0.000 0.000) 0.145 4.411 ( -7.644 0.000 0.000) 7.644 4.472 ( -4.731 0.000 0.000) 4.731 4.479 ( -0.566 0.000 0.000) 0.566 4.504 ( -0.270 0.000 0.000) 0.270 4.585 ( 0.885 0.000 0.000) 0.885 4.594 ( 1.183 0.000 0.000) 1.183 4.614 ( 0.694 0.000 0.000) 0.694 4.643 ( 3.112 0.000 0.000) 3.112 4.686 ( 4.270 0.000 0.000) 4.270 4.701 ( 3.190 0.000 0.000) 3.190 4.741 ( -1.086 0.000 0.000) 1.086 4.743 ( -0.337 0.000 0.000) 0.337 4.755 ( 3.831 0.000 0.000) 3.831 4.804 ( -0.676 0.000 0.000) 0.676 4.845 ( 2.165 0.000 0.000) 2.165 4.872 ( 5.091 0.000 0.000) 5.091 4.894 ( -5.709 0.000 0.000) 5.709 4.942 ( -4.256 0.000 0.000) 4.256 4.960 ( -5.328 0.000 0.000) 5.328 4.977 ( -2.413 0.000 0.000) 2.413 5.056 ( -0.710 0.000 0.000) 0.710 5.136 ( -0.087 0.000 0.000) 0.087 5.147 ( -2.651 0.000 0.000) 2.651 5.196 ( -1.976 0.000 0.000) 1.976 5.253 ( -5.730 0.000 0.000) 5.730 5.336 ( -2.113 0.000 0.000) 2.113 5.405 ( 3.892 0.000 0.000) 3.892 5.416 ( 0.446 0.000 0.000) 0.446 5.445 ( -2.958 0.000 0.000) 2.958 5.506 ( 1.656 0.000 0.000) 1.656 5.525 ( -5.796 0.000 0.000) 5.796 5.562 ( 0.801 0.000 0.000) 0.801 5.620 ( 6.075 0.000 0.000) 6.075 5.666 ( 5.146 0.000 0.000) 5.146 5.717 ( 3.329 0.000 0.000) 3.329 5.786 ( 5.062 0.000 0.000) 5.062 5.852 ( -1.401 0.000 0.000) 1.401 5.855 ( -2.611 0.000 0.000) 2.611 6.001 ( -6.128 0.000 0.000) 6.128 6.027 ( -7.078 0.000 0.000) 7.078 6.139 ( 0.010 0.000 0.000) 0.010 6.141 ( -3.047 0.000 0.000) 3.047 6.238 ( 3.863 0.000 0.000) 3.863 6.401 ( -4.770 0.000 0.000) 4.770 6.680 ( 7.268 0.000 0.000) 7.268 6.901 ( -2.023 0.000 0.000) 2.023 7.035 ( 1.562 0.000 0.000) 1.562 7.083 ( 2.750 0.000 0.000) 2.750 7.088 ( 1.863 0.000 0.000) 1.863 7.201 ( 0.235 0.000 0.000) 0.235 7.373 ( -1.800 0.000 0.000) 1.800 7.400 ( -6.537 0.000 0.000) 6.537 7.429 ( -6.597 0.000 0.000) 6.597 7.727 ( 0.710 0.000 0.000) 0.710 7.733 ( 0.593 0.000 0.000) 0.593 7.748 ( -13.483 0.000 0.000) 13.483 8.285 ( -0.987 0.000 0.000) 0.987 8.291 ( -1.206 0.000 0.000) 1.206 8.340 ( 5.002 0.000 0.000) 5.002 8.396 ( 1.612 0.000 0.000) 1.612 8.453 ( 3.810 0.000 0.000) 3.810 8.560 ( -1.790 0.000 0.000) 1.790 17.693 ( 4.530 0.000 0.000) 4.530 17.857 ( -0.131 0.000 0.000) 0.131 17.866 ( 2.572 0.000 0.000) 2.572 17.983 ( -1.479 0.000 0.000) 1.479 18.002 ( -4.299 0.000 0.000) 4.299 18.088 ( -3.907 0.000 0.000) 3.907 18.152 ( 2.330 0.000 0.000) 2.330 18.191 ( 0.223 0.000 0.000) 0.223 18.746 ( 1.348 0.000 0.000) 1.348 18.751 ( 1.274 0.000 0.000) 1.274 18.784 ( 0.565 0.000 0.000) 0.565 18.808 ( -1.361 0.000 0.000) 1.361 18.832 ( 2.482 0.000 0.000) 2.482 18.848 ( 0.292 0.000 0.000) 0.292 19.214 ( 12.557 0.000 0.000) 12.557 19.658 ( -9.553 0.000 0.000) 9.553 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -11.652 0.000 0.000) 11.652 1.040 ( 11.652 0.000 0.000) 11.652 1.220 ( -17.178 0.000 0.000) 17.178 1.220 ( 17.178 0.000 0.000) 17.178 1.331 ( -7.536 0.000 0.000) 7.536 1.331 ( 7.536 0.000 0.000) 7.536 1.573 ( -1.789 0.000 0.000) 1.789 1.573 ( 1.789 0.000 0.000) 1.789 1.750 ( -0.073 0.000 0.000) 0.073 1.750 ( 0.073 0.000 0.000) 0.073 1.902 ( -2.270 0.000 0.000) 2.270 1.902 ( 2.270 0.000 0.000) 2.270 2.047 ( -0.163 0.000 0.000) 0.163 2.047 ( 0.163 0.000 0.000) 0.163 2.146 ( -1.987 0.000 0.000) 1.987 2.146 ( 1.987 0.000 0.000) 1.987 2.323 ( -3.131 0.000 0.000) 3.131 2.323 ( 3.131 0.000 0.000) 3.131 2.372 ( -0.548 0.000 0.000) 0.548 2.372 ( 0.548 0.000 0.000) 0.548 2.456 ( -0.747 0.000 0.000) 0.747 2.456 ( 0.747 0.000 0.000) 0.747 2.650 ( -2.426 0.000 0.000) 2.426 2.650 ( 2.426 0.000 0.000) 2.426 2.687 ( -2.243 0.000 0.000) 2.243 2.687 ( 2.243 0.000 0.000) 2.243 2.871 ( -10.809 0.000 0.000) 10.809 2.871 ( 10.809 0.000 0.000) 10.809 2.988 ( -4.923 0.000 0.000) 4.923 2.988 ( 4.923 0.000 0.000) 4.923 2.995 ( -1.769 0.000 0.000) 1.769 2.995 ( 1.769 0.000 0.000) 1.769 3.047 ( -1.811 0.000 0.000) 1.811 3.047 ( 1.811 0.000 0.000) 1.811 3.157 ( -1.475 0.000 0.000) 1.475 3.157 ( 1.475 0.000 0.000) 1.475 3.236 ( -5.781 0.000 0.000) 5.781 3.236 ( 5.781 0.000 0.000) 5.781 3.314 ( -0.192 0.000 0.000) 0.192 3.314 ( 0.192 0.000 0.000) 0.192 3.402 ( -0.366 0.000 0.000) 0.366 3.402 ( 0.366 0.000 0.000) 0.366 3.444 ( -1.470 0.000 0.000) 1.470 3.444 ( 1.470 0.000 0.000) 1.470 3.493 ( -7.781 0.000 0.000) 7.781 3.493 ( 7.781 0.000 0.000) 7.781 3.553 ( -0.221 0.000 0.000) 0.221 3.553 ( 0.221 0.000 0.000) 0.221 3.644 ( -0.798 0.000 0.000) 0.798 3.644 ( 0.798 0.000 0.000) 0.798 3.691 ( -3.516 0.000 0.000) 3.516 3.691 ( 3.516 0.000 0.000) 3.516 3.801 ( -0.312 0.000 0.000) 0.312 3.801 ( 0.312 0.000 0.000) 0.312 3.863 ( -1.567 0.000 0.000) 1.567 3.863 ( 1.567 0.000 0.000) 1.567 3.913 ( -2.746 0.000 0.000) 2.746 3.913 ( 2.746 0.000 0.000) 2.746 4.111 ( -8.401 0.000 0.000) 8.401 4.111 ( 8.401 0.000 0.000) 8.401 4.146 ( -1.248 0.000 0.000) 1.248 4.146 ( 1.248 0.000 0.000) 1.248 4.226 ( -6.702 0.000 0.000) 6.702 4.226 ( 6.702 0.000 0.000) 6.702 4.276 ( -0.596 0.000 0.000) 0.596 4.276 ( 0.596 0.000 0.000) 0.596 4.362 ( -2.325 0.000 0.000) 2.325 4.362 ( 2.325 0.000 0.000) 2.325 4.517 ( -1.022 0.000 0.000) 1.022 4.517 ( 1.022 0.000 0.000) 1.022 4.625 ( -1.284 0.000 0.000) 1.284 4.625 ( 1.284 0.000 0.000) 1.284 4.669 ( -2.291 0.000 0.000) 2.291 4.669 ( 2.291 0.000 0.000) 2.291 4.719 ( -0.319 0.000 0.000) 0.319 4.719 ( 0.319 0.000 0.000) 0.319 4.734 ( -0.645 0.000 0.000) 0.645 4.734 ( 0.645 0.000 0.000) 0.645 4.785 ( -1.271 0.000 0.000) 1.271 4.785 ( 1.271 0.000 0.000) 1.271 4.832 ( -3.183 0.000 0.000) 3.183 4.832 ( 3.183 0.000 0.000) 3.183 4.871 ( -2.862 0.000 0.000) 2.862 4.871 ( 2.862 0.000 0.000) 2.862 4.992 ( -0.481 0.000 0.000) 0.481 4.992 ( 0.481 0.000 0.000) 0.481 5.103 ( -7.639 0.000 0.000) 7.639 5.103 ( 7.639 0.000 0.000) 7.639 5.118 ( -0.623 0.000 0.000) 0.623 5.118 ( 0.623 0.000 0.000) 0.623 5.249 ( -5.498 0.000 0.000) 5.498 5.249 ( 5.498 0.000 0.000) 5.498 5.414 ( -0.744 0.000 0.000) 0.744 5.414 ( 0.744 0.000 0.000) 0.744 5.460 ( -1.549 0.000 0.000) 1.549 5.460 ( 1.549 0.000 0.000) 1.549 5.547 ( -1.941 0.000 0.000) 1.941 5.547 ( 1.941 0.000 0.000) 1.941 5.726 ( -2.173 0.000 0.000) 2.173 5.726 ( 2.173 0.000 0.000) 2.173 5.789 ( -3.466 0.000 0.000) 3.466 5.789 ( 3.466 0.000 0.000) 3.466 5.860 ( -3.637 0.000 0.000) 3.637 5.860 ( 3.637 0.000 0.000) 3.637 5.890 ( -2.786 0.000 0.000) 2.786 5.890 ( 2.786 0.000 0.000) 2.786 6.131 ( -0.668 0.000 0.000) 0.668 6.131 ( 0.668 0.000 0.000) 0.668 6.314 ( -4.183 0.000 0.000) 4.183 6.314 ( 4.183 0.000 0.000) 4.183 6.822 ( -6.245 0.000 0.000) 6.245 6.822 ( 6.245 0.000 0.000) 6.245 7.080 ( -2.658 0.000 0.000) 2.658 7.080 ( 2.658 0.000 0.000) 2.658 7.152 ( -3.923 0.000 0.000) 3.923 7.152 ( 3.923 0.000 0.000) 3.923 7.327 ( -2.329 0.000 0.000) 2.329 7.327 ( 2.329 0.000 0.000) 2.329 7.500 ( -10.868 0.000 0.000) 10.868 7.500 ( 10.868 0.000 0.000) 10.868 7.738 ( -0.147 0.000 0.000) 0.147 7.738 ( 0.147 0.000 0.000) 0.147 8.275 ( -0.197 0.000 0.000) 0.197 8.275 ( 0.197 0.000 0.000) 0.197 8.402 ( -1.286 0.000 0.000) 1.286 8.402 ( 1.286 0.000 0.000) 1.286 8.517 ( -2.750 0.000 0.000) 2.750 8.517 ( 2.750 0.000 0.000) 2.750 17.793 ( -5.342 0.000 0.000) 5.342 17.793 ( 5.342 0.000 0.000) 5.342 17.920 ( -2.927 0.000 0.000) 2.927 17.920 ( 2.927 0.000 0.000) 2.927 18.017 ( -3.077 0.000 0.000) 3.077 18.017 ( 3.077 0.000 0.000) 3.077 18.188 ( -0.922 0.000 0.000) 0.922 18.188 ( 0.922 0.000 0.000) 0.922 18.772 ( -1.268 0.000 0.000) 1.268 18.772 ( 1.268 0.000 0.000) 1.268 18.779 ( -1.530 0.000 0.000) 1.530 18.779 ( 1.530 0.000 0.000) 1.530 18.857 ( -0.082 0.000 0.000) 0.082 18.857 ( 0.082 0.000 0.000) 0.082 19.450 ( -11.607 0.000 0.000) 11.607 19.450 ( 11.607 0.000 0.000) 11.607 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 9.974 9.974 0.000) 14.106 0.638 ( 14.413 14.413 0.000) 20.383 1.108 ( 21.224 21.224 0.000) 30.016 1.207 ( -2.770 -2.770 0.000) 3.917 1.360 ( -9.895 -9.895 0.000) 13.993 1.484 ( -0.781 -0.781 0.000) 1.105 1.599 ( 2.977 2.977 0.000) 4.209 1.656 ( -10.603 -10.603 0.000) 14.995 1.848 ( 3.637 3.637 0.000) 5.144 1.930 ( 3.316 3.316 0.000) 4.689 1.938 ( -2.886 -2.886 0.000) 4.081 1.985 ( -3.895 -3.895 0.000) 5.509 1.986 ( -3.270 -3.270 0.000) 4.625 2.167 ( 0.123 0.123 0.000) 0.174 2.202 ( -0.841 -0.841 0.000) 1.189 2.210 ( 1.179 1.179 0.000) 1.667 2.229 ( -0.930 -0.930 0.000) 1.315 2.277 ( 0.306 0.306 0.000) 0.433 2.351 ( 3.023 3.023 0.000) 4.276 2.443 ( -3.160 -3.160 0.000) 4.469 2.491 ( 1.506 1.506 0.000) 2.129 2.503 ( 2.263 2.263 0.000) 3.201 2.611 ( 1.439 1.439 0.000) 2.035 2.651 ( -1.248 -1.248 0.000) 1.765 2.689 ( -0.768 -0.768 0.000) 1.086 2.712 ( 0.751 0.751 0.000) 1.062 2.780 ( 0.311 0.311 0.000) 0.440 2.784 ( -1.513 -1.513 0.000) 2.140 2.856 ( 4.930 4.930 0.000) 6.972 2.884 ( 3.118 3.118 0.000) 4.409 2.888 ( 2.327 2.327 0.000) 3.291 2.950 ( -0.315 -0.315 0.000) 0.445 2.972 ( 2.562 2.562 0.000) 3.623 3.003 ( 6.681 6.681 0.000) 9.448 3.014 ( 3.467 3.467 0.000) 4.903 3.045 ( -0.137 -0.137 0.000) 0.194 3.095 ( 2.417 2.417 0.000) 3.418 3.096 ( -1.016 -1.016 0.000) 1.437 3.166 ( 8.069 8.069 0.000) 11.411 3.287 ( 3.056 3.056 0.000) 4.321 3.312 ( -0.693 -0.693 0.000) 0.979 3.326 ( 4.678 4.678 0.000) 6.615 3.407 ( 0.157 0.157 0.000) 0.222 3.420 ( 3.028 3.028 0.000) 4.282 3.520 ( 0.812 0.812 0.000) 1.149 3.544 ( 2.467 2.467 0.000) 3.488 3.577 ( 1.142 1.142 0.000) 1.615 3.637 ( -1.215 -1.215 0.000) 1.719 3.667 ( -0.772 -0.772 0.000) 1.092 3.685 ( -0.283 -0.283 0.000) 0.401 3.696 ( -0.168 -0.168 0.000) 0.237 3.748 ( -2.904 -2.904 0.000) 4.107 3.804 ( -2.826 -2.826 0.000) 3.997 3.842 ( -3.668 -3.668 0.000) 5.187 3.888 ( -1.334 -1.334 0.000) 1.887 3.923 ( 2.259 2.259 0.000) 3.195 3.947 ( 1.860 1.860 0.000) 2.631 3.999 ( 0.865 0.865 0.000) 1.223 4.037 ( 0.195 0.195 0.000) 0.276 4.040 ( 3.308 3.308 0.000) 4.678 4.107 ( -0.367 -0.367 0.000) 0.520 4.140 ( 5.035 5.035 0.000) 7.121 4.145 ( 0.794 0.794 0.000) 1.122 4.237 ( 0.659 0.659 0.000) 0.931 4.339 ( -2.664 -2.664 0.000) 3.767 4.341 ( 1.699 1.699 0.000) 2.403 4.465 ( -1.148 -1.148 0.000) 1.623 4.517 ( -1.724 -1.724 0.000) 2.438 4.524 ( -1.826 -1.826 0.000) 2.582 4.542 ( -1.975 -1.975 0.000) 2.793 4.563 ( 1.831 1.831 0.000) 2.589 4.567 ( -1.813 -1.813 0.000) 2.564 4.630 ( -3.449 -3.449 0.000) 4.878 4.652 ( 1.440 1.440 0.000) 2.036 4.658 ( -0.025 -0.025 0.000) 0.036 4.661 ( -0.440 -0.440 0.000) 0.622 4.684 ( -2.513 -2.513 0.000) 3.554 4.698 ( -2.865 -2.865 0.000) 4.052 4.723 ( 1.338 1.338 0.000) 1.892 4.792 ( 2.202 2.202 0.000) 3.115 4.812 ( 3.698 3.698 0.000) 5.230 4.828 ( -5.117 -5.117 0.000) 7.237 4.901 ( -1.698 -1.698 0.000) 2.401 4.923 ( -0.308 -0.308 0.000) 0.436 5.031 ( -4.032 -4.032 0.000) 5.702 5.080 ( -1.417 -1.417 0.000) 2.004 5.113 ( -4.858 -4.858 0.000) 6.871 5.145 ( 0.813 0.813 0.000) 1.150 5.169 ( -2.013 -2.013 0.000) 2.847 5.233 ( -2.766 -2.766 0.000) 3.912 5.241 ( 0.553 0.553 0.000) 0.782 5.313 ( 1.354 1.354 0.000) 1.914 5.388 ( 1.545 1.545 0.000) 2.185 5.442 ( 1.160 1.160 0.000) 1.640 5.445 ( 0.921 0.921 0.000) 1.302 5.523 ( -2.014 -2.014 0.000) 2.849 5.534 ( 2.184 2.184 0.000) 3.089 5.567 ( 1.752 1.752 0.000) 2.478 5.599 ( -1.830 -1.830 0.000) 2.588 5.643 ( -0.975 -0.975 0.000) 1.379 5.660 ( 1.647 1.647 0.000) 2.330 5.752 ( 3.113 3.113 0.000) 4.402 5.864 ( -0.429 -0.429 0.000) 0.606 5.864 ( -1.343 -1.343 0.000) 1.899 6.075 ( -0.942 -0.942 0.000) 1.332 6.106 ( 0.191 0.191 0.000) 0.270 6.120 ( -0.825 -0.825 0.000) 1.167 6.171 ( 0.779 0.779 0.000) 1.101 6.287 ( -0.975 -0.975 0.000) 1.379 6.464 ( -2.575 -2.575 0.000) 3.642 6.589 ( 1.705 1.705 0.000) 2.411 6.918 ( -0.043 -0.043 0.000) 0.061 7.018 ( 0.299 0.299 0.000) 0.423 7.040 ( 0.660 0.660 0.000) 0.933 7.091 ( 2.726 2.726 0.000) 3.855 7.179 ( 1.242 1.242 0.000) 1.756 7.362 ( -6.490 -6.490 0.000) 9.179 7.541 ( -5.432 -5.432 0.000) 7.682 7.563 ( -0.703 -0.703 0.000) 0.994 7.630 ( -4.287 -4.287 0.000) 6.063 7.680 ( -1.159 -1.159 0.000) 1.639 8.072 ( -2.087 -2.087 0.000) 2.951 8.085 ( -2.696 -2.696 0.000) 3.813 8.269 ( -3.184 -3.184 0.000) 4.503 8.343 ( 1.580 1.580 0.000) 2.235 8.395 ( 2.454 2.454 0.000) 3.470 8.422 ( 4.311 4.311 0.000) 6.097 8.598 ( 0.038 0.038 0.000) 0.054 17.647 ( 2.231 2.231 0.000) 3.155 17.842 ( 1.505 1.505 0.000) 2.128 17.847 ( 1.289 1.289 0.000) 1.822 17.972 ( -0.332 -0.332 0.000) 0.469 18.076 ( -1.490 -1.490 0.000) 2.107 18.118 ( -2.517 -2.517 0.000) 3.559 18.142 ( -2.576 -2.576 0.000) 3.643 18.156 ( -1.936 -1.936 0.000) 2.737 18.710 ( -0.595 -0.595 0.000) 0.842 18.724 ( 0.327 0.327 0.000) 0.462 18.748 ( -0.088 -0.088 0.000) 0.125 18.821 ( 4.098 4.098 0.000) 5.796 18.822 ( -0.812 -0.812 0.000) 1.149 18.970 ( 5.913 5.913 0.000) 8.363 19.000 ( 5.295 5.295 0.000) 7.488 19.774 ( -4.332 -4.332 0.000) 6.126 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 8.702 -5.745 0.000) 10.427 0.917 ( 12.836 4.361 0.000) 13.557 1.065 ( -8.763 -7.970 0.000) 11.845 1.257 ( -2.828 -10.793 0.000) 11.157 1.283 ( 3.303 -2.773 0.000) 4.313 1.462 ( -7.393 -11.183 0.000) 13.406 1.644 ( -1.485 9.634 0.000) 9.747 1.713 ( 1.549 8.075 0.000) 8.222 1.739 ( -4.750 6.470 0.000) 8.026 1.893 ( 1.641 5.675 0.000) 5.908 1.924 ( 6.603 5.409 0.000) 8.535 2.017 ( 1.352 5.202 0.000) 5.375 2.025 ( 3.532 1.834 0.000) 3.980 2.120 ( -1.614 4.018 0.000) 4.330 2.145 ( 0.443 -0.817 0.000) 0.929 2.211 ( -0.373 0.606 0.000) 0.711 2.262 ( -0.825 0.825 0.000) 1.167 2.315 ( -0.050 -3.279 0.000) 3.279 2.347 ( -0.688 -1.205 0.000) 1.388 2.391 ( -3.951 4.115 0.000) 5.705 2.472 ( -1.718 -0.197 0.000) 1.729 2.552 ( -3.327 1.363 0.000) 3.595 2.585 ( 4.878 1.236 0.000) 5.032 2.667 ( 2.450 3.692 0.000) 4.431 2.676 ( 1.390 2.119 0.000) 2.534 2.700 ( -1.441 0.181 0.000) 1.452 2.770 ( -0.257 0.766 0.000) 0.808 2.873 ( 2.085 -1.257 0.000) 2.434 2.902 ( 2.327 -4.739 0.000) 5.279 2.938 ( 2.439 -5.585 0.000) 6.094 2.957 ( 3.386 -1.324 0.000) 3.636 2.989 ( 7.963 1.602 0.000) 8.122 3.002 ( 1.518 -0.026 0.000) 1.519 3.056 ( 0.772 -1.387 0.000) 1.588 3.122 ( 5.211 0.024 0.000) 5.211 3.143 ( 2.918 2.634 0.000) 3.931 3.196 ( 7.135 5.132 0.000) 8.789 3.203 ( 8.900 3.391 0.000) 9.524 3.296 ( -0.122 -1.481 0.000) 1.486 3.314 ( 1.925 3.685 0.000) 4.157 3.342 ( 5.856 6.569 0.000) 8.800 3.369 ( -3.465 -3.847 0.000) 5.177 3.424 ( 0.642 1.564 0.000) 1.690 3.436 ( -1.715 0.870 0.000) 1.923 3.512 ( 0.994 1.146 0.000) 1.517 3.534 ( -1.646 -0.416 0.000) 1.698 3.578 ( 2.434 1.823 0.000) 3.041 3.596 ( -5.760 4.582 0.000) 7.360 3.626 ( -0.046 1.903 0.000) 1.904 3.700 ( 2.640 3.065 0.000) 4.045 3.711 ( 0.696 4.078 0.000) 4.137 3.736 ( 0.663 -1.366 0.000) 1.519 3.792 ( -0.277 -0.012 0.000) 0.277 3.819 ( 0.334 -2.157 0.000) 2.183 3.905 ( -0.520 4.334 0.000) 4.365 3.917 ( 3.737 2.082 0.000) 4.278 3.950 ( -3.907 4.569 0.000) 6.012 4.016 ( 0.231 1.696 0.000) 1.712 4.036 ( -4.073 1.026 0.000) 4.201 4.073 ( 4.159 0.094 0.000) 4.160 4.131 ( 0.482 0.956 0.000) 1.070 4.168 ( 4.744 -1.417 0.000) 4.951 4.209 ( 3.082 0.820 0.000) 3.189 4.244 ( -5.007 1.474 0.000) 5.219 4.294 ( -0.365 -0.157 0.000) 0.397 4.348 ( -3.144 -4.111 0.000) 5.176 4.379 ( -4.041 -0.900 0.000) 4.140 4.444 ( -6.591 -3.046 0.000) 7.261 4.473 ( -3.904 -0.467 0.000) 3.932 4.509 ( -1.986 -2.497 0.000) 3.190 4.534 ( -0.399 -4.099 0.000) 4.119 4.550 ( -0.032 -2.753 0.000) 2.753 4.574 ( 0.897 -4.530 0.000) 4.618 4.632 ( 0.312 -4.181 0.000) 4.193 4.644 ( 1.883 -1.173 0.000) 2.218 4.679 ( 1.536 -4.557 0.000) 4.809 4.715 ( -0.407 0.346 0.000) 0.534 4.726 ( 0.760 -6.984 0.000) 7.025 4.781 ( 3.099 1.912 0.000) 3.642 4.808 ( 5.972 -0.480 0.000) 5.991 4.822 ( 0.197 0.459 0.000) 0.499 4.835 ( -1.964 1.934 0.000) 2.756 4.899 ( -1.352 0.858 0.000) 1.601 4.919 ( -1.713 -0.044 0.000) 1.713 4.960 ( -1.011 -1.922 0.000) 2.172 5.001 ( -4.850 1.527 0.000) 5.085 5.046 ( 1.630 -1.415 0.000) 2.158 5.131 ( -4.903 -2.904 0.000) 5.699 5.146 ( -1.600 -2.241 0.000) 2.754 5.171 ( 1.034 3.560 0.000) 3.707 5.262 ( -3.241 1.185 0.000) 3.451 5.297 ( 0.290 -0.640 0.000) 0.703 5.372 ( -2.648 -1.128 0.000) 2.878 5.436 ( -4.035 -1.791 0.000) 4.415 5.456 ( 0.545 0.701 0.000) 0.887 5.504 ( 0.636 0.976 0.000) 1.165 5.523 ( -1.426 -0.128 0.000) 1.431 5.577 ( 0.729 -0.523 0.000) 0.897 5.648 ( 4.238 2.020 0.000) 4.695 5.676 ( 5.529 0.925 0.000) 5.606 5.730 ( 3.846 -1.034 0.000) 3.983 5.784 ( 0.766 0.052 0.000) 0.768 5.836 ( -0.615 -0.222 0.000) 0.654 5.861 ( -0.813 -0.831 0.000) 1.163 6.028 ( -4.846 3.447 0.000) 5.947 6.039 ( -3.993 1.581 0.000) 4.295 6.154 ( 0.464 1.900 0.000) 1.955 6.189 ( -2.984 0.643 0.000) 3.053 6.228 ( 2.423 0.775 0.000) 2.544 6.402 ( -3.969 0.462 0.000) 3.996 6.653 ( 5.128 -3.043 0.000) 5.963 6.884 ( -3.870 -2.820 0.000) 4.788 7.036 ( 1.464 0.929 0.000) 1.734 7.067 ( 1.701 0.650 0.000) 1.821 7.152 ( 2.669 3.814 0.000) 4.655 7.198 ( -0.707 0.596 0.000) 0.925 7.293 ( 2.281 -3.940 0.000) 4.553 7.392 ( -7.106 -0.654 0.000) 7.136 7.500 ( -5.005 3.245 0.000) 5.965 7.577 ( -3.424 -8.095 0.000) 8.789 7.688 ( 1.627 -3.319 0.000) 3.696 7.872 ( -9.773 5.061 0.000) 11.006 8.151 ( 1.961 -9.853 0.000) 10.046 8.213 ( -2.469 -6.276 0.000) 6.745 8.381 ( 2.348 1.828 0.000) 2.976 8.426 ( 0.663 1.718 0.000) 1.841 8.503 ( 3.768 3.953 0.000) 5.461 8.589 ( -0.825 2.230 0.000) 2.378 17.710 ( 4.182 1.667 0.000) 4.502 17.867 ( -0.379 0.986 0.000) 1.057 17.879 ( 2.255 1.142 0.000) 2.528 17.970 ( -0.253 -1.197 0.000) 1.224 18.000 ( -4.240 -0.081 0.000) 4.240 18.071 ( -3.215 -1.609 0.000) 3.596 18.117 ( 1.062 -2.842 0.000) 3.034 18.143 ( -0.027 -3.926 0.000) 3.927 18.712 ( 0.581 -1.828 0.000) 1.918 18.736 ( 0.556 -1.298 0.000) 1.412 18.747 ( 0.180 -0.972 0.000) 0.988 18.799 ( -1.449 -0.733 0.000) 1.624 18.903 ( 3.957 5.958 0.000) 7.152 18.989 ( -0.271 9.901 0.000) 9.905 19.215 ( 12.156 -0.161 0.000) 12.157 19.641 ( -8.929 -2.288 0.000) 9.218 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -8.814 -14.596 0.000) 17.050 0.856 ( 8.814 -14.596 0.000) 17.050 1.158 ( -7.349 -7.612 0.000) 10.581 1.158 ( 7.349 -7.612 0.000) 10.581 1.407 ( -4.012 -1.885 0.000) 4.433 1.407 ( 4.012 -1.885 0.000) 4.433 1.532 ( -1.696 8.886 0.000) 9.046 1.532 ( 1.696 8.886 0.000) 9.046 1.860 ( -5.736 6.190 0.000) 8.439 1.860 ( 5.736 6.190 0.000) 8.439 1.994 ( -1.323 5.660 0.000) 5.813 1.994 ( 1.323 5.660 0.000) 5.813 2.112 ( -2.541 6.153 0.000) 6.657 2.112 ( 2.541 6.153 0.000) 6.657 2.203 ( -3.526 3.231 0.000) 4.783 2.203 ( 3.526 3.231 0.000) 4.783 2.244 ( -2.873 -8.180 0.000) 8.670 2.244 ( 2.873 -8.180 0.000) 8.670 2.348 ( -2.255 4.351 0.000) 4.900 2.348 ( 2.255 4.351 0.000) 4.900 2.510 ( -2.272 4.325 0.000) 4.886 2.510 ( 2.272 4.325 0.000) 4.886 2.674 ( -1.429 1.701 0.000) 2.222 2.674 ( 1.429 1.701 0.000) 2.222 2.702 ( -1.990 1.045 0.000) 2.247 2.702 ( 1.990 1.045 0.000) 2.247 2.848 ( -8.265 -2.214 0.000) 8.557 2.848 ( 8.265 -2.214 0.000) 8.557 2.939 ( -1.398 -3.232 0.000) 3.521 2.939 ( 1.398 -3.232 0.000) 3.521 3.010 ( -8.874 -0.834 0.000) 8.913 3.010 ( 8.874 -0.834 0.000) 8.913 3.073 ( -4.692 0.775 0.000) 4.756 3.073 ( 4.692 0.775 0.000) 4.756 3.133 ( -3.234 0.738 0.000) 3.317 3.133 ( 3.234 0.738 0.000) 3.317 3.247 ( -2.831 -4.456 0.000) 5.279 3.247 ( 2.831 -4.456 0.000) 5.279 3.296 ( -2.881 2.165 0.000) 3.604 3.296 ( 2.881 2.165 0.000) 3.604 3.411 ( -1.498 -0.256 0.000) 1.520 3.411 ( 1.498 -0.256 0.000) 1.520 3.471 ( -2.955 2.499 0.000) 3.870 3.471 ( 2.955 2.499 0.000) 3.870 3.504 ( -2.004 4.515 0.000) 4.940 3.504 ( 2.004 4.515 0.000) 4.940 3.574 ( -5.165 0.939 0.000) 5.250 3.574 ( 5.165 0.939 0.000) 5.250 3.669 ( -5.369 4.156 0.000) 6.790 3.669 ( 5.369 4.156 0.000) 6.790 3.722 ( -1.878 2.482 0.000) 3.112 3.722 ( 1.878 2.482 0.000) 3.112 3.809 ( -2.620 0.903 0.000) 2.771 3.809 ( 2.620 0.903 0.000) 2.771 3.902 ( -1.384 3.417 0.000) 3.687 3.902 ( 1.384 3.417 0.000) 3.687 3.967 ( -1.677 4.250 0.000) 4.569 3.967 ( 1.677 4.250 0.000) 4.569 4.105 ( -8.280 -0.145 0.000) 8.281 4.105 ( 8.280 -0.145 0.000) 8.281 4.152 ( -2.315 0.420 0.000) 2.353 4.152 ( 2.315 0.420 0.000) 2.353 4.219 ( -4.437 -1.076 0.000) 4.566 4.219 ( 4.437 -1.076 0.000) 4.566 4.279 ( -3.936 0.268 0.000) 3.945 4.279 ( 3.936 0.268 0.000) 3.945 4.343 ( -3.673 -1.241 0.000) 3.877 4.343 ( 3.673 -1.241 0.000) 3.877 4.460 ( -1.494 -5.640 0.000) 5.834 4.460 ( 1.494 -5.640 0.000) 5.834 4.562 ( -2.701 -6.954 0.000) 7.460 4.562 ( 2.701 -6.954 0.000) 7.460 4.636 ( -3.916 -2.941 0.000) 4.897 4.636 ( 3.916 -2.941 0.000) 4.897 4.679 ( -1.273 -4.658 0.000) 4.829 4.679 ( 1.273 -4.658 0.000) 4.829 4.715 ( -2.899 -1.389 0.000) 3.215 4.715 ( 2.899 -1.389 0.000) 3.215 4.765 ( -2.433 -2.358 0.000) 3.388 4.765 ( 2.433 -2.358 0.000) 3.388 4.855 ( -0.678 1.925 0.000) 2.041 4.855 ( 0.678 1.925 0.000) 2.041 4.903 ( -2.242 2.766 0.000) 3.561 4.903 ( 2.242 2.766 0.000) 3.561 4.994 ( -1.476 -1.365 0.000) 2.010 4.994 ( 1.476 -1.365 0.000) 2.010 5.054 ( -3.151 -0.661 0.000) 3.219 5.054 ( 3.151 -0.661 0.000) 3.219 5.146 ( -3.648 2.567 0.000) 4.460 5.146 ( 3.648 2.567 0.000) 4.460 5.257 ( -3.675 1.276 0.000) 3.890 5.257 ( 3.675 1.276 0.000) 3.890 5.368 ( -2.474 -2.592 0.000) 3.584 5.368 ( 2.474 -2.592 0.000) 3.584 5.467 ( -1.352 0.139 0.000) 1.359 5.467 ( 1.352 0.139 0.000) 1.359 5.566 ( -1.873 -0.166 0.000) 1.881 5.566 ( 1.873 -0.166 0.000) 1.881 5.726 ( -2.988 0.367 0.000) 3.011 5.726 ( 2.988 0.367 0.000) 3.011 5.789 ( -2.866 -1.509 0.000) 3.239 5.789 ( 2.866 -1.509 0.000) 3.239 5.845 ( -1.064 -2.833 0.000) 3.027 5.845 ( 1.064 -2.833 0.000) 3.027 5.957 ( -0.602 7.802 0.000) 7.825 5.957 ( 0.602 7.802 0.000) 7.825 6.155 ( -0.445 2.040 0.000) 2.088 6.155 ( 0.445 2.040 0.000) 2.088 6.315 ( -4.785 0.315 0.000) 4.795 6.315 ( 4.785 0.315 0.000) 4.795 6.775 ( -6.730 -5.437 0.000) 8.652 6.775 ( 6.730 -5.437 0.000) 8.652 7.069 ( -1.632 0.748 0.000) 1.795 7.069 ( 1.632 0.748 0.000) 1.795 7.182 ( -2.515 2.493 0.000) 3.542 7.182 ( 2.515 2.493 0.000) 3.542 7.344 ( -2.514 0.998 0.000) 2.705 7.344 ( 2.514 0.998 0.000) 2.705 7.470 ( -5.511 -2.391 0.000) 6.007 7.470 ( 5.511 -2.391 0.000) 6.007 7.740 ( -4.011 -0.123 0.000) 4.013 7.740 ( 4.011 -0.123 0.000) 4.013 8.177 ( -1.295 -8.339 0.000) 8.439 8.177 ( 1.295 -8.339 0.000) 8.439 8.420 ( -1.287 1.229 0.000) 1.780 8.420 ( 1.287 1.229 0.000) 1.780 8.562 ( -2.178 3.431 0.000) 4.064 8.562 ( 2.178 3.431 0.000) 4.064 17.803 ( -5.055 0.968 0.000) 5.147 17.803 ( 5.055 0.968 0.000) 5.147 17.927 ( -2.630 0.537 0.000) 2.684 17.927 ( 2.630 0.537 0.000) 2.684 18.009 ( -2.873 -0.719 0.000) 2.962 18.009 ( 2.873 -0.719 0.000) 2.962 18.140 ( -0.682 -4.115 0.000) 4.171 18.140 ( 0.682 -4.115 0.000) 4.171 18.727 ( -0.895 -2.252 0.000) 2.424 18.727 ( 0.895 -2.252 0.000) 2.424 18.769 ( -1.548 -0.714 0.000) 1.705 18.769 ( 1.548 -0.714 0.000) 1.705 18.965 ( -2.303 8.052 0.000) 8.375 18.965 ( 2.303 8.052 0.000) 8.375 19.443 ( -11.201 -1.052 0.000) 11.250 19.443 ( 11.201 -1.052 0.000) 11.250 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -5.486 -5.486 0.000) 7.759 0.775 ( -13.628 -13.628 0.000) 19.273 1.018 ( -8.364 -8.364 0.000) 11.829 1.025 ( -2.833 -2.833 0.000) 4.006 1.324 ( 1.406 1.406 0.000) 1.988 1.396 ( 7.722 7.722 0.000) 10.920 1.769 ( 0.835 0.835 0.000) 1.181 1.781 ( -2.983 -2.983 0.000) 4.218 1.840 ( 2.115 2.115 0.000) 2.991 1.914 ( 2.667 2.667 0.000) 3.772 1.950 ( 0.407 0.407 0.000) 0.575 2.082 ( -2.283 -2.283 0.000) 3.228 2.107 ( 0.127 0.127 0.000) 0.180 2.143 ( -1.316 -1.316 0.000) 1.862 2.180 ( 4.613 4.613 0.000) 6.523 2.233 ( -0.098 -0.098 0.000) 0.139 2.275 ( -3.392 -3.392 0.000) 4.797 2.319 ( 9.564 9.564 0.000) 13.526 2.414 ( 2.700 2.700 0.000) 3.818 2.453 ( 1.313 1.313 0.000) 1.858 2.500 ( 12.115 12.115 0.000) 17.133 2.587 ( 0.689 0.689 0.000) 0.974 2.647 ( -0.390 -0.390 0.000) 0.552 2.696 ( 3.510 3.510 0.000) 4.964 2.702 ( 0.952 0.952 0.000) 1.347 2.750 ( 3.209 3.209 0.000) 4.538 2.782 ( -2.097 -2.097 0.000) 2.965 2.830 ( -2.686 -2.686 0.000) 3.799 2.839 ( 0.384 0.384 0.000) 0.543 2.877 ( 2.434 2.434 0.000) 3.443 2.939 ( -0.051 -0.051 0.000) 0.073 2.983 ( -0.898 -0.898 0.000) 1.270 3.021 ( 3.443 3.443 0.000) 4.868 3.079 ( 1.398 1.398 0.000) 1.977 3.159 ( 2.169 2.169 0.000) 3.068 3.172 ( -0.322 -0.322 0.000) 0.456 3.188 ( -5.969 -5.969 0.000) 8.441 3.246 ( -1.166 -1.166 0.000) 1.649 3.294 ( 0.705 0.705 0.000) 0.996 3.332 ( -2.446 -2.446 0.000) 3.459 3.368 ( 5.565 5.565 0.000) 7.870 3.450 ( 5.958 5.958 0.000) 8.426 3.476 ( 2.116 2.116 0.000) 2.993 3.481 ( 4.849 4.849 0.000) 6.858 3.557 ( 0.173 0.173 0.000) 0.245 3.574 ( 0.899 0.899 0.000) 1.271 3.598 ( 3.408 3.408 0.000) 4.820 3.681 ( 2.459 2.459 0.000) 3.477 3.697 ( 4.039 4.039 0.000) 5.712 3.697 ( 1.013 1.013 0.000) 1.433 3.742 ( 3.604 3.604 0.000) 5.097 3.806 ( 1.085 1.085 0.000) 1.535 3.807 ( 1.741 1.741 0.000) 2.462 3.848 ( 3.571 3.571 0.000) 5.051 3.922 ( 2.386 2.386 0.000) 3.375 3.980 ( -1.574 -1.574 0.000) 2.226 4.003 ( -1.730 -1.730 0.000) 2.447 4.029 ( -0.088 -0.088 0.000) 0.125 4.081 ( 4.689 4.689 0.000) 6.631 4.097 ( 1.455 1.455 0.000) 2.058 4.110 ( -0.283 -0.283 0.000) 0.401 4.172 ( -0.219 -0.219 0.000) 0.309 4.205 ( -1.971 -1.971 0.000) 2.787 4.244 ( -1.584 -1.584 0.000) 2.240 4.268 ( 0.717 0.717 0.000) 1.014 4.311 ( -3.884 -3.884 0.000) 5.493 4.329 ( -0.959 -0.959 0.000) 1.356 4.335 ( -5.870 -5.870 0.000) 8.301 4.440 ( -3.230 -3.230 0.000) 4.569 4.441 ( -3.930 -3.930 0.000) 5.558 4.463 ( -1.998 -1.998 0.000) 2.826 4.484 ( -7.343 -7.343 0.000) 10.384 4.515 ( -1.686 -1.686 0.000) 2.385 4.520 ( -4.997 -4.997 0.000) 7.067 4.586 ( -1.738 -1.738 0.000) 2.458 4.597 ( -0.364 -0.364 0.000) 0.515 4.677 ( 2.247 2.247 0.000) 3.178 4.693 ( -2.998 -2.998 0.000) 4.240 4.765 ( -2.172 -2.172 0.000) 3.072 4.809 ( 0.249 0.249 0.000) 0.352 4.824 ( -2.190 -2.190 0.000) 3.097 4.848 ( -3.094 -3.094 0.000) 4.376 4.919 ( 3.664 3.664 0.000) 5.182 4.940 ( -0.819 -0.819 0.000) 1.159 4.951 ( -0.784 -0.784 0.000) 1.109 5.031 ( 3.262 3.262 0.000) 4.613 5.046 ( 3.873 3.873 0.000) 5.477 5.077 ( -0.392 -0.392 0.000) 0.554 5.166 ( 0.492 0.492 0.000) 0.696 5.234 ( 0.987 0.987 0.000) 1.396 5.251 ( 2.188 2.188 0.000) 3.094 5.305 ( -0.917 -0.917 0.000) 1.297 5.380 ( 0.182 0.182 0.000) 0.257 5.409 ( -1.420 -1.420 0.000) 2.008 5.439 ( -1.389 -1.389 0.000) 1.965 5.505 ( -0.818 -0.818 0.000) 1.157 5.524 ( -1.866 -1.866 0.000) 2.639 5.530 ( -1.172 -1.172 0.000) 1.658 5.663 ( -0.319 -0.319 0.000) 0.452 5.697 ( 2.543 2.543 0.000) 3.596 5.742 ( 2.254 2.254 0.000) 3.188 5.757 ( -2.999 -2.999 0.000) 4.242 5.829 ( -0.782 -0.782 0.000) 1.106 5.844 ( -0.975 -0.975 0.000) 1.379 6.062 ( 2.005 2.005 0.000) 2.835 6.129 ( 0.692 0.692 0.000) 0.978 6.139 ( 1.191 1.191 0.000) 1.684 6.201 ( 0.488 0.488 0.000) 0.690 6.258 ( 2.307 2.307 0.000) 3.262 6.414 ( -0.574 -0.574 0.000) 0.812 6.585 ( -2.104 -2.104 0.000) 2.976 6.770 ( -7.938 -7.938 0.000) 11.227 7.073 ( 2.356 2.356 0.000) 3.332 7.101 ( 2.149 2.149 0.000) 3.040 7.229 ( 1.646 1.646 0.000) 2.328 7.250 ( 4.159 4.159 0.000) 5.882 7.256 ( 2.079 2.079 0.000) 2.940 7.354 ( -3.166 -3.166 0.000) 4.477 7.457 ( -3.444 -3.444 0.000) 4.871 7.533 ( -1.003 -1.003 0.000) 1.418 7.634 ( -0.475 -0.475 0.000) 0.671 7.901 ( -6.532 -6.532 0.000) 9.238 7.976 ( -2.611 -2.611 0.000) 3.693 8.089 ( -5.834 -5.834 0.000) 8.250 8.416 ( 1.716 1.716 0.000) 2.427 8.446 ( 0.395 0.395 0.000) 0.558 8.576 ( 3.199 3.199 0.000) 4.523 8.623 ( 0.930 0.930 0.000) 1.315 17.757 ( 3.186 3.186 0.000) 4.506 17.889 ( -0.027 -0.027 0.000) 0.038 17.895 ( 0.583 0.583 0.000) 0.824 17.946 ( -0.963 -0.963 0.000) 1.363 17.989 ( -0.973 -0.973 0.000) 1.376 18.048 ( -1.505 -1.505 0.000) 2.128 18.052 ( -1.580 -1.580 0.000) 2.234 18.091 ( -1.561 -1.561 0.000) 2.208 18.695 ( -0.006 -0.006 0.000) 0.009 18.727 ( -0.061 -0.061 0.000) 0.086 18.730 ( -0.627 -0.627 0.000) 0.887 18.777 ( -1.477 -1.477 0.000) 2.089 19.024 ( 6.180 6.180 0.000) 8.739 19.190 ( 4.554 4.554 0.000) 6.441 19.200 ( 4.177 4.177 0.000) 5.908 19.554 ( -6.613 -6.613 0.000) 9.352 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -6.710 -14.190 0.000) 15.696 0.559 ( 6.710 -14.190 0.000) 15.696 0.949 ( -1.658 -11.068 0.000) 11.192 0.949 ( 1.658 -11.068 0.000) 11.192 1.449 ( -6.224 6.011 0.000) 8.653 1.449 ( 6.224 6.011 0.000) 8.653 1.706 ( -5.064 6.290 0.000) 8.075 1.706 ( 5.064 6.290 0.000) 8.075 1.934 ( -6.409 -4.076 0.000) 7.596 1.934 ( 6.409 -4.076 0.000) 7.596 2.005 ( -1.978 1.017 0.000) 2.225 2.005 ( 1.979 1.017 0.000) 2.225 2.114 ( -5.279 -1.629 0.000) 5.525 2.114 ( 5.279 -1.629 0.000) 5.525 2.194 ( -3.148 -0.311 0.000) 3.163 2.194 ( 3.148 -0.311 0.000) 3.163 2.299 ( -6.362 6.018 0.000) 8.758 2.299 ( 6.362 6.018 0.000) 8.758 2.505 ( -5.109 7.148 0.000) 8.786 2.505 ( 5.109 7.148 0.000) 8.786 2.587 ( -5.427 2.440 0.000) 5.951 2.587 ( 5.427 2.440 0.000) 5.951 2.693 ( -0.796 0.428 0.000) 0.904 2.693 ( 0.796 0.428 0.000) 0.904 2.766 ( -2.431 4.475 0.000) 5.093 2.766 ( 2.431 4.475 0.000) 5.093 2.818 ( -4.098 1.470 0.000) 4.354 2.818 ( 4.098 1.470 0.000) 4.354 2.885 ( -3.672 -0.694 0.000) 3.737 2.885 ( 3.672 -0.694 0.000) 3.737 2.966 ( -4.710 -3.909 0.000) 6.121 2.966 ( 4.710 -3.909 0.000) 6.121 3.089 ( -5.361 1.608 0.000) 5.597 3.089 ( 5.361 1.608 0.000) 5.597 3.125 ( -2.259 -1.434 0.000) 2.675 3.125 ( 2.259 -1.434 0.000) 2.675 3.187 ( -1.472 -0.295 0.000) 1.501 3.187 ( 1.472 -0.295 0.000) 1.501 3.285 ( -3.217 -2.418 0.000) 4.024 3.285 ( 3.217 -2.418 0.000) 4.024 3.470 ( -2.516 4.838 0.000) 5.453 3.470 ( 2.516 4.838 0.000) 5.453 3.513 ( -0.452 1.952 0.000) 2.003 3.513 ( 0.452 1.952 0.000) 2.003 3.598 ( -5.885 2.448 0.000) 6.374 3.598 ( 5.885 2.448 0.000) 6.374 3.667 ( -1.197 7.873 0.000) 7.963 3.667 ( 1.197 7.873 0.000) 7.963 3.729 ( -3.066 3.669 0.000) 4.781 3.729 ( 3.066 3.669 0.000) 4.781 3.802 ( -4.715 2.842 0.000) 5.505 3.802 ( 4.715 2.842 0.000) 5.505 3.853 ( -6.148 2.843 0.000) 6.774 3.853 ( 6.148 2.843 0.000) 6.774 3.937 ( -4.265 0.547 0.000) 4.300 3.937 ( 4.265 0.547 0.000) 4.300 4.018 ( -2.359 -0.788 0.000) 2.487 4.018 ( 2.359 -0.788 0.000) 2.487 4.116 ( -4.904 0.640 0.000) 4.946 4.116 ( 4.904 0.640 0.000) 4.946 4.137 ( -2.448 -1.727 0.000) 2.996 4.137 ( 2.448 -1.727 0.000) 2.996 4.188 ( -2.590 -1.982 0.000) 3.261 4.188 ( 2.590 -1.982 0.000) 3.261 4.287 ( -2.388 1.588 0.000) 2.867 4.287 ( 2.388 1.588 0.000) 2.867 4.321 ( -1.952 -2.447 0.000) 3.130 4.321 ( 1.952 -2.447 0.000) 3.130 4.339 ( -1.021 -5.427 0.000) 5.523 4.339 ( 1.021 -5.427 0.000) 5.523 4.445 ( -1.814 -4.228 0.000) 4.601 4.445 ( 1.814 -4.228 0.000) 4.601 4.486 ( -1.111 -7.526 0.000) 7.608 4.486 ( 1.111 -7.526 0.000) 7.608 4.608 ( -3.812 -2.048 0.000) 4.327 4.608 ( 3.812 -2.048 0.000) 4.327 4.666 ( -4.731 -3.284 0.000) 5.759 4.666 ( 4.731 -3.284 0.000) 5.759 4.760 ( -3.119 0.861 0.000) 3.236 4.760 ( 3.119 0.861 0.000) 3.236 4.825 ( -1.147 -5.510 0.000) 5.628 4.825 ( 1.147 -5.510 0.000) 5.628 4.913 ( -1.442 -0.691 0.000) 1.599 4.913 ( 1.442 -0.691 0.000) 1.599 5.023 ( -2.461 5.713 0.000) 6.221 5.023 ( 2.461 5.713 0.000) 6.221 5.105 ( -2.238 2.830 0.000) 3.608 5.105 ( 2.238 2.830 0.000) 3.608 5.196 ( -4.841 1.227 0.000) 4.994 5.196 ( 4.841 1.227 0.000) 4.994 5.301 ( -5.049 2.921 0.000) 5.833 5.301 ( 5.049 2.921 0.000) 5.833 5.358 ( -3.483 1.916 0.000) 3.975 5.358 ( 3.483 1.916 0.000) 3.975 5.459 ( -2.973 -0.990 0.000) 3.134 5.459 ( 2.973 -0.990 0.000) 3.134 5.522 ( -1.081 -3.467 0.000) 3.632 5.522 ( 1.081 -3.467 0.000) 3.632 5.691 ( -2.990 -4.746 0.000) 5.610 5.691 ( 2.990 -4.746 0.000) 5.610 5.754 ( -2.354 0.271 0.000) 2.369 5.754 ( 2.354 0.271 0.000) 2.369 5.819 ( -1.345 -0.848 0.000) 1.590 5.819 ( 1.345 -0.848 0.000) 1.590 6.097 ( -1.444 5.872 0.000) 6.047 6.097 ( 1.444 5.872 0.000) 6.047 6.185 ( -1.750 0.587 0.000) 1.845 6.185 ( 1.750 0.587 0.000) 1.845 6.345 ( -5.427 2.978 0.000) 6.191 6.345 ( 5.427 2.978 0.000) 6.191 6.627 ( -5.772 -8.571 0.000) 10.333 6.627 ( 5.772 -8.571 0.000) 10.333 7.113 ( -1.223 2.656 0.000) 2.924 7.113 ( 1.223 2.656 0.000) 2.924 7.245 ( -2.294 3.595 0.000) 4.264 7.245 ( 2.294 3.595 0.000) 4.264 7.337 ( -2.065 -1.749 0.000) 2.706 7.337 ( 2.065 -1.749 0.000) 2.706 7.454 ( -4.275 1.724 0.000) 4.610 7.454 ( 4.275 1.724 0.000) 4.610 7.720 ( -8.288 -2.235 0.000) 8.585 7.720 ( 8.288 -2.235 0.000) 8.585 8.003 ( -2.976 -8.315 0.000) 8.832 8.003 ( 2.976 -8.315 0.000) 8.832 8.442 ( -0.849 0.955 0.000) 1.278 8.442 ( 0.849 0.955 0.000) 1.278 8.620 ( -1.269 2.249 0.000) 2.582 8.620 ( 1.269 2.249 0.000) 2.582 17.830 ( -4.122 1.796 0.000) 4.497 17.830 ( 4.122 1.796 0.000) 4.497 17.924 ( -1.571 -1.395 0.000) 2.101 17.924 ( 1.571 -1.395 0.000) 2.101 18.001 ( -1.931 0.383 0.000) 1.968 18.001 ( 1.931 0.383 0.000) 1.968 18.067 ( -1.122 -2.821 0.000) 3.036 18.067 ( 1.122 -2.821 0.000) 3.036 18.706 ( -1.030 -0.075 0.000) 1.033 18.706 ( 1.030 -0.075 0.000) 1.033 18.748 ( -1.387 -1.420 0.000) 1.985 18.748 ( 1.387 -1.420 0.000) 1.985 19.130 ( -4.557 8.588 0.000) 9.723 19.130 ( 4.557 8.588 0.000) 9.723 19.395 ( -9.530 -4.112 0.000) 10.379 19.395 ( 9.530 -4.112 0.000) 10.379 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 0.000 0.000 0.000) 0.000 0.397 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 1.554 ( -0.000 -0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 2.078 ( -0.000 -0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.117 ( -0.001 -0.001 0.000) 0.001 2.117 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.001 0.001 0.000) 0.001 2.401 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.515 ( -0.000 -0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.622 ( -0.000 -0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.127 ( -0.000 -0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.140 ( -0.000 -0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.171 ( -0.000 -0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.682 ( -0.000 -0.000 0.000) 0.000 3.682 ( -0.000 -0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.841 ( -0.000 -0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 3.989 ( -0.000 -0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.230 ( -0.000 -0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.341 ( -0.000 -0.000 0.000) 0.000 4.341 ( -0.000 -0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.169 ( -0.000 -0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 5.401 ( -0.000 -0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 5.407 ( -0.000 -0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.628 ( -0.000 -0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.759 ( -0.000 -0.000 0.000) 0.000 5.759 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.179 ( -0.000 -0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 6.508 ( 0.000 0.000 0.000) 0.000 6.508 ( 0.000 0.000 0.000) 0.000 7.143 ( 0.000 0.000 0.000) 0.000 7.143 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.318 ( 0.000 0.000 0.000) 0.000 7.318 ( 0.000 0.000 0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.672 ( 0.000 0.000 0.000) 0.000 7.672 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.642 ( 0.000 0.000 0.000) 0.000 8.642 ( 0.000 0.000 0.000) 0.000 17.862 ( -0.000 -0.000 0.000) 0.000 17.862 ( 0.000 0.000 0.000) 0.000 17.890 ( 0.000 0.000 0.000) 0.000 17.890 ( 0.000 0.000 0.000) 0.000 18.017 ( 0.000 0.000 0.000) 0.000 18.017 ( 0.000 0.000 0.000) 0.000 18.033 ( 0.000 0.000 0.000) 0.000 18.033 ( 0.000 0.000 0.000) 0.000 18.714 ( 0.000 0.000 0.000) 0.000 18.714 ( 0.000 0.000 0.000) 0.000 18.725 ( -0.000 -0.000 0.000) 0.000 18.725 ( 0.000 0.000 0.000) 0.000 19.283 ( 0.000 0.000 0.000) 0.000 19.283 ( 0.000 0.000 0.000) 0.000 19.286 ( -0.000 -0.000 0.000) 0.000 19.286 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 0.000 20.904) 20.904 0.415 ( 0.000 0.000 21.102) 21.102 0.742 ( 0.000 0.000 37.445) 37.445 1.111 ( 0.000 0.000 -15.593) 15.593 1.209 ( -0.000 -0.000 -18.338) 18.338 1.632 ( -0.000 -0.000 2.075) 2.075 1.746 ( -0.000 0.000 -4.441) 4.441 1.839 ( 0.000 0.000 11.799) 11.799 1.847 ( 0.000 0.000 -5.601) 5.601 1.931 ( -0.000 -0.000 0.812) 0.812 1.979 ( -0.000 0.000 -4.368) 4.368 2.027 ( 0.000 0.000 1.231) 1.231 2.124 ( -0.000 0.000 -3.237) 3.237 2.148 ( 0.000 0.000 9.068) 9.068 2.207 ( 0.000 0.000 6.789) 6.789 2.209 ( -0.000 -0.000 0.855) 0.855 2.306 ( 0.000 0.000 1.781) 1.781 2.329 ( 0.000 0.000 -21.870) 21.870 2.377 ( 0.000 0.000 -4.356) 4.356 2.379 ( 0.000 0.000 1.339) 1.339 2.384 ( -0.000 0.000 1.372) 1.372 2.425 ( 0.000 0.000 -1.814) 1.814 2.500 ( -0.000 0.000 8.513) 8.513 2.560 ( -0.000 0.000 0.545) 0.545 2.686 ( 0.000 0.000 -8.021) 8.021 2.712 ( -0.000 -0.000 1.523) 1.523 2.717 ( 0.000 0.000 -2.060) 2.060 2.730 ( 0.000 0.000 0.823) 0.823 2.766 ( 0.000 0.000 -3.531) 3.531 2.833 ( -0.000 0.000 1.645) 1.645 2.844 ( -0.000 0.000 -1.866) 1.866 2.862 ( 0.000 0.000 8.553) 8.553 2.871 ( -0.000 0.000 3.472) 3.472 2.932 ( 0.000 0.000 -5.573) 5.573 3.052 ( 0.000 0.000 -1.380) 1.380 3.098 ( -0.000 -0.000 -4.550) 4.550 3.105 ( 0.000 0.000 -2.184) 2.184 3.163 ( 0.000 0.000 7.063) 7.063 3.164 ( -0.000 0.000 -4.160) 4.160 3.223 ( 0.000 0.000 13.362) 13.362 3.273 ( 0.000 0.000 1.303) 1.303 3.342 ( -0.000 -0.000 3.203) 3.203 3.366 ( 0.000 0.000 0.836) 0.836 3.384 ( 0.000 0.000 -3.584) 3.584 3.487 ( 0.000 0.000 6.276) 6.276 3.531 ( 0.000 0.000 1.330) 1.330 3.557 ( 0.000 0.000 6.641) 6.641 3.644 ( 0.000 0.000 -12.147) 12.147 3.652 ( 0.000 0.000 -3.705) 3.705 3.659 ( 0.000 0.000 2.006) 2.006 3.701 ( 0.000 0.000 -1.133) 1.133 3.760 ( -0.000 0.000 0.143) 0.143 3.795 ( 0.000 -0.000 -2.208) 2.208 3.871 ( 0.000 -0.000 -4.206) 4.206 3.917 ( -0.000 0.000 -4.541) 4.541 3.923 ( 0.000 0.000 -5.252) 5.252 3.934 ( 0.000 0.000 0.203) 0.203 3.939 ( 0.000 0.000 -2.519) 2.519 3.954 ( 0.000 0.000 1.261) 1.261 4.029 ( 0.000 0.000 0.103) 0.103 4.032 ( 0.000 0.000 4.367) 4.367 4.179 ( -0.000 -0.000 6.992) 6.992 4.323 ( 0.000 0.000 7.898) 7.898 4.352 ( -0.000 -0.000 -10.195) 10.195 4.384 ( -0.000 -0.000 -0.453) 0.453 4.421 ( 0.000 0.000 5.970) 5.970 4.443 ( 0.000 0.000 -0.220) 0.220 4.478 ( -0.000 0.000 -1.150) 1.150 4.538 ( -0.000 0.000 -2.535) 2.535 4.558 ( 0.000 0.000 -4.532) 4.532 4.569 ( 0.000 0.000 -7.908) 7.908 4.576 ( -0.000 0.000 -0.565) 0.565 4.590 ( -0.000 0.000 -2.756) 2.756 4.594 ( 0.000 0.000 -0.745) 0.745 4.627 ( 0.000 0.000 -3.081) 3.081 4.645 ( 0.000 0.000 0.618) 0.618 4.697 ( -0.000 -0.000 -0.946) 0.946 4.713 ( 0.000 0.000 -2.652) 2.652 4.764 ( -0.000 0.000 6.029) 6.029 4.810 ( 0.000 0.000 4.569) 4.569 4.858 ( 0.000 0.000 5.464) 5.464 4.906 ( -0.000 0.000 0.042) 0.042 4.944 ( 0.000 0.000 1.748) 1.748 4.963 ( 0.000 0.000 3.716) 3.716 5.059 ( 0.000 0.000 1.699) 1.699 5.109 ( -0.000 -0.000 -0.252) 0.252 5.118 ( -0.000 0.000 -0.928) 0.928 5.185 ( 0.000 0.000 -0.494) 0.494 5.235 ( -0.000 0.000 -1.542) 1.542 5.242 ( -0.000 -0.000 0.774) 0.774 5.246 ( -0.000 0.000 3.020) 3.020 5.279 ( 0.000 0.000 -0.186) 0.186 5.406 ( -0.000 -0.000 2.602) 2.602 5.479 ( 0.000 0.000 -1.109) 1.109 5.492 ( 0.000 0.000 5.319) 5.319 5.512 ( -0.000 0.000 -0.115) 0.115 5.526 ( -0.000 0.000 -2.186) 2.186 5.536 ( -0.000 -0.000 -0.040) 0.040 5.583 ( -0.000 0.000 -0.796) 0.796 5.593 ( 0.000 0.000 -0.059) 0.059 5.621 ( -0.000 0.000 0.957) 0.957 5.789 ( 0.000 0.000 1.847) 1.847 5.790 ( -0.000 0.000 -6.030) 6.030 5.879 ( -0.000 0.000 -1.408) 1.408 6.095 ( -0.000 -0.000 -0.682) 0.682 6.119 ( 0.000 0.000 -1.191) 1.191 6.119 ( 0.000 0.000 0.028) 0.028 6.126 ( -0.000 0.000 -0.335) 0.335 6.180 ( 0.000 0.000 1.928) 1.928 6.336 ( -0.000 -0.000 -8.254) 8.254 6.746 ( 0.000 0.000 8.388) 8.388 6.894 ( -0.000 0.000 -1.417) 1.417 7.037 ( -0.000 0.000 1.362) 1.362 7.119 ( 0.000 0.000 7.389) 7.389 7.131 ( 0.000 0.000 -2.558) 2.558 7.443 ( 0.000 0.000 -5.812) 5.812 7.649 ( 0.000 0.000 3.160) 3.160 7.684 ( -0.000 -0.000 -0.562) 0.562 7.696 ( -0.000 0.000 2.918) 2.918 7.707 ( -0.000 -0.000 0.600) 0.600 7.723 ( 0.000 0.000 -0.190) 0.190 7.975 ( -0.000 0.000 -8.374) 8.374 8.250 ( -0.000 0.000 5.583) 5.583 8.302 ( 0.000 0.000 0.155) 0.155 8.317 ( 0.000 0.000 0.191) 0.191 8.328 ( 0.000 0.000 -0.105) 0.105 8.329 ( 0.000 0.000 -0.278) 0.278 8.418 ( 0.000 0.000 -2.193) 2.193 17.616 ( 0.000 0.000 1.544) 1.544 17.726 ( 0.000 0.000 -4.069) 4.069 17.892 ( 0.000 0.000 4.033) 4.033 17.975 ( 0.000 0.000 -0.347) 0.347 18.107 ( 0.000 0.000 1.585) 1.585 18.187 ( 0.000 0.000 -1.783) 1.783 18.189 ( 0.000 0.000 -0.366) 0.366 18.202 ( 0.000 0.000 -0.759) 0.759 18.705 ( 0.000 0.000 0.248) 0.248 18.721 ( 0.000 0.000 -0.493) 0.493 18.732 ( -0.000 0.000 0.115) 0.115 18.734 ( 0.000 0.000 0.122) 0.122 18.832 ( 0.000 0.000 -0.136) 0.136 18.836 ( 0.000 0.000 -0.198) 0.198 18.851 ( 0.000 0.000 0.806) 0.806 18.879 ( 0.000 0.000 -0.479) 0.479 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 12.454 0.000 15.063) 19.545 0.594 ( 15.581 0.000 13.990) 20.940 1.066 ( 19.633 0.000 13.528) 23.842 1.132 ( 5.587 0.000 -9.799) 11.279 1.257 ( 7.655 0.000 -8.966) 11.789 1.539 ( -6.537 0.000 2.125) 6.873 1.663 ( -6.796 0.000 -5.248) 8.586 1.755 ( -7.314 0.000 2.213) 7.642 1.811 ( -8.602 0.000 0.566) 8.620 1.879 ( -0.719 0.000 2.082) 2.203 1.963 ( -5.597 0.000 2.831) 6.272 2.052 ( -3.889 0.000 -3.417) 5.177 2.082 ( 4.537 0.000 -2.584) 5.221 2.148 ( -2.906 0.000 9.372) 9.812 2.186 ( -2.703 0.000 0.733) 2.801 2.212 ( -2.032 0.000 2.745) 3.415 2.268 ( -1.872 0.000 1.737) 2.553 2.333 ( 1.776 0.000 -2.149) 2.788 2.366 ( 3.970 0.000 0.513) 4.003 2.380 ( -0.339 0.000 -1.216) 1.262 2.459 ( 6.384 0.000 -11.639) 13.275 2.495 ( 2.211 0.000 -1.102) 2.470 2.539 ( 2.560 0.000 -1.419) 2.927 2.610 ( 5.216 0.000 2.500) 5.785 2.657 ( -1.116 0.000 -1.815) 2.131 2.691 ( -2.184 0.000 2.170) 3.079 2.704 ( -1.610 0.000 -4.693) 4.962 2.791 ( 4.428 0.000 1.249) 4.601 2.806 ( 2.908 0.000 -1.760) 3.399 2.828 ( 1.428 0.000 1.136) 1.825 2.874 ( 4.008 0.000 1.946) 4.455 2.898 ( 4.164 0.000 -1.012) 4.285 2.942 ( 6.931 0.000 -0.016) 6.931 2.984 ( 0.752 0.000 -2.004) 2.141 3.036 ( 1.890 0.000 -0.519) 1.960 3.057 ( -4.390 0.000 2.642) 5.124 3.073 ( -1.093 0.000 0.750) 1.325 3.136 ( 1.795 0.000 -0.814) 1.971 3.228 ( 4.152 0.000 -0.003) 4.152 3.264 ( 1.139 0.000 1.877) 2.195 3.293 ( 5.089 0.000 5.318) 7.360 3.338 ( 0.211 0.000 -0.278) 0.349 3.369 ( 0.913 0.000 1.358) 1.636 3.445 ( 5.183 0.000 -1.046) 5.288 3.483 ( 0.617 0.000 5.040) 5.078 3.524 ( -3.703 0.000 -4.380) 5.735 3.580 ( -0.791 0.000 -0.650) 1.024 3.600 ( -0.050 0.000 -0.530) 0.532 3.620 ( -0.481 0.000 1.742) 1.807 3.710 ( -0.371 0.000 -0.239) 0.442 3.716 ( 1.071 0.000 -0.213) 1.092 3.730 ( -2.084 0.000 2.752) 3.452 3.794 ( -1.136 0.000 -2.516) 2.761 3.861 ( -0.963 0.000 -1.860) 2.095 3.892 ( -2.176 0.000 0.266) 2.192 3.909 ( -0.250 0.000 -5.726) 5.732 3.932 ( 0.709 0.000 -2.935) 3.019 3.960 ( 2.666 0.000 -1.194) 2.921 3.983 ( 2.747 0.000 -2.466) 3.691 4.043 ( 4.075 0.000 0.258) 4.083 4.121 ( 0.459 0.000 6.867) 6.882 4.175 ( 1.466 0.000 2.943) 3.288 4.216 ( -6.642 0.000 4.277) 7.900 4.275 ( -3.097 0.000 4.050) 5.098 4.344 ( -3.505 0.000 -0.429) 3.531 4.382 ( -2.900 0.000 1.414) 3.226 4.436 ( 0.205 0.000 -6.896) 6.899 4.463 ( 1.068 0.000 -2.410) 2.636 4.481 ( -0.558 0.000 -2.341) 2.407 4.526 ( 0.098 0.000 0.327) 0.342 4.535 ( -2.080 0.000 -3.877) 4.400 4.586 ( 0.602 0.000 0.474) 0.766 4.617 ( 0.306 0.000 -1.498) 1.529 4.638 ( 3.046 0.000 -0.669) 3.119 4.651 ( -1.358 0.000 -1.102) 1.749 4.667 ( -0.032 0.000 -0.834) 0.834 4.696 ( -1.844 0.000 1.950) 2.684 4.747 ( 1.502 0.000 -0.384) 1.550 4.774 ( -1.889 0.000 4.721) 5.085 4.790 ( 1.623 0.000 2.559) 3.030 4.866 ( 0.447 0.000 3.823) 3.849 4.916 ( -0.875 0.000 0.839) 1.212 4.961 ( -0.368 0.000 1.880) 1.916 4.988 ( -2.510 0.000 -0.765) 2.624 5.001 ( 3.503 0.000 -3.633) 5.046 5.033 ( -4.694 0.000 1.207) 4.846 5.161 ( -3.275 0.000 -0.133) 3.278 5.169 ( -3.645 0.000 2.952) 4.690 5.213 ( 0.553 0.000 -0.084) 0.560 5.249 ( -0.202 0.000 3.040) 3.046 5.279 ( 4.884 0.000 0.047) 4.884 5.310 ( -0.876 0.000 0.908) 1.262 5.381 ( -2.572 0.000 -0.903) 2.726 5.399 ( -1.124 0.000 -1.866) 2.178 5.480 ( -2.162 0.000 0.823) 2.313 5.509 ( -0.067 0.000 -1.052) 1.054 5.517 ( 1.063 0.000 1.115) 1.540 5.539 ( 1.058 0.000 -0.650) 1.242 5.590 ( 1.050 0.000 1.009) 1.456 5.647 ( 2.700 0.000 -0.613) 2.769 5.673 ( 1.892 0.000 1.236) 2.261 5.724 ( -1.502 0.000 1.582) 2.181 5.850 ( 1.898 0.000 -3.027) 3.573 5.868 ( -0.702 0.000 -1.132) 1.332 6.080 ( -1.609 0.000 -0.338) 1.644 6.106 ( -2.005 0.000 0.156) 2.011 6.141 ( -0.130 0.000 -1.245) 1.251 6.155 ( 2.605 0.000 -1.078) 2.819 6.177 ( -0.007 0.000 -0.589) 0.589 6.329 ( -0.908 0.000 -8.455) 8.503 6.739 ( -0.386 0.000 8.416) 8.425 6.899 ( 0.222 0.000 -1.528) 1.544 7.046 ( 0.877 0.000 1.311) 1.577 7.116 ( 0.155 0.000 5.153) 5.156 7.143 ( 1.302 0.000 -1.712) 2.151 7.291 ( -15.332 0.000 12.856) 20.008 7.415 ( -5.465 0.000 -1.870) 5.776 7.557 ( -9.533 0.000 -1.169) 9.605 7.615 ( -6.138 0.000 5.359) 8.148 7.710 ( 0.980 0.000 0.148) 0.991 7.719 ( 0.549 0.000 0.078) 0.554 7.914 ( -8.074 0.000 -7.011) 10.693 8.264 ( 3.107 0.000 3.239) 4.488 8.307 ( -0.658 0.000 -0.167) 0.679 8.316 ( 0.246 0.000 0.918) 0.951 8.353 ( 2.734 0.000 -0.197) 2.741 8.379 ( 3.902 0.000 0.864) 3.996 8.521 ( 2.459 0.000 -5.459) 5.988 17.640 ( 2.383 0.000 1.532) 2.833 17.749 ( 1.950 0.000 -4.021) 4.469 17.908 ( 1.278 0.000 3.752) 3.964 17.985 ( 0.989 0.000 -0.403) 1.068 18.088 ( -1.977 0.000 0.443) 2.026 18.135 ( -4.217 0.000 -1.300) 4.413 18.159 ( -2.135 0.000 0.050) 2.135 18.185 ( -0.723 0.000 -1.005) 1.238 18.723 ( 1.159 0.000 0.145) 1.168 18.731 ( 0.714 0.000 -0.179) 0.737 18.755 ( 2.127 0.000 0.249) 2.141 18.767 ( 3.042 0.000 -0.280) 3.055 18.834 ( -0.659 0.000 0.426) 0.784 18.850 ( -0.272 0.000 -0.255) 0.372 18.992 ( 11.171 0.000 1.397) 11.258 19.343 ( 21.288 0.000 -25.514) 33.229 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 15.197 0.000 8.309) 17.320 0.924 ( 17.297 0.000 7.571) 18.882 1.133 ( 0.202 0.000 -3.523) 3.528 1.258 ( 1.974 0.000 -5.395) 5.745 1.463 ( -0.176 0.000 -3.785) 3.789 1.497 ( -2.473 0.000 -2.714) 3.672 1.543 ( -5.693 0.000 1.828) 5.979 1.619 ( -5.991 0.000 -0.860) 6.053 1.707 ( -7.719 0.000 3.050) 8.300 1.800 ( 5.142 0.000 3.265) 6.091 1.890 ( -2.926 0.000 -0.107) 2.928 1.947 ( -2.168 0.000 1.946) 2.913 2.048 ( -3.287 0.000 4.713) 5.746 2.093 ( -2.665 0.000 1.566) 3.091 2.154 ( -0.908 0.000 -0.667) 1.127 2.187 ( -1.865 0.000 1.532) 2.413 2.313 ( 1.096 0.000 -0.415) 1.172 2.332 ( -0.551 0.000 2.525) 2.585 2.361 ( 4.038 0.000 1.763) 4.406 2.430 ( -2.355 0.000 -0.604) 2.432 2.478 ( 0.572 0.000 5.314) 5.344 2.563 ( -3.872 0.000 0.124) 3.874 2.586 ( 6.795 0.000 -4.937) 8.399 2.630 ( 3.636 0.000 2.169) 4.234 2.673 ( 1.525 0.000 2.550) 2.971 2.742 ( 1.818 0.000 0.453) 1.874 2.776 ( 4.262 0.000 -0.453) 4.286 2.842 ( 1.358 0.000 -2.931) 3.230 2.861 ( 0.419 0.000 -2.020) 2.063 2.892 ( 6.098 0.000 -3.345) 6.955 2.947 ( 1.684 0.000 -2.806) 3.272 2.969 ( 6.914 0.000 -4.414) 8.202 2.999 ( 4.800 0.000 -0.651) 4.844 3.043 ( 5.322 0.000 -1.342) 5.488 3.065 ( 2.520 0.000 -1.166) 2.777 3.091 ( 2.011 0.000 0.470) 2.066 3.141 ( 4.224 0.000 -2.622) 4.971 3.195 ( 4.969 0.000 3.806) 6.259 3.257 ( -1.232 0.000 -4.659) 4.819 3.325 ( -0.576 0.000 -1.695) 1.790 3.344 ( -0.317 0.000 2.103) 2.126 3.370 ( 1.886 0.000 -0.308) 1.911 3.409 ( 2.976 0.000 0.897) 3.108 3.446 ( 0.277 0.000 -1.954) 1.974 3.497 ( -0.293 0.000 1.234) 1.268 3.511 ( -2.369 0.000 -0.749) 2.485 3.543 ( 1.338 0.000 -1.525) 2.029 3.578 ( -1.922 0.000 2.757) 3.361 3.635 ( -1.217 0.000 0.281) 1.249 3.677 ( -1.430 0.000 0.507) 1.517 3.717 ( 1.268 0.000 6.332) 6.457 3.756 ( 3.063 0.000 -1.098) 3.254 3.805 ( 0.763 0.000 1.524) 1.704 3.810 ( -0.345 0.000 -2.367) 2.392 3.857 ( -1.798 0.000 -0.006) 1.798 3.900 ( -2.221 0.000 1.331) 2.590 3.924 ( -1.585 0.000 0.027) 1.585 3.992 ( 2.487 0.000 0.567) 2.551 4.022 ( -2.202 0.000 -1.271) 2.542 4.073 ( 0.910 0.000 0.228) 0.938 4.121 ( -1.645 0.000 1.711) 2.374 4.180 ( 4.771 0.000 -0.959) 4.866 4.200 ( 0.055 0.000 2.518) 2.519 4.246 ( -0.723 0.000 0.073) 0.727 4.285 ( -5.487 0.000 -2.171) 5.901 4.343 ( -1.183 0.000 -2.287) 2.575 4.412 ( -2.928 0.000 -5.408) 6.150 4.417 ( -4.614 0.000 -0.145) 4.616 4.446 ( -0.647 0.000 -2.241) 2.332 4.511 ( -0.832 0.000 0.620) 1.038 4.550 ( 3.521 0.000 -3.277) 4.810 4.590 ( 1.353 0.000 1.010) 1.688 4.613 ( -1.234 0.000 1.414) 1.876 4.643 ( 3.077 0.000 -2.676) 4.077 4.668 ( 0.564 0.000 -0.679) 0.883 4.698 ( 1.855 0.000 0.308) 1.880 4.715 ( 1.272 0.000 -0.118) 1.277 4.766 ( 1.828 0.000 2.667) 3.233 4.772 ( 1.131 0.000 1.226) 1.668 4.838 ( -0.089 0.000 0.345) 0.356 4.865 ( -2.919 0.000 1.473) 3.270 4.899 ( -1.254 0.000 0.944) 1.569 4.918 ( 1.788 0.000 2.420) 3.009 4.951 ( -4.188 0.000 0.068) 4.189 4.978 ( -0.445 0.000 1.883) 1.935 5.017 ( -0.437 0.000 1.578) 1.637 5.064 ( -5.432 0.000 3.507) 6.466 5.139 ( 0.769 0.000 0.705) 1.044 5.189 ( -1.753 0.000 -0.442) 1.808 5.196 ( -2.052 0.000 2.974) 3.613 5.244 ( -4.312 0.000 -0.543) 4.346 5.312 ( -3.870 0.000 -1.745) 4.246 5.406 ( 5.195 0.000 0.046) 5.195 5.430 ( 0.069 0.000 0.887) 0.889 5.444 ( -1.118 0.000 -0.338) 1.168 5.498 ( 1.200 0.000 -1.109) 1.634 5.531 ( -2.457 0.000 0.279) 2.472 5.552 ( -0.403 0.000 -0.352) 0.535 5.611 ( 4.416 0.000 0.521) 4.447 5.693 ( 2.961 0.000 -0.559) 3.013 5.706 ( 3.884 0.000 1.328) 4.105 5.793 ( 4.419 0.000 0.036) 4.419 5.842 ( -1.732 0.000 -0.808) 1.911 5.859 ( -1.122 0.000 0.183) 1.137 6.003 ( -5.953 0.000 0.277) 5.960 6.021 ( -7.090 0.000 -0.446) 7.104 6.135 ( -0.304 0.000 0.390) 0.495 6.156 ( -0.836 0.000 1.082) 1.367 6.222 ( 3.529 0.000 -1.462) 3.820 6.313 ( -0.765 0.000 -6.723) 6.767 6.754 ( 2.428 0.000 5.450) 5.967 6.888 ( -1.759 0.000 -1.460) 2.286 7.066 ( 1.089 0.000 1.319) 1.710 7.132 ( -0.593 0.000 4.774) 4.811 7.139 ( -0.523 0.000 4.225) 4.258 7.179 ( 1.742 0.000 -0.134) 1.747 7.339 ( -1.462 0.000 -3.310) 3.618 7.368 ( -7.959 0.000 -2.935) 8.483 7.486 ( -6.437 0.000 4.844) 8.056 7.698 ( -10.795 0.000 -4.380) 11.650 7.730 ( 0.666 0.000 0.217) 0.700 7.737 ( -0.641 0.000 -0.170) 0.663 8.279 ( -0.614 0.000 -0.239) 0.659 8.287 ( -1.141 0.000 -0.403) 1.210 8.376 ( 3.804 0.000 3.180) 4.958 8.404 ( 2.049 0.000 0.782) 2.193 8.447 ( 3.202 0.000 -0.552) 3.249 8.529 ( -0.765 0.000 -3.043) 3.137 17.706 ( 4.296 0.000 1.277) 4.482 17.795 ( 2.461 0.000 -3.261) 4.085 17.927 ( -0.241 0.000 3.116) 3.125 17.993 ( 0.158 0.000 0.534) 0.557 17.996 ( -5.598 0.000 -0.106) 5.599 18.070 ( -2.993 0.000 -1.788) 3.487 18.161 ( 1.878 0.000 0.768) 2.029 18.187 ( 0.660 0.000 -0.387) 0.765 18.747 ( 1.339 0.000 0.073) 1.341 18.750 ( 1.288 0.000 -0.079) 1.290 18.787 ( 0.443 0.000 0.320) 0.547 18.803 ( -0.671 0.000 -0.401) 0.782 18.837 ( 1.807 0.000 0.401) 1.851 18.847 ( 0.503 0.000 -0.110) 0.515 19.220 ( 11.100 0.000 1.236) 11.168 19.501 ( -0.938 0.000 -12.994) 13.028 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -6.670 0.000 1.100) 6.761 1.055 ( 6.670 0.000 1.100) 6.761 1.276 ( -15.154 0.000 5.116) 15.994 1.276 ( 15.154 0.000 5.116) 15.994 1.335 ( -7.957 0.000 0.584) 7.979 1.335 ( 7.957 0.000 0.584) 7.979 1.548 ( -1.444 0.000 -2.657) 3.024 1.548 ( 1.444 0.000 -2.657) 3.024 1.699 ( -6.908 0.000 -3.377) 7.689 1.699 ( 6.908 0.000 -3.377) 7.689 1.907 ( -1.200 0.000 -1.262) 1.742 1.907 ( 1.200 0.000 -1.262) 1.742 2.085 ( -1.480 0.000 2.601) 2.992 2.085 ( 1.480 0.000 2.601) 2.992 2.132 ( -1.626 0.000 0.384) 1.671 2.132 ( 1.626 0.000 0.384) 1.671 2.314 ( -0.814 0.000 1.980) 2.141 2.314 ( 0.814 0.000 1.980) 2.141 2.451 ( -3.343 0.000 2.425) 4.130 2.451 ( 3.343 0.000 2.425) 4.130 2.497 ( -0.307 0.000 6.229) 6.237 2.497 ( 0.307 0.000 6.229) 6.237 2.656 ( -1.730 0.000 -1.026) 2.011 2.656 ( 1.730 0.000 -1.026) 2.011 2.720 ( -2.280 0.000 2.214) 3.178 2.720 ( 2.280 0.000 2.214) 3.178 2.850 ( -0.858 0.000 -1.084) 1.382 2.850 ( 0.858 0.000 -1.084) 1.382 2.919 ( -9.428 0.000 -4.115) 10.287 2.919 ( 9.428 0.000 -4.115) 10.287 2.995 ( -3.567 0.000 -0.897) 3.678 2.995 ( 3.567 0.000 -0.897) 3.678 3.077 ( -2.333 0.000 0.968) 2.526 3.077 ( 2.333 0.000 0.968) 2.526 3.114 ( -2.763 0.000 -1.265) 3.039 3.114 ( 2.763 0.000 -1.265) 3.039 3.206 ( -6.665 0.000 -6.521) 9.325 3.206 ( 6.665 0.000 -6.521) 9.325 3.286 ( -3.342 0.000 -2.196) 3.999 3.286 ( 3.342 0.000 -2.196) 3.999 3.350 ( -4.051 0.000 0.459) 4.077 3.350 ( 4.051 0.000 0.459) 4.077 3.438 ( -3.575 0.000 -0.457) 3.604 3.438 ( 3.575 0.000 -0.457) 3.604 3.516 ( -2.903 0.000 -0.080) 2.904 3.516 ( 2.903 0.000 -0.080) 2.904 3.566 ( -4.248 0.000 0.281) 4.257 3.566 ( 4.248 0.000 0.281) 4.257 3.598 ( -0.736 0.000 -1.815) 1.958 3.598 ( 0.736 0.000 -1.815) 1.958 3.769 ( -2.549 0.000 3.310) 4.177 3.769 ( 2.549 0.000 3.310) 4.177 3.811 ( -2.936 0.000 2.198) 3.668 3.811 ( 2.936 0.000 2.198) 3.668 3.882 ( -1.175 0.000 1.106) 1.613 3.882 ( 1.175 0.000 1.106) 1.613 3.917 ( -4.644 0.000 1.259) 4.812 3.917 ( 4.644 0.000 1.259) 4.812 4.107 ( -3.665 0.000 -2.581) 4.483 4.107 ( 3.665 0.000 -2.581) 4.483 4.129 ( -5.290 0.000 -0.308) 5.299 4.129 ( 5.290 0.000 -0.308) 5.299 4.204 ( -4.133 0.000 -1.887) 4.543 4.204 ( 4.133 0.000 -1.887) 4.543 4.280 ( -2.956 0.000 1.636) 3.379 4.280 ( 2.956 0.000 1.636) 3.379 4.358 ( -2.416 0.000 -0.127) 2.419 4.358 ( 2.416 0.000 -0.127) 2.419 4.502 ( -1.897 0.000 -2.784) 3.369 4.502 ( 1.897 0.000 -2.784) 3.369 4.601 ( -1.488 0.000 0.649) 1.624 4.601 ( 1.488 0.000 0.649) 1.624 4.643 ( -2.798 0.000 -2.348) 3.653 4.643 ( 2.798 0.000 -2.348) 3.653 4.708 ( -0.847 0.000 -1.794) 1.984 4.708 ( 0.847 0.000 -1.794) 1.984 4.743 ( -5.751 0.000 -1.335) 5.904 4.743 ( 5.751 0.000 -1.335) 5.904 4.793 ( -2.185 0.000 3.132) 3.819 4.793 ( 2.185 0.000 3.132) 3.819 4.870 ( -2.794 0.000 0.565) 2.851 4.870 ( 2.794 0.000 0.565) 2.851 4.900 ( -1.301 0.000 4.209) 4.405 4.900 ( 1.301 0.000 4.209) 4.405 4.990 ( -2.525 0.000 -0.467) 2.568 4.990 ( 2.525 0.000 -0.467) 2.568 5.105 ( -6.179 0.000 1.387) 6.332 5.105 ( 6.179 0.000 1.387) 6.332 5.174 ( -1.234 0.000 3.163) 3.395 5.174 ( 1.234 0.000 3.163) 3.395 5.229 ( -3.627 0.000 -1.368) 3.877 5.229 ( 3.627 0.000 -1.368) 3.877 5.420 ( -0.355 0.000 0.879) 0.948 5.420 ( 0.355 0.000 0.879) 0.948 5.485 ( -2.390 0.000 1.649) 2.904 5.485 ( 2.390 0.000 1.649) 2.904 5.532 ( -1.526 0.000 -1.371) 2.051 5.532 ( 1.526 0.000 -1.371) 2.051 5.721 ( -4.254 0.000 -0.081) 4.255 5.721 ( 4.254 0.000 -0.081) 4.255 5.775 ( -4.399 0.000 -1.518) 4.653 5.775 ( 4.399 0.000 -1.518) 4.653 5.867 ( -2.802 0.000 0.591) 2.863 5.867 ( 2.802 0.000 0.591) 2.863 5.896 ( -2.281 0.000 0.497) 2.334 5.896 ( 2.281 0.000 0.497) 2.334 6.142 ( -0.799 0.000 1.150) 1.400 6.142 ( 0.799 0.000 1.150) 1.400 6.282 ( -2.496 0.000 -2.937) 3.855 6.282 ( 2.496 0.000 -2.937) 3.855 6.827 ( -4.241 0.000 0.429) 4.263 6.827 ( 4.241 0.000 0.429) 4.263 7.098 ( -2.384 0.000 1.509) 2.821 7.098 ( 2.384 0.000 1.509) 2.821 7.170 ( -2.893 0.000 1.538) 3.276 7.170 ( 2.893 0.000 1.538) 3.276 7.316 ( -3.310 0.000 -1.042) 3.470 7.316 ( 3.310 0.000 -1.042) 3.470 7.487 ( -8.366 0.000 -1.125) 8.441 7.487 ( 8.366 0.000 -1.125) 8.441 7.739 ( -0.126 0.000 0.086) 0.153 7.739 ( 0.126 0.000 0.086) 0.153 8.273 ( -0.179 0.000 -0.218) 0.283 8.273 ( 0.179 0.000 -0.218) 0.283 8.419 ( -0.617 0.000 1.755) 1.861 8.419 ( 0.617 0.000 1.755) 1.861 8.501 ( -2.179 0.000 -1.656) 2.737 8.501 ( 2.179 0.000 -1.656) 2.737 17.793 ( -3.767 0.000 -0.014) 3.767 17.793 ( 3.767 0.000 -0.014) 3.767 17.919 ( -2.072 0.000 -0.033) 2.072 17.919 ( 2.072 0.000 -0.033) 2.072 18.019 ( -2.199 0.000 0.207) 2.209 18.019 ( 2.199 0.000 0.207) 2.209 18.191 ( -0.664 0.000 0.270) 0.717 18.191 ( 0.664 0.000 0.270) 0.717 18.773 ( -1.257 0.000 0.093) 1.261 18.773 ( 1.257 0.000 0.093) 1.261 18.778 ( -1.440 0.000 -0.081) 1.442 18.778 ( 1.440 0.000 -0.081) 1.442 18.858 ( -0.055 0.000 0.158) 0.167 18.858 ( 0.055 0.000 0.158) 0.167 19.405 ( -7.739 0.000 -3.731) 8.592 19.405 ( 7.739 0.000 -3.731) 8.592 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 7.942 7.942 13.687) 17.706 0.731 ( 12.225 12.225 8.654) 19.334 1.127 ( 1.074 1.074 -7.693) 7.842 1.184 ( 4.552 4.552 -2.662) 6.966 1.329 ( 5.421 5.421 5.629) 9.511 1.500 ( 0.448 0.448 2.017) 2.114 1.554 ( -5.741 -5.741 -2.413) 8.470 1.674 ( -6.909 -6.909 0.169) 9.772 1.747 ( -2.181 -2.181 -5.660) 6.446 1.911 ( 1.143 1.143 3.443) 3.804 2.004 ( -0.904 -0.904 2.498) 2.806 2.021 ( -3.026 -3.026 3.192) 5.339 2.094 ( 1.901 1.901 -3.214) 4.190 2.176 ( 0.040 0.040 9.126) 9.126 2.203 ( 1.799 1.799 0.445) 2.583 2.247 ( -3.479 -3.479 1.525) 5.151 2.271 ( -0.618 -0.618 1.923) 2.112 2.279 ( 2.743 2.743 2.799) 4.784 2.363 ( 1.538 1.538 0.684) 2.280 2.423 ( -0.061 -0.061 -0.553) 0.560 2.463 ( 2.379 2.379 -4.613) 5.710 2.542 ( 3.040 3.040 -5.730) 7.163 2.585 ( 5.135 5.135 -4.839) 8.727 2.637 ( 1.526 1.526 -0.222) 2.169 2.644 ( -0.561 -0.561 -2.709) 2.823 2.669 ( -1.388 -1.388 -3.879) 4.347 2.701 ( 1.078 1.078 1.030) 1.839 2.778 ( -1.958 -1.958 -4.020) 4.881 2.818 ( 0.993 0.993 3.525) 3.795 2.859 ( 1.087 1.087 3.470) 3.795 2.879 ( 5.016 5.016 -0.152) 7.095 2.939 ( -1.711 -1.711 0.597) 2.492 2.967 ( 4.090 4.090 -3.313) 6.666 2.988 ( 1.967 1.967 -0.737) 2.878 3.040 ( 1.293 1.293 1.501) 2.365 3.075 ( 1.825 1.825 -0.771) 2.694 3.081 ( 2.052 2.052 1.386) 3.216 3.113 ( -0.478 -0.478 0.898) 1.124 3.252 ( -0.146 -0.146 -2.481) 2.489 3.282 ( 1.815 1.815 -4.607) 5.274 3.295 ( 1.710 1.710 4.413) 5.032 3.350 ( 3.910 3.910 1.775) 5.807 3.397 ( 1.949 1.949 0.686) 2.840 3.481 ( 1.034 1.034 4.389) 4.626 3.502 ( 1.942 1.942 -1.134) 2.971 3.538 ( -1.871 -1.871 -2.111) 3.385 3.578 ( 0.896 0.896 -5.715) 5.853 3.603 ( 0.406 0.406 0.226) 0.617 3.676 ( 1.514 1.514 5.619) 6.013 3.685 ( -0.319 -0.319 0.777) 0.898 3.699 ( 0.062 0.062 1.483) 1.485 3.746 ( -1.943 -1.943 -0.033) 2.747 3.755 ( 0.096 0.096 -0.153) 0.204 3.870 ( 1.752 1.752 -1.639) 2.971 3.875 ( -0.761 -0.761 1.279) 1.671 3.929 ( 2.639 2.639 -2.203) 4.335 3.956 ( 0.923 0.923 -2.629) 2.935 3.983 ( 1.250 1.250 -2.283) 2.888 4.011 ( 3.102 3.102 -1.686) 4.699 4.069 ( -1.077 -1.077 5.392) 5.603 4.113 ( 2.176 2.176 2.174) 3.768 4.169 ( -2.039 -2.039 2.673) 3.931 4.215 ( 2.784 2.784 0.658) 3.992 4.240 ( -2.230 -2.230 2.989) 4.345 4.318 ( -2.686 -2.686 -0.217) 3.804 4.357 ( -3.208 -3.208 -4.277) 6.236 4.436 ( 0.176 0.176 -1.147) 1.174 4.461 ( -0.914 -0.914 -3.472) 3.704 4.477 ( -1.462 -1.462 -1.137) 2.359 4.497 ( -1.814 -1.814 -3.045) 3.982 4.556 ( 0.426 0.426 -5.105) 5.140 4.581 ( -0.057 -0.057 1.599) 1.601 4.615 ( 1.111 1.111 1.105) 1.921 4.644 ( -2.048 -2.048 1.019) 3.070 4.662 ( -0.644 -0.644 -1.186) 1.495 4.663 ( -1.882 -1.882 0.471) 2.703 4.703 ( -1.398 -1.398 2.654) 3.310 4.722 ( -0.346 -0.346 0.465) 0.675 4.754 ( 1.005 1.005 2.063) 2.505 4.789 ( 1.721 1.721 0.142) 2.438 4.817 ( -3.601 -3.601 -0.596) 5.127 4.888 ( 0.428 0.428 6.878) 6.904 4.950 ( -0.375 -0.375 1.191) 1.304 4.972 ( -2.191 -2.191 2.579) 4.032 5.011 ( 0.863 0.863 -2.452) 2.739 5.052 ( -2.057 -2.057 0.015) 2.909 5.130 ( -2.948 -2.948 1.473) 4.421 5.152 ( -1.405 -1.405 4.320) 4.755 5.214 ( -0.420 -0.420 0.736) 0.946 5.223 ( -2.985 -2.985 -0.428) 4.243 5.239 ( -2.070 -2.070 0.134) 2.931 5.319 ( 0.990 0.990 -0.011) 1.401 5.371 ( 0.509 0.509 -1.233) 1.428 5.440 ( 2.740 2.740 0.160) 3.878 5.469 ( 0.218 0.218 -1.858) 1.884 5.487 ( -0.005 -0.005 -1.396) 1.396 5.521 ( -1.969 -1.969 -0.767) 2.888 5.538 ( -0.160 -0.160 -0.019) 0.226 5.629 ( 1.426 1.426 1.771) 2.685 5.662 ( 0.067 0.067 1.470) 1.474 5.683 ( 0.647 0.647 1.681) 1.914 5.738 ( 3.114 3.114 -1.020) 4.520 5.848 ( -0.263 -0.263 -1.473) 1.519 5.857 ( -0.151 -0.151 -1.023) 1.045 6.081 ( -0.794 -0.794 0.600) 1.274 6.100 ( -0.201 -0.201 -0.333) 0.438 6.117 ( -0.912 -0.912 -0.292) 1.323 6.155 ( 0.530 0.530 -1.783) 1.934 6.235 ( 1.868 1.868 -2.421) 3.583 6.330 ( 0.007 0.007 -7.416) 7.416 6.727 ( -1.080 -1.080 8.066) 8.210 6.900 ( -0.314 -0.314 -1.829) 1.882 7.045 ( 0.299 0.299 1.603) 1.658 7.129 ( 1.093 1.093 2.334) 2.799 7.148 ( 0.648 0.648 -0.058) 0.919 7.211 ( -5.346 -5.346 11.006) 13.352 7.354 ( -4.865 -4.865 -0.712) 6.917 7.519 ( -6.054 -6.054 -2.394) 8.890 7.579 ( -2.181 -2.181 1.452) 3.409 7.623 ( -4.101 -4.101 -0.675) 5.839 7.709 ( -0.818 -0.818 3.266) 3.465 7.945 ( -1.666 -1.666 -7.490) 7.852 8.176 ( -3.290 -3.290 3.803) 6.010 8.256 ( -3.282 -3.282 -1.253) 4.807 8.367 ( 2.286 2.286 2.440) 4.050 8.401 ( 2.721 2.721 0.524) 3.883 8.421 ( 3.866 3.866 0.086) 5.468 8.547 ( 1.343 1.343 -4.528) 4.910 17.661 ( 2.176 2.176 1.487) 3.417 17.767 ( 1.730 1.730 -3.869) 4.577 17.920 ( 1.134 1.134 3.536) 3.883 17.976 ( -0.083 -0.083 0.238) 0.265 18.077 ( -1.825 -1.825 0.270) 2.594 18.109 ( -2.420 -2.420 -0.872) 3.532 18.136 ( -2.289 -2.289 -0.438) 3.267 18.147 ( -1.850 -1.850 -0.779) 2.730 18.712 ( -0.472 -0.472 0.145) 0.682 18.721 ( 0.145 0.145 -0.261) 0.332 18.754 ( 0.156 0.156 0.633) 0.671 18.793 ( 1.149 1.149 -1.369) 2.124 18.857 ( 2.301 2.301 2.036) 3.838 18.941 ( 4.611 4.611 -2.129) 6.860 19.042 ( 6.826 6.826 3.865) 10.399 19.474 ( 7.065 7.065 -21.676) 23.868 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 5.009 -5.549 8.489) 11.311 0.984 ( 10.607 3.843 4.701) 12.222 1.050 ( -5.318 -8.659 0.287) 10.166 1.271 ( 5.785 4.086 -0.521) 7.101 1.309 ( -3.322 -11.260 3.776) 12.332 1.423 ( -4.899 -8.914 -2.879) 10.571 1.554 ( 1.553 3.106 -7.127) 7.928 1.668 ( 0.184 6.579 -6.682) 9.379 1.774 ( -10.003 5.595 3.467) 11.974 1.873 ( 4.017 5.404 1.505) 6.900 1.970 ( -0.007 4.128 0.485) 4.156 2.004 ( -0.078 6.354 3.237) 7.131 2.073 ( -1.026 2.173 2.345) 3.357 2.147 ( -0.766 1.807 1.117) 2.258 2.185 ( -2.607 5.348 1.496) 6.135 2.238 ( 1.011 -0.432 3.456) 3.626 2.283 ( -0.438 -1.242 1.694) 2.146 2.339 ( 5.702 2.043 0.336) 6.066 2.353 ( -1.680 0.863 4.657) 5.025 2.413 ( -0.666 -0.665 1.422) 1.705 2.493 ( -0.928 0.185 2.394) 2.574 2.549 ( 1.579 0.476 -0.890) 1.874 2.606 ( -0.135 1.605 2.494) 2.969 2.659 ( 2.378 3.047 -2.432) 4.567 2.685 ( 0.957 -0.243 0.232) 1.014 2.722 ( 2.024 -2.669 0.064) 3.351 2.780 ( 2.511 1.163 -2.949) 4.044 2.810 ( 2.868 -3.482 -2.425) 5.122 2.852 ( 3.427 1.595 -3.158) 4.925 2.900 ( 4.552 -3.050 -2.166) 5.892 2.947 ( 5.831 1.796 -0.934) 6.173 2.970 ( 4.403 2.077 -2.035) 5.276 3.036 ( 4.362 0.543 -0.594) 4.435 3.048 ( 2.170 -0.158 -1.461) 2.621 3.062 ( 2.486 3.274 0.651) 4.162 3.113 ( 3.040 -1.184 -1.898) 3.774 3.154 ( 1.551 1.673 0.048) 2.282 3.160 ( 5.304 1.097 -2.279) 5.877 3.252 ( -2.007 -3.597 -5.628) 6.974 3.309 ( 0.284 3.494 -1.750) 3.918 3.331 ( 0.630 -0.991 0.194) 1.191 3.388 ( -1.303 -1.347 -1.032) 2.140 3.432 ( 0.263 2.569 -0.676) 2.670 3.475 ( -1.191 -1.545 -0.490) 2.012 3.500 ( 1.281 4.604 0.775) 4.841 3.518 ( -0.783 2.100 1.893) 2.934 3.567 ( -1.592 2.350 -0.657) 2.914 3.618 ( -0.100 0.210 1.472) 1.490 3.653 ( 1.687 2.192 0.956) 2.926 3.718 ( -1.647 2.342 -1.257) 3.127 3.741 ( 2.471 0.475 0.108) 2.518 3.749 ( 0.742 1.812 1.869) 2.707 3.774 ( 4.926 1.578 3.049) 6.004 3.852 ( -0.868 1.686 2.987) 3.538 3.897 ( -2.007 3.291 1.506) 4.139 3.930 ( -0.193 4.539 0.320) 4.554 3.976 ( -0.452 3.609 -1.450) 3.915 3.998 ( 2.767 1.682 2.200) 3.915 4.059 ( 0.410 1.489 -1.236) 1.978 4.080 ( -0.001 1.256 2.814) 3.082 4.121 ( -1.625 -0.405 0.365) 1.714 4.167 ( 3.755 -0.151 -0.217) 3.764 4.204 ( -1.471 0.741 -2.018) 2.605 4.251 ( -3.415 -1.007 -2.002) 4.085 4.276 ( 0.675 1.055 0.900) 1.542 4.316 ( -1.403 -3.096 -2.373) 4.146 4.380 ( -2.115 -3.350 0.689) 4.022 4.404 ( -2.350 -0.696 -5.336) 5.872 4.465 ( -3.992 -0.788 0.266) 4.078 4.493 ( 0.186 -2.171 -2.488) 3.307 4.513 ( -0.265 -4.340 0.222) 4.353 4.565 ( -2.285 -3.255 2.172) 4.531 4.583 ( -0.834 -1.412 0.843) 1.844 4.626 ( 0.140 -2.664 -1.745) 3.188 4.638 ( 0.186 -2.489 0.014) 2.496 4.676 ( 0.686 -5.953 -1.292) 6.130 4.704 ( 1.387 -1.422 0.241) 2.001 4.750 ( 1.902 0.231 0.040) 1.917 4.768 ( 0.461 -0.365 0.463) 0.748 4.792 ( 1.522 0.357 1.102) 1.912 4.833 ( -1.024 -2.049 0.683) 2.390 4.899 ( -0.886 0.260 2.235) 2.418 4.929 ( -0.706 -0.996 2.064) 2.398 4.960 ( 0.067 -1.326 0.721) 1.511 4.977 ( -1.506 0.475 1.585) 2.237 5.008 ( -2.782 -0.150 2.625) 3.828 5.053 ( -3.344 -1.468 1.658) 4.011 5.127 ( -1.802 -1.674 -0.509) 2.512 5.145 ( -1.029 -1.170 1.378) 2.080 5.199 ( 1.021 0.946 1.970) 2.412 5.274 ( -1.255 -2.344 -0.438) 2.694 5.285 ( -2.540 3.578 -0.444) 4.410 5.356 ( -1.560 -2.029 -1.197) 2.826 5.422 ( -3.684 -1.881 -2.426) 4.796 5.473 ( 0.294 1.072 1.649) 1.989 5.493 ( 0.282 -0.002 0.057) 0.288 5.524 ( 1.757 0.120 0.153) 1.768 5.573 ( 1.954 0.782 -1.305) 2.476 5.634 ( 2.150 0.507 0.548) 2.276 5.683 ( 2.986 -1.180 -0.991) 3.360 5.738 ( 2.690 1.463 1.638) 3.472 5.796 ( 3.190 0.277 0.691) 3.275 5.835 ( -1.304 0.035 -0.162) 1.315 5.860 ( -0.118 -0.311 -0.233) 0.406 6.027 ( -4.883 3.343 -0.034) 5.917 6.036 ( -4.239 1.895 -0.350) 4.657 6.144 ( 0.997 0.976 -0.120) 1.400 6.199 ( 2.342 -0.750 -0.228) 2.469 6.214 ( -0.944 2.434 -0.508) 2.660 6.328 ( -0.834 1.426 -5.625) 5.862 6.718 ( 0.909 -3.858 5.006) 6.385 6.864 ( -3.660 -3.380 -2.118) 5.414 7.063 ( 1.282 0.951 1.649) 2.296 7.114 ( -1.131 -0.828 3.318) 3.602 7.166 ( -0.348 1.592 1.296) 2.082 7.199 ( 3.235 2.497 2.356) 4.717 7.299 ( 0.806 -2.289 -0.352) 2.453 7.363 ( -7.024 -0.861 -3.037) 7.701 7.511 ( -4.868 1.283 1.343) 5.210 7.570 ( -3.537 -7.014 -0.784) 7.895 7.703 ( 0.561 -2.271 1.582) 2.824 7.830 ( -7.250 3.705 -3.872) 9.016 8.161 ( 0.277 -8.982 0.891) 9.031 8.201 ( -2.245 -6.784 -1.052) 7.223 8.412 ( 2.221 2.055 3.044) 4.292 8.440 ( 1.129 2.155 1.320) 2.768 8.494 ( 3.306 3.674 -0.978) 5.038 8.559 ( -0.085 2.299 -3.043) 3.815 17.722 ( 3.960 1.622 1.237) 4.455 17.808 ( 2.182 1.286 -3.162) 4.051 17.935 ( -0.679 0.666 2.762) 2.921 17.981 ( 0.632 -0.888 1.102) 1.550 17.994 ( -4.846 -0.250 -0.422) 4.871 18.058 ( -2.684 -1.085 -1.380) 3.207 18.122 ( 0.947 -3.227 0.430) 3.390 18.140 ( 0.290 -3.923 -0.335) 3.948 18.715 ( 0.613 -1.614 0.311) 1.755 18.731 ( 0.598 -1.118 -0.417) 1.335 18.756 ( 0.091 -0.996 0.778) 1.267 18.791 ( -0.915 -0.641 -0.787) 1.366 18.918 ( 3.367 6.157 1.520) 7.180 18.981 ( 0.579 9.169 -0.920) 9.234 19.227 ( 10.062 0.475 1.859) 10.243 19.511 ( -2.783 0.133 -11.302) 11.640 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -6.090 -13.511 2.856) 15.093 0.894 ( 6.090 -13.511 2.856) 15.093 1.191 ( -6.657 -9.451 3.169) 11.987 1.191 ( 6.657 -9.451 3.169) 11.987 1.421 ( -4.996 1.016 1.019) 5.199 1.421 ( 4.996 1.016 1.019) 5.199 1.537 ( -5.624 9.031 0.685) 10.660 1.537 ( 5.624 9.030 0.685) 10.660 1.805 ( -8.007 6.741 -4.507) 11.396 1.805 ( 8.007 6.741 -4.507) 11.396 1.948 ( -3.366 3.260 -4.157) 6.264 1.948 ( 3.366 3.260 -4.157) 6.264 2.122 ( -1.554 3.642 1.455) 4.219 2.122 ( 1.554 3.642 1.455) 4.219 2.204 ( -3.040 2.664 -0.151) 4.045 2.204 ( 3.040 2.664 -0.151) 4.045 2.304 ( -3.317 0.739 5.628) 6.574 2.304 ( 3.317 0.739 5.628) 6.574 2.406 ( -2.218 -0.994 4.452) 5.072 2.406 ( 2.218 -0.994 4.452) 5.072 2.548 ( -3.034 2.794 3.417) 5.356 2.548 ( 3.034 2.794 3.417) 5.356 2.654 ( -4.320 0.841 -1.364) 4.607 2.654 ( 4.320 0.841 -1.364) 4.607 2.721 ( -2.811 -1.723 -1.175) 3.500 2.721 ( 2.811 -1.723 -1.175) 3.500 2.834 ( -1.926 0.782 1.449) 2.534 2.834 ( 1.926 0.782 1.449) 2.534 2.927 ( -8.347 -0.531 -0.630) 8.387 2.927 ( 8.347 -0.531 -0.630) 8.387 3.009 ( -5.488 -1.155 -1.649) 5.845 3.009 ( 5.488 -1.155 -1.649) 5.845 3.075 ( -0.918 1.157 -1.288) 1.959 3.075 ( 0.918 1.157 -1.288) 1.959 3.120 ( -1.973 1.391 -0.310) 2.434 3.120 ( 1.973 1.391 -0.310) 2.434 3.202 ( -2.922 -0.377 -4.056) 5.013 3.202 ( 2.922 -0.377 -4.056) 5.013 3.263 ( -1.479 -2.056 -3.898) 4.648 3.263 ( 1.479 -2.056 -3.898) 4.648 3.363 ( -3.040 0.917 -2.119) 3.817 3.363 ( 3.040 0.917 -2.119) 3.817 3.413 ( -4.826 -0.610 -1.219) 5.015 3.413 ( 4.826 -0.610 -1.219) 5.015 3.515 ( -1.281 3.297 1.177) 3.728 3.515 ( 1.281 3.297 1.177) 3.728 3.614 ( -3.026 2.013 -0.439) 3.661 3.614 ( 3.026 2.013 -0.439) 3.661 3.653 ( -0.397 3.304 -1.105) 3.506 3.653 ( 0.397 3.304 -1.105) 3.506 3.771 ( -1.272 1.618 2.925) 3.577 3.771 ( 1.272 1.618 2.925) 3.577 3.834 ( -1.978 2.651 3.285) 4.662 3.834 ( 1.978 2.651 3.285) 4.662 3.919 ( -4.277 3.298 1.556) 5.621 3.919 ( 4.277 3.298 1.556) 5.621 3.972 ( -3.446 4.297 0.165) 5.511 3.972 ( 3.446 4.297 0.165) 5.511 4.098 ( -3.861 -1.403 -1.566) 4.397 4.098 ( 3.861 -1.403 -1.566) 4.397 4.138 ( -2.397 2.038 -0.385) 3.170 4.138 ( 2.397 2.038 -0.385) 3.170 4.201 ( -3.836 -0.006 -1.864) 4.265 4.201 ( 3.836 -0.006 -1.864) 4.265 4.280 ( -4.342 -0.803 1.606) 4.698 4.280 ( 4.342 -0.803 1.606) 4.698 4.362 ( -4.205 0.449 1.032) 4.353 4.362 ( 4.205 0.449 1.032) 4.353 4.473 ( -3.035 -3.244 -0.742) 4.503 4.473 ( 3.035 -3.244 -0.742) 4.503 4.530 ( -1.681 -7.167 -0.211) 7.365 4.530 ( 1.681 -7.167 -0.211) 7.365 4.618 ( -2.209 -3.291 -1.935) 4.411 4.618 ( 2.209 -3.291 -1.935) 4.411 4.658 ( -1.835 -3.062 -1.958) 4.071 4.658 ( 1.835 -3.062 -1.958) 4.071 4.732 ( -2.308 -2.199 1.178) 3.398 4.732 ( 2.308 -2.199 1.178) 3.398 4.784 ( -2.253 -2.368 1.453) 3.577 4.784 ( 2.253 -2.368 1.453) 3.577 4.853 ( -3.705 -0.140 -0.369) 3.726 4.853 ( 3.705 -0.140 -0.369) 3.726 4.921 ( -2.593 0.185 0.825) 2.727 4.921 ( 2.593 0.185 0.825) 2.727 4.996 ( -1.089 0.751 0.390) 1.379 4.996 ( 1.089 0.751 0.390) 1.379 5.061 ( -5.664 -1.546 2.310) 6.309 5.061 ( 5.664 -1.546 2.310) 6.309 5.187 ( -4.402 1.527 1.823) 5.003 5.187 ( 4.402 1.527 1.823) 5.003 5.245 ( -1.792 1.981 -0.207) 2.679 5.245 ( 1.792 1.981 -0.207) 2.679 5.361 ( -2.065 -3.297 -0.984) 4.013 5.361 ( 2.065 -3.297 -0.984) 4.013 5.483 ( -0.877 -0.247 1.652) 1.887 5.483 ( 0.877 -0.247 1.652) 1.887 5.564 ( -1.723 0.748 -0.410) 1.923 5.564 ( 1.723 0.748 -0.410) 1.923 5.716 ( -3.734 -1.445 -0.592) 4.047 5.716 ( 3.734 -1.445 -0.592) 4.047 5.776 ( -4.619 -0.041 -1.106) 4.749 5.776 ( 4.619 -0.041 -1.106) 4.749 5.862 ( -1.704 -1.953 1.197) 2.855 5.862 ( 1.704 -1.953 1.197) 2.855 5.958 ( -0.436 7.442 0.115) 7.455 5.958 ( 0.436 7.442 0.115) 7.455 6.167 ( -1.481 1.954 1.343) 2.796 6.167 ( 1.481 1.954 1.343) 2.796 6.284 ( -3.512 0.468 -2.904) 4.581 6.284 ( 3.512 0.468 -2.904) 4.581 6.776 ( -4.606 -5.718 0.088) 7.343 6.776 ( 4.606 -5.718 0.088) 7.343 7.090 ( -1.609 0.836 1.883) 2.614 7.090 ( 1.609 0.836 1.883) 2.614 7.190 ( -3.442 1.659 0.501) 3.853 7.190 ( 3.442 1.659 0.501) 3.853 7.333 ( -2.841 1.068 -0.895) 3.165 7.333 ( 2.841 1.068 -0.895) 3.165 7.471 ( -4.195 -1.314 0.022) 4.396 7.471 ( 4.195 -1.314 0.022) 4.396 7.733 ( -2.776 -0.584 -0.541) 2.888 7.733 ( 2.776 -0.584 -0.541) 2.888 8.171 ( -0.894 -8.644 -0.465) 8.702 8.171 ( 0.894 -8.644 -0.465) 8.702 8.443 ( -0.786 1.663 2.234) 2.894 8.443 ( 0.786 1.663 2.234) 2.894 8.543 ( -1.658 3.241 -1.894) 4.104 8.543 ( 1.658 3.241 -1.894) 4.104 17.803 ( -3.609 1.017 0.029) 3.750 17.803 ( 3.609 1.017 0.029) 3.750 17.924 ( -1.962 0.310 -0.214) 1.998 17.924 ( 1.962 0.310 -0.214) 1.998 18.013 ( -2.038 -0.469 0.383) 2.126 18.013 ( 2.038 -0.469 0.383) 2.126 18.141 ( -0.503 -4.287 0.114) 4.318 18.141 ( 0.503 -4.287 0.114) 4.318 18.729 ( -0.693 -1.996 0.165) 2.120 18.729 ( 0.693 -1.996 0.165) 2.120 18.769 ( -1.152 -0.741 -0.047) 1.370 18.769 ( 1.152 -0.741 -0.047) 1.370 18.970 ( -1.756 8.152 0.493) 8.353 18.970 ( 1.756 8.152 0.493) 8.353 19.402 ( -7.734 -0.639 -3.465) 8.499 19.402 ( 7.734 -0.639 -3.465) 8.499 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -6.528 -6.528 7.361) 11.808 0.804 ( -12.517 -12.517 1.058) 17.734 0.990 ( -5.487 -5.487 1.625) 7.928 1.088 ( -10.569 -10.569 2.405) 15.139 1.344 ( 5.607 5.607 2.572) 8.336 1.438 ( 8.981 8.981 4.188) 13.374 1.678 ( 7.121 7.121 -8.056) 12.897 1.760 ( 2.386 2.386 -4.665) 5.757 1.860 ( -0.247 -0.247 2.090) 2.119 1.897 ( -0.085 -0.085 2.523) 2.526 1.984 ( -0.640 -0.640 0.253) 0.939 2.070 ( -2.996 -2.996 -0.487) 4.264 2.108 ( -1.403 -1.403 1.290) 2.366 2.169 ( 0.057 0.057 1.708) 1.710 2.189 ( -0.246 -0.246 -1.109) 1.163 2.246 ( -1.422 -1.422 1.715) 2.643 2.330 ( 0.757 0.757 2.920) 3.110 2.359 ( 0.339 0.339 7.247) 7.263 2.403 ( 1.713 1.713 -0.827) 2.559 2.463 ( 9.874 9.874 2.494) 14.184 2.513 ( 2.607 2.607 -2.068) 4.227 2.604 ( 0.509 0.509 -4.283) 4.343 2.612 ( 3.204 3.204 -0.756) 4.594 2.632 ( 0.112 0.112 -0.366) 0.399 2.720 ( -0.357 -0.357 0.165) 0.531 2.747 ( 2.476 2.476 -0.095) 3.502 2.763 ( 2.695 2.695 1.178) 3.990 2.831 ( 2.534 2.534 2.268) 4.241 2.868 ( 0.275 0.275 -2.671) 2.700 2.906 ( 0.767 0.767 -2.134) 2.394 2.933 ( 0.851 0.851 3.581) 3.778 2.997 ( -1.337 -1.337 0.476) 1.950 3.054 ( 3.019 3.019 1.292) 4.461 3.077 ( 2.838 2.838 -3.163) 5.110 3.096 ( 0.513 0.513 -0.679) 0.994 3.163 ( 1.862 1.862 -4.564) 5.269 3.168 ( 3.800 3.800 -6.166) 8.179 3.190 ( 1.664 1.664 2.358) 3.332 3.233 ( 1.121 1.121 -3.521) 3.862 3.305 ( -1.891 -1.891 0.821) 2.798 3.352 ( -1.818 -1.818 0.916) 2.730 3.400 ( 2.743 2.743 -6.265) 7.369 3.440 ( 0.215 0.215 -2.688) 2.705 3.486 ( 2.241 2.241 -4.170) 5.237 3.551 ( 0.121 0.121 -0.081) 0.190 3.574 ( 1.907 1.907 3.323) 4.279 3.626 ( 1.798 1.798 2.152) 3.331 3.648 ( 5.142 5.142 -1.381) 7.402 3.674 ( -0.787 -0.787 -0.237) 1.138 3.733 ( 1.297 1.297 -1.242) 2.215 3.763 ( 1.529 1.529 -1.968) 2.923 3.801 ( 1.799 1.799 -1.121) 2.780 3.835 ( 3.702 3.702 6.389) 8.260 3.929 ( 2.592 2.592 3.495) 5.065 3.942 ( 1.872 1.872 2.261) 3.481 3.956 ( -0.129 -0.129 -1.081) 1.097 4.031 ( -0.863 -0.863 1.219) 1.725 4.036 ( 0.947 0.947 4.197) 4.406 4.100 ( 1.615 1.615 2.539) 3.415 4.115 ( 2.617 2.617 0.964) 3.825 4.129 ( 2.616 2.616 2.666) 4.560 4.181 ( 0.691 0.691 -0.995) 1.395 4.188 ( -2.609 -2.609 -5.227) 6.397 4.226 ( -3.029 -3.029 -0.739) 4.347 4.262 ( -3.359 -3.359 0.345) 4.762 4.274 ( -0.238 -0.238 -0.786) 0.855 4.314 ( -1.107 -1.107 0.131) 1.570 4.375 ( -2.703 -2.703 -1.591) 4.140 4.382 ( -0.416 -0.416 -1.010) 1.169 4.425 ( -5.267 -5.267 -3.152) 8.088 4.451 ( -4.569 -4.569 0.423) 6.476 4.490 ( -3.122 -3.122 0.513) 4.445 4.506 ( -1.939 -1.939 2.198) 3.514 4.589 ( -2.419 -2.419 1.649) 3.798 4.607 ( -1.064 -1.064 0.635) 1.633 4.639 ( -1.246 -1.246 2.907) 3.400 4.671 ( 1.654 1.654 -0.448) 2.382 4.709 ( -2.711 -2.711 -0.368) 3.852 4.747 ( -1.790 -1.790 1.353) 2.871 4.773 ( -1.149 -1.149 -0.430) 1.680 4.814 ( -2.218 -2.218 -1.390) 3.431 4.858 ( -4.692 -4.692 -0.313) 6.643 4.886 ( -3.557 -3.557 -2.883) 5.799 4.923 ( -2.521 -2.521 -1.485) 3.862 4.992 ( 3.081 3.081 3.013) 5.297 5.039 ( 3.383 3.383 1.801) 5.112 5.075 ( 0.353 0.353 1.932) 1.995 5.101 ( 3.316 3.316 1.850) 5.041 5.162 ( 0.052 0.052 -0.005) 0.073 5.220 ( 1.690 1.690 -0.400) 2.423 5.273 ( -1.013 -1.013 -0.490) 1.514 5.290 ( 1.283 1.283 -1.322) 2.245 5.351 ( -1.522 -1.522 -0.457) 2.200 5.422 ( 0.255 0.255 -1.787) 1.823 5.455 ( -1.440 -1.440 1.740) 2.679 5.483 ( 0.092 0.092 0.420) 0.440 5.525 ( -0.693 -0.693 1.476) 1.772 5.571 ( -0.903 -0.903 0.499) 1.371 5.622 ( -0.112 -0.112 -1.609) 1.617 5.662 ( -0.205 -0.205 -2.922) 2.937 5.766 ( 0.854 0.854 2.285) 2.585 5.798 ( 0.681 0.681 1.984) 2.205 5.835 ( -0.783 -0.783 0.521) 1.224 5.851 ( -0.693 -0.693 0.699) 1.204 6.064 ( 1.390 1.390 0.226) 1.979 6.102 ( 0.879 0.879 -1.704) 2.109 6.156 ( 1.492 1.492 0.982) 2.327 6.215 ( 2.681 2.681 1.140) 3.959 6.238 ( 0.684 0.684 -1.511) 1.794 6.356 ( 0.716 0.716 -4.710) 4.818 6.627 ( -4.042 -4.042 3.351) 6.626 6.747 ( -7.563 -7.563 -2.282) 10.936 7.103 ( 2.264 2.264 2.072) 3.814 7.120 ( 1.175 1.175 2.360) 2.886 7.201 ( 1.419 1.419 -1.419) 2.458 7.269 ( 4.032 4.032 1.590) 5.919 7.281 ( 0.198 0.198 0.536) 0.605 7.328 ( -1.451 -1.451 -1.723) 2.679 7.470 ( -2.937 -2.937 1.004) 4.272 7.515 ( -1.329 -1.329 -1.515) 2.415 7.666 ( -0.653 -0.653 3.112) 3.246 7.841 ( -3.669 -3.669 -4.930) 7.157 8.001 ( -5.228 -5.228 1.646) 7.574 8.069 ( -6.106 -6.106 -1.819) 8.825 8.450 ( 1.726 1.726 3.334) 4.132 8.470 ( 0.869 0.869 2.208) 2.527 8.559 ( 2.857 2.857 -1.643) 4.361 8.595 ( 1.164 1.164 -2.806) 3.254 17.767 ( 3.017 3.017 1.041) 4.391 17.839 ( 1.595 1.595 -2.617) 3.455 17.936 ( -1.448 -1.448 1.537) 2.561 17.957 ( -2.078 -2.078 0.901) 3.073 17.988 ( 0.413 0.413 0.229) 0.628 18.038 ( -1.141 -1.141 -0.926) 1.860 18.061 ( -1.615 -1.615 0.660) 2.378 18.086 ( -1.533 -1.533 -0.501) 2.225 18.701 ( 0.095 0.095 0.635) 0.649 18.723 ( 0.007 0.007 -0.260) 0.261 18.741 ( -0.565 -0.565 0.862) 1.175 18.772 ( -1.202 -1.202 -0.466) 1.763 19.037 ( 5.800 5.800 1.446) 8.330 19.140 ( 4.855 4.855 -3.228) 7.587 19.245 ( 3.027 3.027 3.231) 5.363 19.476 ( -3.940 -3.940 -7.195) 9.100 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -4.710 -12.074 5.067) 13.915 0.624 ( 4.710 -12.074 5.067) 13.915 0.941 ( -2.729 -13.414 -0.701) 13.707 0.941 ( 2.729 -13.414 -0.701) 13.707 1.505 ( -6.401 7.434 5.567) 11.280 1.505 ( 6.401 7.434 5.567) 11.280 1.727 ( -5.743 7.344 1.441) 9.434 1.727 ( 5.743 7.344 1.441) 9.434 1.916 ( -5.783 4.212 -2.760) 7.668 1.916 ( 5.783 4.212 -2.760) 7.668 1.987 ( -2.850 -0.266 -2.344) 3.700 1.987 ( 2.850 -0.266 -2.344) 3.700 2.093 ( -3.689 -4.622 1.008) 5.999 2.093 ( 3.689 -4.622 1.008) 5.999 2.205 ( -2.822 -0.879 0.769) 3.054 2.205 ( 2.822 -0.879 0.769) 3.054 2.356 ( -1.367 0.853 3.404) 3.766 2.356 ( 1.367 0.853 3.404) 3.766 2.462 ( -5.264 3.617 -1.627) 6.591 2.462 ( 5.264 3.617 -1.627) 6.591 2.582 ( -2.659 1.729 -2.315) 3.927 2.582 ( 2.659 1.729 -2.315) 3.927 2.646 ( -2.196 1.585 -2.905) 3.971 2.646 ( 2.196 1.585 -2.905) 3.971 2.770 ( -1.641 3.981 0.195) 4.311 2.770 ( 1.641 3.981 0.195) 4.311 2.865 ( -2.577 -1.610 2.055) 3.669 2.865 ( 2.577 -1.610 2.055) 3.669 2.889 ( -2.428 -0.329 0.870) 2.600 2.889 ( 2.428 -0.329 0.870) 2.600 2.978 ( -5.011 0.998 2.264) 5.589 2.978 ( 5.011 0.998 2.264) 5.589 3.098 ( -5.064 1.192 0.906) 5.280 3.098 ( 5.064 1.192 0.906) 5.280 3.139 ( -3.467 0.934 -0.268) 3.600 3.139 ( 3.467 0.934 -0.268) 3.600 3.181 ( -2.891 0.029 -0.358) 2.913 3.181 ( 2.891 0.029 -0.358) 2.913 3.288 ( -4.262 -1.014 1.206) 4.544 3.288 ( 4.262 -1.014 1.206) 4.544 3.381 ( -7.288 5.357 -7.452) 11.720 3.381 ( 7.288 5.357 -7.452) 11.720 3.455 ( -1.930 3.785 -3.762) 5.675 3.455 ( 1.930 3.785 -3.762) 5.675 3.600 ( -3.675 1.311 -1.105) 4.056 3.600 ( 3.675 1.311 -1.105) 4.056 3.639 ( -2.706 3.117 -0.252) 4.135 3.639 ( 2.706 3.117 -0.252) 4.135 3.711 ( -2.248 4.264 -1.818) 5.152 3.711 ( 2.248 4.264 -1.818) 5.152 3.817 ( -3.685 1.096 -0.757) 3.918 3.817 ( 3.685 1.096 -0.757) 3.918 3.907 ( -4.346 1.261 4.552) 6.419 3.907 ( 4.346 1.261 4.552) 6.419 3.963 ( -3.854 0.522 2.032) 4.388 3.963 ( 3.854 0.522 2.032) 4.388 4.020 ( -3.884 1.152 0.555) 4.089 4.020 ( 3.884 1.152 0.555) 4.089 4.099 ( -1.956 0.987 -1.093) 2.448 4.099 ( 1.956 0.987 -1.093) 2.448 4.163 ( -3.180 -1.611 1.086) 3.727 4.163 ( 3.180 -1.611 1.086) 3.727 4.209 ( -1.968 0.816 1.392) 2.545 4.209 ( 1.968 0.816 1.392) 2.545 4.252 ( -3.222 -0.031 -0.552) 3.269 4.252 ( 3.222 -0.031 -0.552) 3.269 4.325 ( -2.373 -5.383 0.867) 5.946 4.325 ( 2.373 -5.383 0.867) 5.946 4.368 ( -2.642 -3.298 1.390) 4.448 4.368 ( 2.642 -3.298 1.390) 4.448 4.437 ( -1.953 -3.785 -0.908) 4.355 4.437 ( 1.953 -3.785 -0.908) 4.355 4.530 ( -2.134 -1.843 3.039) 4.146 4.530 ( 2.134 -1.843 3.039) 4.146 4.612 ( -3.507 -2.177 -0.413) 4.148 4.612 ( 3.507 -2.177 -0.413) 4.148 4.687 ( -4.417 -1.865 1.520) 5.029 4.687 ( 4.417 -1.865 1.520) 5.029 4.737 ( -2.411 -1.525 -0.775) 2.956 4.737 ( 2.411 -1.525 -0.775) 2.956 4.801 ( -2.361 -5.495 -2.204) 6.373 4.801 ( 2.361 -5.495 -2.204) 6.373 4.864 ( -2.630 -3.636 -3.208) 5.516 4.864 ( 2.630 -3.636 -3.208) 5.516 5.049 ( -1.867 4.010 1.328) 4.618 5.049 ( 1.867 4.010 1.328) 4.618 5.111 ( -2.805 4.362 1.703) 5.458 5.111 ( 2.805 4.362 1.703) 5.458 5.213 ( -4.437 0.643 -0.676) 4.535 5.213 ( 4.437 0.643 -0.676) 4.535 5.283 ( -3.482 0.574 -0.586) 3.577 5.283 ( 3.482 0.574 -0.586) 3.577 5.353 ( -4.307 2.826 -0.414) 5.168 5.353 ( 4.307 2.826 -0.414) 5.168 5.475 ( -1.449 -0.468 2.099) 2.593 5.475 ( 1.449 -0.468 2.099) 2.593 5.541 ( -1.901 -2.426 0.783) 3.180 5.541 ( 1.901 -2.426 0.783) 3.180 5.648 ( -1.756 -3.844 -2.461) 4.891 5.648 ( 1.756 -3.844 -2.461) 4.891 5.789 ( -2.267 0.733 1.571) 2.853 5.789 ( 2.267 0.733 1.571) 2.853 5.831 ( -1.494 -1.567 1.368) 2.562 5.831 ( 1.494 -1.567 1.368) 2.562 6.088 ( -1.203 5.209 -0.708) 5.393 6.088 ( 1.203 5.209 -0.708) 5.393 6.195 ( -1.967 0.411 1.096) 2.289 6.195 ( 1.967 0.411 1.096) 2.289 6.322 ( -4.291 3.961 -2.177) 6.232 6.322 ( 4.291 3.961 -2.177) 6.232 6.622 ( -4.027 -8.992 -0.366) 9.859 6.622 ( 4.027 -8.992 -0.366) 9.859 7.132 ( -0.614 2.363 1.831) 3.052 7.132 ( 0.614 2.363 1.831) 3.052 7.229 ( -2.497 1.893 -1.744) 3.586 7.229 ( 2.497 1.893 -1.744) 3.586 7.346 ( -1.027 0.636 0.998) 1.567 7.346 ( 1.027 0.636 0.998) 1.567 7.459 ( -2.738 0.595 0.228) 2.811 7.459 ( 2.738 0.595 0.228) 2.811 7.718 ( -6.092 -0.864 -0.101) 6.154 7.718 ( 6.092 -0.864 -0.101) 6.154 7.985 ( -2.265 -9.399 -1.449) 9.776 7.985 ( 2.265 -9.399 -1.449) 9.776 8.473 ( -0.529 1.266 2.960) 3.262 8.473 ( 0.529 1.266 2.960) 3.262 8.598 ( -0.961 2.107 -2.274) 3.246 8.598 ( 0.961 2.107 -2.274) 3.246 17.832 ( -3.036 1.854 0.120) 3.559 17.832 ( 3.036 1.854 0.120) 3.559 17.918 ( -1.375 -1.272 -0.410) 1.918 17.918 ( 1.375 -1.272 -0.410) 1.918 18.009 ( -1.384 0.248 0.673) 1.559 18.009 ( 1.384 0.248 0.673) 1.559 18.065 ( -0.875 -2.913 -0.197) 3.048 18.065 ( 0.875 -2.913 -0.197) 3.048 18.712 ( -0.854 0.039 0.536) 1.009 18.712 ( 0.854 0.039 0.536) 1.009 18.749 ( -1.106 -1.245 0.077) 1.667 18.749 ( 1.106 -1.245 0.077) 1.667 19.132 ( -3.586 8.068 0.156) 8.830 19.132 ( 3.586 8.068 0.156) 8.830 19.366 ( -6.999 -3.323 -2.498) 8.141 19.366 ( 6.999 -3.323 -2.498) 8.141 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 0.000 8.859) 8.859 0.500 ( 0.000 0.000 8.859) 8.859 0.784 ( 0.000 0.000 -4.320) 4.320 0.784 ( 0.000 0.000 -4.320) 4.320 1.626 ( -0.000 -0.000 7.006) 7.006 1.626 ( 0.000 0.000 7.006) 7.006 1.764 ( 0.000 0.000 2.875) 2.875 1.764 ( 0.000 0.000 2.875) 2.875 1.917 ( 0.000 0.000 6.035) 6.035 1.917 ( 0.000 0.000 6.035) 6.035 2.041 ( -0.000 -0.000 -3.127) 3.127 2.041 ( 0.000 0.000 -3.127) 3.127 2.065 ( -0.000 -0.000 -4.972) 4.972 2.065 ( 0.000 0.000 -4.972) 4.972 2.127 ( 0.000 0.000 -0.201) 0.201 2.127 ( 0.000 0.000 -0.201) 0.201 2.415 ( -0.000 -0.000 0.395) 0.395 2.415 ( 0.000 0.000 0.395) 0.395 2.424 ( -0.000 -0.000 -5.564) 5.564 2.424 ( 0.000 0.000 -5.564) 5.564 2.638 ( 0.000 0.000 -4.166) 4.166 2.638 ( 0.000 0.000 -4.166) 4.166 2.670 ( 0.000 0.000 1.800) 1.800 2.670 ( 0.000 0.000 1.800) 1.800 2.795 ( 0.000 0.000 -1.517) 1.517 2.795 ( 0.000 0.000 -1.517) 1.517 2.834 ( 0.000 0.000 -1.426) 1.426 2.834 ( 0.000 0.000 -1.426) 1.426 2.882 ( 0.000 0.000 3.927) 3.927 2.882 ( 0.000 0.000 3.927) 3.927 3.023 ( 0.000 0.000 1.396) 1.396 3.023 ( 0.000 0.000 1.396) 1.396 3.132 ( 0.000 0.000 0.055) 0.055 3.132 ( 0.000 0.000 0.055) 0.055 3.165 ( -0.000 -0.000 0.444) 0.444 3.165 ( 0.000 0.000 0.444) 0.444 3.208 ( -0.000 -0.000 4.394) 4.394 3.208 ( 0.000 0.000 4.394) 4.394 3.233 ( 0.000 0.000 2.432) 2.432 3.233 ( 0.000 0.000 2.432) 2.432 3.474 ( 0.000 0.000 -5.859) 5.859 3.474 ( -0.000 -0.000 -5.859) 5.859 3.492 ( 0.000 0.000 -5.344) 5.344 3.492 ( 0.000 0.000 -5.344) 5.344 3.633 ( 0.000 0.000 -1.476) 1.476 3.633 ( 0.000 0.000 -1.476) 1.476 3.672 ( 0.000 0.000 1.093) 1.093 3.672 ( 0.000 0.000 1.093) 1.093 3.776 ( 0.000 0.000 -1.052) 1.052 3.776 ( 0.000 0.000 -1.052) 1.052 3.796 ( -0.000 -0.000 -4.486) 4.486 3.796 ( 0.000 0.000 -4.486) 4.486 3.882 ( -0.000 -0.000 0.263) 0.263 3.882 ( 0.000 0.000 0.263) 0.263 3.916 ( -0.000 -0.000 -0.652) 0.652 3.916 ( 0.000 0.000 -0.652) 0.652 4.063 ( 0.000 0.000 1.811) 1.811 4.063 ( 0.000 0.000 1.811) 1.811 4.104 ( 0.000 0.000 2.130) 2.130 4.104 ( 0.000 0.000 2.130) 2.130 4.137 ( 0.000 0.000 2.181) 2.181 4.137 ( 0.000 0.000 2.181) 2.181 4.221 ( 0.000 0.000 1.800) 1.800 4.221 ( 0.000 0.000 1.800) 1.800 4.260 ( 0.000 0.000 -3.358) 3.358 4.260 ( 0.000 0.000 -3.358) 3.358 4.271 ( 0.000 0.000 3.326) 3.326 4.271 ( 0.000 0.000 3.326) 3.326 4.357 ( 0.000 0.000 1.935) 1.935 4.357 ( 0.000 0.000 1.935) 1.935 4.369 ( 0.000 0.000 3.791) 3.791 4.369 ( 0.000 0.000 3.791) 3.791 4.560 ( -0.000 -0.000 4.799) 4.799 4.560 ( 0.000 0.000 4.799) 4.799 4.574 ( -0.000 -0.000 -0.551) 0.551 4.574 ( 0.000 0.000 -0.551) 0.551 4.662 ( 0.000 0.000 2.124) 2.124 4.662 ( 0.000 0.000 2.124) 2.124 4.704 ( 0.000 0.000 -3.318) 3.318 4.704 ( 0.000 0.000 -3.318) 3.318 4.754 ( 0.000 0.000 -2.303) 2.303 4.754 ( 0.000 0.000 -2.303) 2.303 4.817 ( 0.000 0.000 -5.590) 5.590 4.817 ( 0.000 0.000 -5.590) 5.590 5.096 ( 0.000 0.000 -0.527) 0.527 5.096 ( 0.000 0.000 -0.527) 0.527 5.171 ( 0.000 0.000 -0.464) 0.464 5.171 ( 0.000 0.000 -0.464) 0.464 5.210 ( -0.000 -0.000 3.998) 3.998 5.210 ( 0.000 0.000 3.998) 3.998 5.286 ( 0.000 0.000 -4.280) 4.280 5.286 ( 0.000 0.000 -4.280) 4.280 5.397 ( -0.000 -0.000 0.572) 0.572 5.397 ( 0.000 0.000 0.572) 0.572 5.445 ( -0.000 -0.000 1.489) 1.489 5.445 ( 0.000 0.000 1.489) 1.489 5.539 ( 0.000 0.000 2.696) 2.696 5.539 ( 0.000 0.000 2.696) 2.696 5.599 ( 0.000 0.000 -2.036) 2.036 5.599 ( 0.000 0.000 -2.036) 2.036 5.795 ( -0.000 -0.000 2.422) 2.422 5.795 ( 0.000 0.000 2.422) 2.422 5.809 ( -0.000 -0.000 0.324) 0.324 5.809 ( 0.000 0.000 0.324) 0.324 6.160 ( 0.000 0.000 -0.494) 0.494 6.160 ( 0.000 0.000 -0.494) 0.494 6.175 ( -0.000 -0.000 -0.466) 0.466 6.175 ( -0.000 -0.000 -0.466) 0.466 6.411 ( 0.000 0.000 0.932) 0.932 6.411 ( 0.000 0.000 0.932) 0.932 6.484 ( -0.000 -0.000 -2.266) 2.266 6.484 ( 0.000 0.000 -2.266) 2.266 7.157 ( 0.000 0.000 1.434) 1.434 7.157 ( 0.000 0.000 1.434) 1.434 7.243 ( 0.000 0.000 -2.597) 2.597 7.243 ( 0.000 0.000 -2.597) 2.597 7.359 ( 0.000 0.000 3.168) 3.168 7.359 ( 0.000 0.000 3.168) 3.168 7.481 ( 0.000 0.000 -2.270) 2.270 7.481 ( 0.000 0.000 -2.270) 2.270 7.707 ( 0.000 0.000 3.425) 3.425 7.707 ( 0.000 0.000 3.425) 3.425 7.873 ( 0.000 0.000 -3.777) 3.777 7.873 ( 0.000 0.000 -3.777) 3.777 8.486 ( 0.000 0.000 3.244) 3.244 8.486 ( 0.000 0.000 3.244) 3.244 8.619 ( 0.000 0.000 -2.429) 2.429 8.619 ( 0.000 0.000 -2.429) 2.429 17.866 ( -0.000 -0.000 0.392) 0.392 17.866 ( 0.000 0.000 0.392) 0.392 17.886 ( 0.000 0.000 -0.447) 0.447 17.886 ( 0.000 0.000 -0.447) 0.447 18.020 ( -0.000 -0.000 0.345) 0.345 18.020 ( 0.000 0.000 0.345) 0.345 18.032 ( 0.000 0.000 -0.141) 0.141 18.032 ( 0.000 0.000 -0.141) 0.141 18.721 ( 0.000 0.000 0.596) 0.596 18.721 ( 0.000 0.000 0.596) 0.596 18.728 ( -0.000 -0.000 0.286) 0.286 18.728 ( 0.000 0.000 0.286) 0.286 19.271 ( 0.000 0.000 -1.032) 1.032 19.271 ( 0.000 0.000 -1.032) 1.032 19.273 ( -0.000 -0.000 -1.118) 1.118 19.273 ( 0.000 0.000 -1.118) 1.118 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 0.000 -19.664) 19.664 0.770 ( 0.000 0.000 19.664) 19.664 0.807 ( 0.000 0.000 -20.074) 20.074 0.807 ( -0.000 -0.000 20.074) 20.074 1.450 ( 0.000 0.000 -32.130) 32.130 1.450 ( 0.000 0.000 32.130) 32.130 1.676 ( 0.000 0.000 -2.871) 2.871 1.676 ( 0.000 0.000 2.871) 2.871 1.929 ( 0.000 0.000 -1.374) 1.374 1.929 ( 0.000 0.000 1.374) 1.374 2.048 ( 0.000 0.000 -9.333) 9.333 2.048 ( 0.000 0.000 9.333) 9.333 2.066 ( 0.000 0.000 -2.713) 2.713 2.066 ( -0.000 0.000 2.713) 2.713 2.269 ( 0.000 0.000 -4.064) 4.064 2.269 ( -0.000 -0.000 4.064) 4.064 2.299 ( -0.000 -0.000 -4.766) 4.766 2.299 ( -0.000 -0.000 4.766) 4.766 2.374 ( 0.000 0.000 -5.585) 5.585 2.374 ( 0.000 0.000 5.585) 5.585 2.381 ( 0.000 -0.000 -1.191) 1.191 2.381 ( 0.000 -0.000 1.191) 1.191 2.574 ( 0.000 0.000 -1.770) 1.770 2.574 ( 0.000 0.000 1.770) 1.770 2.695 ( 0.000 0.000 -10.297) 10.297 2.695 ( 0.000 0.000 10.297) 10.297 2.699 ( 0.000 0.000 -1.162) 1.162 2.699 ( 0.000 0.000 1.162) 1.162 2.741 ( 0.000 0.000 -1.257) 1.257 2.741 ( 0.000 0.000 1.257) 1.257 2.882 ( 0.000 0.000 -2.543) 2.543 2.882 ( -0.000 0.000 2.543) 2.543 2.981 ( -0.000 -0.000 -5.785) 5.785 2.981 ( 0.000 0.000 5.785) 5.785 3.043 ( 0.000 0.000 -8.937) 8.937 3.043 ( -0.000 -0.000 8.937) 8.937 3.049 ( -0.000 -0.000 -1.532) 1.532 3.049 ( -0.000 0.000 1.532) 1.532 3.269 ( -0.000 0.000 -3.021) 3.021 3.269 ( 0.000 0.000 3.021) 3.021 3.338 ( 0.000 0.000 -1.609) 1.609 3.338 ( 0.000 0.000 1.609) 1.609 3.426 ( -0.000 0.000 -6.834) 6.834 3.426 ( 0.000 0.000 6.834) 6.834 3.453 ( 0.000 0.000 -7.539) 7.539 3.453 ( 0.000 0.000 7.539) 7.539 3.609 ( -0.000 0.000 -4.364) 4.364 3.609 ( 0.000 0.000 4.364) 4.364 3.678 ( 0.000 0.000 -2.336) 2.336 3.678 ( 0.000 0.000 2.336) 2.336 3.761 ( 0.000 -0.000 -3.879) 3.879 3.761 ( -0.000 0.000 3.879) 3.879 3.778 ( 0.000 -0.000 -3.913) 3.913 3.778 ( 0.000 -0.000 3.913) 3.913 3.823 ( -0.000 -0.000 -0.361) 0.361 3.823 ( 0.000 0.000 0.361) 0.361 3.927 ( 0.000 0.000 -0.720) 0.720 3.927 ( 0.000 0.000 0.720) 0.720 4.005 ( 0.000 0.000 -2.443) 2.443 4.005 ( 0.000 0.000 2.443) 2.443 4.161 ( 0.000 0.000 -8.830) 8.830 4.161 ( 0.000 0.000 8.830) 8.830 4.317 ( -0.000 0.000 -6.958) 6.958 4.317 ( 0.000 0.000 6.958) 6.958 4.440 ( 0.000 0.000 -0.533) 0.533 4.440 ( 0.000 0.000 0.533) 0.533 4.448 ( 0.000 0.000 -4.773) 4.773 4.448 ( 0.000 0.000 4.773) 4.773 4.484 ( 0.000 0.000 -1.302) 1.302 4.484 ( 0.000 0.000 1.302) 1.302 4.558 ( 0.000 0.000 -0.202) 0.202 4.558 ( 0.000 0.000 0.202) 0.202 4.590 ( -0.000 0.000 -1.712) 1.712 4.590 ( 0.000 0.000 1.712) 1.712 4.626 ( 0.000 0.000 -5.871) 5.871 4.626 ( -0.000 -0.000 5.871) 5.871 4.671 ( 0.000 0.000 -1.744) 1.744 4.671 ( 0.000 -0.000 1.744) 1.744 4.847 ( 0.000 0.000 -2.119) 2.119 4.847 ( 0.000 0.000 2.119) 2.119 4.939 ( -0.000 0.000 -2.580) 2.580 4.939 ( 0.000 0.000 2.580) 2.580 4.944 ( 0.000 0.000 -4.195) 4.195 4.944 ( -0.000 -0.000 4.195) 4.195 5.093 ( 0.000 0.000 -1.682) 1.682 5.093 ( -0.000 0.000 1.682) 1.682 5.155 ( 0.000 0.000 -3.001) 3.001 5.155 ( -0.000 -0.000 3.001) 3.001 5.231 ( -0.000 0.000 -1.204) 1.204 5.231 ( -0.000 0.000 1.204) 1.204 5.274 ( 0.000 0.000 -0.384) 0.384 5.274 ( 0.000 0.000 0.384) 0.384 5.453 ( 0.000 -0.000 -1.825) 1.825 5.453 ( 0.000 0.000 1.825) 1.825 5.501 ( 0.000 -0.000 -0.262) 0.262 5.501 ( -0.000 0.000 0.262) 0.262 5.557 ( 0.000 0.000 -1.848) 1.848 5.557 ( 0.000 0.000 1.848) 1.848 5.579 ( -0.000 -0.000 -2.092) 2.092 5.579 ( 0.000 0.000 2.092) 2.092 5.672 ( 0.000 0.000 -5.290) 5.290 5.672 ( 0.000 0.000 5.290) 5.290 5.834 ( -0.000 0.000 -2.774) 2.774 5.834 ( -0.000 -0.000 2.774) 2.774 6.095 ( -0.000 0.000 -0.864) 0.864 6.095 ( 0.000 0.000 0.864) 0.864 6.121 ( 0.000 0.000 -0.174) 0.174 6.121 ( -0.000 -0.000 0.174) 0.174 6.230 ( -0.000 0.000 -3.579) 3.579 6.230 ( 0.000 0.000 3.579) 3.579 6.851 ( 0.000 0.000 -3.415) 3.415 6.851 ( -0.000 -0.000 3.415) 3.415 7.078 ( 0.000 0.000 -2.739) 2.739 7.078 ( -0.000 -0.000 2.739) 2.739 7.292 ( 0.000 0.000 -9.570) 9.570 7.292 ( -0.000 0.000 9.570) 9.570 7.674 ( 0.000 0.000 -0.534) 0.534 7.674 ( 0.000 0.000 0.534) 0.534 7.717 ( -0.000 0.000 -0.407) 0.407 7.717 ( -0.000 0.000 0.407) 0.407 7.816 ( 0.000 0.000 -8.141) 8.141 7.816 ( 0.000 0.000 8.141) 8.141 8.305 ( 0.000 0.000 -0.173) 0.173 8.305 ( 0.000 0.000 0.173) 0.173 8.323 ( -0.000 0.000 -0.358) 0.358 8.323 ( -0.000 0.000 0.358) 0.358 8.360 ( 0.000 0.000 -3.620) 3.620 8.360 ( 0.000 0.000 3.620) 3.620 17.659 ( 0.000 0.000 -2.964) 2.964 17.659 ( 0.000 0.000 2.964) 2.964 17.953 ( 0.000 0.000 -2.197) 2.197 17.953 ( 0.000 0.000 2.197) 2.197 18.146 ( 0.000 0.000 -2.323) 2.323 18.146 ( 0.000 0.000 2.323) 2.323 18.188 ( 0.000 0.000 -0.441) 0.441 18.188 ( 0.000 0.000 0.441) 0.441 18.712 ( 0.000 0.000 -0.431) 0.431 18.712 ( 0.000 0.000 0.431) 0.431 18.734 ( 0.000 0.000 -0.091) 0.091 18.734 ( 0.000 0.000 0.091) 0.091 18.832 ( -0.000 0.000 -0.177) 0.177 18.832 ( -0.000 -0.000 0.177) 0.177 18.867 ( -0.000 0.000 -0.779) 0.779 18.867 ( 0.000 0.000 0.779) 0.779 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 6.456 0.000 -13.479) 14.945 0.838 ( 6.456 0.000 13.479) 14.945 0.898 ( 8.915 0.000 -13.977) 16.578 0.898 ( 8.915 0.000 13.977) 16.578 1.552 ( -2.828 0.000 -10.900) 11.261 1.552 ( -2.828 0.000 10.900) 11.261 1.635 ( 5.441 0.000 -13.762) 14.798 1.635 ( 5.441 0.000 13.762) 14.798 1.842 ( -3.769 0.000 -4.024) 5.514 1.842 ( -3.769 0.000 4.024) 5.514 1.993 ( -6.935 0.000 -4.315) 8.167 1.993 ( -6.935 0.000 4.315) 8.167 2.098 ( 3.656 0.000 -6.233) 7.226 2.098 ( 3.656 0.000 6.233) 7.226 2.233 ( -3.817 0.000 -1.958) 4.290 2.233 ( -3.817 0.000 1.958) 4.290 2.287 ( -1.864 0.000 -1.289) 2.267 2.287 ( -1.864 0.000 1.289) 2.267 2.402 ( 2.140 0.000 -3.327) 3.955 2.402 ( 2.140 0.000 3.327) 3.955 2.459 ( 5.471 0.000 -3.653) 6.579 2.459 ( 5.471 0.000 3.653) 6.579 2.537 ( -1.369 0.000 -4.629) 4.827 2.537 ( -1.369 0.000 4.629) 4.827 2.671 ( 1.477 0.000 -1.120) 1.853 2.671 ( 1.477 0.000 1.120) 1.853 2.754 ( 2.452 0.000 -5.891) 6.381 2.754 ( 2.452 0.000 5.891) 6.381 2.821 ( 2.721 0.000 -2.886) 3.966 2.821 ( 2.721 0.000 2.886) 3.966 2.882 ( 4.048 0.000 -3.278) 5.209 2.882 ( 4.048 0.000 3.278) 5.209 2.969 ( 0.861 0.000 -3.479) 3.584 2.969 ( 0.861 0.000 3.479) 3.584 3.046 ( -0.533 0.000 -4.421) 4.452 3.046 ( -0.533 0.000 4.421) 4.452 3.109 ( 2.880 0.000 -4.734) 5.541 3.109 ( 2.880 0.000 4.734) 5.541 3.235 ( -1.364 0.000 -3.550) 3.803 3.235 ( -1.364 0.000 3.550) 3.803 3.343 ( 1.135 0.000 -0.743) 1.356 3.343 ( 1.135 0.000 0.743) 1.356 3.404 ( -0.199 0.000 -2.025) 2.035 3.404 ( -0.199 0.000 2.025) 2.035 3.478 ( 0.668 0.000 -5.171) 5.214 3.478 ( 0.668 0.000 5.171) 5.214 3.615 ( 1.292 0.000 -1.710) 2.143 3.615 ( 1.292 0.000 1.710) 2.143 3.690 ( 0.014 0.000 -1.625) 1.625 3.690 ( 0.014 0.000 1.625) 1.625 3.746 ( -3.369 0.000 -2.856) 4.416 3.746 ( -3.369 0.000 2.856) 4.416 3.792 ( 2.721 0.000 -4.789) 5.508 3.792 ( 2.721 0.000 4.789) 5.508 3.888 ( -1.303 0.000 -1.225) 1.788 3.888 ( -1.303 0.000 1.225) 1.788 3.893 ( 5.565 0.000 -2.185) 5.979 3.893 ( 5.565 0.000 2.185) 5.979 4.009 ( 0.611 0.000 -3.310) 3.366 4.009 ( 0.611 0.000 3.310) 3.366 4.222 ( 3.118 0.000 -3.492) 4.682 4.222 ( 3.118 0.000 3.492) 4.682 4.266 ( -3.936 0.000 -5.741) 6.961 4.266 ( -3.936 0.000 5.741) 6.961 4.349 ( -5.098 0.000 -0.709) 5.147 4.349 ( -5.098 0.000 0.709) 5.147 4.392 ( -3.765 0.000 -5.058) 6.305 4.392 ( -3.765 0.000 5.058) 6.305 4.485 ( -1.354 0.000 -1.772) 2.230 4.485 ( -1.354 0.000 1.772) 2.230 4.571 ( 0.600 0.000 -2.475) 2.547 4.571 ( 0.600 0.000 2.475) 2.547 4.622 ( 1.468 0.000 -1.469) 2.077 4.622 ( 1.468 0.000 1.469) 2.077 4.639 ( 1.876 0.000 -1.697) 2.530 4.639 ( 1.876 0.000 1.697) 2.530 4.730 ( 0.697 0.000 -1.259) 1.439 4.730 ( 0.697 0.000 1.259) 1.439 4.829 ( 1.599 0.000 -0.681) 1.739 4.829 ( 1.599 0.000 0.681) 1.739 4.909 ( 0.784 0.000 -0.520) 0.941 4.909 ( 0.784 0.000 0.520) 0.941 4.944 ( -3.295 0.000 -1.075) 3.466 4.944 ( -3.295 0.000 1.075) 3.466 5.056 ( -2.857 0.000 -1.262) 3.124 5.056 ( -2.857 0.000 1.262) 3.124 5.158 ( -0.388 0.000 -1.073) 1.141 5.158 ( -0.388 0.000 1.073) 1.141 5.264 ( 0.531 0.000 -2.435) 2.492 5.264 ( 0.531 0.000 2.435) 2.492 5.303 ( 3.158 0.000 -1.901) 3.686 5.303 ( 3.158 0.000 1.901) 3.686 5.366 ( -5.311 0.000 -0.405) 5.326 5.366 ( -5.311 0.000 0.405) 5.326 5.488 ( -2.136 0.000 -0.467) 2.186 5.488 ( -2.136 0.000 0.467) 2.186 5.536 ( 1.077 0.000 -0.476) 1.178 5.536 ( 1.077 0.000 0.476) 1.178 5.624 ( 1.526 0.000 -1.918) 2.451 5.624 ( 1.526 0.000 1.918) 2.451 5.713 ( 2.148 0.000 -2.828) 3.551 5.713 ( 2.148 0.000 2.828) 3.551 5.832 ( 0.822 0.000 -1.828) 2.004 5.832 ( 0.822 0.000 1.828) 2.004 6.090 ( -1.579 0.000 -1.288) 2.037 6.090 ( -1.579 0.000 1.288) 2.037 6.133 ( 1.549 0.000 -0.870) 1.777 6.133 ( 1.549 0.000 0.870) 1.777 6.216 ( -1.131 0.000 -3.767) 3.933 6.216 ( -1.131 0.000 3.767) 3.933 6.851 ( -0.139 0.000 -3.813) 3.816 6.851 ( -0.139 0.000 3.813) 3.816 7.086 ( 0.826 0.000 -2.718) 2.840 7.086 ( 0.826 0.000 2.718) 2.840 7.259 ( -2.535 0.000 -7.621) 8.032 7.259 ( -2.535 0.000 7.621) 8.032 7.505 ( -13.065 0.000 -4.747) 13.901 7.505 ( -13.065 0.000 4.747) 13.901 7.706 ( -0.216 0.000 -1.085) 1.106 7.706 ( -0.216 0.000 1.085) 1.106 7.768 ( -5.677 0.000 -7.387) 9.316 7.768 ( -5.677 0.000 7.387) 9.316 8.297 ( -0.733 0.000 -0.797) 1.082 8.297 ( -0.733 0.000 0.797) 1.082 8.343 ( 3.427 0.000 -1.010) 3.573 8.343 ( 3.427 0.000 1.010) 3.573 8.425 ( 3.230 0.000 -4.230) 5.322 8.425 ( 3.230 0.000 4.230) 5.322 17.682 ( 2.250 0.000 -2.936) 3.699 17.682 ( 2.250 0.000 2.936) 3.699 17.964 ( 1.165 0.000 -2.053) 2.361 17.964 ( 1.165 0.000 2.053) 2.361 18.107 ( -3.723 0.000 -1.440) 3.992 18.107 ( -3.723 0.000 1.440) 3.992 18.166 ( -0.923 0.000 -0.811) 1.229 18.166 ( -0.923 0.000 0.811) 1.229 18.726 ( 0.967 0.000 -0.235) 0.995 18.726 ( 0.967 0.000 0.235) 0.995 18.761 ( 2.509 0.000 -0.349) 2.533 18.761 ( 2.509 0.000 0.349) 2.533 18.843 ( -0.428 0.000 -0.454) 0.624 18.843 ( -0.428 0.000 0.454) 0.624 19.061 ( 15.588 0.000 -7.118) 17.137 19.061 ( 15.588 0.000 7.118) 17.137 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 7.467 0.000 -7.600) 10.654 0.987 ( 7.467 0.000 7.600) 10.654 1.116 ( 12.475 0.000 -8.142) 14.897 1.116 ( 12.475 0.000 8.142) 14.897 1.448 ( -3.648 0.000 -2.225) 4.274 1.448 ( -3.648 0.000 2.225) 4.274 1.586 ( -6.943 0.000 -2.196) 7.282 1.586 ( -6.943 0.000 2.196) 7.282 1.771 ( -9.765 0.000 -3.760) 10.464 1.771 ( -9.765 0.000 3.760) 10.464 1.967 ( -0.144 0.000 -2.623) 2.627 1.967 ( -0.144 0.000 2.623) 2.627 2.102 ( -3.222 0.000 -2.016) 3.800 2.102 ( -3.222 0.000 2.016) 3.800 2.173 ( -1.508 0.000 -3.154) 3.496 2.173 ( -1.508 0.000 3.154) 3.496 2.346 ( 7.436 0.000 -4.292) 8.586 2.346 ( 7.436 0.000 4.292) 8.586 2.410 ( 3.241 0.000 -2.132) 3.879 2.410 ( 3.241 0.000 2.132) 3.879 2.472 ( 2.950 0.000 -6.216) 6.881 2.472 ( 2.950 0.000 6.216) 6.881 2.656 ( 2.307 0.000 -8.926) 9.219 2.656 ( 2.307 0.000 8.926) 9.219 2.695 ( 1.150 0.000 -2.411) 2.672 2.695 ( 1.150 0.000 2.411) 2.672 2.775 ( 1.006 0.000 -2.650) 2.834 2.775 ( 1.006 0.000 2.650) 2.834 2.867 ( 3.946 0.000 -1.261) 4.143 2.867 ( 3.946 0.000 1.261) 4.143 2.954 ( 3.066 0.000 -4.805) 5.700 2.954 ( 3.066 0.000 4.805) 5.700 3.021 ( 0.734 0.000 -3.372) 3.451 3.021 ( 0.734 0.000 3.372) 3.451 3.064 ( 2.586 0.000 -6.593) 7.082 3.064 ( 2.586 0.000 6.593) 7.082 3.122 ( 2.620 0.000 -2.918) 3.922 3.122 ( 2.620 0.000 2.918) 3.922 3.267 ( 2.488 0.000 -3.111) 3.983 3.267 ( 2.488 0.000 3.111) 3.983 3.377 ( 1.036 0.000 -1.258) 1.629 3.377 ( 1.036 0.000 1.258) 1.629 3.449 ( -1.030 0.000 -4.023) 4.153 3.449 ( -1.030 0.000 4.023) 4.153 3.466 ( 3.084 0.000 -3.570) 4.717 3.466 ( 3.084 0.000 3.570) 4.717 3.598 ( -5.276 0.000 -3.954) 6.593 3.598 ( -5.276 0.000 3.954) 6.593 3.638 ( -3.375 0.000 -2.266) 4.065 3.638 ( -3.375 0.000 2.266) 4.065 3.734 ( 3.440 0.000 -1.494) 3.751 3.734 ( 3.440 0.000 1.494) 3.751 3.843 ( 1.948 0.000 -1.789) 2.645 3.843 ( 1.948 0.000 1.789) 2.645 3.885 ( 0.415 0.000 -3.122) 3.150 3.885 ( 0.415 0.000 3.122) 3.150 3.955 ( -1.013 0.000 -3.625) 3.764 3.955 ( -1.013 0.000 3.625) 3.764 4.043 ( 3.025 0.000 -3.658) 4.747 4.043 ( 3.025 0.000 3.658) 4.747 4.179 ( -6.011 0.000 -3.300) 6.857 4.179 ( -6.011 0.000 3.300) 6.857 4.222 ( 1.464 0.000 -2.849) 3.203 4.222 ( 1.464 0.000 2.849) 3.203 4.285 ( -4.611 0.000 -5.066) 6.850 4.285 ( -4.611 0.000 5.066) 6.850 4.368 ( 2.233 0.000 -4.606) 5.119 4.368 ( 2.233 0.000 4.606) 5.119 4.458 ( -0.694 0.000 -2.634) 2.724 4.458 ( -0.694 0.000 2.634) 2.724 4.586 ( 0.856 0.000 -2.978) 3.099 4.586 ( 0.856 0.000 2.978) 3.099 4.622 ( 0.671 0.000 -1.248) 1.417 4.622 ( 0.671 0.000 1.248) 1.417 4.666 ( -0.393 0.000 -0.925) 1.005 4.666 ( -0.393 0.000 0.925) 1.005 4.763 ( 1.144 0.000 -2.134) 2.422 4.763 ( 1.144 0.000 2.134) 2.422 4.819 ( -0.517 0.000 -2.108) 2.170 4.819 ( -0.517 0.000 2.108) 2.170 4.885 ( -1.582 0.000 -1.333) 2.069 4.885 ( -1.582 0.000 1.333) 2.069 4.962 ( 1.070 0.000 -0.701) 1.279 4.962 ( 1.070 0.000 0.701) 1.279 5.004 ( -2.226 0.000 -1.005) 2.443 5.004 ( -2.226 0.000 1.005) 2.443 5.123 ( -1.622 0.000 -2.151) 2.694 5.123 ( -1.622 0.000 2.151) 2.694 5.223 ( -2.589 0.000 -1.184) 2.847 5.223 ( -2.589 0.000 1.184) 2.847 5.261 ( -3.441 0.000 -3.075) 4.615 5.261 ( -3.441 0.000 3.075) 4.615 5.416 ( 4.408 0.000 -0.963) 4.512 5.416 ( 4.408 0.000 0.963) 4.512 5.463 ( -0.199 0.000 -1.582) 1.594 5.463 ( -0.199 0.000 1.582) 1.594 5.544 ( -0.854 0.000 -0.807) 1.175 5.544 ( -0.854 0.000 0.807) 1.175 5.650 ( 2.440 0.000 -2.814) 3.724 5.650 ( 2.440 0.000 2.814) 3.724 5.758 ( 2.666 0.000 -3.072) 4.067 5.758 ( 2.666 0.000 3.072) 4.067 5.849 ( 0.086 0.000 -1.061) 1.065 5.849 ( 0.086 0.000 1.061) 1.065 6.012 ( -6.336 0.000 -0.551) 6.360 6.012 ( -6.336 0.000 0.551) 6.360 6.161 ( 0.542 0.000 -1.653) 1.739 6.161 ( 0.542 0.000 1.653) 1.739 6.215 ( 1.554 0.000 -2.541) 2.979 6.215 ( 1.554 0.000 2.541) 2.979 6.841 ( -0.751 0.000 -3.555) 3.633 6.841 ( -0.751 0.000 3.555) 3.633 7.103 ( 0.720 0.000 -2.599) 2.697 7.103 ( 0.720 0.000 2.599) 2.697 7.245 ( 1.793 0.000 -3.120) 3.598 7.245 ( 1.793 0.000 3.120) 3.598 7.288 ( -8.270 0.000 -4.126) 9.242 7.288 ( -8.270 0.000 4.126) 9.242 7.593 ( -8.849 0.000 -6.121) 10.760 7.593 ( -8.849 0.000 6.121) 10.760 7.734 ( 0.508 0.000 -0.185) 0.541 7.734 ( 0.508 0.000 0.185) 0.541 8.280 ( -0.880 0.000 -0.275) 0.922 8.280 ( -0.880 0.000 0.275) 0.922 8.418 ( 3.404 0.000 -0.302) 3.417 8.418 ( 3.404 0.000 0.302) 3.417 8.461 ( 0.794 0.000 -3.398) 3.490 8.461 ( 0.794 0.000 3.398) 3.490 17.741 ( 3.595 0.000 -2.423) 4.335 17.741 ( 3.595 0.000 2.423) 4.335 17.973 ( -2.091 0.000 -1.657) 2.668 17.973 ( -2.091 0.000 1.657) 2.668 18.028 ( -2.211 0.000 -2.304) 3.193 18.028 ( -2.211 0.000 2.304) 3.193 18.176 ( 1.414 0.000 -0.735) 1.593 18.176 ( 1.414 0.000 0.735) 1.593 18.748 ( 1.316 0.000 -0.115) 1.321 18.748 ( 1.316 0.000 0.115) 1.321 18.795 ( 0.047 0.000 -0.470) 0.472 18.795 ( 0.047 0.000 0.470) 0.472 18.844 ( 1.059 0.000 -0.292) 1.099 18.844 ( 1.059 0.000 0.292) 1.099 19.294 ( 7.380 0.000 -7.373) 10.432 19.294 ( 7.380 0.000 7.373) 10.432 ======================= Grid point 104 (24/30) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 -0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.371 ( -0.000 0.000 -0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 -0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 -0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 -0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 -0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 -0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 -0.000) 0.000 2.555 ( 0.000 0.000 -0.000) 0.000 2.664 ( 0.000 0.000 -0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.756 ( -0.000 0.000 0.000) 0.000 2.773 ( -0.000 0.000 -0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 -0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 -0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.075 ( -0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.086 ( -0.000 0.000 -0.000) 0.000 3.086 ( 0.000 0.000 -0.000) 0.000 3.167 ( 0.000 0.000 -0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.212 ( -0.000 0.000 -0.000) 0.000 3.212 ( -0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.495 ( -0.000 0.000 -0.000) 0.000 3.495 ( 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 3.591 ( -0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.858 ( -0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 -0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 -0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 4.106 ( -0.000 0.000 -0.000) 0.000 4.106 ( -0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 -0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.358 ( -0.000 0.000 0.000) 0.000 4.358 ( 0.000 0.000 0.000) 0.000 4.449 ( 0.000 0.000 0.000) 0.000 4.449 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.624 ( -0.000 0.000 -0.000) 0.000 4.624 ( -0.000 0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.739 ( -0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.951 ( -0.000 0.000 -0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.135 ( 0.000 0.000 0.000) 0.000 5.135 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 -0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 -0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 0.000 -0.000) 0.000 5.503 ( 0.000 0.000 -0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.511 ( -0.000 0.000 0.000) 0.000 5.734 ( 0.000 0.000 -0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.743 ( -0.000 0.000 -0.000) 0.000 5.743 ( -0.000 0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 5.902 ( -0.000 0.000 0.000) 0.000 5.902 ( -0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 -0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.832 ( 0.000 0.000 0.000) 0.000 6.832 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 -0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 -0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.740 ( 0.000 0.000 0.000) 0.000 7.740 ( 0.000 0.000 0.000) 0.000 8.270 ( 0.000 0.000 0.000) 0.000 8.270 ( 0.000 0.000 0.000) 0.000 8.458 ( -0.000 0.000 -0.000) 0.000 8.458 ( -0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 -0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 17.793 ( 0.000 0.000 0.000) 0.000 17.793 ( 0.000 0.000 0.000) 0.000 17.919 ( 0.000 0.000 0.000) 0.000 17.919 ( 0.000 0.000 0.000) 0.000 18.022 ( 0.000 0.000 -0.000) 0.000 18.022 ( 0.000 0.000 0.000) 0.000 18.194 ( 0.000 0.000 0.000) 0.000 18.194 ( 0.000 0.000 0.000) 0.000 18.775 ( -0.000 0.000 0.000) 0.000 18.775 ( -0.000 0.000 0.000) 0.000 18.777 ( 0.000 0.000 -0.000) 0.000 18.777 ( 0.000 0.000 0.000) 0.000 18.860 ( 0.000 0.000 0.000) 0.000 18.860 ( 0.000 0.000 0.000) 0.000 19.360 ( 0.000 0.000 0.000) 0.000 19.360 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 4.629 4.629 -0.941) 6.613 0.891 ( 4.629 4.629 0.941) 6.613 0.999 ( 8.227 8.227 -4.859) 12.608 0.999 ( 8.227 8.227 4.859) 12.608 1.492 ( -5.271 -5.271 -5.003) 8.978 1.492 ( -5.271 -5.271 5.003) 8.978 1.584 ( -6.588 -6.588 -5.725) 10.936 1.584 ( -6.588 -6.588 5.725) 10.936 1.865 ( 6.456 6.456 -11.413) 14.616 1.865 ( 6.456 6.456 11.413) 14.616 2.031 ( -1.307 -1.307 -1.716) 2.522 2.031 ( -1.307 -1.307 1.716) 2.522 2.102 ( 3.498 3.498 -8.158) 9.541 2.102 ( 3.498 3.498 8.158) 9.541 2.249 ( 0.044 0.044 -2.187) 2.188 2.249 ( 0.044 0.044 2.187) 2.188 2.333 ( 2.064 2.064 -1.851) 3.456 2.333 ( 2.064 2.064 1.851) 3.456 2.362 ( -2.014 -2.014 -1.602) 3.267 2.362 ( -2.014 -2.014 1.602) 3.267 2.465 ( 2.570 2.570 -2.583) 4.459 2.465 ( 2.570 2.570 2.583) 4.459 2.572 ( 0.043 0.043 -2.285) 2.286 2.572 ( 0.043 0.043 2.285) 2.286 2.671 ( -0.843 -0.843 -3.716) 3.902 2.671 ( -0.843 -0.843 3.716) 3.902 2.704 ( 1.367 1.367 -3.375) 3.890 2.704 ( 1.367 1.367 3.375) 3.890 2.860 ( 2.396 2.396 -1.957) 3.913 2.860 ( 2.396 2.396 1.957) 3.913 2.928 ( 2.858 2.858 -3.415) 5.291 2.928 ( 2.858 2.858 3.415) 5.291 2.972 ( 0.599 0.599 -3.393) 3.497 2.972 ( 0.599 0.599 3.393) 3.497 3.055 ( -1.391 -1.391 -7.157) 7.422 3.055 ( -1.391 -1.391 7.157) 7.422 3.115 ( 3.746 3.746 -1.770) 5.586 3.115 ( 3.746 3.746 1.770) 5.586 3.199 ( -2.170 -2.170 -2.791) 4.148 3.199 ( -2.170 -2.170 2.791) 4.148 3.353 ( 1.372 1.372 -1.644) 2.542 3.353 ( 1.372 1.372 1.644) 2.542 3.449 ( 0.530 0.530 -3.804) 3.877 3.449 ( 0.530 0.530 3.804) 3.877 3.488 ( 2.237 2.237 -0.720) 3.245 3.488 ( 2.237 2.237 0.720) 3.245 3.596 ( -0.351 -0.351 -2.299) 2.352 3.596 ( -0.351 -0.351 2.299) 2.352 3.706 ( 0.480 0.480 -1.028) 1.232 3.706 ( 0.480 0.480 1.028) 1.232 3.735 ( -1.777 -1.777 -0.850) 2.653 3.735 ( -1.777 -1.777 0.850) 2.653 3.828 ( 2.838 2.838 -4.269) 5.859 3.828 ( 2.838 2.838 4.269) 5.859 3.898 ( 2.793 2.793 -3.958) 5.592 3.898 ( 2.793 2.793 3.958) 5.592 3.921 ( 2.939 2.939 -1.183) 4.322 3.921 ( 2.939 2.939 1.183) 4.322 4.047 ( 2.111 2.111 -4.235) 5.182 4.047 ( 2.111 2.111 4.235) 5.182 4.203 ( -2.087 -2.087 -2.230) 3.699 4.203 ( -2.087 -2.087 2.230) 3.699 4.233 ( -2.902 -2.902 -3.836) 5.618 4.233 ( -2.902 -2.902 3.836) 5.618 4.306 ( -0.835 -0.835 -3.064) 3.283 4.306 ( -0.835 -0.835 3.064) 3.283 4.403 ( -1.516 -1.516 -5.812) 6.195 4.403 ( -1.516 -1.516 5.812) 6.195 4.473 ( -1.637 -1.637 -0.992) 2.518 4.473 ( -1.637 -1.637 0.992) 2.518 4.563 ( -0.335 -0.335 -4.578) 4.603 4.563 ( -0.335 -0.335 4.578) 4.603 4.633 ( 1.253 1.253 -1.533) 2.344 4.633 ( 1.253 1.253 1.533) 2.344 4.660 ( -0.942 -0.942 -0.556) 1.444 4.660 ( -0.942 -0.942 0.556) 1.444 4.736 ( -0.380 -0.380 -0.404) 0.672 4.736 ( -0.380 -0.380 0.404) 0.672 4.787 ( -1.793 -1.793 -2.386) 3.482 4.787 ( -1.793 -1.793 2.386) 3.482 4.851 ( 0.644 0.644 -5.669) 5.741 4.851 ( 0.644 0.644 5.669) 5.741 4.989 ( -1.726 -1.726 -1.990) 3.149 4.989 ( -1.726 -1.726 1.990) 3.149 5.045 ( -0.594 -0.594 -1.236) 1.494 5.045 ( -0.594 -0.594 1.236) 1.494 5.162 ( 0.578 0.578 -1.916) 2.083 5.162 ( 0.578 0.578 1.916) 2.083 5.231 ( -3.892 -3.892 -0.623) 5.539 5.231 ( -3.892 -3.892 0.623) 5.539 5.288 ( -0.542 -0.542 -4.368) 4.434 5.288 ( -0.542 -0.542 4.368) 4.434 5.374 ( -0.133 -0.133 -2.953) 2.959 5.374 ( -0.133 -0.133 2.953) 2.959 5.464 ( 0.710 0.710 -1.666) 1.945 5.464 ( 0.710 0.710 1.666) 1.945 5.538 ( -0.650 -0.650 -0.745) 1.183 5.538 ( -0.650 -0.650 0.745) 1.183 5.665 ( 0.348 0.348 -1.490) 1.569 5.665 ( 0.348 0.348 1.490) 1.569 5.715 ( 2.273 2.273 -1.707) 3.639 5.715 ( 2.273 2.273 1.707) 3.639 5.833 ( 0.694 0.694 -0.645) 1.175 5.833 ( 0.694 0.694 0.645) 1.175 6.095 ( -1.080 -1.080 -0.581) 1.634 6.095 ( -1.080 -1.080 0.581) 1.634 6.120 ( 0.369 0.369 -1.200) 1.309 6.120 ( 0.369 0.369 1.200) 1.309 6.237 ( 1.198 1.198 -2.445) 2.975 6.237 ( 1.198 1.198 2.445) 2.975 6.844 ( -1.047 -1.047 -4.334) 4.580 6.844 ( -1.047 -1.047 4.334) 4.580 7.087 ( 0.246 0.246 -2.766) 2.787 7.087 ( 0.246 0.246 2.766) 2.787 7.238 ( -1.176 -1.176 -5.182) 5.442 7.238 ( -1.176 -1.176 5.182) 5.442 7.438 ( -7.583 -7.583 -6.405) 12.491 7.438 ( -7.583 -7.583 6.405) 12.491 7.605 ( -3.557 -3.557 -1.164) 5.163 7.605 ( -3.557 -3.557 1.164) 5.163 7.807 ( -1.019 -1.019 -6.744) 6.897 7.807 ( -1.019 -1.019 6.744) 6.897 8.227 ( -3.531 -3.531 -1.865) 5.330 8.227 ( -3.531 -3.531 1.865) 5.330 8.404 ( 3.532 3.532 -0.609) 5.033 8.404 ( 3.532 3.532 0.609) 5.033 8.457 ( 2.192 2.192 -4.291) 5.294 8.457 ( 2.192 2.192 4.291) 5.294 17.702 ( 2.014 2.014 -2.847) 4.027 17.702 ( 2.014 2.014 2.847) 4.027 17.968 ( 0.643 0.643 -1.383) 1.656 17.968 ( 0.643 0.643 1.383) 1.656 18.089 ( -2.438 -2.438 -1.002) 3.590 18.089 ( -2.438 -2.438 1.002) 3.590 18.134 ( -1.779 -1.779 -0.384) 2.545 18.134 ( -1.779 -1.779 0.384) 2.545 18.716 ( -0.171 -0.171 -0.260) 0.355 18.716 ( -0.171 -0.171 0.260) 0.355 18.770 ( 0.613 0.613 -1.041) 1.354 18.770 ( 0.613 0.613 1.041) 1.354 18.898 ( 3.343 3.343 -2.283) 5.249 18.898 ( 3.343 3.343 2.283) 5.249 19.167 ( 9.024 9.024 -10.439) 16.488 19.167 ( 9.024 9.024 10.439) 16.488 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -0.321 -6.747 -6.064) 9.077 0.937 ( -0.321 -6.747 6.064) 9.077 1.187 ( 9.390 4.734 -8.575) 13.568 1.187 ( 9.390 4.734 8.575) 13.568 1.380 ( -4.392 -6.677 -2.936) 8.514 1.380 ( -4.392 -6.677 2.936) 8.514 1.519 ( 1.998 0.374 -5.749) 6.098 1.519 ( 1.998 0.374 5.749) 6.098 1.854 ( -8.290 5.814 -3.800) 10.815 1.854 ( -8.290 5.814 3.800) 10.815 2.011 ( -2.910 2.113 -2.286) 4.261 2.011 ( -2.910 2.113 2.286) 4.261 2.124 ( -2.827 3.180 -1.942) 4.677 2.124 ( -2.827 3.180 1.942) 4.677 2.247 ( -2.546 4.984 -2.678) 6.204 2.247 ( -2.546 4.984 2.678) 6.204 2.346 ( 4.878 0.096 -2.879) 5.665 2.346 ( 4.878 0.096 2.879) 5.665 2.448 ( 8.996 2.839 -7.420) 12.002 2.448 ( 8.996 2.839 7.420) 12.002 2.478 ( 0.898 1.614 -4.397) 4.769 2.478 ( 0.898 1.614 4.397) 4.769 2.616 ( 2.076 -3.260 -1.976) 4.341 2.616 ( 2.076 -3.260 1.976) 4.341 2.683 ( 1.787 -1.588 -4.600) 5.184 2.683 ( 1.787 -1.588 4.600) 5.184 2.785 ( 5.750 -1.265 -2.580) 6.429 2.785 ( 5.750 -1.265 2.580) 6.429 2.863 ( -0.529 3.834 -3.381) 5.139 2.863 ( -0.529 3.834 3.381) 5.139 2.960 ( 1.236 -1.088 -4.871) 5.142 2.960 ( 1.236 -1.088 4.871) 5.142 3.030 ( 1.995 1.076 -3.547) 4.209 3.030 ( 1.995 1.076 3.547) 4.209 3.064 ( 3.580 0.654 -2.285) 4.297 3.064 ( 3.580 0.654 2.285) 4.297 3.128 ( 1.622 0.161 -2.964) 3.383 3.128 ( 1.622 0.161 2.964) 3.383 3.242 ( 1.502 0.272 -4.390) 4.647 3.242 ( 1.502 0.272 4.390) 4.647 3.376 ( 0.541 -0.496 -3.277) 3.358 3.376 ( 0.541 -0.496 3.277) 3.358 3.429 ( -1.391 -1.960 -3.438) 4.195 3.429 ( -1.391 -1.960 3.438) 4.195 3.531 ( 0.791 4.519 -1.735) 4.905 3.531 ( 0.791 4.519 1.735) 4.905 3.596 ( -1.197 1.623 -3.493) 4.034 3.596 ( -1.197 1.623 3.493) 4.034 3.678 ( -2.483 1.527 -1.181) 3.145 3.678 ( -2.483 1.527 1.181) 3.145 3.730 ( 2.801 0.486 -1.753) 3.340 3.730 ( 2.801 0.486 1.753) 3.340 3.883 ( 1.934 2.250 -2.568) 3.924 3.883 ( 1.934 2.250 2.568) 3.924 3.923 ( 0.790 5.000 -2.919) 5.843 3.923 ( 0.790 5.000 2.919) 5.843 3.987 ( -0.419 3.138 -3.317) 4.585 3.987 ( -0.419 3.138 3.317) 4.585 4.075 ( 2.828 2.720 -3.118) 5.012 4.075 ( 2.828 2.720 3.118) 5.012 4.151 ( -3.527 -1.856 -1.977) 4.449 4.151 ( -3.527 -1.856 1.977) 4.449 4.203 ( 0.039 -0.808 -2.874) 2.985 4.203 ( 0.039 -0.808 2.874) 2.985 4.290 ( -2.983 -0.521 -2.724) 4.073 4.290 ( -2.983 -0.521 2.724) 4.073 4.359 ( 1.933 -1.173 -4.560) 5.090 4.359 ( 1.933 -1.173 4.560) 5.090 4.453 ( -0.484 -1.099 -2.273) 2.571 4.453 ( -0.484 -1.099 2.273) 2.571 4.573 ( -1.509 -2.193 -2.625) 3.739 4.573 ( -1.509 -2.193 2.625) 3.739 4.596 ( -1.034 -4.790 -1.376) 5.090 4.596 ( -1.034 -4.790 1.376) 5.090 4.645 ( -1.538 -3.242 -1.166) 3.772 4.645 ( -1.538 -3.242 1.166) 3.772 4.727 ( 0.701 1.586 -1.537) 2.317 4.727 ( 0.701 1.586 1.537) 2.317 4.794 ( 1.222 -1.533 -1.845) 2.692 4.794 ( 1.222 -1.533 1.845) 2.692 4.876 ( -0.161 -1.793 -4.030) 4.414 4.876 ( -0.161 -1.793 4.030) 4.414 4.947 ( -2.457 -3.244 -1.690) 4.407 4.947 ( -2.457 -3.244 1.690) 4.407 5.023 ( -1.141 2.104 -2.224) 3.267 5.023 ( -1.141 2.104 2.224) 3.267 5.103 ( -2.475 -1.111 -2.846) 3.932 5.103 ( -2.475 -1.111 2.846) 3.932 5.218 ( -1.366 -1.791 -3.912) 4.514 5.218 ( -1.366 -1.791 3.912) 4.514 5.254 ( -0.676 0.781 -1.830) 2.102 5.254 ( -0.676 0.781 1.830) 2.102 5.363 ( -1.082 -1.849 -2.351) 3.181 5.363 ( -1.082 -1.849 2.351) 3.181 5.500 ( 0.756 0.773 -0.791) 1.340 5.500 ( 0.756 0.773 0.791) 1.340 5.538 ( 1.778 0.294 -1.933) 2.643 5.538 ( 1.778 0.294 1.933) 2.643 5.657 ( 1.101 -0.821 -1.423) 1.977 5.657 ( 1.101 -0.821 1.423) 1.977 5.779 ( 2.385 1.327 -2.203) 3.507 5.779 ( 2.385 1.327 2.203) 3.507 5.846 ( 0.449 0.331 -1.151) 1.279 5.846 ( 0.449 0.331 1.151) 1.279 6.029 ( -4.644 2.623 -0.253) 5.339 6.029 ( -4.644 2.623 0.253) 5.339 6.164 ( 2.844 -0.219 -2.042) 3.508 6.164 ( 2.844 -0.219 2.042) 3.508 6.242 ( -0.472 2.293 -2.993) 3.800 6.242 ( -0.472 2.293 2.993) 3.800 6.806 ( -2.452 -4.174 -3.996) 6.277 6.806 ( -2.452 -4.174 3.996) 6.277 7.099 ( 0.943 0.626 -2.145) 2.425 7.099 ( 0.943 0.626 2.145) 2.425 7.247 ( 0.699 -0.000 -2.317) 2.420 7.247 ( 0.699 -0.000 2.317) 2.420 7.286 ( -4.654 -0.065 -3.391) 5.759 7.286 ( -4.654 -0.065 3.391) 5.759 7.545 ( -4.208 -3.536 -1.822) 5.791 7.545 ( -4.208 -3.536 1.822) 5.791 7.752 ( -2.813 0.797 -3.684) 4.703 7.752 ( -2.813 0.797 3.684) 4.703 8.180 ( -1.488 -7.806 -1.082) 8.020 8.180 ( -1.488 -7.806 1.082) 8.020 8.466 ( 2.434 3.108 -1.191) 4.123 8.466 ( 2.434 3.108 1.191) 4.123 8.488 ( 1.113 2.190 -3.681) 4.425 8.488 ( 1.113 2.190 3.681) 4.425 17.756 ( 3.292 1.488 -2.346) 4.308 17.756 ( 3.292 1.488 2.346) 4.308 17.972 ( -2.017 -0.029 -1.351) 2.427 17.972 ( -2.017 -0.029 1.351) 2.427 18.022 ( -1.926 -0.612 -2.269) 3.039 18.022 ( -1.926 -0.612 2.269) 3.039 18.131 ( 0.764 -3.714 -0.511) 3.826 18.131 ( 0.764 -3.714 0.511) 3.826 18.722 ( 0.652 -1.217 -0.461) 1.456 18.722 ( 0.652 -1.217 0.461) 1.456 18.774 ( -0.252 -0.769 -0.982) 1.272 18.774 ( -0.252 -0.769 0.982) 1.272 18.953 ( 2.260 7.333 -1.944) 7.915 18.953 ( 2.260 7.333 1.944) 7.915 19.314 ( 4.981 1.633 -7.894) 9.476 19.314 ( 4.981 1.633 7.894) 9.476 ======================= Grid point 118 (27/30) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 -12.712 -0.000) 12.712 0.924 ( 0.000 -12.712 0.000) 12.712 1.236 ( 0.000 -12.129 -0.000) 12.129 1.236 ( 0.000 -12.129 0.000) 12.129 1.431 ( 0.000 6.302 -0.000) 6.302 1.431 ( 0.000 6.302 0.000) 6.302 1.550 ( 0.000 7.594 -0.000) 7.594 1.550 ( 0.000 7.594 0.000) 7.594 1.751 ( 0.000 7.499 -0.000) 7.499 1.751 ( 0.000 7.499 0.000) 7.499 1.894 ( 0.000 1.422 -0.000) 1.422 1.894 ( 0.000 1.422 0.000) 1.422 2.145 ( -0.000 3.844 -0.000) 3.844 2.145 ( 0.000 3.844 0.000) 3.844 2.196 ( 0.000 2.934 0.000) 2.934 2.196 ( 0.000 2.934 0.000) 2.934 2.411 ( 0.000 -0.918 -0.000) 0.918 2.411 ( 0.000 -0.918 0.000) 0.918 2.439 ( 0.000 2.094 -0.000) 2.094 2.439 ( -0.000 2.094 0.000) 2.094 2.563 ( 0.000 -0.060 -0.000) 0.060 2.563 ( 0.000 -0.060 0.000) 0.060 2.618 ( 0.000 -5.222 -0.000) 5.222 2.618 ( 0.000 -5.222 0.000) 5.222 2.775 ( 0.000 1.794 -0.000) 1.794 2.775 ( 0.000 1.794 0.000) 1.794 2.814 ( 0.000 2.969 -0.000) 2.969 2.814 ( 0.000 2.969 0.000) 2.969 2.911 ( 0.000 2.419 0.000) 2.419 2.911 ( 0.000 2.419 0.000) 2.419 2.974 ( 0.000 -1.773 -0.000) 1.773 2.974 ( 0.000 -1.773 0.000) 1.773 3.090 ( -0.000 1.173 -0.000) 1.173 3.090 ( 0.000 1.173 0.000) 1.173 3.094 ( 0.000 0.657 -0.000) 0.657 3.094 ( 0.000 0.657 0.000) 0.657 3.179 ( 0.000 2.002 -0.000) 2.002 3.179 ( 0.000 2.002 0.000) 2.002 3.183 ( -0.000 -2.758 -0.000) 2.758 3.183 ( -0.000 -2.758 0.000) 2.758 3.372 ( 0.000 -0.466 -0.000) 0.466 3.372 ( 0.000 -0.466 0.000) 0.466 3.394 ( -0.000 -2.304 -0.000) 2.304 3.394 ( 0.000 -2.304 0.000) 2.304 3.534 ( 0.000 4.648 0.000) 4.648 3.534 ( 0.000 4.648 0.000) 4.648 3.598 ( 0.000 0.842 0.000) 0.842 3.598 ( 0.000 0.842 0.000) 0.842 3.636 ( 0.000 2.547 0.000) 2.547 3.636 ( 0.000 2.547 0.000) 2.547 3.798 ( 0.000 1.312 0.000) 1.312 3.798 ( 0.000 1.312 0.000) 1.312 3.888 ( 0.000 3.637 0.000) 3.637 3.888 ( 0.000 3.637 0.000) 3.637 3.922 ( 0.000 2.645 -0.000) 2.645 3.922 ( 0.000 2.645 0.000) 2.645 3.982 ( 0.000 5.346 0.000) 5.346 3.982 ( 0.000 5.346 0.000) 5.346 4.075 ( 0.000 -1.644 -0.000) 1.644 4.075 ( -0.000 -1.644 0.000) 1.644 4.146 ( 0.000 3.479 -0.000) 3.479 4.146 ( 0.000 3.479 0.000) 3.479 4.161 ( -0.000 -0.552 -0.000) 0.552 4.161 ( -0.000 -0.552 0.000) 0.552 4.338 ( 0.000 -1.953 -0.000) 1.953 4.338 ( 0.000 -1.953 0.000) 1.953 4.352 ( -0.000 1.923 -0.000) 1.923 4.352 ( -0.000 1.923 0.000) 1.923 4.441 ( 0.000 -1.180 0.000) 1.180 4.441 ( 0.000 -1.180 0.000) 1.180 4.550 ( 0.000 -8.810 -0.000) 8.810 4.550 ( 0.000 -8.810 0.000) 8.810 4.598 ( 0.000 -3.716 -0.000) 3.716 4.598 ( 0.000 -3.716 0.000) 3.716 4.627 ( 0.000 -1.253 0.000) 1.253 4.627 ( 0.000 -1.253 0.000) 1.253 4.750 ( 0.000 1.529 -0.000) 1.529 4.750 ( 0.000 1.529 0.000) 1.529 4.789 ( 0.000 -4.251 0.000) 4.251 4.789 ( 0.000 -4.251 0.000) 4.251 4.866 ( 0.000 -1.850 0.000) 1.850 4.866 ( 0.000 -1.850 0.000) 1.850 4.905 ( -0.000 -4.376 -0.000) 4.376 4.905 ( 0.000 -4.376 0.000) 4.376 5.009 ( 0.000 3.318 0.000) 3.318 5.009 ( 0.000 3.318 0.000) 3.318 5.112 ( 0.000 -0.757 -0.000) 0.757 5.112 ( 0.000 -0.757 0.000) 0.757 5.176 ( 0.000 -0.433 -0.000) 0.433 5.176 ( 0.000 -0.433 0.000) 0.433 5.264 ( 0.000 3.576 0.000) 3.576 5.264 ( 0.000 3.576 0.000) 3.576 5.341 ( 0.000 -5.223 0.000) 5.223 5.341 ( 0.000 -5.223 0.000) 5.223 5.512 ( 0.000 -0.102 0.000) 0.102 5.512 ( 0.000 -0.102 0.000) 0.102 5.550 ( 0.000 1.311 -0.000) 1.311 5.550 ( 0.000 1.311 0.000) 1.311 5.713 ( 0.000 -3.811 -0.000) 3.811 5.713 ( 0.000 -3.811 0.000) 3.811 5.761 ( -0.000 2.420 -0.000) 2.420 5.761 ( -0.000 2.420 0.000) 2.420 5.875 ( 0.000 -1.388 -0.000) 1.388 5.875 ( 0.000 -1.388 0.000) 1.388 5.959 ( -0.000 7.097 0.000) 7.097 5.959 ( 0.000 7.097 0.000) 7.097 6.196 ( 0.000 2.247 -0.000) 2.247 6.196 ( 0.000 2.247 0.000) 2.247 6.236 ( 0.000 0.223 0.000) 0.223 6.236 ( 0.000 0.223 0.000) 0.223 6.777 ( 0.000 -5.993 0.000) 5.993 6.777 ( 0.000 -5.993 0.000) 5.993 7.116 ( 0.000 1.196 0.000) 1.196 7.116 ( 0.000 1.196 0.000) 1.196 7.192 ( 0.000 0.228 -0.000) 0.228 7.192 ( 0.000 0.228 0.000) 0.228 7.323 ( 0.000 1.556 0.000) 1.556 7.323 ( 0.000 1.556 0.000) 1.556 7.471 ( 0.000 -0.288 0.000) 0.288 7.471 ( 0.000 -0.288 0.000) 0.288 7.727 ( 0.000 -1.081 -0.000) 1.081 7.727 ( 0.000 -1.081 0.000) 1.081 8.166 ( 0.000 -8.932 -0.000) 8.932 8.166 ( 0.000 -8.932 0.000) 8.932 8.487 ( 0.000 2.131 -0.000) 2.131 8.487 ( 0.000 2.131 0.000) 2.131 8.503 ( 0.000 3.001 -0.000) 3.001 8.503 ( 0.000 3.001 0.000) 3.001 17.804 ( 0.000 1.066 0.000) 1.066 17.804 ( 0.000 1.066 0.000) 1.066 17.921 ( 0.000 0.114 0.000) 0.114 17.921 ( 0.000 0.114 0.000) 0.114 18.018 ( 0.000 -0.250 -0.000) 0.250 18.018 ( 0.000 -0.250 0.000) 0.250 18.142 ( 0.000 -4.466 0.000) 4.466 18.142 ( 0.000 -4.466 0.000) 4.466 18.731 ( 0.000 -1.698 -0.000) 1.698 18.731 ( 0.000 -1.698 0.000) 1.698 18.768 ( 0.000 -0.809 -0.000) 0.809 18.768 ( 0.000 -0.809 0.000) 0.809 18.977 ( 0.000 8.328 0.000) 8.328 18.977 ( 0.000 8.328 0.000) 8.328 19.359 ( 0.000 -0.327 0.000) 0.327 19.359 ( 0.000 -0.327 0.000) 0.327 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -8.272 -8.272 -4.582) 12.564 0.764 ( -8.272 -8.272 4.582) 12.564 1.070 ( -11.800 -11.800 -4.219) 17.212 1.070 ( -11.800 -11.800 4.219) 17.212 1.444 ( 10.557 10.557 -6.548) 16.303 1.444 ( 10.557 10.557 6.548) 16.303 1.626 ( 7.526 7.526 -6.195) 12.314 1.626 ( 7.526 7.526 6.195) 12.314 1.922 ( -1.078 -1.078 -3.112) 3.466 1.922 ( -1.078 -1.078 3.112) 3.466 2.011 ( -0.541 -0.541 -5.111) 5.168 2.011 ( -0.541 -0.541 5.111) 5.168 2.148 ( -3.341 -3.341 -2.699) 5.441 2.148 ( -3.341 -3.341 2.699) 5.441 2.234 ( -2.362 -2.362 -3.571) 4.889 2.234 ( -2.362 -2.362 3.571) 4.889 2.414 ( 1.867 1.867 -0.797) 2.757 2.414 ( 1.867 1.867 0.797) 2.757 2.454 ( -1.764 -1.764 -1.751) 3.048 2.454 ( -1.764 -1.764 1.751) 3.048 2.499 ( 1.538 1.538 -2.202) 3.095 2.499 ( 1.538 1.538 2.202) 3.095 2.636 ( 1.864 1.864 -4.713) 5.400 2.636 ( 1.864 1.864 4.713) 5.400 2.728 ( 8.671 8.671 -6.033) 13.667 2.728 ( 8.671 8.671 6.033) 13.667 2.797 ( 3.091 3.091 -1.895) 4.764 2.797 ( 3.091 3.091 1.895) 4.764 2.869 ( -1.681 -1.681 -6.286) 6.720 2.869 ( -1.681 -1.681 6.286) 6.720 2.978 ( 1.559 1.559 -5.183) 5.633 2.978 ( 1.559 1.559 5.183) 5.633 3.048 ( 3.287 3.287 -3.261) 5.679 3.048 ( 3.287 3.287 3.261) 5.679 3.096 ( 0.924 0.924 -0.307) 1.342 3.096 ( 0.924 0.924 0.307) 1.342 3.161 ( 3.491 3.491 -3.858) 6.265 3.161 ( 3.491 3.491 3.858) 6.265 3.268 ( 0.061 0.061 -4.678) 4.679 3.268 ( 0.061 0.061 4.678) 4.679 3.354 ( 0.119 0.119 -3.003) 3.008 3.354 ( 0.119 0.119 3.003) 3.008 3.420 ( -0.055 -0.055 -2.373) 2.374 3.420 ( -0.055 -0.055 2.373) 2.374 3.585 ( 0.101 0.101 -2.328) 2.333 3.585 ( 0.101 0.101 2.328) 2.333 3.634 ( 0.398 0.398 -1.129) 1.261 3.634 ( 0.398 0.398 1.129) 1.261 3.694 ( 2.808 2.808 -2.684) 4.793 3.694 ( 2.808 2.808 2.684) 4.793 3.767 ( 1.993 1.993 -1.539) 3.212 3.767 ( 1.993 1.993 1.539) 3.212 3.893 ( -0.690 -0.690 -2.840) 3.003 3.893 ( -0.690 -0.690 2.840) 3.003 4.015 ( 2.143 2.143 -1.897) 3.575 4.015 ( 2.143 2.143 1.897) 3.575 4.050 ( 1.516 1.516 -3.563) 4.158 4.050 ( 1.516 1.516 3.563) 4.158 4.128 ( 1.980 1.980 -2.698) 3.889 4.128 ( 1.980 1.980 2.698) 3.889 4.143 ( 1.132 1.132 -0.241) 1.619 4.143 ( 1.132 1.132 0.241) 1.619 4.216 ( 1.697 1.697 -4.616) 5.203 4.216 ( 1.697 1.697 4.616) 5.203 4.247 ( -4.188 -4.188 -1.515) 6.113 4.247 ( -4.188 -4.188 1.515) 6.113 4.309 ( -0.431 -0.431 -1.724) 1.829 4.309 ( -0.431 -0.431 1.724) 1.829 4.404 ( -3.957 -3.957 -3.715) 6.717 4.404 ( -3.957 -3.957 3.715) 6.717 4.468 ( -2.105 -2.105 -2.492) 3.883 4.468 ( -2.105 -2.105 2.492) 3.883 4.572 ( -1.355 -1.355 -3.141) 3.679 4.572 ( -1.355 -1.355 3.141) 3.679 4.624 ( -0.344 -0.344 -1.651) 1.721 4.624 ( -0.344 -0.344 1.651) 1.721 4.699 ( -2.461 -2.461 -1.369) 3.740 4.699 ( -2.461 -2.461 1.369) 3.740 4.771 ( -1.717 -1.717 -0.863) 2.577 4.771 ( -1.717 -1.717 0.863) 2.577 4.836 ( -2.873 -2.873 -4.314) 5.926 4.836 ( -2.873 -2.873 4.314) 5.926 4.865 ( -4.530 -4.530 -1.458) 6.570 4.865 ( -4.530 -4.530 1.458) 6.570 5.052 ( 1.775 1.775 -2.438) 3.499 5.052 ( 1.775 1.775 2.438) 3.499 5.115 ( 2.002 2.002 -1.597) 3.251 5.115 ( 2.002 2.002 1.597) 3.251 5.190 ( -1.383 -1.383 -5.185) 5.542 5.190 ( -1.383 -1.383 5.185) 5.542 5.254 ( 0.521 0.521 -3.239) 3.321 5.254 ( 0.521 0.521 3.239) 3.321 5.379 ( 0.814 0.814 -2.323) 2.593 5.379 ( 0.814 0.814 2.323) 2.593 5.490 ( -0.060 -0.060 -1.152) 1.155 5.490 ( -0.060 -0.060 1.152) 1.155 5.547 ( -0.264 -0.264 -1.530) 1.575 5.547 ( -0.264 -0.264 1.530) 1.575 5.625 ( -0.898 -0.898 -1.079) 1.667 5.625 ( -0.898 -0.898 1.079) 1.667 5.801 ( 0.730 0.730 -1.319) 1.674 5.801 ( 0.730 0.730 1.319) 1.674 5.853 ( -0.152 -0.152 -0.779) 0.808 5.853 ( -0.152 -0.152 0.779) 0.808 6.075 ( 0.839 0.839 -1.040) 1.578 6.075 ( 0.839 0.839 1.040) 1.578 6.186 ( 2.821 2.821 -2.265) 4.587 6.186 ( 2.821 2.821 2.265) 4.587 6.272 ( 0.821 0.821 -3.671) 3.851 6.272 ( 0.821 0.821 3.671) 3.851 6.692 ( -6.293 -6.293 -3.353) 9.510 6.692 ( -6.293 -6.293 3.353) 9.510 7.136 ( 2.372 2.372 -1.343) 3.614 7.136 ( 2.372 2.372 1.343) 3.614 7.227 ( -2.039 -2.039 -3.845) 4.807 7.227 ( -2.039 -2.039 3.845) 4.807 7.310 ( 2.901 2.901 -1.335) 4.315 7.310 ( 2.901 2.901 1.335) 4.315 7.489 ( -2.199 -2.199 -1.105) 3.300 7.489 ( -2.199 -2.199 1.105) 3.300 7.744 ( -1.611 -1.611 -4.953) 5.452 7.744 ( -1.611 -1.611 4.953) 5.452 8.033 ( -6.316 -6.316 -1.826) 9.117 8.033 ( -6.316 -6.316 1.826) 9.117 8.516 ( 1.695 1.695 -1.857) 3.032 8.516 ( 1.695 1.695 1.857) 3.032 8.527 ( 1.785 1.785 -3.376) 4.216 8.527 ( 1.785 1.785 3.376) 4.216 17.796 ( 2.495 2.495 -1.954) 4.033 17.796 ( 2.495 2.495 1.954) 4.033 17.956 ( -2.367 -2.367 -0.779) 3.437 17.956 ( -2.367 -2.367 0.779) 3.437 18.012 ( 0.077 0.077 -1.737) 1.741 18.012 ( 0.077 0.077 1.737) 1.741 18.074 ( -1.574 -1.574 -0.718) 2.339 18.074 ( -1.574 -1.574 0.718) 2.339 18.715 ( 0.190 0.190 -0.649) 0.703 18.715 ( 0.190 0.190 0.649) 0.703 18.759 ( -0.758 -0.758 -0.946) 1.430 18.759 ( -0.758 -0.758 0.946) 1.430 19.080 ( 5.178 5.178 -2.936) 7.889 19.080 ( 5.178 5.178 2.936) 7.889 19.336 ( 0.321 0.321 -6.521) 6.536 19.336 ( 0.321 0.321 6.521) 6.536 ======================= Grid point 132 (29/30) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 -9.204 -0.000) 9.204 0.682 ( 0.000 -9.204 0.000) 9.204 0.932 ( 0.000 -16.806 -0.000) 16.806 0.932 ( 0.000 -16.806 0.000) 16.806 1.598 ( 0.000 10.057 -0.000) 10.057 1.598 ( 0.000 10.057 0.000) 10.057 1.718 ( 0.000 7.719 -0.000) 7.719 1.718 ( 0.000 7.719 0.000) 7.719 1.903 ( 0.000 7.491 -0.000) 7.491 1.903 ( 0.000 7.491 0.000) 7.491 1.923 ( 0.000 1.622 -0.000) 1.622 1.923 ( -0.000 1.622 0.000) 1.622 2.149 ( 0.000 -6.656 -0.000) 6.656 2.149 ( 0.000 -6.656 0.000) 6.656 2.190 ( 0.000 -2.612 -0.000) 2.612 2.190 ( 0.000 -2.612 0.000) 2.612 2.399 ( 0.000 -4.567 -0.000) 4.567 2.399 ( 0.000 -4.567 0.000) 4.567 2.441 ( 0.000 -0.209 -0.000) 0.209 2.441 ( 0.000 -0.209 0.000) 0.209 2.566 ( 0.000 2.781 -0.000) 2.781 2.566 ( 0.000 2.781 0.000) 2.781 2.600 ( 0.000 4.699 -0.000) 4.699 2.600 ( 0.000 4.699 0.000) 4.699 2.802 ( 0.000 0.830 -0.000) 0.830 2.802 ( 0.000 0.830 0.000) 0.830 2.810 ( -0.000 -1.922 -0.000) 1.922 2.810 ( 0.000 -1.922 0.000) 1.922 2.963 ( -0.000 0.382 -0.000) 0.382 2.963 ( 0.000 0.382 0.000) 0.382 2.992 ( 0.000 1.316 -0.000) 1.316 2.992 ( 0.000 1.316 0.000) 1.316 3.099 ( -0.000 0.926 -0.000) 0.926 3.099 ( -0.000 0.926 0.000) 0.926 3.151 ( 0.000 2.466 -0.000) 2.466 3.151 ( 0.000 2.466 0.000) 2.466 3.194 ( 0.000 5.536 -0.000) 5.536 3.194 ( 0.000 5.536 0.000) 5.536 3.224 ( 0.000 5.596 -0.000) 5.596 3.224 ( 0.000 5.596 0.000) 5.596 3.378 ( 0.000 0.298 -0.000) 0.298 3.378 ( 0.000 0.298 0.000) 0.298 3.387 ( -0.000 1.035 -0.000) 1.035 3.387 ( -0.000 1.035 0.000) 1.035 3.582 ( 0.000 -0.947 -0.000) 0.947 3.582 ( 0.000 -0.947 0.000) 0.947 3.629 ( 0.000 3.745 0.000) 3.745 3.629 ( 0.000 3.745 0.000) 3.745 3.700 ( 0.000 5.489 -0.000) 5.489 3.700 ( 0.000 5.489 0.000) 5.489 3.807 ( 0.000 -1.477 -0.000) 1.477 3.807 ( 0.000 -1.477 0.000) 1.477 3.952 ( 0.000 -1.905 -0.000) 1.905 3.952 ( 0.000 -1.905 0.000) 1.905 3.969 ( -0.000 0.752 -0.000) 0.752 3.969 ( -0.000 0.752 0.000) 0.752 4.043 ( 0.000 0.717 -0.000) 0.717 4.043 ( 0.000 0.717 0.000) 0.717 4.099 ( 0.000 3.535 -0.000) 3.535 4.099 ( 0.000 3.535 0.000) 3.535 4.162 ( 0.000 1.026 -0.000) 1.026 4.162 ( 0.000 1.026 0.000) 1.026 4.205 ( 0.000 1.948 -0.000) 1.948 4.205 ( 0.000 1.948 0.000) 1.948 4.285 ( -0.000 -2.781 0.000) 2.781 4.285 ( 0.000 -2.781 0.000) 2.781 4.324 ( -0.000 -4.827 -0.000) 4.827 4.324 ( 0.000 -4.827 0.000) 4.827 4.388 ( 0.000 -3.975 -0.000) 3.975 4.388 ( 0.000 -3.975 0.000) 3.975 4.424 ( -0.000 0.526 -0.000) 0.526 4.424 ( 0.000 0.526 0.000) 0.526 4.566 ( 0.000 1.470 -0.000) 1.470 4.566 ( 0.000 1.470 0.000) 1.470 4.591 ( -0.000 -2.680 0.000) 2.680 4.591 ( 0.000 -2.680 0.000) 2.680 4.705 ( 0.000 -3.013 0.000) 3.013 4.705 ( -0.000 -3.013 0.000) 3.013 4.733 ( 0.000 -4.463 -0.000) 4.463 4.733 ( 0.000 -4.463 0.000) 4.463 4.797 ( 0.000 -4.279 -0.000) 4.279 4.797 ( 0.000 -4.279 0.000) 4.279 4.810 ( 0.000 -4.393 -0.000) 4.393 4.810 ( 0.000 -4.393 0.000) 4.393 5.075 ( 0.000 2.857 -0.000) 2.857 5.075 ( 0.000 2.857 0.000) 2.857 5.157 ( -0.000 4.913 -0.000) 4.913 5.157 ( -0.000 4.913 0.000) 4.913 5.157 ( 0.000 -1.361 -0.000) 1.361 5.157 ( 0.000 -1.361 0.000) 1.361 5.279 ( 0.000 -1.371 -0.000) 1.371 5.279 ( 0.000 -1.371 0.000) 1.371 5.357 ( 0.000 4.822 0.000) 4.822 5.357 ( 0.000 4.822 0.000) 4.822 5.519 ( 0.000 1.478 -0.000) 1.478 5.519 ( 0.000 1.478 0.000) 1.478 5.525 ( -0.000 -4.085 -0.000) 4.085 5.525 ( -0.000 -4.085 0.000) 4.085 5.627 ( 0.000 -3.358 -0.000) 3.358 5.627 ( 0.000 -3.358 0.000) 3.358 5.802 ( 0.000 1.242 -0.000) 1.242 5.802 ( 0.000 1.242 0.000) 1.242 5.850 ( 0.000 -1.697 -0.000) 1.697 5.850 ( 0.000 -1.697 0.000) 1.697 6.080 ( 0.000 4.680 0.000) 4.680 6.080 ( 0.000 4.680 0.000) 4.680 6.214 ( 0.000 -0.879 0.000) 0.879 6.214 ( 0.000 -0.879 0.000) 0.879 6.290 ( 0.000 5.905 0.000) 5.905 6.290 ( 0.000 5.905 0.000) 5.905 6.618 ( 0.000 -9.388 0.000) 9.388 6.618 ( 0.000 -9.388 0.000) 9.388 7.165 ( 0.000 2.737 0.000) 2.737 7.165 ( 0.000 2.737 0.000) 2.737 7.196 ( 0.000 0.106 -0.000) 0.106 7.196 ( 0.000 0.106 0.000) 0.106 7.360 ( 0.000 2.769 0.000) 2.769 7.360 ( 0.000 2.769 0.000) 2.769 7.460 ( 0.000 -0.982 -0.000) 0.982 7.460 ( 0.000 -0.982 0.000) 0.982 7.717 ( 0.000 0.818 -0.000) 0.818 7.717 ( 0.000 0.818 0.000) 0.818 7.968 ( 0.000 -10.647 -0.000) 10.647 7.968 ( 0.000 -10.647 0.000) 10.647 8.531 ( 0.000 2.074 -0.000) 2.074 8.531 ( 0.000 2.074 0.000) 2.074 8.547 ( 0.000 1.452 -0.000) 1.452 8.547 ( 0.000 1.452 0.000) 1.452 17.833 ( 0.000 1.919 -0.000) 1.919 17.833 ( 0.000 1.919 0.000) 1.919 17.914 ( 0.000 -1.206 -0.000) 1.206 17.914 ( 0.000 -1.206 0.000) 1.206 18.017 ( 0.000 0.230 -0.000) 0.230 18.017 ( 0.000 0.230 0.000) 0.230 18.062 ( 0.000 -3.074 0.000) 3.074 18.062 ( 0.000 -3.074 0.000) 3.074 18.719 ( 0.000 0.166 0.000) 0.166 18.719 ( 0.000 0.166 0.000) 0.166 18.749 ( 0.000 -1.059 -0.000) 1.059 18.749 ( 0.000 -1.059 0.000) 1.059 19.135 ( 0.000 7.487 0.000) 7.487 19.135 ( 0.000 7.487 0.000) 7.487 19.334 ( 0.000 -2.509 -0.000) 2.509 19.334 ( 0.000 -2.509 0.000) 2.509 ======================= Grid point 152 (30/30) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -3.344 -3.344 -6.266) 7.851 0.667 ( -3.344 -3.344 -6.266) 7.851 0.667 ( 3.344 3.344 6.266) 7.851 0.667 ( 3.344 3.344 6.266) 7.851 1.763 ( -1.792 -1.792 -4.105) 4.824 1.763 ( -1.792 -1.792 -4.105) 4.824 1.763 ( 1.792 1.792 4.105) 4.824 1.763 ( 1.792 1.792 4.105) 4.824 1.992 ( -3.277 -3.277 -0.109) 4.636 1.992 ( -3.277 -3.277 -0.109) 4.636 1.992 ( 3.277 3.277 0.109) 4.636 1.992 ( 3.277 3.277 0.109) 4.636 2.061 ( -2.383 -2.383 -5.360) 6.332 2.061 ( -2.383 -2.383 -5.360) 6.332 2.061 ( 2.383 2.383 5.360) 6.332 2.061 ( 2.383 2.383 5.360) 6.332 2.388 ( -1.300 -1.300 -1.159) 2.174 2.388 ( -1.300 -1.300 -1.159) 2.174 2.388 ( 1.300 1.300 1.159) 2.174 2.388 ( 1.300 1.300 1.159) 2.174 2.640 ( -0.555 -0.555 -3.091) 3.189 2.640 ( -0.555 -0.555 -3.091) 3.189 2.640 ( 0.555 0.555 3.091) 3.189 2.640 ( 0.555 0.555 3.091) 3.189 2.798 ( -0.121 -0.121 -1.931) 1.938 2.798 ( -0.121 -0.121 -1.931) 1.938 2.798 ( 0.121 0.121 1.931) 1.938 2.798 ( 0.121 0.121 1.931) 1.938 2.980 ( -0.339 -0.339 -4.795) 4.819 2.980 ( -0.339 -0.339 -4.795) 4.819 2.980 ( 0.339 0.339 4.795) 4.819 2.980 ( 0.339 0.339 4.795) 4.819 3.137 ( -1.194 -1.194 -0.465) 1.751 3.137 ( -1.194 -1.194 -0.465) 1.751 3.137 ( 1.194 1.194 0.465) 1.751 3.137 ( 1.194 1.194 0.465) 1.751 3.326 ( -0.582 -0.582 -6.318) 6.371 3.326 ( -0.582 -0.582 -6.318) 6.371 3.326 ( 0.582 0.582 6.318) 6.371 3.326 ( 0.582 0.582 6.318) 6.371 3.369 ( -0.035 -0.035 -6.691) 6.692 3.369 ( -0.035 -0.035 -6.691) 6.692 3.369 ( 0.035 0.035 6.691) 6.692 3.369 ( 0.035 0.035 6.691) 6.692 3.651 ( -3.256 -3.256 -1.193) 4.757 3.651 ( -3.256 -3.256 -1.193) 4.757 3.651 ( 3.256 3.256 1.193) 4.757 3.651 ( 3.256 3.256 1.193) 4.757 3.757 ( -0.306 -0.306 -0.329) 0.543 3.757 ( -0.306 -0.306 -0.329) 0.543 3.757 ( 0.306 0.306 0.329) 0.543 3.757 ( 0.306 0.306 0.329) 0.543 3.896 ( -3.157 -3.157 -0.468) 4.489 3.896 ( -3.157 -3.157 -0.468) 4.489 3.896 ( 3.157 3.157 0.468) 4.489 3.896 ( 3.157 3.157 0.468) 4.489 4.098 ( -0.901 -0.901 -1.507) 1.973 4.098 ( -0.901 -0.901 -1.507) 1.973 4.098 ( 0.901 0.901 1.507) 1.973 4.098 ( 0.901 0.901 1.507) 1.973 4.196 ( -0.392 -0.392 -3.074) 3.124 4.196 ( -0.392 -0.392 -3.074) 3.124 4.196 ( 0.392 0.392 3.074) 3.124 4.196 ( 0.392 0.392 3.074) 3.124 4.279 ( -0.000 -0.000 -2.296) 2.296 4.279 ( -0.000 -0.000 -2.296) 2.296 4.279 ( 0.000 0.000 2.296) 2.296 4.279 ( 0.000 0.000 2.296) 2.296 4.410 ( -1.717 -1.717 -0.529) 2.486 4.410 ( -1.717 -1.717 -0.529) 2.486 4.410 ( 1.717 1.717 0.529) 2.486 4.410 ( 1.717 1.717 0.529) 2.486 4.578 ( -0.826 -0.826 -0.807) 1.420 4.578 ( -0.826 -0.826 -0.807) 1.420 4.578 ( 0.826 0.826 0.807) 1.420 4.578 ( 0.826 0.826 0.807) 1.420 4.667 ( -0.508 -0.508 -0.007) 0.719 4.667 ( -0.508 -0.508 -0.007) 0.719 4.667 ( 0.508 0.508 0.007) 0.719 4.667 ( 0.508 0.508 0.007) 0.719 4.752 ( -0.166 -0.166 -1.629) 1.646 4.752 ( -0.166 -0.166 -1.629) 1.646 4.752 ( 0.166 0.166 1.629) 1.646 4.752 ( 0.166 0.166 1.629) 1.646 5.123 ( -0.618 -0.618 -3.128) 3.248 5.123 ( -0.618 -0.618 -3.128) 3.247 5.123 ( 0.618 0.618 3.128) 3.248 5.123 ( 0.618 0.618 3.128) 3.248 5.247 ( -2.073 -2.073 -0.106) 2.934 5.247 ( -2.073 -2.073 -0.106) 2.934 5.247 ( 2.073 2.073 0.106) 2.934 5.247 ( 2.073 2.073 0.106) 2.934 5.433 ( -2.131 -2.131 -1.481) 3.358 5.433 ( -2.131 -2.131 -1.481) 3.358 5.433 ( 2.131 2.131 1.481) 3.358 5.433 ( 2.131 2.131 1.481) 3.358 5.573 ( -1.931 -1.931 -0.395) 2.759 5.573 ( -1.931 -1.931 -0.395) 2.759 5.573 ( 1.931 1.931 0.395) 2.759 5.573 ( 1.931 1.931 0.395) 2.759 5.817 ( -0.724 -0.724 -0.017) 1.024 5.817 ( -0.724 -0.724 -0.017) 1.024 5.817 ( 0.724 0.724 0.017) 1.024 5.817 ( 0.724 0.724 0.017) 1.024 6.162 ( -2.573 -2.573 -0.171) 3.643 6.162 ( -2.573 -2.573 -0.171) 3.643 6.162 ( 2.573 2.573 0.171) 3.643 6.162 ( 2.573 2.573 0.171) 3.643 6.439 ( -5.606 -5.606 -0.637) 7.953 6.439 ( -5.606 -5.606 -0.637) 7.953 6.439 ( 5.606 5.606 0.637) 7.953 6.439 ( 5.606 5.606 0.637) 7.953 7.194 ( -0.042 -0.042 -2.394) 2.395 7.194 ( -0.042 -0.042 -2.394) 2.395 7.194 ( 0.042 0.042 2.394) 2.395 7.194 ( 0.042 0.042 2.394) 2.395 7.424 ( -1.034 -1.034 -2.969) 3.310 7.424 ( -1.034 -1.034 -2.969) 3.310 7.424 ( 1.034 1.034 2.969) 3.310 7.424 ( 1.034 1.034 2.969) 3.310 7.788 ( -3.391 -3.391 -3.282) 5.811 7.788 ( -3.391 -3.391 -3.282) 5.811 7.788 ( 3.391 3.391 3.282) 5.811 7.788 ( 3.391 3.391 3.282) 5.811 8.557 ( -0.029 -0.029 -3.824) 3.825 8.557 ( -0.029 -0.029 -3.824) 3.825 8.557 ( 0.029 0.029 3.824) 3.825 8.557 ( 0.029 0.029 3.824) 3.825 17.876 ( -1.502 -1.502 -0.181) 2.132 17.876 ( -1.502 -1.502 -0.181) 2.132 17.876 ( 1.502 1.502 0.181) 2.132 17.876 ( 1.502 1.502 0.181) 2.132 18.027 ( -0.529 -0.529 -0.148) 0.763 18.027 ( -0.529 -0.529 -0.148) 0.763 18.027 ( 0.529 0.529 0.148) 0.763 18.027 ( 0.529 0.529 0.148) 0.763 18.730 ( -0.535 -0.535 -0.075) 0.760 18.730 ( -0.535 -0.535 -0.075) 0.760 18.730 ( 0.535 0.535 0.075) 0.760 18.730 ( 0.535 0.535 0.075) 0.760 19.259 ( -3.511 -3.511 -0.001) 4.966 19.259 ( -3.511 -3.511 -0.001) 4.966 19.259 ( 3.511 3.511 0.001) 4.966 19.259 ( 3.511 3.511 0.001) 4.966 =================== 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 3/20736 10.0 51.118 51.118 40.787 0.000 0.000 0.000 3/20736 20.0 9.591 9.591 8.367 0.000 0.000 0.000 3/20736 30.0 4.279 4.279 3.726 0.000 0.000 0.000 3/20736 40.0 2.594 2.594 2.251 0.000 0.000 0.000 3/20736 50.0 1.824 1.824 1.580 0.000 0.000 0.000 3/20736 60.0 1.399 1.399 1.209 0.000 0.000 0.000 3/20736 70.0 1.134 1.134 0.978 0.000 0.000 0.000 3/20736 80.0 0.955 0.955 0.822 0.000 0.000 0.000 3/20736 90.0 0.826 0.826 0.709 0.000 0.000 0.000 3/20736 100.0 0.730 0.730 0.625 0.000 0.000 0.000 3/20736 110.0 0.654 0.654 0.560 0.000 0.000 0.000 3/20736 120.0 0.594 0.594 0.507 0.000 0.000 0.000 3/20736 130.0 0.545 0.545 0.465 0.000 0.000 0.000 3/20736 140.0 0.505 0.505 0.429 0.000 0.000 0.000 3/20736 150.0 0.470 0.470 0.399 0.000 0.000 0.000 3/20736 160.0 0.441 0.441 0.374 0.000 0.000 0.000 3/20736 170.0 0.416 0.416 0.352 0.000 0.000 0.000 3/20736 180.0 0.394 0.394 0.332 0.000 0.000 0.000 3/20736 190.0 0.374 0.374 0.315 0.000 0.000 0.000 3/20736 200.0 0.357 0.357 0.300 0.000 0.000 0.000 3/20736 210.0 0.342 0.342 0.287 0.000 0.000 0.000 3/20736 220.0 0.328 0.328 0.274 0.000 0.000 0.000 3/20736 230.0 0.315 0.315 0.263 0.000 0.000 0.000 3/20736 240.0 0.303 0.303 0.253 0.000 0.000 0.000 3/20736 250.0 0.293 0.293 0.244 0.000 0.000 0.000 3/20736 260.0 0.283 0.283 0.235 0.000 0.000 0.000 3/20736 270.0 0.274 0.274 0.227 0.000 0.000 0.000 3/20736 280.0 0.265 0.265 0.220 0.000 0.000 0.000 3/20736 290.0 0.257 0.257 0.213 0.000 0.000 0.000 3/20736 300.0 0.250 0.250 0.207 0.000 0.000 0.000 3/20736 310.0 0.243 0.243 0.201 0.000 0.000 0.000 3/20736 320.0 0.236 0.236 0.195 0.000 0.000 0.000 3/20736 330.0 0.230 0.230 0.190 0.000 0.000 0.000 3/20736 340.0 0.224 0.224 0.184 0.000 0.000 0.000 3/20736 350.0 0.219 0.219 0.180 0.000 0.000 0.000 3/20736 360.0 0.213 0.213 0.175 0.000 0.000 0.000 3/20736 370.0 0.208 0.208 0.171 0.000 0.000 0.000 3/20736 380.0 0.203 0.203 0.167 0.000 0.000 0.000 3/20736 390.0 0.199 0.199 0.163 0.000 0.000 0.000 3/20736 400.0 0.194 0.194 0.159 0.000 0.000 0.000 3/20736 410.0 0.190 0.190 0.156 0.000 0.000 0.000 3/20736 420.0 0.186 0.186 0.152 0.000 0.000 0.000 3/20736 430.0 0.182 0.182 0.149 0.000 0.000 0.000 3/20736 440.0 0.179 0.179 0.146 0.000 0.000 0.000 3/20736 450.0 0.175 0.175 0.143 0.000 0.000 0.000 3/20736 460.0 0.172 0.172 0.140 0.000 0.000 0.000 3/20736 470.0 0.168 0.168 0.137 0.000 0.000 0.000 3/20736 480.0 0.165 0.165 0.135 0.000 0.000 0.000 3/20736 490.0 0.162 0.162 0.132 0.000 0.000 0.000 3/20736 500.0 0.159 0.159 0.130 0.000 0.000 0.000 3/20736 510.0 0.157 0.157 0.127 0.000 0.000 0.000 3/20736 520.0 0.154 0.154 0.125 0.000 0.000 0.000 3/20736 530.0 0.151 0.151 0.123 0.000 0.000 0.000 3/20736 540.0 0.149 0.149 0.121 0.000 0.000 0.000 3/20736 550.0 0.146 0.146 0.119 0.000 0.000 0.000 3/20736 560.0 0.144 0.144 0.117 0.000 0.000 0.000 3/20736 570.0 0.141 0.141 0.115 0.000 0.000 0.000 3/20736 580.0 0.139 0.139 0.113 0.000 0.000 0.000 3/20736 590.0 0.137 0.137 0.111 0.000 0.000 0.000 3/20736 600.0 0.135 0.135 0.109 0.000 0.000 0.000 3/20736 610.0 0.133 0.133 0.108 0.000 0.000 0.000 3/20736 620.0 0.131 0.131 0.106 0.000 0.000 0.000 3/20736 630.0 0.129 0.129 0.104 0.000 0.000 0.000 3/20736 640.0 0.127 0.127 0.103 0.000 0.000 0.000 3/20736 650.0 0.125 0.125 0.101 0.000 0.000 0.000 3/20736 660.0 0.124 0.124 0.100 0.000 0.000 0.000 3/20736 670.0 0.122 0.122 0.098 0.000 0.000 0.000 3/20736 680.0 0.120 0.120 0.097 0.000 0.000 0.000 3/20736 690.0 0.119 0.119 0.096 0.000 0.000 0.000 3/20736 700.0 0.117 0.117 0.094 0.000 0.000 0.000 3/20736 710.0 0.115 0.115 0.093 0.000 0.000 0.000 3/20736 720.0 0.114 0.114 0.092 0.000 0.000 0.000 3/20736 730.0 0.112 0.112 0.091 0.000 0.000 0.000 3/20736 740.0 0.111 0.111 0.089 0.000 0.000 0.000 3/20736 750.0 0.110 0.110 0.088 0.000 0.000 0.000 3/20736 760.0 0.108 0.108 0.087 0.000 0.000 0.000 3/20736 770.0 0.107 0.107 0.086 0.000 0.000 0.000 3/20736 780.0 0.106 0.106 0.085 0.000 0.000 0.000 3/20736 790.0 0.104 0.104 0.084 0.000 0.000 0.000 3/20736 800.0 0.103 0.103 0.083 0.000 0.000 0.000 3/20736 810.0 0.102 0.102 0.082 0.000 0.000 0.000 3/20736 820.0 0.101 0.101 0.081 0.000 0.000 0.000 3/20736 830.0 0.100 0.100 0.080 0.000 0.000 0.000 3/20736 840.0 0.098 0.098 0.079 0.000 0.000 0.000 3/20736 850.0 0.097 0.097 0.078 0.000 0.000 0.000 3/20736 860.0 0.096 0.096 0.077 0.000 0.000 0.000 3/20736 870.0 0.095 0.095 0.077 0.000 0.000 0.000 3/20736 880.0 0.094 0.094 0.076 0.000 0.000 0.000 3/20736 890.0 0.093 0.093 0.075 0.000 0.000 0.000 3/20736 900.0 0.092 0.092 0.074 0.000 0.000 0.000 3/20736 910.0 0.091 0.091 0.073 0.000 0.000 0.000 3/20736 920.0 0.090 0.090 0.073 0.000 0.000 0.000 3/20736 930.0 0.089 0.089 0.072 0.000 0.000 0.000 3/20736 940.0 0.088 0.088 0.071 0.000 0.000 0.000 3/20736 950.0 0.088 0.088 0.070 0.000 0.000 0.000 3/20736 960.0 0.087 0.087 0.070 0.000 0.000 0.000 3/20736 970.0 0.086 0.086 0.069 0.000 0.000 0.000 3/20736 980.0 0.085 0.085 0.068 0.000 0.000 0.000 3/20736 990.0 0.084 0.084 0.068 0.000 0.000 0.000 3/20736 1000.0 0.083 0.083 0.067 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:04:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|